ZINC00576566 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.9240 8.4341 2.3523 C 0 0 0 0 0 0 3.1093 7.2076 2.7886 C 0 0 0 0 0 0 2.7088 6.3193 1.6189 C 0 0 0 0 0 0 3.3297 5.1396 1.3612 C 0 0 0 0 0 0 2.9853 4.3053 0.3064 N 0 0 0 0 0 0 1.9265 4.6665 -0.5415 C 0 0 0 0 0 0 1.5654 3.9679 -1.4837 O 0 0 0 0 0 0 1.2817 5.8619 -0.2715 N 0 0 0 0 0 0 0.5196 6.1245 -0.8742 H 0 0 0 0 0 0 1.5926 6.7368 0.7633 C 0 0 0 0 0 0 0.9320 7.7658 0.8916 O 0 0 0 0 0 0 3.7198 3.0200 0.0189 C 0 0 2 0 0 0 3.8267 2.9471 -1.0673 H 0 0 0 0 0 0 3.0035 1.8135 0.6471 C 0 0 0 0 0 0 4.0834 1.1958 1.5260 C 0 0 2 0 0 0 3.9781 1.5610 2.5490 H 0 0 0 0 0 0 5.3681 1.7499 0.9045 C 0 0 1 0 0 0 5.5975 1.2250 -0.0261 H 0 0 0 0 0 0 4.9849 3.0815 0.5958 O 0 0 0 0 0 0 6.5977 1.7670 1.8233 C 0 0 0 0 0 0 7.6537 2.5517 1.1997 N 0 0 0 0 0 0 8.4946 2.1154 0.2586 C 0 0 0 0 0 0 8.6054 0.9306 -0.0455 O 0 0 0 0 0 0 9.3012 3.1983 -0.4776 C 0 0 2 0 0 0 9.4376 2.9149 -1.5202 H 0 0 0 0 0 0 10.6980 3.3305 0.1406 C 0 0 0 0 0 0 8.6522 4.4697 -0.3517 O 0 0 0 0 0 0 7.4900 4.7350 -1.0565 C 0 0 0 0 0 0 7.0755 4.0025 -2.1984 C 0 0 0 0 0 0 5.8861 4.3369 -2.8723 C 0 0 0 0 0 0 5.0977 5.4074 -2.4179 C 0 0 0 0 0 0 5.5004 6.1373 -1.2857 C 0 0 0 0 0 0 6.6859 5.8072 -0.5961 C 0 0 0 0 0 0 7.0523 6.5728 0.6045 C 0 0 0 0 0 0 6.9193 6.0012 1.8883 C 0 0 0 0 0 0 7.2609 6.7335 3.0417 C 0 0 0 0 0 0 7.7390 8.0518 2.9201 C 0 0 0 0 0 0 7.8717 8.6337 1.6451 C 0 0 0 0 0 0 7.5280 7.8965 0.4949 C 0 0 0 0 0 0 4.0264 -0.2177 1.4998 O 0 0 0 0 0 0 4.8180 8.1401 1.8032 H 0 0 0 0 0 0 3.3390 9.0897 1.7063 H 0 0 0 0 0 0 4.2424 9.0192 3.2151 H 0 0 0 0 0 0 2.2107 7.5258 3.3193 H 0 0 0 0 0 0 3.6928 6.6255 3.5021 H 0 0 0 0 0 0 4.1359 4.8466 2.0153 H 0 0 0 0 0 0 2.1255 2.1185 1.2173 H 0 0 0 0 0 0 2.6877 1.1497 -0.1589 H 0 0 0 0 0 0 6.3514 2.2193 2.7837 H 0 0 0 0 0 0 6.9354 0.7487 2.0261 H 0 0 0 0 0 0 7.6187 3.5574 1.2910 H 0 0 0 0 0 0 11.2447 2.3887 0.0799 H 0 0 0 0 0 0 11.2811 4.0886 -0.3816 H 0 0 0 0 0 0 10.6409 3.6189 1.1906 H 0 0 0 0 0 0 7.6506 3.1778 -2.5877 H 0 0 0 0 0 0 5.5804 3.7725 -3.7414 H 0 0 0 0 0 0 4.1804 5.6640 -2.9286 H 0 0 0 0 0 0 4.8832 6.9490 -0.9286 H 0 0 0 0 0 0 6.5408 4.9958 1.9869 H 0 0 0 0 0 0 7.1537 6.2863 4.0191 H 0 0 0 0 0 0 8.0019 8.6171 3.8026 H 0 0 0 0 0 0 8.2375 9.6455 1.5474 H 0 0 0 0 0 0 7.6333 8.3471 -0.4816 H 0 0 0 0 0 0 3.2295 -0.5082 1.9193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC00576566 > 12_S_19_5_14_13 > 15_R_40_17_14_16 > 17_S_19_15_20_18 > 24_S_27_22_26_25 > -8.80494 > 9.47649e-05 > 1 > 12_S_19_5_14_13 > 15_R_40_17_14_16 > 17_S_19_15_20_18 > 24_S_27_22_26_25 $$$$ ZINC00579071 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.5045 12.5134 -3.2473 C 0 0 0 0 0 0 -7.9760 12.8538 -1.9728 C 0 0 0 0 0 0 -8.1769 12.0086 -0.8543 C 0 0 0 0 0 0 -8.9159 10.8338 -1.0707 C 0 0 0 0 0 0 -9.4263 10.5056 -2.3010 C 0 0 0 0 0 0 -9.2453 11.3203 -3.4309 C 0 0 0 0 0 0 -10.1362 9.2119 -2.1524 C 0 0 0 0 0 0 -10.7122 8.6044 -3.0548 O 0 0 0 0 0 0 -10.0125 8.8541 -0.8521 N 0 0 0 0 0 0 -9.2985 9.7522 -0.1294 C 0 0 0 0 0 0 -9.0145 9.7196 1.0675 O 0 0 0 0 0 0 -10.5370 7.5992 -0.3071 C 0 0 0 0 0 0 -9.6576 6.4090 -0.7166 C 0 0 0 0 0 0 -8.3373 6.6553 -0.2542 O 0 0 0 0 0 0 -7.3490 5.7522 -0.5716 C 0 0 0 0 0 0 -6.0412 6.0744 -0.1531 C 0 0 0 0 0 0 -4.9623 5.2126 -0.4323 C 0 0 0 0 0 0 -5.1932 4.0187 -1.1391 C 0 0 0 0 0 0 -6.4931 3.6761 -1.5578 C 0 0 0 0 0 0 -7.5697 4.5417 -1.2776 C 0 0 0 0 0 0 -3.8266 2.9011 -1.4475 S 0 0 0 0 0 0 -2.6333 3.7222 -1.6864 O 0 0 0 0 0 0 -4.2417 1.9254 -2.4665 O 0 0 0 0 0 0 -3.5937 1.9591 0.1261 C 0 0 1 0 0 0 -3.2300 2.6725 0.8668 H 0 0 0 0 0 0 -4.9494 1.3638 0.5712 C 0 0 0 0 0 0 -4.8194 0.4405 1.7902 C 0 0 0 0 0 0 -3.8142 -0.6825 1.5162 C 0 0 0 0 0 0 -2.4478 -0.0943 1.1421 C 0 0 0 0 0 0 -2.5291 0.8479 -0.0845 C 0 0 2 0 0 0 -2.8292 0.2453 -0.9433 H 0 0 0 0 0 0 -1.1392 1.4419 -0.3733 C 0 0 0 0 0 0 -0.4763 1.9130 0.5508 O 0 0 0 0 0 0 -0.6916 1.3591 -1.6349 N 0 0 0 0 0 0 0.7116 1.1895 -1.7685 O 0 0 0 0 0 0 -8.3380 13.1727 -4.0874 H 0 0 0 0 0 0 -7.4127 13.7688 -1.8556 H 0 0 0 0 0 0 -7.7819 12.2493 0.1231 H 0 0 0 0 0 0 -9.6541 11.0433 -4.3927 H 0 0 0 0 0 0 -11.5571 7.4462 -0.6626 H 0 0 0 0 0 0 -10.5991 7.6524 0.7813 H 0 0 0 0 0 0 -9.6699 6.2865 -1.8011 H 0 0 0 0 0 0 -10.0487 5.4932 -0.2709 H 0 0 0 0 0 0 -5.8665 6.9942 0.3869 H 0 0 0 0 0 0 -3.9598 5.4610 -0.1136 H 0 0 0 0 0 0 -6.6559 2.7527 -2.0948 H 0 0 0 0 0 0 -8.5539 4.2535 -1.6144 H 0 0 0 0 0 0 -5.6536 2.1611 0.8090 H 0 0 0 0 0 0 -5.3896 0.8038 -0.2558 H 0 0 0 0 0 0 -4.5022 1.0172 2.6605 H 0 0 0 0 0 0 -5.7923 0.0153 2.0407 H 0 0 0 0 0 0 -3.7164 -1.3188 2.3966 H 0 0 0 0 0 0 -4.1779 -1.3210 0.7098 H 0 0 0 0 0 0 -1.7431 -0.9030 0.9417 H 0 0 0 0 0 0 -2.0471 0.4439 2.0034 H 0 0 0 0 0 0 -1.1855 0.8656 -2.3646 H 0 0 0 0 0 0 0.8910 1.4485 -2.6596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 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 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 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 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC00579071 > 24_S_21_30_26_25 > 30_R_24_32_29_31 > 17.7722 > 0.000139317 > 1 > 24_S_21_30_26_25 > 30_R_24_32_29_31 $$$$ ZINC00581841 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 13.7865 8.7543 5.8881 C 0 0 0 0 0 0 13.1498 7.5087 5.6432 O 0 0 0 0 0 0 11.8589 7.3379 6.0926 C 0 0 0 0 0 0 11.1065 8.3381 6.7574 C 0 0 0 0 0 0 9.7890 8.0772 7.1821 C 0 0 0 0 0 0 9.2041 6.8171 6.9495 C 0 0 0 0 0 0 7.8835 6.5558 7.3731 C 0 0 0 0 0 0 7.3046 5.2940 7.1320 C 0 0 0 0 0 0 8.0507 4.2992 6.4723 C 0 0 0 0 0 0 9.3707 4.5474 6.0501 C 0 0 0 0 0 0 9.9502 5.8109 6.2864 C 0 0 0 0 0 0 11.2680 6.0792 5.8642 C 0 0 0 0 0 0 7.2837 2.7195 6.1327 S 0 0 0 0 0 0 6.5816 2.2675 7.3404 O 0 0 0 0 0 0 8.2558 1.8556 5.4481 O 0 0 0 0 0 0 6.0771 3.1240 4.9916 N 0 0 1 0 0 0 6.4761 3.4221 3.6161 C 0 0 2 0 0 0 7.2721 2.7474 3.2972 H 0 0 0 0 0 0 6.8802 4.8879 3.4160 C 0 0 0 0 0 0 6.2722 5.2871 2.0661 C 0 0 0 0 0 0 5.2438 4.2923 1.7961 N 0 0 0 0 0 0 5.3315 3.2477 2.6369 C 0 0 0 0 0 0 4.5989 2.2632 2.6946 O 0 0 0 0 0 0 4.2865 4.5714 0.7157 C 0 0 0 0 0 0 3.1239 3.5979 0.5387 C 0 0 0 0 0 0 3.2643 2.5331 -0.3784 C 0 0 0 0 0 0 2.2078 1.6179 -0.5848 C 0 0 0 0 0 0 0.9975 1.7831 0.1254 C 0 0 0 0 0 0 -0.0569 0.8820 -0.0996 C 0 0 0 0 0 0 0.1400 -0.1527 -1.0270 C 0 0 0 0 0 0 1.2912 -0.3275 -1.7037 N 0 0 0 0 0 0 2.2950 0.5317 -1.4828 C 0 0 0 0 0 0 3.4024 0.2682 -2.1848 N 0 0 0 0 0 0 0.8535 2.8427 1.0464 C 0 0 0 0 0 0 1.9151 3.7412 1.2642 C 0 0 0 0 0 0 1.7574 4.7261 2.1620 N 0 0 0 0 0 0 13.2619 9.5739 5.3952 H 0 0 0 0 0 0 13.8600 8.9616 6.9566 H 0 0 0 0 0 0 14.8000 8.7248 5.4883 H 0 0 0 0 0 0 11.5176 9.3161 6.9548 H 0 0 0 0 0 0 9.2317 8.8518 7.6885 H 0 0 0 0 0 0 7.3104 7.3175 7.8818 H 0 0 0 0 0 0 6.2933 5.0767 7.4449 H 0 0 0 0 0 0 9.9238 3.7689 5.5449 H 0 0 0 0 0 0 11.8425 5.3159 5.3597 H 0 0 0 0 0 0 5.3848 2.3720 4.9695 H 0 0 0 0 0 0 6.4617 5.5158 4.2044 H 0 0 0 0 0 0 7.9624 5.0230 3.4271 H 0 0 0 0 0 0 7.0228 5.2469 1.2752 H 0 0 0 0 0 0 5.8628 6.2979 2.0951 H 0 0 0 0 0 0 4.8439 4.6105 -0.2204 H 0 0 0 0 0 0 3.8833 5.5760 0.8474 H 0 0 0 0 0 0 4.1844 2.4218 -0.9281 H 0 0 0 0 0 0 -0.9972 0.9743 0.4199 H 0 0 0 0 0 0 -0.6465 -0.8650 -1.2299 H 0 0 0 0 0 0 3.4123 -0.6369 -2.6281 H 0 0 0 0 0 0 4.2790 0.5688 -1.7944 H 0 0 0 0 0 0 -0.0754 2.9509 1.5813 H 0 0 0 0 0 0 2.5946 5.1216 2.5608 H 0 0 0 0 0 0 1.0004 4.6419 2.8239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 35 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 34 2 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00581841 > 17_R_16_22_19_18 > -75.4418 > 0.000100606 > 1 > 16_R_13_17_46 > 17_R_16_22_19_18 $$$$ ZINC00587752 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 8.1894 -4.2238 4.1145 C 0 0 0 0 0 0 7.3464 -4.2395 5.3990 C 0 0 0 0 0 0 7.3174 -5.6361 6.0394 C 0 0 0 0 0 0 7.8248 -3.1772 6.3927 C 0 0 0 0 0 0 9.1306 -3.2917 6.9236 C 0 0 0 0 0 0 9.6250 -2.3481 7.8417 C 0 0 0 0 0 0 8.8153 -1.2725 8.2421 C 0 0 0 0 0 0 7.5149 -1.1439 7.7219 C 0 0 0 0 0 0 7.0061 -2.0852 6.7971 C 0 0 0 0 0 0 5.5911 -1.9073 6.2559 C 0 0 0 0 0 0 4.9370 -0.7464 6.7571 O 0 0 0 0 0 0 3.6589 -0.4765 6.3214 C 0 0 0 0 0 0 3.0500 0.6916 6.8246 C 0 0 0 0 0 0 1.7479 1.0541 6.4272 C 0 0 0 0 0 0 1.0495 0.2550 5.5036 C 0 0 0 0 0 0 1.6305 -0.9334 5.0206 C 0 0 0 0 0 0 2.9332 -1.2941 5.4177 C 0 0 0 0 0 0 -0.6214 0.7010 5.0077 S 0 0 0 0 0 0 -1.1603 1.6565 5.9863 O 0 0 0 0 0 0 -1.3737 -0.5350 4.7545 O 0 0 0 0 0 0 -0.4801 1.5416 3.4766 N 0 0 1 0 0 0 -0.4214 3.0245 3.5008 C 0 0 0 0 0 0 1.0078 3.5818 3.3015 C 0 0 1 0 0 0 1.7084 2.9371 2.0949 C 0 0 0 0 0 0 1.6203 1.4074 2.1529 C 0 0 0 0 0 0 0.1499 0.9396 2.2632 C 0 0 1 0 0 0 -0.3670 1.3802 1.4098 H 0 0 0 0 0 0 -0.0123 -0.5708 1.9831 C 0 0 0 0 0 0 0.9670 -1.2436 1.6580 O 0 0 0 0 0 0 -1.2453 -1.0834 2.0958 N 0 0 0 0 0 0 -1.2962 -2.5011 2.1971 O 0 0 0 0 0 0 0.9758 5.1099 3.1622 C 0 0 0 0 0 0 1.7559 3.3190 4.4637 O 0 0 0 0 0 0 8.1634 -3.2398 3.6451 H 0 0 0 0 0 0 9.2333 -4.4696 4.3097 H 0 0 0 0 0 0 7.8121 -4.9439 3.3881 H 0 0 0 0 0 0 6.3243 -4.0314 5.0913 H 0 0 0 0 0 0 6.6819 -5.6436 6.9257 H 0 0 0 0 0 0 6.9211 -6.3779 5.3457 H 0 0 0 0 0 0 8.3107 -5.9676 6.3419 H 0 0 0 0 0 0 9.7665 -4.1126 6.6267 H 0 0 0 0 0 0 10.6246 -2.4507 8.2384 H 0 0 0 0 0 0 9.1894 -0.5453 8.9480 H 0 0 0 0 0 0 6.9084 -0.3097 8.0430 H 0 0 0 0 0 0 5.0110 -2.7914 6.5253 H 0 0 0 0 0 0 5.6489 -1.8438 5.1681 H 0 0 0 0 0 0 3.5890 1.3166 7.5214 H 0 0 0 0 0 0 1.2854 1.9529 6.8088 H 0 0 0 0 0 0 1.0756 -1.5707 4.3482 H 0 0 0 0 0 0 3.3468 -2.2059 5.0148 H 0 0 0 0 0 0 -0.8625 3.4221 4.4147 H 0 0 0 0 0 0 -1.0619 3.3909 2.6981 H 0 0 0 0 0 0 1.2352 3.2808 1.1740 H 0 0 0 0 0 0 2.7514 3.2499 2.0347 H 0 0 0 0 0 0 2.2009 1.0308 2.9949 H 0 0 0 0 0 0 2.0894 0.9973 1.2572 H 0 0 0 0 0 0 -1.8737 -0.6614 2.7730 H 0 0 0 0 0 0 -2.2190 -2.7023 2.1758 H 0 0 0 0 0 0 0.5166 5.5772 4.0347 H 0 0 0 0 0 0 0.3975 5.4143 2.2891 H 0 0 0 0 0 0 1.9767 5.5286 3.0523 H 0 0 0 0 0 0 2.6444 3.6140 4.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC00587752 > 23_S_33_22_24_32 > 26_S_21_28_25_27 > -4.97714 > 8.17833e-05 > 1 > 21_S_18_26_22 > 23_S_33_22_24_32 > 26_S_21_28_25_27 $$$$ ZINC00588296 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.1160 2.0531 1.7895 C 0 0 0 0 0 0 0.8179 1.5641 1.4881 O 0 0 0 0 0 0 0.6907 0.2579 1.0621 C 0 0 0 0 0 0 1.7882 -0.6113 0.8548 C 0 0 0 0 0 0 1.5717 -1.9370 0.4313 C 0 0 0 0 0 0 0.2658 -2.4023 0.1835 C 0 0 0 0 0 0 -0.8444 -1.5475 0.3822 C 0 0 0 0 0 0 -0.6175 -0.2229 0.8215 C 0 0 0 0 0 0 -1.6891 0.6039 1.0351 O 0 0 0 0 0 0 -2.0242 1.3822 -0.1005 C 0 0 0 0 0 0 -2.1532 -1.9285 0.1684 O 0 0 0 0 0 0 -2.4095 -3.2623 -0.2439 C 0 0 0 0 0 0 2.7249 -2.8432 0.2261 C 0 0 0 0 0 0 3.2160 -3.0477 -1.1533 C 0 0 0 0 0 0 2.5506 -2.4986 -2.2770 C 0 0 0 0 0 0 3.0450 -2.7048 -3.5778 C 0 0 0 0 0 0 4.2122 -3.4601 -3.7738 C 0 0 0 0 0 0 4.8840 -4.0076 -2.6669 C 0 0 0 0 0 0 4.3905 -3.8037 -1.3574 C 0 0 0 0 0 0 5.1170 -4.3947 -0.1836 C 0 0 0 0 0 0 6.1541 -5.0318 -0.3837 O 0 0 0 0 0 0 4.5815 -4.2077 1.0534 N 0 0 0 0 0 0 3.4136 -3.4076 1.2655 C 0 0 0 0 0 0 2.9477 -3.1677 2.6626 C 0 0 0 0 0 0 3.6594 -2.6956 3.5520 O 0 0 0 0 0 0 1.6631 -3.5137 2.8419 O 0 0 0 0 0 0 1.0358 -3.2553 4.0857 C 0 0 0 0 0 0 5.2584 -4.8911 2.1843 C 0 0 0 0 0 0 6.3984 -4.0341 2.7771 C 0 0 0 0 0 0 6.6260 -4.3401 4.2538 C 0 0 0 0 0 0 7.4807 -5.1391 4.6102 O 0 0 0 0 0 0 5.8594 -3.7075 5.1315 N 0 0 0 0 0 0 4.6844 -3.6547 -5.0367 O 0 0 0 0 0 0 2.7580 2.0492 0.9077 H 0 0 0 0 0 0 2.0396 3.0837 2.1360 H 0 0 0 0 0 0 2.5868 1.4727 2.5842 H 0 0 0 0 0 0 2.8036 -0.2871 1.0227 H 0 0 0 0 0 0 0.1419 -3.4218 -0.1477 H 0 0 0 0 0 0 -1.2001 2.0347 -0.3920 H 0 0 0 0 0 0 -2.2865 0.7491 -0.9493 H 0 0 0 0 0 0 -2.8848 2.0104 0.1284 H 0 0 0 0 0 0 -1.9495 -3.4766 -1.2095 H 0 0 0 0 0 0 -2.0560 -3.9831 0.4947 H 0 0 0 0 0 0 -3.4847 -3.4037 -0.3532 H 0 0 0 0 0 0 1.6542 -1.9073 -2.1640 H 0 0 0 0 0 0 2.5286 -2.2806 -4.4269 H 0 0 0 0 0 0 5.7836 -4.5886 -2.8149 H 0 0 0 0 0 0 1.5404 -3.7851 4.8946 H 0 0 0 0 0 0 1.0440 -2.1874 4.3084 H 0 0 0 0 0 0 -0.0018 -3.5874 4.0539 H 0 0 0 0 0 0 4.5438 -5.1900 2.9513 H 0 0 0 0 0 0 5.6747 -5.8518 1.8732 H 0 0 0 0 0 0 7.3237 -4.2078 2.2255 H 0 0 0 0 0 0 6.1838 -2.9697 2.6762 H 0 0 0 0 0 0 5.1165 -3.0994 4.8002 H 0 0 0 0 0 0 6.0010 -3.8883 6.1118 H 0 0 0 0 0 0 5.4768 -4.1685 -5.0726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00588296 > -4.8443 > 0.000108455 > 1 $$$$ ZINC00588956 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.2703 -1.0220 1.1208 C 0 0 0 0 0 0 2.7520 0.0241 0.1281 C 0 0 0 0 0 0 2.7571 -0.3144 -1.2441 C 0 0 0 0 0 0 3.2022 0.6029 -2.2288 C 0 0 0 0 0 0 3.6550 1.8753 -1.8212 C 0 0 0 0 0 0 3.6562 2.2222 -0.4561 C 0 0 0 0 0 0 3.2014 1.3146 0.5194 C 0 0 0 0 0 0 3.2214 1.9264 2.2217 S 0 0 0 0 0 0 4.4830 2.6583 2.4028 O 0 0 0 0 0 0 2.8407 0.8797 3.1825 O 0 0 0 0 0 0 1.9380 3.0892 2.2300 N 0 0 2 0 0 0 2.1836 4.4031 2.8710 C 0 0 0 0 0 0 2.0405 4.4276 4.3851 C 0 0 0 0 0 0 0.9352 5.0731 4.9803 C 0 0 0 0 0 0 0.7830 5.0645 6.3787 C 0 0 0 0 0 0 1.7405 4.4126 7.1728 C 0 0 0 0 0 0 2.8749 3.7624 6.6071 C 0 0 0 0 0 0 3.0033 3.7911 5.2002 C 0 0 0 0 0 0 3.6482 3.2035 7.6813 C 0 0 0 0 0 0 2.9925 3.5095 8.8457 C 0 0 0 0 0 0 1.8507 4.2315 8.5362 N 0 0 0 0 0 0 1.1989 4.5730 9.2269 H 0 0 0 0 0 0 0.5426 2.5668 2.1153 C 0 0 2 0 0 0 0.6421 1.5516 1.7335 H 0 0 0 0 0 0 -0.3011 3.2745 1.0023 C 0 0 0 0 0 0 0.3519 3.1834 -0.3873 C 0 0 0 0 0 0 -0.7723 4.7163 1.2826 C 0 0 0 0 0 0 -0.2237 2.2945 3.4311 C 0 0 0 0 0 0 -1.4305 2.5258 3.5137 O 0 0 0 0 0 0 0.4718 1.7052 4.4136 N 0 0 0 0 0 0 -0.2621 0.8027 5.2275 O 0 0 0 0 0 0 4.1383 2.8749 -2.8544 C 0 0 0 0 0 0 3.2235 0.3306 -3.5800 O 0 0 0 0 0 0 2.7788 -0.9438 -4.0213 C 0 0 0 0 0 0 1.4082 -0.6653 1.6837 H 0 0 0 0 0 0 1.9712 -1.9434 0.6207 H 0 0 0 0 0 0 3.0655 -1.2783 1.8217 H 0 0 0 0 0 0 2.4121 -1.2967 -1.5274 H 0 0 0 0 0 0 3.9968 3.1972 -0.1388 H 0 0 0 0 0 0 3.1899 4.7417 2.6228 H 0 0 0 0 0 0 1.5394 5.1619 2.4433 H 0 0 0 0 0 0 0.1870 5.5557 4.3671 H 0 0 0 0 0 0 -0.0714 5.5429 6.8319 H 0 0 0 0 0 0 3.8571 3.3060 4.7520 H 0 0 0 0 0 0 4.5695 2.6496 7.5751 H 0 0 0 0 0 0 3.2510 3.2695 9.8686 H 0 0 0 0 0 0 -1.2208 2.6901 0.9286 H 0 0 0 0 0 0 0.5917 2.1527 -0.6493 H 0 0 0 0 0 0 1.2716 3.7664 -0.4327 H 0 0 0 0 0 0 -0.3160 3.5655 -1.1598 H 0 0 0 0 0 0 -1.6424 4.9527 0.6697 H 0 0 0 0 0 0 -1.0698 4.8591 2.3213 H 0 0 0 0 0 0 -0.0150 5.4569 1.0325 H 0 0 0 0 0 0 1.4163 1.3634 4.2466 H 0 0 0 0 0 0 0.2996 0.6716 5.9763 H 0 0 0 0 0 0 3.3370 3.1065 -3.5566 H 0 0 0 0 0 0 4.4678 3.8060 -2.3931 H 0 0 0 0 0 0 4.9746 2.4591 -3.4171 H 0 0 0 0 0 0 3.3912 -1.7455 -3.6064 H 0 0 0 0 0 0 1.7331 -1.1135 -3.7612 H 0 0 0 0 0 0 2.8602 -0.9962 -5.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00588956 > 23_R_11_28_25_24 > 5.71281 > 4.31971e-05 > 1 > 11_R_8_23_12 > 23_R_11_28_25_24 $$$$ ZINC00593049 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.3063 -1.1650 -1.5007 C 0 0 0 0 0 0 -2.1415 -0.4502 -1.1169 O 0 0 0 0 0 0 -1.8287 0.7085 -1.7982 C 0 0 0 0 0 0 -2.4869 1.1160 -2.9839 C 0 0 0 0 0 0 -2.1238 2.3003 -3.6537 C 0 0 0 0 0 0 -1.0775 3.1191 -3.1486 C 0 0 0 0 0 0 -0.4280 2.7080 -1.9599 C 0 0 0 0 0 0 -0.7877 1.5191 -1.2900 C 0 0 0 0 0 0 -0.0578 1.1414 -0.0039 C 0 0 2 0 0 0 -0.0812 0.0568 0.1141 H 0 0 0 0 0 0 -0.6842 1.8272 1.2372 C 0 0 2 0 0 0 -0.7032 2.9085 1.0915 H 0 0 0 0 0 0 0.1343 1.4805 2.4855 C 0 0 1 0 0 0 0.0786 0.4034 2.6628 H 0 0 0 0 0 0 1.5959 1.8836 2.2682 C 0 0 2 0 0 0 1.6680 2.9610 2.1075 H 0 0 0 0 0 0 2.1327 1.1458 1.0193 C 0 0 1 0 0 0 2.0752 0.0656 1.1690 H 0 0 0 0 0 0 1.3155 1.5404 -0.0832 O 0 0 0 0 0 0 3.5773 1.5439 0.6672 C 0 0 0 0 0 0 4.1252 0.6283 -0.2644 O 0 0 0 0 0 0 2.3078 1.5559 3.4475 O 0 0 0 0 0 0 -0.4032 2.1531 3.6163 O 0 0 0 0 0 0 -1.9891 1.3810 1.5365 O 0 0 0 0 0 0 -0.6572 4.3833 -3.8374 C 0 0 0 0 0 0 -1.2020 4.7998 -4.8636 O 0 0 0 0 0 0 0.5023 5.1796 -3.2240 C 0 0 0 0 0 0 0.8860 6.4396 -4.0161 C 0 0 0 0 0 0 2.0303 7.1763 -3.3477 C 0 0 0 0 0 0 3.3633 6.8929 -3.7212 C 0 0 0 0 0 0 4.4272 7.5663 -3.0908 C 0 0 0 0 0 0 4.1309 8.5115 -2.0972 C 0 0 0 0 0 0 2.8078 8.8234 -1.6929 C 0 0 0 0 0 0 1.7585 8.1318 -2.3408 C 0 0 0 0 0 0 2.9294 9.8212 -0.6693 C 0 0 0 0 0 0 4.2783 10.0459 -0.5227 C 0 0 0 0 0 0 5.0239 9.2684 -1.3682 O 0 0 0 0 0 0 -2.8150 2.6116 -4.7925 O 0 0 0 0 0 0 -4.1938 -0.5315 -1.4657 H 0 0 0 0 0 0 -3.2017 -1.5892 -2.5000 H 0 0 0 0 0 0 -3.4643 -1.9910 -0.8075 H 0 0 0 0 0 0 -3.2826 0.5266 -3.4120 H 0 0 0 0 0 0 0.3708 3.2934 -1.5323 H 0 0 0 0 0 0 3.6165 2.5600 0.2730 H 0 0 0 0 0 0 4.2014 1.5204 1.5617 H 0 0 0 0 0 0 4.9971 0.9095 -0.4955 H 0 0 0 0 0 0 2.0228 2.1587 4.1191 H 0 0 0 0 0 0 -0.1531 1.6520 4.3799 H 0 0 0 0 0 0 -2.1619 1.7026 2.4128 H 0 0 0 0 0 0 0.2251 5.4637 -2.2092 H 0 0 0 0 0 0 1.3702 4.5242 -3.1516 H 0 0 0 0 0 0 1.1714 6.1743 -5.0356 H 0 0 0 0 0 0 0.0290 7.1095 -4.1051 H 0 0 0 0 0 0 3.5729 6.1612 -4.4898 H 0 0 0 0 0 0 5.4536 7.3705 -3.3592 H 0 0 0 0 0 0 0.7394 8.3463 -2.0579 H 0 0 0 0 0 0 2.1207 10.2946 -0.1340 H 0 0 0 0 0 0 4.8495 10.7042 0.1178 H 0 0 0 0 0 0 -2.5094 3.4252 -5.1838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC00593049 > 9_R_19_11_8_10 > 11_R_24_13_9_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 57.7813 > 9.07182e-05 > 1 > 9_R_19_11_8_10 > 11_R_24_13_9_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 $$$$ ZINC00595558 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.4104 11.3205 1.2832 C 0 0 0 0 0 0 0.2559 12.5618 1.2942 C 0 0 0 0 0 0 1.6662 12.6212 1.3922 C 0 0 0 0 0 0 2.3954 11.4117 1.4807 C 0 0 0 0 0 0 1.7300 10.1699 1.4691 C 0 0 0 0 0 0 0.3252 10.1218 1.3662 C 0 0 0 0 0 0 -0.3979 8.7872 1.3698 C 0 0 0 0 0 0 -1.2026 8.5618 2.5830 N 0 0 2 0 0 0 -0.4798 8.6056 3.8705 C 0 0 0 0 0 0 0.3783 7.3814 4.1930 C 0 0 0 0 0 0 1.2233 6.9984 3.3849 O 0 0 0 0 0 0 0.1561 6.7832 5.3732 N 0 0 0 0 0 0 1.2643 6.0768 5.9110 O 0 0 0 0 0 0 -2.5396 7.4734 2.4637 S 0 0 0 0 0 0 -3.3267 7.8926 1.2957 O 0 0 0 0 0 0 -3.1533 7.4066 3.7992 O 0 0 0 0 0 0 -1.8043 5.8759 2.0886 C 0 0 0 0 0 0 -1.7135 4.8897 3.0890 C 0 0 0 0 0 0 -1.1359 3.6410 2.7868 C 0 0 0 0 0 0 -0.6557 3.3622 1.4907 C 0 0 0 0 0 0 -0.7717 4.3559 0.4850 C 0 0 0 0 0 0 -1.3492 5.6064 0.7840 C 0 0 0 0 0 0 -0.1063 2.1159 1.2895 O 0 0 0 0 0 0 0.4664 1.8293 0.0224 C 0 0 0 0 0 0 1.0527 0.4346 0.0667 C 0 0 0 0 0 0 2.4457 0.2049 0.6080 C 0 0 0 0 0 0 2.1751 0.0389 -0.8666 C 0 0 0 0 0 0 2.3396 13.8759 1.4058 N 0 0 0 0 0 0 3.6956 13.9875 1.5001 N 0 0 0 0 0 0 3.8929 15.2810 1.4783 C 0 0 0 0 0 0 2.6522 15.9480 1.3719 C 0 0 0 0 0 0 1.6837 15.0691 1.3274 N 0 0 0 0 0 0 -1.4891 11.2874 1.2164 H 0 0 0 0 0 0 -0.3234 13.4714 1.2292 H 0 0 0 0 0 0 3.4726 11.4313 1.5611 H 0 0 0 0 0 0 2.3018 9.2553 1.5488 H 0 0 0 0 0 0 0.3072 7.9684 1.2244 H 0 0 0 0 0 0 -1.0542 8.7754 0.4985 H 0 0 0 0 0 0 0.1685 9.4806 3.9027 H 0 0 0 0 0 0 -1.2065 8.7670 4.6670 H 0 0 0 0 0 0 -0.4008 7.1970 6.1080 H 0 0 0 0 0 0 0.8958 5.5369 6.5938 H 0 0 0 0 0 0 -2.0813 5.0947 4.0829 H 0 0 0 0 0 0 -1.0561 2.8863 3.5555 H 0 0 0 0 0 0 -0.4293 4.1827 -0.5236 H 0 0 0 0 0 0 -1.4505 6.3594 0.0170 H 0 0 0 0 0 0 1.2516 2.5480 -0.2189 H 0 0 0 0 0 0 -0.2922 1.8656 -0.7608 H 0 0 0 0 0 0 0.3209 -0.3397 0.2901 H 0 0 0 0 0 0 3.0145 1.0777 0.9234 H 0 0 0 0 0 0 2.6111 -0.6951 1.1969 H 0 0 0 0 0 0 2.1636 -0.9737 -1.2651 H 0 0 0 0 0 0 2.5723 0.7984 -1.5375 H 0 0 0 0 0 0 4.8884 15.6970 1.5374 H 0 0 0 0 0 0 2.4491 17.0083 1.3281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M END > ZINC00595558 > 7.73609 > 8.02194e-05 > 1 > 8_R_14_9_7 $$$$ ZINC00595562 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3437 11.2959 1.2403 C 0 0 0 0 0 0 0.3317 12.5320 1.2430 C 0 0 0 0 0 0 1.7416 12.5773 1.3286 C 0 0 0 0 0 0 2.4650 11.3645 1.4130 C 0 0 0 0 0 0 1.7895 10.1285 1.4082 C 0 0 0 0 0 0 0.3834 10.0916 1.3179 C 0 0 0 0 0 0 -0.3507 8.7632 1.3323 C 0 0 0 0 0 0 -1.1435 8.5492 2.5555 N 0 0 2 0 0 0 -0.4045 8.5827 3.8344 C 0 0 0 0 0 0 0.4457 7.3496 4.1452 C 0 0 0 0 0 0 1.2592 6.9443 3.3158 O 0 0 0 0 0 0 0.2534 6.7692 5.3395 N 0 0 0 0 0 0 1.3678 6.0519 5.8490 O 0 0 0 0 0 0 -2.4985 7.4817 2.4529 S 0 0 0 0 0 0 -3.2864 7.9058 1.2871 O 0 0 0 0 0 0 -3.1045 7.4353 3.7927 O 0 0 0 0 0 0 -1.7913 5.8699 2.0856 C 0 0 0 0 0 0 -1.7116 4.8898 3.0929 C 0 0 0 0 0 0 -1.1553 3.6299 2.7973 C 0 0 0 0 0 0 -0.6852 3.3343 1.5012 C 0 0 0 0 0 0 -0.7895 4.3225 0.4889 C 0 0 0 0 0 0 -1.3459 5.5841 0.7812 C 0 0 0 0 0 0 -0.1564 2.0780 1.3069 O 0 0 0 0 0 0 0.4089 1.7742 0.0405 C 0 0 0 0 0 0 0.9743 0.3712 0.0930 C 0 0 0 0 0 0 2.3650 0.1243 0.6326 C 0 0 0 0 0 0 2.0884 -0.0478 -0.8402 C 0 0 0 0 0 0 2.4116 13.8280 1.3302 N 0 0 0 0 0 0 1.9711 15.0391 0.8249 C 0 0 0 0 0 0 2.9980 15.9001 1.0867 C 0 0 0 0 0 0 4.0109 15.1952 1.7283 N 0 0 0 0 0 0 3.6521 13.9583 1.8664 N 0 0 0 0 0 0 -1.4233 11.2693 1.1878 H 0 0 0 0 0 0 -0.2445 13.4432 1.1953 H 0 0 0 0 0 0 3.5435 11.3719 1.4783 H 0 0 0 0 0 0 2.3543 9.2092 1.4831 H 0 0 0 0 0 0 0.3448 7.9376 1.1798 H 0 0 0 0 0 0 -1.0168 8.7554 0.4685 H 0 0 0 0 0 0 0.2530 9.4509 3.8599 H 0 0 0 0 0 0 -1.1196 8.7496 4.6401 H 0 0 0 0 0 0 -0.2719 7.2005 6.0873 H 0 0 0 0 0 0 1.0144 5.5261 6.5505 H 0 0 0 0 0 0 -2.0715 5.1079 4.0870 H 0 0 0 0 0 0 -1.0842 2.8795 3.5711 H 0 0 0 0 0 0 -0.4540 4.1366 -0.5197 H 0 0 0 0 0 0 -1.4380 6.3333 0.0093 H 0 0 0 0 0 0 1.2043 2.4793 -0.2075 H 0 0 0 0 0 0 -0.3509 1.8166 -0.7412 H 0 0 0 0 0 0 0.2316 -0.3905 0.3235 H 0 0 0 0 0 0 2.9477 0.9906 0.9405 H 0 0 0 0 0 0 2.5184 -0.7741 1.2273 H 0 0 0 0 0 0 2.0607 -1.0629 -1.2316 H 0 0 0 0 0 0 2.4953 0.7010 -1.5172 H 0 0 0 0 0 0 1.0194 15.1804 0.3375 H 0 0 0 0 0 0 3.0974 16.9546 0.8678 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 M END > ZINC00595562 > 1.9895 > 0.000114132 > 1 > 8_R_14_9_7 $$$$ ZINC00596374 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.8732 2.1732 0.7468 C 0 0 0 0 0 0 -0.1632 1.2230 0.6752 C 0 0 0 0 0 0 -1.3290 1.4979 -0.0725 C 0 0 0 0 0 0 -1.4493 2.7343 -0.7442 C 0 0 0 0 0 0 -0.4088 3.6804 -0.6768 C 0 0 0 0 0 0 0.7564 3.4032 0.0670 C 0 0 0 0 0 0 1.8965 4.4046 0.0904 C 0 0 0 0 0 0 2.6979 4.3745 -1.1419 N 0 0 1 0 0 0 3.5948 3.2245 -1.3616 C 0 0 0 0 0 0 2.9532 2.0113 -2.0390 C 0 0 0 0 0 0 3.1441 0.8883 -1.5752 O 0 0 0 0 0 0 2.2513 2.2485 -3.1560 N 0 0 0 0 0 0 2.2754 1.2021 -4.1153 O 0 0 0 0 0 0 2.5500 5.6005 -2.3393 S 0 0 0 0 0 0 2.8500 4.9644 -3.6315 O 0 0 0 0 0 0 1.2689 6.2849 -2.1187 O 0 0 0 0 0 0 3.8817 6.7184 -1.9090 C 0 0 0 0 0 0 3.6518 7.7495 -0.9793 C 0 0 0 0 0 0 4.7005 8.6245 -0.6303 C 0 0 0 0 0 0 5.9853 8.4700 -1.2121 C 0 0 0 0 0 0 6.1951 7.4325 -2.1445 C 0 0 0 0 0 0 5.1495 6.5567 -2.4972 C 0 0 0 0 0 0 7.0660 9.2746 -0.9300 O 0 0 0 0 0 0 6.8931 10.3386 -0.0057 C 0 0 0 0 0 0 8.2086 11.0752 0.1275 C 0 0 0 0 0 0 9.2651 10.5928 1.0958 C 0 0 0 0 0 0 8.5218 11.8759 1.3719 C 0 0 0 0 0 0 -2.3634 0.5410 -0.1535 N 0 0 0 0 0 0 -2.2486 -0.7894 -0.2386 C 0 0 0 0 0 0 -3.4361 -1.4020 -0.3003 N 0 0 0 0 0 0 -4.3857 -0.3803 -0.2535 N 0 0 0 0 0 0 -3.6839 0.7545 -0.1682 C 0 0 0 0 0 0 1.7686 1.9387 1.3043 H 0 0 0 0 0 0 -0.0508 0.2826 1.1952 H 0 0 0 0 0 0 -2.3272 2.9592 -1.3322 H 0 0 0 0 0 0 -0.5013 4.6150 -1.2121 H 0 0 0 0 0 0 1.4872 5.4042 0.2437 H 0 0 0 0 0 0 2.5411 4.2148 0.9495 H 0 0 0 0 0 0 4.4420 3.5376 -1.9721 H 0 0 0 0 0 0 4.0158 2.9038 -0.4084 H 0 0 0 0 0 0 2.3017 3.1590 -3.6082 H 0 0 0 0 0 0 1.5946 1.4356 -4.7278 H 0 0 0 0 0 0 2.6708 7.8661 -0.5423 H 0 0 0 0 0 0 4.4929 9.4067 0.0839 H 0 0 0 0 0 0 7.1704 7.3124 -2.5943 H 0 0 0 0 0 0 5.3143 5.7671 -3.2157 H 0 0 0 0 0 0 6.1346 11.0384 -0.3597 H 0 0 0 0 0 0 6.5878 9.9575 0.9703 H 0 0 0 0 0 0 8.5745 11.4887 -0.8107 H 0 0 0 0 0 0 9.0281 9.7281 1.7130 H 0 0 0 0 0 0 10.3040 10.6678 0.7805 H 0 0 0 0 0 0 9.0661 12.8098 1.2444 H 0 0 0 0 0 0 7.7928 11.8691 2.1800 H 0 0 0 0 0 0 -1.3058 -1.3171 -0.2624 H 0 0 0 0 0 0 -4.1413 1.7315 -0.1099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 55 1 0 0 0 M END > ZINC00596374 > 12.0382 > 7.1876e-05 > 1 > 8_S_14_9_7 $$$$ ZINC00597948 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.1812 0.3970 6.5684 C 0 0 0 0 0 0 -2.2335 1.5247 6.4811 C 0 0 0 0 0 0 -1.4977 2.8756 6.5792 C 0 0 0 0 0 0 -3.1501 1.3893 5.2160 C 0 0 1 0 0 0 -2.4523 1.3751 4.3866 H 0 0 0 0 0 0 -3.9146 0.0407 5.1919 C 0 0 0 0 0 0 -4.3068 -0.4655 6.2392 O 0 0 0 0 0 0 -4.1648 -0.5932 4.0400 N 0 0 0 0 0 0 -3.9278 -0.1778 2.6574 C 0 0 1 0 0 0 -4.4511 -0.9506 2.0912 H 0 0 0 0 0 0 -4.6597 1.1428 2.3132 C 0 0 0 0 0 0 -3.8053 2.2637 1.7863 C 0 0 0 0 0 0 -3.3617 2.5681 0.5286 C 0 0 0 0 0 0 -2.8281 3.8316 0.6402 N 0 0 0 0 0 0 -2.5165 4.3932 -0.1401 H 0 0 0 0 0 0 -2.9401 4.2996 1.9196 C 0 0 0 0 0 0 -3.5089 3.3093 2.7282 C 0 0 0 0 0 0 -3.6675 3.5354 4.1308 C 0 0 0 0 0 0 -3.3944 4.8377 4.6029 C 0 0 0 0 0 0 -2.8660 5.8337 3.7733 C 0 0 0 0 0 0 -2.5942 5.5470 2.4236 C 0 0 0 0 0 0 -1.9372 6.5809 1.4959 C 0 0 1 0 0 0 -1.1033 6.0229 1.0686 H 0 0 0 0 0 0 -2.8387 6.9758 0.3554 C 0 0 0 0 0 0 -4.0610 7.5868 0.4664 C 0 0 0 0 0 0 -4.5929 7.7719 -0.7992 N 0 0 0 0 0 0 -5.4895 8.2049 -0.9639 H 0 0 0 0 0 0 -3.7353 7.2853 -1.7623 C 0 0 0 0 0 0 -2.6081 6.7773 -1.0511 C 0 0 0 0 0 0 -1.5612 6.2092 -1.8165 C 0 0 0 0 0 0 -1.6366 6.1487 -3.2233 C 0 0 0 0 0 0 -2.7629 6.6579 -3.8979 C 0 0 0 0 0 0 -3.8182 7.2302 -3.1640 C 0 0 0 0 0 0 -1.2529 7.7958 2.1850 C 0 0 1 0 0 0 -0.6094 7.4376 2.9907 H 0 0 0 0 0 0 -0.3963 8.6519 1.2341 C 0 0 0 0 0 0 0.0519 9.8008 1.9417 O 0 0 0 0 0 0 -2.1723 8.7208 2.7276 O 0 0 0 0 0 0 -4.0131 2.5721 5.0247 N 0 0 0 0 0 0 -5.0324 2.8292 6.0438 C 0 0 0 0 0 0 -2.4479 -0.3105 2.2283 C 0 0 0 0 0 0 -1.9339 -1.5300 2.7238 O 0 0 0 0 0 0 -0.5513 0.5140 7.4506 H 0 0 0 0 0 0 -1.6387 -0.5892 6.6465 H 0 0 0 0 0 0 -0.5286 0.3943 5.6949 H 0 0 0 0 0 0 -2.8621 1.4411 7.3693 H 0 0 0 0 0 0 -2.1877 3.6890 6.7902 H 0 0 0 0 0 0 -0.7698 2.8760 7.3906 H 0 0 0 0 0 0 -0.9682 3.1098 5.6553 H 0 0 0 0 0 0 -4.6658 -1.4599 4.1572 H 0 0 0 0 0 0 -5.3141 1.4707 3.1203 H 0 0 0 0 0 0 -5.3773 0.9036 1.5277 H 0 0 0 0 0 0 -3.4428 2.0429 -0.4141 H 0 0 0 0 0 0 -3.5441 5.0755 5.6452 H 0 0 0 0 0 0 -2.6527 6.8006 4.2035 H 0 0 0 0 0 0 -4.5765 7.9023 1.3653 H 0 0 0 0 0 0 -0.6867 5.8189 -1.3189 H 0 0 0 0 0 0 -0.8255 5.7123 -3.7905 H 0 0 0 0 0 0 -2.8159 6.6105 -4.9771 H 0 0 0 0 0 0 -4.6840 7.6225 -3.6757 H 0 0 0 0 0 0 0.4565 8.0807 0.8643 H 0 0 0 0 0 0 -0.9725 8.9747 0.3650 H 0 0 0 0 0 0 0.5755 10.3312 1.3574 H 0 0 0 0 0 0 -1.6507 9.5167 2.7968 H 0 0 0 0 0 0 -4.5792 3.1671 6.9758 H 0 0 0 0 0 0 -5.7300 3.5998 5.7128 H 0 0 0 0 0 0 -5.6238 1.9399 6.2623 H 0 0 0 0 0 0 -2.3681 -0.3061 1.1405 H 0 0 0 0 0 0 -1.8229 0.5086 2.5793 H 0 0 0 0 0 0 -2.1296 -1.5646 3.6502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 41 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 42 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC00597948 > 4_S_39_6_2_5 > 9_S_8_41_11_10 > 22_R_34_21_24_23 > 34_S_38_36_22_35 > 44.1691 > 6.16917e-05 > 1 > 4_S_39_6_2_5 > 9_S_8_41_11_10 > 22_R_34_21_24_23 > 34_S_38_36_22_35 $$$$ ZINC00602703 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.8008 -0.4769 -0.2894 C 0 0 0 0 0 0 -4.7225 0.7892 -1.1315 C 0 0 0 0 0 0 -5.0118 0.6519 -2.5014 C 0 0 0 0 0 0 -4.9745 1.7567 -3.3762 C 0 0 0 0 0 0 -4.6595 3.0329 -2.8558 C 0 0 0 0 0 0 -4.3826 3.2043 -1.4675 C 0 0 0 0 0 0 -4.3884 2.0672 -0.5956 C 0 0 0 0 0 0 -3.9413 2.1891 1.1864 S 0 0 0 0 0 0 -4.8427 1.3218 1.9578 O 0 0 0 0 0 0 -3.7636 3.5824 1.6220 O 0 0 0 0 0 0 -2.3610 1.4812 1.2404 N 0 0 2 0 0 0 -2.0521 0.4320 2.2397 C 0 0 0 0 0 0 -1.6277 0.9518 3.6037 C 0 0 0 0 0 0 -0.3036 0.7484 4.0563 C 0 0 0 0 0 0 0.1137 1.2659 5.2983 C 0 0 0 0 0 0 -0.8059 1.9884 6.0758 C 0 0 0 0 0 0 -2.1509 2.2030 5.6472 C 0 0 0 0 0 0 -2.5457 1.6679 4.4055 C 0 0 0 0 0 0 -2.8638 2.9467 6.5744 N 0 0 0 0 0 0 -1.9532 3.1540 7.5204 C 0 0 0 0 0 0 -0.7368 2.6297 7.3000 N 0 0 0 0 0 0 0.0514 2.7111 7.9208 H 0 0 0 0 0 0 -1.2368 2.2292 0.6107 C 0 0 2 0 0 0 -1.6865 2.9515 -0.0683 H 0 0 0 0 0 0 -0.3640 1.3027 -0.3033 C 0 0 0 0 0 0 0.5292 2.0959 -1.2837 C 0 0 0 0 0 0 -1.1984 0.3144 -1.1453 C 0 0 0 0 0 0 -0.4234 3.1038 1.5985 C 0 0 0 0 0 0 0.8061 3.0489 1.6375 O 0 0 0 0 0 0 -1.1340 3.9409 2.3668 N 0 0 0 0 0 0 -0.5127 5.1821 2.6643 O 0 0 0 0 0 0 -4.1053 4.6120 -0.9361 C 0 0 0 0 0 0 -4.6271 4.2217 -3.8142 C 0 0 0 0 0 0 -5.2403 1.6528 -4.7266 O 0 0 0 0 0 0 -5.5684 0.3815 -5.2687 C 0 0 0 0 0 0 -5.6837 -0.4542 0.3502 H 0 0 0 0 0 0 -4.8744 -1.3699 -0.9101 H 0 0 0 0 0 0 -3.9207 -0.6029 0.3351 H 0 0 0 0 0 0 -5.2625 -0.3303 -2.8697 H 0 0 0 0 0 0 -2.9234 -0.2067 2.3844 H 0 0 0 0 0 0 -1.2790 -0.2279 1.8475 H 0 0 0 0 0 0 0.4094 0.2206 3.4370 H 0 0 0 0 0 0 1.1307 1.1258 5.6304 H 0 0 0 0 0 0 -3.5610 1.8305 4.0788 H 0 0 0 0 0 0 -2.1859 3.7175 8.4140 H 0 0 0 0 0 0 0.2978 0.7171 0.3371 H 0 0 0 0 0 0 1.2367 2.7510 -0.7772 H 0 0 0 0 0 0 1.1241 1.4246 -1.9035 H 0 0 0 0 0 0 -0.0686 2.7159 -1.9524 H 0 0 0 0 0 0 -0.5593 -0.2883 -1.7911 H 0 0 0 0 0 0 -1.7573 -0.3855 -0.5274 H 0 0 0 0 0 0 -1.9063 0.8402 -1.7862 H 0 0 0 0 0 0 -2.1397 4.0481 2.2414 H 0 0 0 0 0 0 -1.0347 5.5281 3.3724 H 0 0 0 0 0 0 -3.1016 4.6847 -0.5203 H 0 0 0 0 0 0 -4.1826 5.4063 -1.6731 H 0 0 0 0 0 0 -4.8310 4.8671 -0.1637 H 0 0 0 0 0 0 -5.4092 4.9365 -3.5581 H 0 0 0 0 0 0 -3.6599 4.7224 -3.7685 H 0 0 0 0 0 0 -4.7809 3.9449 -4.8562 H 0 0 0 0 0 0 -6.4793 -0.0197 -4.8225 H 0 0 0 0 0 0 -5.7451 0.4835 -6.3393 H 0 0 0 0 0 0 -4.7534 -0.3313 -5.1370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00602703 > 23_R_11_28_25_24 > 6.89135 > 4.59796e-05 > 1 > 11_R_8_23_12 > 23_R_11_28_25_24 $$$$ ZINC00602703 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -4.6962 -0.6055 -0.3592 C 0 0 0 0 0 0 -4.6930 0.6757 -1.1811 C 0 0 0 0 0 0 -4.9630 0.5415 -2.5555 C 0 0 0 0 0 0 -4.9931 1.6604 -3.4122 C 0 0 0 0 0 0 -4.7693 2.9463 -2.8693 C 0 0 0 0 0 0 -4.5186 3.1135 -1.4759 C 0 0 0 0 0 0 -4.4482 1.9642 -0.6237 C 0 0 0 0 0 0 -3.9995 2.0888 1.1578 S 0 0 0 0 0 0 -4.8400 1.1711 1.9393 O 0 0 0 0 0 0 -3.8806 3.4816 1.6162 O 0 0 0 0 0 0 -2.3870 1.4636 1.2003 N 0 0 2 0 0 0 -2.0331 0.3784 2.1471 C 0 0 0 0 0 0 -1.6312 0.8512 3.5379 C 0 0 0 0 0 0 -0.3155 0.6176 4.0007 C 0 0 0 0 0 0 0.1322 1.1042 5.2473 C 0 0 0 0 0 0 -0.7864 1.8306 5.9948 C 0 0 0 0 0 0 -2.1057 2.0470 5.5491 C 0 0 0 0 0 0 -2.5627 1.5576 4.3324 C 0 0 0 0 0 0 -1.8642 3.0514 7.5480 C 0 0 0 0 0 0 -0.6739 2.4668 7.2290 N 0 0 0 0 0 0 0.1606 2.5096 7.8024 H 0 0 0 0 0 0 -1.3027 2.3009 0.6177 C 0 0 2 0 0 0 -1.7781 3.0022 -0.0680 H 0 0 0 0 0 0 -0.3343 1.4607 -0.2758 C 0 0 0 0 0 0 0.6516 2.3392 -1.0748 C 0 0 0 0 0 0 -1.0891 0.5590 -1.2741 C 0 0 0 0 0 0 -0.5836 3.1871 1.6604 C 0 0 0 0 0 0 0.5288 2.8765 2.0880 O 0 0 0 0 0 0 -1.2785 4.2376 2.1211 N 0 0 0 0 0 0 -0.9788 4.6285 3.4554 O 0 0 0 0 0 0 -4.3521 4.5282 -0.9199 C 0 0 0 0 0 0 -4.8079 4.1490 -3.8108 C 0 0 0 0 0 0 -5.2402 1.5619 -4.7659 O 0 0 0 0 0 0 -5.5066 0.2852 -5.3295 C 0 0 0 0 0 0 -5.5488 -0.6236 0.3201 H 0 0 0 0 0 0 -4.7760 -1.4893 -0.9928 H 0 0 0 0 0 0 -3.7814 -0.7164 0.2153 H 0 0 0 0 0 0 -5.1451 -0.4482 -2.9444 H 0 0 0 0 0 0 -2.8769 -0.3020 2.2610 H 0 0 0 0 0 0 -1.2397 -0.2339 1.7198 H 0 0 0 0 0 0 0.3895 0.0991 3.3632 H 0 0 0 0 0 0 1.1539 0.9446 5.5613 H 0 0 0 0 0 0 -3.5691 1.7330 3.9814 H 0 0 0 0 0 0 -2.0748 3.6197 8.4476 H 0 0 0 0 0 0 0.2686 0.8172 0.3661 H 0 0 0 0 0 0 1.3027 2.9267 -0.4272 H 0 0 0 0 0 0 1.3063 1.7281 -1.6973 H 0 0 0 0 0 0 0.1272 3.0316 -1.7344 H 0 0 0 0 0 0 -0.3954 0.0144 -1.9156 H 0 0 0 0 0 0 -1.6985 -0.1896 -0.7713 H 0 0 0 0 0 0 -1.7439 1.1423 -1.9226 H 0 0 0 0 0 0 -2.2854 4.2644 1.9630 H 0 0 0 0 0 0 -1.3288 5.5054 3.5129 H 0 0 0 0 0 0 -3.3455 4.6803 -0.5337 H 0 0 0 0 0 0 -4.5279 5.3255 -1.6371 H 0 0 0 0 0 0 -5.0757 4.7032 -0.1238 H 0 0 0 0 0 0 -5.6594 4.7878 -3.5758 H 0 0 0 0 0 0 -3.8916 4.7330 -3.7262 H 0 0 0 0 0 0 -4.8984 3.8756 -4.8613 H 0 0 0 0 0 0 -6.3957 -0.1684 -4.8894 H 0 0 0 0 0 0 -5.6906 0.3967 -6.3981 H 0 0 0 0 0 0 -4.6572 -0.3888 -5.2117 H 0 0 0 0 0 0 -2.7422 2.7970 6.5357 N 0 3 0 0 0 0 -3.7030 3.1185 6.5101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 63 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 63 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC00602703 > 22_R_11_27_24_23 > 35.5332 > 7.27962e-05 > 1 > 11_R_8_22_12 > 22_R_11_27_24_23 $$$$ ZINC00602703 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.7501 -0.5147 -0.3334 C 0 0 0 0 0 0 -4.7007 0.7728 -1.1451 C 0 0 0 0 0 0 -5.0226 0.6680 -2.5106 C 0 0 0 0 0 0 -5.0126 1.7946 -3.3580 C 0 0 0 0 0 0 -4.6901 3.0592 -2.8139 C 0 0 0 0 0 0 -4.3773 3.1972 -1.4296 C 0 0 0 0 0 0 -4.3604 2.0390 -0.5862 C 0 0 0 0 0 0 -3.8810 2.1191 1.1891 S 0 0 0 0 0 0 -4.7649 1.2262 1.9522 O 0 0 0 0 0 0 -3.7085 3.5018 1.6600 O 0 0 0 0 0 0 -2.2951 1.4212 1.1985 N 0 0 2 0 0 0 -1.9416 0.4034 2.2151 C 0 0 0 0 0 0 -1.5753 0.9563 3.5852 C 0 0 0 0 0 0 -0.2359 0.9082 4.0373 C 0 0 0 0 0 0 0.1199 1.4398 5.2958 C 0 0 0 0 0 0 -0.8555 2.0258 6.1261 C 0 0 0 0 0 0 -2.2030 2.0592 5.6561 C 0 0 0 0 0 0 -2.5677 1.5324 4.4066 C 0 0 0 0 0 0 -2.9000 2.6819 6.6767 N 0 0 0 0 0 0 -1.9983 2.9654 7.6306 C 0 0 0 0 0 0 -0.7432 2.6063 7.3794 N 0 0 0 0 0 0 -3.8839 2.8896 6.7264 H 0 0 0 0 0 0 -1.1971 2.1725 0.5284 C 0 0 2 0 0 0 -1.6719 2.8842 -0.1442 H 0 0 0 0 0 0 -0.3421 1.2439 -0.4011 C 0 0 0 0 0 0 0.4953 2.0363 -1.4301 C 0 0 0 0 0 0 -1.1838 0.2185 -1.1889 C 0 0 0 0 0 0 -0.3584 3.0611 1.4803 C 0 0 0 0 0 0 0.8718 3.0179 1.4735 O 0 0 0 0 0 0 -1.0452 3.8997 2.2678 N 0 0 0 0 0 0 -0.4442 5.1704 2.4657 O 0 0 0 0 0 0 -4.0842 4.5913 -0.8712 C 0 0 0 0 0 0 -4.6883 4.2719 -3.7426 C 0 0 0 0 0 0 -5.3121 1.7230 -4.7033 O 0 0 0 0 0 0 -5.6333 0.4616 -5.2720 C 0 0 0 0 0 0 -5.6331 -0.5259 0.3062 H 0 0 0 0 0 0 -4.8033 -1.3936 -0.9761 H 0 0 0 0 0 0 -3.8682 -0.6373 0.2898 H 0 0 0 0 0 0 -5.2775 -0.3062 -2.8970 H 0 0 0 0 0 0 -2.7778 -0.2841 2.3445 H 0 0 0 0 0 0 -1.1224 -0.2131 1.8461 H 0 0 0 0 0 0 0.5368 0.4877 3.4080 H 0 0 0 0 0 0 1.1448 1.4190 5.6312 H 0 0 0 0 0 0 -3.5959 1.5728 4.0830 H 0 0 0 0 0 0 -2.2702 3.4582 8.5543 H 0 0 0 0 0 0 0.3572 0.6856 0.2237 H 0 0 0 0 0 0 1.2016 2.7215 -0.9632 H 0 0 0 0 0 0 1.0864 1.3660 -2.0547 H 0 0 0 0 0 0 -0.1413 2.6246 -2.0916 H 0 0 0 0 0 0 -0.5551 -0.3820 -1.8469 H 0 0 0 0 0 0 -1.6985 -0.4817 -0.5340 H 0 0 0 0 0 0 -1.9287 0.7130 -1.8121 H 0 0 0 0 0 0 -2.0565 3.9827 2.1771 H 0 0 0 0 0 0 -0.8955 5.5177 3.2199 H 0 0 0 0 0 0 -3.0760 4.6483 -0.4640 H 0 0 0 0 0 0 -4.1598 5.4014 -1.5910 H 0 0 0 0 0 0 -4.8000 4.8353 -0.0861 H 0 0 0 0 0 0 -5.4549 4.9843 -3.4377 H 0 0 0 0 0 0 -3.7167 4.7657 -3.7226 H 0 0 0 0 0 0 -4.8860 4.0230 -4.7842 H 0 0 0 0 0 0 -6.5297 0.0360 -4.8189 H 0 0 0 0 0 0 -5.8325 0.5888 -6.3360 H 0 0 0 0 0 0 -4.8061 -0.2428 -5.1748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 45 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00602703 > 23_R_11_28_25_24 > 8.95486 > 4.48395e-05 > 1 > 11_R_8_23_12 > 23_R_11_28_25_24 $$$$ ZINC00602904 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.8620 3.9105 0.1389 C 0 0 0 0 0 0 1.9837 2.3758 0.0467 C 0 0 0 0 0 0 3.1455 1.8795 0.9257 C 0 0 0 0 0 0 0.6557 1.6250 0.3481 C 0 0 2 0 0 0 0.8726 0.5544 0.3337 H 0 0 0 0 0 0 -0.4550 1.8534 -0.6939 C 0 0 0 0 0 0 -1.3239 2.7183 -0.5319 O 0 0 0 0 0 0 -0.4644 0.9884 -1.9136 C 0 0 0 0 0 0 0.4157 0.0583 -2.3003 N 0 0 0 0 0 0 -0.0815 -0.4784 -3.4644 N 0 0 0 0 0 0 -1.1993 0.2004 -3.7372 C 0 0 0 0 0 0 -1.5179 1.0994 -2.7702 O 0 0 0 0 0 0 -2.2119 -0.0984 -4.8120 C 0 0 0 0 0 0 -3.3027 -1.0233 -4.2440 C 0 0 0 0 0 0 -2.8514 1.2107 -5.3170 C 0 0 0 0 0 0 -1.5329 -0.7844 -6.0149 C 0 0 0 0 0 0 0.1322 1.9752 1.6699 N 0 0 0 0 0 0 0.2520 1.2301 2.7710 C 0 0 0 0 0 0 0.9760 0.2402 2.8306 O 0 0 0 0 0 0 -0.6371 1.6180 3.9547 C 0 0 0 0 0 0 -1.0913 0.4434 4.7362 N 0 0 0 0 0 0 -0.6556 0.2973 6.0197 C 0 0 0 0 0 0 0.0845 1.1133 6.5784 O 0 0 0 0 0 0 -1.1182 -0.9063 6.7113 C 0 0 0 0 0 0 -1.9211 -1.7714 6.0672 C 0 0 0 0 0 0 -2.3426 -1.5507 4.7630 N 0 0 0 0 0 0 -1.9673 -0.4930 4.1113 C 0 0 0 0 0 0 -2.4787 -0.3424 2.7148 C 0 0 0 0 0 0 -3.4411 0.6421 2.4036 C 0 0 0 0 0 0 -3.8927 0.7896 1.0767 C 0 0 0 0 0 0 -3.3916 -0.0501 0.0623 C 0 0 0 0 0 0 -2.4379 -1.0396 0.3717 C 0 0 0 0 0 0 -1.9842 -1.1875 1.6975 C 0 0 0 0 0 0 -0.6794 -1.0811 8.0065 N 0 0 0 0 0 0 1.6247 4.2348 1.1526 H 0 0 0 0 0 0 2.7988 4.3921 -0.1438 H 0 0 0 0 0 0 1.0893 4.2996 -0.5246 H 0 0 0 0 0 0 2.2592 2.1372 -0.9826 H 0 0 0 0 0 0 3.2573 0.7964 0.8587 H 0 0 0 0 0 0 4.0923 2.3246 0.6191 H 0 0 0 0 0 0 2.9919 2.1268 1.9765 H 0 0 0 0 0 0 -3.8183 -0.5565 -3.4042 H 0 0 0 0 0 0 -4.0520 -1.2698 -4.9965 H 0 0 0 0 0 0 -2.8742 -1.9594 -3.8834 H 0 0 0 0 0 0 -2.0961 1.8937 -5.7075 H 0 0 0 0 0 0 -3.5712 1.0230 -6.1141 H 0 0 0 0 0 0 -3.3806 1.7327 -4.5187 H 0 0 0 0 0 0 -1.0791 -1.7338 -5.7269 H 0 0 0 0 0 0 -2.2445 -0.9929 -6.8140 H 0 0 0 0 0 0 -0.7405 -0.1607 -6.4304 H 0 0 0 0 0 0 -0.5181 2.7483 1.6760 H 0 0 0 0 0 0 -0.0714 2.3381 4.5468 H 0 0 0 0 0 0 -1.5076 2.1730 3.6066 H 0 0 0 0 0 0 -2.2872 -2.6744 6.5342 H 0 0 0 0 0 0 -3.8336 1.2828 3.1804 H 0 0 0 0 0 0 -4.6258 1.5462 0.8357 H 0 0 0 0 0 0 -3.7391 0.0669 -0.9543 H 0 0 0 0 0 0 -2.0528 -1.6849 -0.4058 H 0 0 0 0 0 0 -1.2472 -1.9424 1.9363 H 0 0 0 0 0 0 0.0326 -0.4196 8.2963 H 0 0 0 0 0 0 -0.5789 -2.0100 8.3839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00602904 > 4_R_17_6_2_5 > -9.5461 > 7.67047e-05 > 1 > 4_R_17_6_2_5 $$$$ ZINC00697677 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -14.6749 9.9381 0.5193 C 0 0 0 0 0 0 -13.7254 8.7420 0.6810 C 0 0 0 0 0 0 -14.5051 7.4236 0.5435 C 0 0 0 0 0 0 -12.5365 8.8650 -0.3029 C 0 0 0 0 0 0 -11.5058 7.8244 -0.1240 N 0 0 0 0 0 0 -10.5439 8.0786 0.9629 C 0 0 0 0 0 0 -9.3296 8.8423 0.4407 C 0 0 0 0 0 0 -9.2225 10.0426 0.6778 O 0 0 0 0 0 0 -8.4535 8.1168 -0.2692 N 0 0 0 0 0 0 -7.2612 8.5497 -0.8815 C 0 0 0 0 0 0 -6.5373 7.6580 -1.5615 N 0 0 0 0 0 0 -5.3841 8.2254 -2.1235 C 0 0 0 0 0 0 -5.2530 9.5648 -1.8433 C 0 0 0 0 0 0 -6.5655 10.1689 -0.8671 S 0 0 0 0 0 0 -4.4534 7.3767 -2.9506 C 0 0 0 0 0 0 -3.4820 6.5595 -2.0898 C 0 0 0 0 0 0 -2.2937 6.5049 -2.3966 O 0 0 0 0 0 0 -3.9901 5.9243 -1.0239 N 0 0 0 0 0 0 -3.3086 4.9473 -0.1807 C 0 0 0 0 0 0 -2.5485 3.8689 -0.9376 C 0 0 0 0 0 0 -3.1757 3.1368 -1.9639 C 0 0 0 0 0 0 -2.4355 2.1477 -2.6334 C 0 0 0 0 0 0 -1.1570 1.8528 -2.3319 N 0 0 0 0 0 0 -0.5602 2.5573 -1.3515 C 0 0 0 0 0 0 -1.2128 3.5641 -0.6197 C 0 0 0 0 0 0 -11.4435 6.6368 -0.7835 C 0 0 0 0 0 0 -10.5728 5.8033 -0.5197 O 0 0 0 0 0 0 -12.4317 6.3006 -1.8373 C 0 0 0 0 0 0 -13.0972 5.1255 -2.0624 C 0 0 0 0 0 0 -13.8771 5.3106 -3.2381 C 0 0 0 0 0 0 -13.6078 6.5778 -3.6687 C 0 0 0 0 0 0 -12.7159 7.1849 -2.8391 O 0 0 0 0 0 0 -15.1190 9.9627 -0.4766 H 0 0 0 0 0 0 -15.4886 9.8987 1.2442 H 0 0 0 0 0 0 -14.1507 10.8824 0.6718 H 0 0 0 0 0 0 -13.3355 8.7838 1.6989 H 0 0 0 0 0 0 -15.3612 7.4025 1.2187 H 0 0 0 0 0 0 -14.8837 7.2885 -0.4706 H 0 0 0 0 0 0 -13.8884 6.5601 0.7917 H 0 0 0 0 0 0 -12.0572 9.8335 -0.1479 H 0 0 0 0 0 0 -12.9031 8.9253 -1.3238 H 0 0 0 0 0 0 -10.2223 7.1692 1.4739 H 0 0 0 0 0 0 -11.0122 8.6820 1.7409 H 0 0 0 0 0 0 -8.6873 7.1437 -0.4094 H 0 0 0 0 0 0 -4.4651 10.2367 -2.1515 H 0 0 0 0 0 0 -3.8741 8.0005 -3.6321 H 0 0 0 0 0 0 -5.0176 6.6869 -3.5784 H 0 0 0 0 0 0 -4.9740 6.0800 -0.8500 H 0 0 0 0 0 0 -4.0437 4.4654 0.4640 H 0 0 0 0 0 0 -2.6223 5.4846 0.4753 H 0 0 0 0 0 0 -4.1991 3.3333 -2.2452 H 0 0 0 0 0 0 -2.8859 1.5717 -3.4283 H 0 0 0 0 0 0 0.4679 2.3050 -1.1377 H 0 0 0 0 0 0 -0.6830 4.1001 0.1532 H 0 0 0 0 0 0 -13.0244 4.2409 -1.4462 H 0 0 0 0 0 0 -14.5386 4.6023 -3.7161 H 0 0 0 0 0 0 -13.9373 7.1720 -4.5095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 M END > ZINC00697677 > -55.0911 > 0.000104786 > 1 $$$$ ZINC00718798 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.2288 1.7804 10.6596 C 0 0 0 0 0 0 -2.2120 1.2378 9.7902 O 0 0 0 0 0 0 -1.9455 1.2221 8.4390 C 0 0 0 0 0 0 -2.9400 0.6849 7.5996 C 0 0 0 0 0 0 -2.7552 0.6292 6.2055 C 0 0 0 0 0 0 -1.5694 1.1190 5.6222 C 0 0 0 0 0 0 -0.5607 1.6492 6.4599 C 0 0 0 0 0 0 -0.7485 1.7033 7.8547 C 0 0 0 0 0 0 -1.4580 1.0207 4.2110 N 0 0 0 0 0 0 -0.6412 1.6658 3.3595 C 0 0 0 0 0 0 0.2118 2.4789 3.7098 O 0 0 0 0 0 0 -0.8619 1.3745 1.8503 C 0 0 0 0 0 0 -0.5267 -0.1372 1.5856 C 0 0 0 0 0 0 -0.5909 -0.5466 0.0997 C 0 0 0 0 0 0 0.3499 0.3069 -0.7580 C 0 0 0 0 0 0 0.1044 1.8018 -0.5227 C 0 0 0 0 0 0 0.1943 2.1411 0.9782 C 0 0 0 0 0 0 -2.2618 1.7860 1.4807 N 0 0 0 0 0 0 -2.4792 3.2538 1.3571 C 0 0 0 0 0 0 -3.7791 3.8231 1.9233 C 0 0 0 0 0 0 -4.6475 4.5724 1.1001 C 0 0 0 0 0 0 -5.8464 5.0931 1.6243 C 0 0 0 0 0 0 -6.1773 4.8789 2.9760 C 0 0 0 0 0 0 -5.3049 4.1501 3.8064 C 0 0 0 0 0 0 -4.1067 3.6283 3.2836 C 0 0 0 0 0 0 -3.3295 0.9481 1.5650 C 0 0 0 0 0 0 -3.3883 0.0179 2.3743 O 0 0 0 0 0 0 -4.4654 1.0825 0.5453 C 0 0 0 0 0 0 -4.3009 0.1064 -0.5112 N 0 0 0 0 0 0 -4.4126 -1.2275 -0.5232 C 0 0 0 0 0 0 -4.1739 -1.7234 -1.7224 N 0 0 0 0 0 0 -3.8926 -0.6008 -2.4822 N 0 0 0 0 0 0 -3.9675 0.4881 -1.7693 N 0 0 0 0 0 0 -4.7222 -1.9621 0.6038 N 0 0 0 0 0 0 -1.0324 2.8295 10.4341 H 0 0 0 0 0 0 -1.5880 1.7262 11.6872 H 0 0 0 0 0 0 -0.2958 1.2177 10.6067 H 0 0 0 0 0 0 -3.8553 0.3108 8.0341 H 0 0 0 0 0 0 -3.5376 0.2108 5.5888 H 0 0 0 0 0 0 0.3712 2.0163 6.0573 H 0 0 0 0 0 0 0.0467 2.1188 8.4537 H 0 0 0 0 0 0 -2.1511 0.4367 3.7533 H 0 0 0 0 0 0 -1.1371 -0.8195 2.1749 H 0 0 0 0 0 0 0.4873 -0.3347 1.9395 H 0 0 0 0 0 0 -0.3252 -1.5992 -0.0054 H 0 0 0 0 0 0 -1.6058 -0.4582 -0.2803 H 0 0 0 0 0 0 1.3857 0.0646 -0.5149 H 0 0 0 0 0 0 0.2173 0.0648 -1.8136 H 0 0 0 0 0 0 0.8423 2.3830 -1.0771 H 0 0 0 0 0 0 -0.8692 2.0838 -0.9243 H 0 0 0 0 0 0 1.1972 1.8787 1.3215 H 0 0 0 0 0 0 0.1575 3.2210 1.1097 H 0 0 0 0 0 0 -1.7084 3.8119 1.8870 H 0 0 0 0 0 0 -2.3848 3.5290 0.3060 H 0 0 0 0 0 0 -4.4036 4.7500 0.0621 H 0 0 0 0 0 0 -6.5111 5.6627 0.9905 H 0 0 0 0 0 0 -7.0951 5.2829 3.3787 H 0 0 0 0 0 0 -5.5510 3.9973 4.8477 H 0 0 0 0 0 0 -3.4394 3.0821 3.9357 H 0 0 0 0 0 0 -5.4218 0.9064 1.0373 H 0 0 0 0 0 0 -4.5145 2.0684 0.0907 H 0 0 0 0 0 0 -4.5394 -1.5460 1.5094 H 0 0 0 0 0 0 -4.6115 -2.9622 0.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC00718798 > -16.7025 > 7.09032e-05 > 1 $$$$ ZINC00720208 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.6946 -5.3132 -6.8202 C 0 0 0 0 0 0 6.7778 -5.2680 -5.7367 O 0 0 0 0 0 0 6.4431 -4.0354 -5.2212 C 0 0 0 0 0 0 5.5366 -4.0198 -4.1441 C 0 0 0 0 0 0 5.1384 -2.8060 -3.5531 C 0 0 0 0 0 0 5.6479 -1.5803 -4.0265 C 0 0 0 0 0 0 6.5497 -1.5869 -5.1160 C 0 0 0 0 0 0 6.9461 -2.8031 -5.7055 C 0 0 0 0 0 0 5.1922 -0.4017 -3.3811 N 0 0 0 0 0 0 5.7115 0.8386 -3.3733 C 0 0 0 0 0 0 6.7213 1.1633 -3.9952 O 0 0 0 0 0 0 4.9896 1.8746 -2.4695 C 0 0 0 0 0 0 5.6672 3.2849 -2.5953 C 0 0 0 0 0 0 4.9260 4.3881 -1.8143 C 0 0 0 0 0 0 3.4888 4.5456 -2.3247 C 0 0 0 0 0 0 2.7478 3.2039 -2.3023 C 0 0 0 0 0 0 3.5456 2.1093 -3.0410 C 0 0 0 0 0 0 5.0307 1.3851 -1.0471 N 0 0 0 0 0 0 6.3445 1.5290 -0.3624 C 0 0 0 0 0 0 6.7951 0.3800 0.5381 C 0 0 0 0 0 0 7.0792 0.6098 1.9017 C 0 0 0 0 0 0 7.4895 -0.4540 2.7282 C 0 0 0 0 0 0 7.6289 -1.7494 2.1941 C 0 0 0 0 0 0 7.3645 -1.9802 0.8307 C 0 0 0 0 0 0 6.9535 -0.9179 0.0036 C 0 0 0 0 0 0 4.0724 0.5842 -0.5087 C 0 0 0 0 0 0 3.4096 -0.2118 -1.1823 O 0 0 0 0 0 0 3.7238 0.7362 0.9811 C 0 0 0 0 0 0 2.4021 1.4314 1.0986 C 0 0 0 0 0 0 1.2610 0.9291 0.6141 N 0 0 0 0 0 0 1.1466 0.0704 0.0902 H 0 0 0 0 0 0 0.2509 1.7901 0.8648 N 0 0 0 0 0 0 0.8795 2.7619 1.5094 C 0 0 0 0 0 0 2.2163 2.6048 1.6991 N 0 0 0 0 0 0 0.2264 3.8907 1.9748 N 0 0 0 0 0 0 8.6613 -4.8909 -6.5425 H 0 0 0 0 0 0 7.8595 -6.3512 -7.1088 H 0 0 0 0 0 0 7.3065 -4.7863 -7.6929 H 0 0 0 0 0 0 5.1427 -4.9528 -3.7689 H 0 0 0 0 0 0 4.4410 -2.8275 -2.7280 H 0 0 0 0 0 0 6.9482 -0.6702 -5.5234 H 0 0 0 0 0 0 7.6380 -2.7596 -6.5320 H 0 0 0 0 0 0 4.3971 -0.5174 -2.7594 H 0 0 0 0 0 0 6.7182 3.2818 -2.3117 H 0 0 0 0 0 0 5.6890 3.5768 -3.6474 H 0 0 0 0 0 0 5.4559 5.3354 -1.9210 H 0 0 0 0 0 0 4.9152 4.1637 -0.7475 H 0 0 0 0 0 0 3.5037 4.9373 -3.3430 H 0 0 0 0 0 0 2.9526 5.2792 -1.7208 H 0 0 0 0 0 0 1.7666 3.3212 -2.7638 H 0 0 0 0 0 0 2.5565 2.9127 -1.2712 H 0 0 0 0 0 0 3.6302 2.4092 -4.0875 H 0 0 0 0 0 0 2.9517 1.1980 -3.0858 H 0 0 0 0 0 0 7.1551 1.6202 -1.0843 H 0 0 0 0 0 0 6.3381 2.4597 0.2061 H 0 0 0 0 0 0 6.9805 1.6000 2.3238 H 0 0 0 0 0 0 7.7023 -0.2758 3.7726 H 0 0 0 0 0 0 7.9479 -2.5644 2.8280 H 0 0 0 0 0 0 7.4833 -2.9714 0.4167 H 0 0 0 0 0 0 6.7643 -1.1053 -1.0444 H 0 0 0 0 0 0 4.4623 1.3227 1.5232 H 0 0 0 0 0 0 3.6701 -0.2448 1.4528 H 0 0 0 0 0 0 0.7147 4.4616 2.6444 H 0 0 0 0 0 0 -0.7792 3.8569 2.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC00720208 > -26.6356 > 4.617e-05 > 1 $$$$ ZINC00720212 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 5.3636 2.8347 1.7106 C 0 0 0 0 0 0 5.5866 1.3347 1.8009 C 0 0 0 0 0 0 6.6754 0.8507 2.5566 C 0 0 0 0 0 0 6.9046 -0.5326 2.6727 C 0 0 0 0 0 0 6.0458 -1.4415 2.0295 C 0 0 0 0 0 0 4.9579 -0.9676 1.2731 C 0 0 0 0 0 0 4.7118 0.4217 1.1597 C 0 0 0 0 0 0 3.6427 0.9341 0.3760 N 0 0 0 0 0 0 2.4331 0.3911 0.1438 C 0 0 0 0 0 0 2.0692 -0.6698 0.6500 O 0 0 0 0 0 0 1.4527 1.1886 -0.7686 C 0 0 0 0 0 0 2.1782 1.5157 -2.1225 C 0 0 0 0 0 0 1.2628 2.1854 -3.1610 C 0 0 0 0 0 0 0.1145 1.2449 -3.5406 C 0 0 0 0 0 0 -0.6582 0.7962 -2.2957 C 0 0 0 0 0 0 0.2791 0.2321 -1.2043 C 0 0 0 0 0 0 0.9616 2.4003 -0.0063 N 0 0 0 0 0 0 -0.3114 2.3368 0.6426 C 0 0 0 0 0 0 -0.5051 1.4813 1.7496 C 0 0 0 0 0 0 -1.7479 1.4423 2.4086 C 0 0 0 0 0 0 -2.8147 2.2663 1.9778 C 0 0 0 0 0 0 -2.6209 3.1130 0.8662 C 0 0 0 0 0 0 -1.3775 3.1569 0.2082 C 0 0 0 0 0 0 -4.1014 2.2599 2.5815 N 0 0 0 0 0 0 -4.4439 1.8950 3.8289 C 0 0 0 0 0 0 -3.6542 1.5210 4.6909 O 0 0 0 0 0 0 -5.9253 1.9916 4.1669 C 0 0 0 0 0 0 1.7535 3.4871 0.2526 C 0 0 0 0 0 0 2.8735 3.6231 -0.2446 O 0 0 0 0 0 0 1.2705 4.5932 1.2167 C 0 0 0 0 0 0 2.3732 5.3148 1.8302 N 0 0 0 0 0 0 3.2569 6.1933 1.3392 C 0 0 0 0 0 0 4.0754 6.6368 2.2739 N 0 0 0 0 0 0 3.6558 5.9653 3.4086 N 0 0 0 0 0 0 2.6441 5.1837 3.1529 N 0 0 0 0 0 0 3.2874 6.5626 0.0089 N 0 0 0 0 0 0 4.3804 3.0926 2.1029 H 0 0 0 0 0 0 6.1025 3.3867 2.2921 H 0 0 0 0 0 0 5.4312 3.1743 0.6772 H 0 0 0 0 0 0 7.3411 1.5393 3.0566 H 0 0 0 0 0 0 7.7389 -0.8959 3.2553 H 0 0 0 0 0 0 6.2200 -2.5041 2.1139 H 0 0 0 0 0 0 4.3206 -1.6870 0.7800 H 0 0 0 0 0 0 3.7679 1.8739 0.0197 H 0 0 0 0 0 0 3.0853 2.1041 -2.0104 H 0 0 0 0 0 0 2.5455 0.5819 -2.5534 H 0 0 0 0 0 0 1.8381 2.4354 -4.0534 H 0 0 0 0 0 0 0.8713 3.1263 -2.7734 H 0 0 0 0 0 0 0.5143 0.3697 -4.0555 H 0 0 0 0 0 0 -0.5588 1.7340 -4.2458 H 0 0 0 0 0 0 -1.3881 0.0354 -2.5751 H 0 0 0 0 0 0 -1.2394 1.6310 -1.9136 H 0 0 0 0 0 0 0.7087 -0.6911 -1.5986 H 0 0 0 0 0 0 -0.3140 -0.1036 -0.3541 H 0 0 0 0 0 0 0.2938 0.8434 2.1030 H 0 0 0 0 0 0 -1.8629 0.7637 3.2416 H 0 0 0 0 0 0 -3.4238 3.7432 0.5122 H 0 0 0 0 0 0 -1.2508 3.8145 -0.6401 H 0 0 0 0 0 0 -4.8526 2.6215 2.0172 H 0 0 0 0 0 0 -6.5157 1.3764 3.4881 H 0 0 0 0 0 0 -6.1044 1.6406 5.1839 H 0 0 0 0 0 0 -6.2676 3.0241 4.1000 H 0 0 0 0 0 0 0.6603 5.3086 0.6665 H 0 0 0 0 0 0 0.6574 4.1945 2.0249 H 0 0 0 0 0 0 3.0420 5.8254 -0.6368 H 0 0 0 0 0 0 4.1122 7.0822 -0.2494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC00720212 > -0.799615 > 9.02159e-05 > 1 $$$$ ZINC00767140 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.8925 6.5725 9.0215 C 0 0 0 0 0 0 -0.8503 5.1589 9.1506 O 0 0 0 0 0 0 -0.2575 4.4223 8.1465 C 0 0 0 0 0 0 0.2833 4.9953 6.9697 C 0 0 0 0 0 0 0.8780 4.1942 5.9695 C 0 0 0 0 0 0 0.9341 2.7900 6.1590 C 0 0 0 0 0 0 0.3866 2.2173 7.3240 C 0 0 0 0 0 0 -0.2074 3.0222 8.3243 C 0 0 0 0 0 0 -0.7560 2.5162 9.4846 O 0 0 0 0 0 0 -0.7032 1.1155 9.7094 C 0 0 0 0 0 0 1.5151 1.8995 5.1464 N 0 3 0 0 0 0 2.6764 2.0849 4.8020 O 0 0 0 0 0 0 0.7799 1.0494 4.6589 O 0 5 0 0 0 0 1.4176 4.8512 4.6935 C 0 0 1 0 0 0 2.4746 4.5961 4.5971 H 0 0 0 0 0 0 0.6216 4.4835 3.4398 C 0 0 1 0 0 0 -0.1619 3.7597 3.6630 H 0 0 0 0 0 0 -0.0159 5.7943 3.0869 C 0 0 0 0 0 0 0.3963 6.7395 3.8237 N 0 0 0 0 0 0 1.3646 6.2747 4.7443 O 0 0 0 0 0 0 -1.0459 5.9816 2.0262 C 0 0 0 0 0 0 -1.7017 4.8720 1.4409 C 0 0 0 0 0 0 -2.6858 5.0691 0.4522 C 0 0 0 0 0 0 -3.0222 6.3708 0.0365 C 0 0 0 0 0 0 -2.3751 7.4797 0.6122 C 0 0 0 0 0 0 -1.3936 7.2865 1.6037 C 0 0 0 0 0 0 1.5132 3.9783 2.2893 C 0 0 0 0 0 0 2.3490 4.7011 1.7509 O 0 0 0 0 0 0 1.3443 2.7015 1.9186 N 0 0 0 0 0 0 2.0332 2.0359 0.8150 C 0 0 2 0 0 0 1.9865 2.7163 -0.0384 H 0 0 0 0 0 0 1.2881 0.7419 0.4071 C 0 0 0 0 0 0 -0.2276 0.8522 0.4917 C 0 0 0 0 0 0 -0.9136 0.3659 1.6258 C 0 0 0 0 0 0 -2.3138 0.4881 1.7110 C 0 0 0 0 0 0 -3.0341 1.0868 0.6595 C 0 0 0 0 0 0 -2.3532 1.5639 -0.4771 C 0 0 0 0 0 0 -0.9519 1.4528 -0.5588 C 0 0 0 0 0 0 3.5174 1.7843 1.1533 C 0 0 0 0 0 0 3.6279 0.9489 2.2898 O 0 0 0 0 0 0 -1.3731 6.9989 9.9018 H 0 0 0 0 0 0 0.1098 6.9980 8.9556 H 0 0 0 0 0 0 -1.4737 6.8766 8.1499 H 0 0 0 0 0 0 0.2427 6.0626 6.8142 H 0 0 0 0 0 0 0.4367 1.1441 7.4239 H 0 0 0 0 0 0 -1.1657 0.8895 10.6701 H 0 0 0 0 0 0 -1.2527 0.5674 8.9430 H 0 0 0 0 0 0 0.3257 0.7555 9.7470 H 0 0 0 0 0 0 -1.4693 3.8592 1.7354 H 0 0 0 0 0 0 -3.1858 4.2193 0.0120 H 0 0 0 0 0 0 -3.7764 6.5193 -0.7231 H 0 0 0 0 0 0 -2.6310 8.4805 0.2950 H 0 0 0 0 0 0 -0.9065 8.1500 2.0355 H 0 0 0 0 0 0 0.6381 2.1391 2.3723 H 0 0 0 0 0 0 1.5772 0.4494 -0.6030 H 0 0 0 0 0 0 1.5977 -0.0859 1.0470 H 0 0 0 0 0 0 -0.3702 -0.1050 2.4338 H 0 0 0 0 0 0 -2.8367 0.1129 2.5792 H 0 0 0 0 0 0 -4.1096 1.1725 0.7212 H 0 0 0 0 0 0 -2.9055 2.0171 -1.2878 H 0 0 0 0 0 0 -0.4367 1.8283 -1.4316 H 0 0 0 0 0 0 4.0520 2.7181 1.3342 H 0 0 0 0 0 0 4.0154 1.3014 0.3115 H 0 0 0 0 0 0 3.3692 1.4459 3.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 27 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 39 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00767140 > 14_R_20_5_16_15 > 16_R_27_14_18_17 > 30_R_29_39_32_31 > 23.4469 > 0.000105179 > 1 > 14_R_20_5_16_15 > 16_R_27_14_18_17 > 30_R_29_39_32_31 $$$$ ZINC00767720 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.7241 2.2306 1.1154 C 0 0 0 0 0 0 0.6024 2.3404 1.6106 O 0 0 0 0 0 0 1.4040 1.2185 1.5859 C 0 0 0 0 0 0 1.0248 -0.0010 0.9773 C 0 0 0 0 0 0 1.8708 -1.1320 0.9989 C 0 0 0 0 0 0 3.1170 -1.0487 1.6766 C 0 0 0 0 0 0 3.5097 0.1817 2.2458 C 0 0 0 0 0 0 2.6696 1.3186 2.2004 C 0 0 0 0 0 0 3.0054 2.5347 2.7584 O 0 0 0 0 0 0 4.3575 2.7531 3.1308 C 0 0 0 0 0 0 4.0223 -2.2040 1.8171 N 0 3 0 0 0 0 5.2274 -1.9986 1.7294 O 0 0 0 0 0 0 3.5364 -3.3082 2.0459 O 0 5 0 0 0 0 1.4008 -2.4070 0.2847 C 0 0 1 0 0 0 2.2619 -2.8704 -0.1992 H 0 0 0 0 0 0 0.6745 -3.4657 1.1286 C 0 0 2 0 0 0 1.3127 -4.3416 1.2385 H 0 0 0 0 0 0 -0.4768 -3.8239 0.2359 C 0 0 0 0 0 0 -0.5386 -3.0805 -0.7883 N 0 0 0 0 0 0 0.4888 -2.1091 -0.7694 O 0 0 0 0 0 0 -1.4310 -4.9415 0.4849 C 0 0 0 0 0 0 -1.1297 -5.9611 1.4190 C 0 0 0 0 0 0 -2.0377 -7.0153 1.6408 C 0 0 0 0 0 0 -3.2518 -7.0630 0.9302 C 0 0 0 0 0 0 -3.5579 -6.0565 -0.0047 C 0 0 0 0 0 0 -2.6515 -5.0016 -0.2279 C 0 0 0 0 0 0 0.1755 -3.0062 2.5140 C 0 0 0 0 0 0 -0.7315 -2.1823 2.6386 O 0 0 0 0 0 0 0.7963 -3.5430 3.5749 N 0 0 0 0 0 0 0.6638 -3.0519 4.9411 C 0 0 0 0 0 0 1.6089 -1.8912 5.2313 C 0 0 0 0 0 0 2.9278 -2.1911 5.6364 C 0 0 0 0 0 0 3.8331 -1.1615 5.9540 C 0 0 0 0 0 0 3.4224 0.1809 5.8707 C 0 0 0 0 0 0 2.1168 0.4921 5.4481 C 0 0 0 0 0 0 1.2116 -0.5349 5.1138 C 0 0 0 0 0 0 -0.0060 -0.1962 4.6702 N 0 0 0 0 0 0 -0.7332 2.0204 0.0451 H 0 0 0 0 0 0 -1.2848 1.4564 1.6416 H 0 0 0 0 0 0 -1.2443 3.1758 1.2691 H 0 0 0 0 0 0 0.0685 -0.0956 0.4857 H 0 0 0 0 0 0 4.4628 0.2202 2.7494 H 0 0 0 0 0 0 5.0384 2.5561 2.3014 H 0 0 0 0 0 0 4.4848 3.7959 3.4212 H 0 0 0 0 0 0 4.6414 2.1382 3.9846 H 0 0 0 0 0 0 -0.2052 -5.9534 1.9753 H 0 0 0 0 0 0 -1.8038 -7.7900 2.3570 H 0 0 0 0 0 0 -3.9486 -7.8713 1.1011 H 0 0 0 0 0 0 -4.4894 -6.0910 -0.5515 H 0 0 0 0 0 0 -2.9031 -4.2348 -0.9477 H 0 0 0 0 0 0 1.5591 -4.1806 3.4036 H 0 0 0 0 0 0 -0.3678 -2.7657 5.1557 H 0 0 0 0 0 0 0.8847 -3.8698 5.6269 H 0 0 0 0 0 0 3.2478 -3.2193 5.7185 H 0 0 0 0 0 0 4.8373 -1.4014 6.2733 H 0 0 0 0 0 0 4.1083 0.9755 6.1241 H 0 0 0 0 0 0 1.8229 1.5291 5.3668 H 0 0 0 0 0 0 -0.4482 -0.8558 4.0293 H 0 0 0 0 0 0 -0.1208 0.7574 4.3577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 27 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00767720 > 14_R_20_5_16_15 > 16_S_27_14_18_17 > 22.3534 > 7.23502e-05 > 1 > 14_R_20_5_16_15 > 16_S_27_14_18_17 $$$$ ZINC00769609 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.6242 3.5439 -0.3996 C 0 0 0 0 0 0 2.2952 4.0776 -0.6917 N 0 0 0 0 0 0 2.2998 5.4301 -1.2448 C 0 0 0 0 0 0 1.1553 3.3690 -0.4778 C 0 0 0 0 0 0 1.1682 2.1816 0.2928 C 0 0 0 0 0 0 -0.0130 1.4470 0.5150 C 0 0 0 0 0 0 -1.2409 1.8865 -0.0235 C 0 0 0 0 0 0 -1.2621 3.0647 -0.8016 C 0 0 0 0 0 0 -0.0793 3.7962 -1.0219 C 0 0 0 0 0 0 -2.4856 1.1021 0.2096 C 0 0 0 0 0 0 -2.4828 -0.1409 0.4514 N 0 0 0 0 0 0 -3.8068 -0.6165 0.6018 O 0 0 0 0 0 0 -4.6870 0.4946 0.7561 C 0 0 1 0 0 0 -4.8529 0.5893 1.8301 H 0 0 0 0 0 0 -3.8762 1.6648 0.2015 C 0 0 1 0 0 0 -4.1368 1.8710 -0.8366 H 0 0 0 0 0 0 -3.9780 2.9344 1.0596 C 0 0 0 0 0 0 -3.5709 2.9652 2.2209 O 0 0 0 0 0 0 -4.5296 3.9994 0.4672 N 0 0 0 0 0 0 -4.7632 5.2935 1.0964 C 0 0 2 0 0 0 -5.1565 5.0960 2.0964 H 0 0 0 0 0 0 -5.8480 6.0863 0.3281 C 0 0 0 0 0 0 -6.9694 5.2173 -0.2273 C 0 0 0 0 0 0 -7.0019 4.8867 -1.5995 C 0 0 0 0 0 0 -8.0241 4.0593 -2.1038 C 0 0 0 0 0 0 -9.0216 3.5658 -1.2413 C 0 0 0 0 0 0 -8.9948 3.8968 0.1271 C 0 0 0 0 0 0 -7.9699 4.7192 0.6334 C 0 0 0 0 0 0 -3.4331 6.0612 1.2304 C 0 0 0 0 0 0 -2.8304 6.2278 -0.0430 O 0 0 0 0 0 0 -5.9881 0.2602 -0.0139 C 0 0 0 0 0 0 -5.8806 -0.2991 -1.3139 C 0 0 0 0 0 0 -7.0515 -0.5250 -2.0494 C 0 0 0 0 0 0 -8.2921 -0.2284 -1.5349 C 0 0 0 0 0 0 -8.4416 0.3159 -0.2535 C 0 0 0 0 0 0 -7.2811 0.5805 0.5173 C 0 0 0 0 0 0 -7.4720 1.1783 1.8507 N 0 3 0 0 0 0 -8.3933 0.7485 2.5361 O 0 0 0 0 0 0 -6.7458 2.1035 2.1887 O 0 5 0 0 0 0 -9.2500 -0.5406 -2.4435 O 0 0 0 0 0 0 -8.5675 -1.0652 -3.5540 C 0 0 0 0 0 0 -7.1866 -1.0357 -3.2986 O 0 0 0 0 0 0 3.7169 2.5180 -0.7589 H 0 0 0 0 0 0 4.4155 4.1205 -0.8801 H 0 0 0 0 0 0 3.8098 3.5502 0.6752 H 0 0 0 0 0 0 1.5345 6.0454 -0.7702 H 0 0 0 0 0 0 3.2539 5.9351 -1.0893 H 0 0 0 0 0 0 2.1053 5.4035 -2.3178 H 0 0 0 0 0 0 2.0812 1.8155 0.7363 H 0 0 0 0 0 0 0.0292 0.5461 1.1109 H 0 0 0 0 0 0 -2.1808 3.4264 -1.2389 H 0 0 0 0 0 0 -0.1419 4.6865 -1.6280 H 0 0 0 0 0 0 -4.8707 3.9171 -0.4775 H 0 0 0 0 0 0 -6.2728 6.8558 0.9737 H 0 0 0 0 0 0 -5.3932 6.6232 -0.5054 H 0 0 0 0 0 0 -6.2435 5.2645 -2.2708 H 0 0 0 0 0 0 -8.0467 3.8061 -3.1539 H 0 0 0 0 0 0 -9.8062 2.9321 -1.6297 H 0 0 0 0 0 0 -9.7575 3.5169 0.7919 H 0 0 0 0 0 0 -7.9489 4.9555 1.6880 H 0 0 0 0 0 0 -3.5993 7.0373 1.6883 H 0 0 0 0 0 0 -2.7447 5.5225 1.8843 H 0 0 0 0 0 0 -1.9470 6.5405 0.0884 H 0 0 0 0 0 0 -4.9176 -0.5567 -1.7315 H 0 0 0 0 0 0 -9.4240 0.5446 0.1324 H 0 0 0 0 0 0 -8.8849 -2.0948 -3.7253 H 0 0 0 0 0 0 -8.7903 -0.4678 -4.4389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 42 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 40 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC00769609 > 13_S_12_31_15_14 > 15_S_17_13_10_16 > 20_R_19_29_22_21 > 27.549 > 5.08035e-05 > 1 > 13_S_12_31_15_14 > 15_S_17_13_10_16 > 20_R_19_29_22_21 $$$$ ZINC00770143 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.3593 2.5649 4.5539 C 0 0 0 0 0 0 -5.4349 3.2439 3.6486 N 0 0 0 0 0 0 -4.0716 3.3624 4.1606 C 0 0 0 0 0 0 -5.8093 3.7137 2.4301 C 0 0 0 0 0 0 -7.0279 3.3075 1.8358 C 0 0 0 0 0 0 -7.4155 3.7931 0.5718 C 0 0 0 0 0 0 -6.5891 4.6946 -0.1319 C 0 0 0 0 0 0 -5.3773 5.1151 0.4575 C 0 0 0 0 0 0 -4.9922 4.6259 1.7208 C 0 0 0 0 0 0 -7.0086 5.2105 -1.4631 C 0 0 0 0 0 0 -8.2228 5.3264 -1.8024 N 0 0 0 0 0 0 -8.3202 5.8612 -3.1073 O 0 0 0 0 0 0 -7.0405 5.7975 -3.7333 C 0 0 2 0 0 0 -7.0689 4.9063 -4.3614 H 0 0 0 0 0 0 -6.0757 5.6374 -2.5590 C 0 0 2 0 0 0 -5.6451 6.5966 -2.2713 H 0 0 0 0 0 0 -4.9869 4.5814 -2.8132 C 0 0 0 0 0 0 -5.2762 3.4315 -3.1354 O 0 0 0 0 0 0 -3.7173 4.9828 -2.6910 N 0 0 0 0 0 0 -2.5455 4.1564 -2.9339 C 0 0 0 0 0 0 -1.4113 5.0494 -3.4610 C 0 0 2 0 0 0 -1.6635 5.3849 -4.4683 H 0 0 0 0 0 0 -0.0902 4.3041 -3.5306 C 0 0 0 0 0 0 0.7127 4.1582 -2.3779 C 0 0 0 0 0 0 1.9362 3.4640 -2.4483 C 0 0 0 0 0 0 2.3626 2.9109 -3.6710 C 0 0 0 0 0 0 1.5645 3.0508 -4.8227 C 0 0 0 0 0 0 0.3408 3.7451 -4.7527 C 0 0 0 0 0 0 -1.3302 6.2087 -2.6474 O 0 0 0 0 0 0 -6.7592 7.0524 -4.5626 C 0 0 0 0 0 0 -7.4541 8.2468 -4.2374 C 0 0 0 0 0 0 -7.1563 9.4130 -4.9560 C 0 0 0 0 0 0 -6.2077 9.4235 -5.9533 C 0 0 0 0 0 0 -5.4965 8.2675 -6.3003 C 0 0 0 0 0 0 -5.7772 7.0662 -5.6040 C 0 0 0 0 0 0 -5.0163 5.8653 -5.9754 N 0 3 0 0 0 0 -3.7934 5.9368 -5.9155 O 0 0 0 0 0 0 -5.6369 4.8778 -6.3459 O 0 5 0 0 0 0 -6.1097 10.6711 -6.4773 O 0 0 0 0 0 0 -7.0447 11.4542 -5.7794 C 0 0 0 0 0 0 -7.6845 10.6546 -4.8180 O 0 0 0 0 0 0 -6.5300 1.5389 4.2255 H 0 0 0 0 0 0 -5.9817 2.5325 5.5766 H 0 0 0 0 0 0 -7.3200 3.0808 4.5862 H 0 0 0 0 0 0 -3.3433 3.1328 3.3816 H 0 0 0 0 0 0 -3.8856 4.3753 4.5198 H 0 0 0 0 0 0 -3.8826 2.6732 4.9847 H 0 0 0 0 0 0 -7.6824 2.6077 2.3319 H 0 0 0 0 0 0 -8.3500 3.4609 0.1416 H 0 0 0 0 0 0 -4.7310 5.8183 -0.0454 H 0 0 0 0 0 0 -4.0615 4.9760 2.1397 H 0 0 0 0 0 0 -3.4841 5.9370 -2.4477 H 0 0 0 0 0 0 -2.7526 3.3536 -3.6449 H 0 0 0 0 0 0 -2.2593 3.6848 -1.9929 H 0 0 0 0 0 0 0.3878 4.5756 -1.4350 H 0 0 0 0 0 0 2.5465 3.3532 -1.5634 H 0 0 0 0 0 0 3.3002 2.3765 -3.7249 H 0 0 0 0 0 0 1.8901 2.6229 -5.7600 H 0 0 0 0 0 0 -0.2664 3.8428 -5.6417 H 0 0 0 0 0 0 -0.5831 6.7054 -2.9501 H 0 0 0 0 0 0 -8.1962 8.2713 -3.4518 H 0 0 0 0 0 0 -4.7528 8.2918 -7.0831 H 0 0 0 0 0 0 -6.5357 12.2836 -5.2868 H 0 0 0 0 0 0 -7.7849 11.8493 -6.4765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 41 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 39 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00770143 > 13_R_12_30_15_14 > 15_R_17_13_10_16 > 21_S_29_20_23_22 > 21.5346 > 6.69505e-05 > 1 > 13_R_12_30_15_14 > 15_R_17_13_10_16 > 21_S_29_20_23_22 $$$$ ZINC00770153 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.3304 -2.9350 0.1409 C 0 0 0 0 0 0 0.9154 -2.2577 -0.2123 N 0 0 0 0 0 0 2.0180 -3.1606 -0.5349 C 0 0 0 0 0 0 1.0397 -0.9051 -0.2261 C 0 0 0 0 0 0 0.0731 -0.0783 0.3932 C 0 0 0 0 0 0 0.2022 1.3241 0.3791 C 0 0 0 0 0 0 1.3050 1.9379 -0.2542 C 0 0 0 0 0 0 2.2715 1.1194 -0.8798 C 0 0 0 0 0 0 2.1397 -0.2829 -0.8623 C 0 0 0 0 0 0 1.4282 3.4233 -0.2694 C 0 0 0 0 0 0 0.4597 4.1969 -0.0070 N 0 0 0 0 0 0 0.8558 5.5509 -0.1024 O 0 0 0 0 0 0 2.1596 5.6226 -0.6739 C 0 0 2 0 0 0 2.0046 5.9100 -1.7148 H 0 0 0 0 0 0 2.6754 4.1760 -0.6280 C 0 0 1 0 0 0 2.9887 3.8711 -1.6257 H 0 0 0 0 0 0 3.8033 3.8878 0.3841 C 0 0 0 0 0 0 3.6119 3.9280 1.6001 O 0 0 0 0 0 0 5.0069 3.6046 -0.1354 N 0 0 0 0 0 0 6.2457 3.5652 0.6321 C 0 0 0 0 0 0 6.8685 4.9475 0.7934 C 0 0 0 0 0 0 7.7091 5.4238 -0.2361 C 0 0 0 0 0 0 8.3416 6.6761 -0.1251 C 0 0 0 0 0 0 8.1383 7.4627 1.0228 C 0 0 0 0 0 0 7.2861 7.0072 2.0457 C 0 0 0 0 0 0 6.6382 5.7609 1.9321 C 0 0 0 0 0 0 5.7980 5.3847 2.9050 N 0 0 0 0 0 0 3.0136 6.7010 0.0076 C 0 0 0 0 0 0 2.7120 7.0506 1.3425 C 0 0 0 0 0 0 3.4340 8.0577 2.0249 C 0 0 0 0 0 0 4.4576 8.7523 1.3472 C 0 0 0 0 0 0 4.7794 8.3887 0.0188 C 0 0 0 0 0 0 4.0893 7.3557 -0.6510 C 0 0 0 0 0 0 4.5229 6.9946 -2.0133 N 0 3 0 0 0 0 4.8707 7.9015 -2.7606 O 0 0 0 0 0 0 4.5474 5.8079 -2.3280 O 0 5 0 0 0 0 5.1168 9.7428 2.0451 O 0 0 0 0 0 0 5.9452 10.6386 1.3200 C 0 0 0 0 0 0 3.1911 8.4163 3.3342 O 0 0 0 0 0 0 2.2576 7.6487 4.0800 C 0 0 0 0 0 0 -1.1853 -2.4441 -0.3263 H 0 0 0 0 0 0 -0.3404 -3.9738 -0.1912 H 0 0 0 0 0 0 -0.4763 -2.9259 1.2218 H 0 0 0 0 0 0 2.1674 -3.2103 -1.6141 H 0 0 0 0 0 0 2.9458 -2.8208 -0.0727 H 0 0 0 0 0 0 1.8363 -4.1736 -0.1736 H 0 0 0 0 0 0 -0.7791 -0.5034 0.9006 H 0 0 0 0 0 0 -0.5527 1.9246 0.8670 H 0 0 0 0 0 0 3.1238 1.5469 -1.3840 H 0 0 0 0 0 0 2.8955 -0.8718 -1.3586 H 0 0 0 0 0 0 5.1066 3.6295 -1.1391 H 0 0 0 0 0 0 6.0868 3.1030 1.6085 H 0 0 0 0 0 0 6.9528 2.9150 0.1170 H 0 0 0 0 0 0 7.8840 4.8203 -1.1145 H 0 0 0 0 0 0 8.9917 7.0274 -0.9137 H 0 0 0 0 0 0 8.6296 8.4194 1.1197 H 0 0 0 0 0 0 7.1215 7.6331 2.9115 H 0 0 0 0 0 0 5.0331 4.7707 2.6240 H 0 0 0 0 0 0 5.4797 6.1116 3.5299 H 0 0 0 0 0 0 1.9126 6.5182 1.8353 H 0 0 0 0 0 0 5.5879 8.8739 -0.5051 H 0 0 0 0 0 0 6.2777 11.4361 1.9844 H 0 0 0 0 0 0 6.8350 10.1392 0.9369 H 0 0 0 0 0 0 5.4064 11.1019 0.4923 H 0 0 0 0 0 0 2.2321 8.0128 5.1069 H 0 0 0 0 0 0 1.2499 7.7423 3.6729 H 0 0 0 0 0 0 2.5397 6.5951 4.1107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 50 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00770153 > 13_R_12_28_15_14 > 15_S_17_13_10_16 > 19.9345 > 7.54182e-05 > 1 > 13_R_12_28_15_14 > 15_S_17_13_10_16 $$$$ ZINC00770809 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.3791 1.9216 -5.1878 C 0 0 0 0 0 0 -0.4108 3.2578 -4.4453 C 0 0 0 0 0 0 0.0752 3.0337 -3.1287 O 0 0 0 0 0 0 0.4377 4.1406 -2.3951 C 0 0 0 0 0 0 -0.2600 5.3688 -2.4895 C 0 0 0 0 0 0 0.1244 6.4721 -1.7032 C 0 0 0 0 0 0 1.2074 6.3622 -0.8118 C 0 0 0 0 0 0 1.9045 5.1444 -0.7039 C 0 0 0 0 0 0 1.5216 4.0368 -1.4896 C 0 0 0 0 0 0 2.2718 2.7726 -1.3316 C 0 0 0 0 0 0 3.3362 2.5139 -1.9630 N 0 0 0 0 0 0 3.8717 1.2786 -1.5182 O 0 0 0 0 0 0 3.2023 0.8842 -0.3176 C 0 0 2 0 0 0 2.9981 -0.1841 -0.4081 H 0 0 0 0 0 0 1.9274 1.7284 -0.3224 C 0 0 2 0 0 0 1.7617 2.1929 0.6502 H 0 0 0 0 0 0 0.6540 0.9775 -0.7523 C 0 0 0 0 0 0 0.6975 -0.0354 -1.4492 O 0 0 0 0 0 0 -0.5020 1.4507 -0.2700 N 0 0 0 0 0 0 -1.7903 0.7632 -0.3087 C 0 0 1 0 0 0 -1.5992 -0.2798 -0.0459 H 0 0 0 0 0 0 -2.7389 1.3374 0.7740 C 0 0 0 0 0 0 -2.0157 1.9041 1.9903 C 0 0 0 0 0 0 -1.3624 1.0371 2.8918 C 0 0 0 0 0 0 -0.6482 1.5613 3.9861 C 0 0 0 0 0 0 -0.5880 2.9537 4.1868 C 0 0 0 0 0 0 -1.2425 3.8222 3.2919 C 0 0 0 0 0 0 -1.9547 3.2994 2.1952 C 0 0 0 0 0 0 -2.4014 0.8085 -1.7219 C 0 0 0 0 0 0 -2.4657 2.1479 -2.1698 O 0 0 0 0 0 0 4.0660 1.1078 0.9295 C 0 0 0 0 0 0 5.0965 2.0832 0.8767 C 0 0 0 0 0 0 5.8982 2.2769 2.0097 C 0 0 0 0 0 0 5.7107 1.5440 3.1590 C 0 0 0 0 0 0 4.7043 0.5743 3.2531 C 0 0 0 0 0 0 3.8627 0.3578 2.1333 C 0 0 0 0 0 0 2.7944 -0.6467 2.2619 N 0 3 0 0 0 0 3.0885 -1.7271 2.7597 O 0 0 0 0 0 0 1.6613 -0.3328 1.9186 O 0 5 0 0 0 0 6.6165 1.9231 4.0951 O 0 0 0 0 0 0 7.4002 2.9191 3.4886 C 0 0 0 0 0 0 6.9284 3.1417 2.1845 O 0 0 0 0 0 0 0.6343 1.5205 -5.2240 H 0 0 0 0 0 0 -1.0114 1.1841 -4.6933 H 0 0 0 0 0 0 -0.7334 2.0341 -6.2123 H 0 0 0 0 0 0 -1.4326 3.6384 -4.4191 H 0 0 0 0 0 0 0.2104 3.9875 -4.9679 H 0 0 0 0 0 0 -1.1048 5.4788 -3.1528 H 0 0 0 0 0 0 -0.4153 7.4049 -1.7845 H 0 0 0 0 0 0 1.5036 7.2113 -0.2121 H 0 0 0 0 0 0 2.7388 5.0642 -0.0210 H 0 0 0 0 0 0 -0.4774 2.2592 0.3346 H 0 0 0 0 0 0 -3.3495 2.1324 0.3430 H 0 0 0 0 0 0 -3.4451 0.5712 1.0959 H 0 0 0 0 0 0 -1.3895 -0.0326 2.7371 H 0 0 0 0 0 0 -0.1450 0.8924 4.6696 H 0 0 0 0 0 0 -0.0426 3.3549 5.0289 H 0 0 0 0 0 0 -1.1993 4.8906 3.4476 H 0 0 0 0 0 0 -2.4482 3.9749 1.5102 H 0 0 0 0 0 0 -1.8034 0.2251 -2.4241 H 0 0 0 0 0 0 -3.4014 0.3730 -1.7221 H 0 0 0 0 0 0 -1.5692 2.4312 -2.3209 H 0 0 0 0 0 0 5.2796 2.6623 -0.0172 H 0 0 0 0 0 0 4.5693 0.0093 4.1637 H 0 0 0 0 0 0 8.4405 2.5930 3.4494 H 0 0 0 0 0 0 7.3339 3.8422 4.0658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 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 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 42 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 40 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC00770809 > 13_R_12_31_15_14 > 15_R_17_13_10_16 > 20_S_19_29_22_21 > 32.7724 > 0.000131415 > 1 > 13_R_12_31_15_14 > 15_R_17_13_10_16 > 20_S_19_29_22_21 $$$$ ZINC00770994 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.6714 0.0956 -4.7873 C 0 0 0 0 0 0 -1.9313 0.7801 -4.2561 C 0 0 0 0 0 0 -2.4777 -0.0457 -3.2406 O 0 0 0 0 0 0 -3.4095 0.5046 -2.3881 C 0 0 0 0 0 0 -4.2340 1.5953 -2.7596 C 0 0 0 0 0 0 -5.1688 2.1298 -1.8522 C 0 0 0 0 0 0 -5.2949 1.5819 -0.5628 C 0 0 0 0 0 0 -4.4862 0.4950 -0.1823 C 0 0 0 0 0 0 -3.5509 -0.0473 -1.0906 C 0 0 0 0 0 0 -2.7005 -1.1751 -0.6448 C 0 0 0 0 0 0 -2.7493 -2.3360 -1.1486 N 0 0 0 0 0 0 -1.8183 -3.1858 -0.5045 O 0 0 0 0 0 0 -1.3720 -2.5540 0.6917 C 0 0 2 0 0 0 -1.9971 -2.9639 1.4866 H 0 0 0 0 0 0 -1.7291 -1.0748 0.4896 C 0 0 1 0 0 0 -2.2538 -0.6887 1.3621 H 0 0 0 0 0 0 -0.5608 -0.1246 0.1437 C 0 0 0 0 0 0 -0.0973 -0.0299 -0.9925 O 0 0 0 0 0 0 -0.0641 0.5963 1.1594 N 0 0 0 0 0 0 1.0614 1.5152 1.0295 C 0 0 0 0 0 0 1.6802 1.8887 2.3985 C 0 0 0 0 0 0 0.6126 2.5537 3.2955 C 0 0 0 0 0 0 2.2172 0.6182 3.0931 C 0 0 0 0 0 0 2.8452 2.8768 2.1433 C 0 0 0 0 0 0 3.4628 3.2740 3.3531 O 0 0 0 0 0 0 0.0943 -2.8781 0.9991 C 0 0 0 0 0 0 0.9514 -3.2062 -0.0834 C 0 0 0 0 0 0 2.2919 -3.5094 0.1913 C 0 0 0 0 0 0 2.7846 -3.4976 1.4764 C 0 0 0 0 0 0 1.9715 -3.1760 2.5710 C 0 0 0 0 0 0 0.6129 -2.8498 2.3336 C 0 0 0 0 0 0 -0.2203 -2.4756 3.4884 N 0 3 0 0 0 0 -0.1194 -3.1494 4.5062 O 0 0 0 0 0 0 -0.9391 -1.4855 3.3888 O 0 5 0 0 0 0 4.1013 -3.8243 1.4639 O 0 0 0 0 0 0 4.4264 -4.0513 0.1158 C 0 0 0 0 0 0 3.2827 -3.8450 -0.6721 O 0 0 0 0 0 0 -0.2020 0.6879 -5.5722 H 0 0 0 0 0 0 0.0567 -0.0435 -3.9870 H 0 0 0 0 0 0 -0.9054 -0.8870 -5.1974 H 0 0 0 0 0 0 -2.6518 0.9135 -5.0638 H 0 0 0 0 0 0 -1.6731 1.7635 -3.8594 H 0 0 0 0 0 0 -4.1685 2.0313 -3.7447 H 0 0 0 0 0 0 -5.7932 2.9601 -2.1496 H 0 0 0 0 0 0 -6.0153 1.9915 0.1309 H 0 0 0 0 0 0 -4.5952 0.0741 0.8067 H 0 0 0 0 0 0 -0.4537 0.4747 2.0834 H 0 0 0 0 0 0 1.8254 1.0651 0.3911 H 0 0 0 0 0 0 0.7154 2.4093 0.5078 H 0 0 0 0 0 0 -0.2174 1.8835 3.5175 H 0 0 0 0 0 0 1.0348 2.8584 4.2539 H 0 0 0 0 0 0 0.2012 3.4470 2.8251 H 0 0 0 0 0 0 2.9477 0.1024 2.4691 H 0 0 0 0 0 0 2.7073 0.8576 4.0375 H 0 0 0 0 0 0 1.4217 -0.0876 3.3224 H 0 0 0 0 0 0 3.5988 2.4210 1.4986 H 0 0 0 0 0 0 2.4855 3.7678 1.6256 H 0 0 0 0 0 0 4.1758 3.8637 3.1573 H 0 0 0 0 0 0 0.5872 -3.2181 -1.1016 H 0 0 0 0 0 0 2.3779 -3.1648 3.5717 H 0 0 0 0 0 0 4.7758 -5.0769 -0.0098 H 0 0 0 0 0 0 5.2128 -3.3621 -0.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 37 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC00770994 > 13_R_12_26_15_14 > 15_S_17_13_10_16 > 39.631 > 9.3691e-05 > 1 > 13_R_12_26_15_14 > 15_S_17_13_10_16 $$$$ ZINC00771629 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -4.5870 0.3651 0.9973 C 0 0 0 0 0 0 -3.6955 -0.8762 0.9262 C 0 0 0 0 0 0 -2.3472 -0.4593 1.0858 O 0 0 0 0 0 0 -1.3378 -1.4011 1.0332 C 0 0 0 0 0 0 -1.5997 -2.7850 0.8536 C 0 0 0 0 0 0 -0.5520 -3.7229 0.8177 C 0 0 0 0 0 0 0.7777 -3.2968 0.9630 C 0 0 0 0 0 0 1.0558 -1.9306 1.1416 C 0 0 0 0 0 0 0.0134 -0.9736 1.1735 C 0 0 0 0 0 0 0.3925 0.4612 1.3645 C 0 0 0 0 0 0 1.4349 0.8113 1.9975 N 0 0 0 0 0 0 1.6010 2.2163 1.9744 O 0 0 0 0 0 0 0.4558 2.8203 1.3789 C 0 0 2 0 0 0 -0.0893 3.2723 2.2086 H 0 0 0 0 0 0 -0.3623 1.6426 0.8305 C 0 0 1 0 0 0 -1.3455 1.6764 1.2948 H 0 0 0 0 0 0 -0.5042 1.5478 -0.7023 C 0 0 0 0 0 0 0.4647 1.3396 -1.4343 O 0 0 0 0 0 0 -1.7393 1.7164 -1.1950 N 0 0 0 0 0 0 -2.0467 1.9713 -2.5966 C 0 0 0 0 0 0 -1.7275 3.4027 -3.0205 C 0 0 0 0 0 0 -2.6784 4.4076 -2.7388 C 0 0 0 0 0 0 -2.4573 5.7386 -3.1396 C 0 0 0 0 0 0 -1.2795 6.0745 -3.8313 C 0 0 0 0 0 0 -0.3165 5.0847 -4.1021 C 0 0 0 0 0 0 -0.5262 3.7542 -3.6875 C 0 0 0 0 0 0 0.4358 2.8506 -3.9140 N 0 0 0 0 0 0 0.8425 3.9329 0.3959 C 0 0 0 0 0 0 2.1231 3.8648 -0.2132 C 0 0 0 0 0 0 2.5021 4.8808 -1.1002 C 0 0 0 0 0 0 1.6683 5.9379 -1.3805 C 0 0 0 0 0 0 0.3965 6.0401 -0.8036 C 0 0 0 0 0 0 -0.0385 5.0200 0.0800 C 0 0 0 0 0 0 -1.4007 5.1296 0.6377 N 0 3 0 0 0 0 -1.8164 6.2506 0.9083 O 0 0 0 0 0 0 -2.0703 4.1107 0.7791 O 0 5 0 0 0 0 2.2709 6.7744 -2.2630 O 0 0 0 0 0 0 3.5278 6.2067 -2.5297 C 0 0 0 0 0 0 3.6587 5.0169 -1.7959 O 0 0 0 0 0 0 -5.6385 0.0943 0.8992 H 0 0 0 0 0 0 -4.4631 0.8810 1.9499 H 0 0 0 0 0 0 -4.3488 1.0686 0.2001 H 0 0 0 0 0 0 -3.8332 -1.3706 -0.0368 H 0 0 0 0 0 0 -3.9749 -1.5744 1.7169 H 0 0 0 0 0 0 -2.6037 -3.1636 0.7425 H 0 0 0 0 0 0 -0.7697 -4.7723 0.6800 H 0 0 0 0 0 0 1.5854 -4.0144 0.9362 H 0 0 0 0 0 0 2.0858 -1.6180 1.2462 H 0 0 0 0 0 0 -2.4844 1.8644 -0.5317 H 0 0 0 0 0 0 -1.5244 1.2561 -3.2345 H 0 0 0 0 0 0 -3.1081 1.7836 -2.7581 H 0 0 0 0 0 0 -3.5909 4.1568 -2.2184 H 0 0 0 0 0 0 -3.1936 6.4996 -2.9234 H 0 0 0 0 0 0 -1.1054 7.0934 -4.1447 H 0 0 0 0 0 0 0.5921 5.3633 -4.6154 H 0 0 0 0 0 0 0.5198 2.1373 -3.1875 H 0 0 0 0 0 0 1.3429 3.2133 -4.1635 H 0 0 0 0 0 0 2.7971 3.0449 -0.0087 H 0 0 0 0 0 0 -0.2489 6.8690 -1.0531 H 0 0 0 0 0 0 3.6143 5.9902 -3.5951 H 0 0 0 0 0 0 4.3144 6.9037 -2.2380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 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 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 37 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC00771629 > 13_R_12_28_15_14 > 15_S_17_13_10_16 > 28.7225 > 0.000158832 > 1 > 13_R_12_28_15_14 > 15_S_17_13_10_16 $$$$ ZINC00771641 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.0333 1.5394 -2.9446 C 0 0 0 0 0 0 -0.9750 1.4921 -1.8420 C 0 0 0 0 0 0 -1.5637 1.9896 -0.6509 O 0 0 0 0 0 0 -0.7267 2.3471 0.3834 C 0 0 0 0 0 0 0.5589 1.7789 0.5612 C 0 0 0 0 0 0 1.3793 2.1830 1.6324 C 0 0 0 0 0 0 0.9276 3.1576 2.5409 C 0 0 0 0 0 0 -0.3491 3.7269 2.3787 C 0 0 0 0 0 0 -1.1756 3.3200 1.3095 C 0 0 0 0 0 0 -2.4986 3.9651 1.1524 C 0 0 0 0 0 0 -3.5932 3.3879 1.4134 N 0 0 0 0 0 0 -4.6710 4.2711 1.1667 O 0 0 0 0 0 0 -4.1983 5.3713 0.3889 C 0 0 2 0 0 0 -4.4134 5.1141 -0.6490 H 0 0 0 0 0 0 -2.6987 5.3689 0.6747 C 0 0 2 0 0 0 -2.4579 6.0314 1.5063 H 0 0 0 0 0 0 -1.8412 5.6864 -0.5610 C 0 0 0 0 0 0 -1.9220 5.0227 -1.5919 O 0 0 0 0 0 0 -1.0592 6.7681 -0.4867 N 0 0 0 0 0 0 -0.3882 7.3649 -1.6329 C 0 0 0 0 0 0 0.0742 8.7869 -1.2695 C 0 0 1 0 0 0 0.9285 8.7124 -0.5944 H 0 0 0 0 0 0 0.4995 9.5798 -2.4938 C 0 0 0 0 0 0 -0.4654 10.0474 -3.4141 C 0 0 0 0 0 0 -0.0668 10.7752 -4.5521 C 0 0 0 0 0 0 1.2974 11.0411 -4.7765 C 0 0 0 0 0 0 2.2634 10.5787 -3.8625 C 0 0 0 0 0 0 1.8657 9.8499 -2.7244 C 0 0 0 0 0 0 -0.9545 9.4310 -0.5395 O 0 0 0 0 0 0 -4.8766 6.6817 0.8002 C 0 0 0 0 0 0 -5.4403 6.7640 2.1008 C 0 0 0 0 0 0 -6.0093 7.9770 2.5123 C 0 0 0 0 0 0 -6.0247 9.0810 1.6913 C 0 0 0 0 0 0 -5.4748 9.0438 0.4038 C 0 0 0 0 0 0 -4.8993 7.8325 -0.0539 C 0 0 0 0 0 0 -4.3230 7.8220 -1.4072 N 0 3 0 0 0 0 -3.5044 8.6975 -1.6766 O 0 0 0 0 0 0 -4.7071 6.9702 -2.1966 O 0 5 0 0 0 0 -6.6224 10.1175 2.3308 O 0 0 0 0 0 0 -6.9949 9.6253 3.5930 C 0 0 0 0 0 0 -6.5939 8.2832 3.6973 O 0 0 0 0 0 0 -2.9000 0.9336 -2.6799 H 0 0 0 0 0 0 -2.3775 2.5621 -3.1038 H 0 0 0 0 0 0 -1.6351 1.1675 -3.8882 H 0 0 0 0 0 0 -0.1169 2.1005 -2.1332 H 0 0 0 0 0 0 -0.6352 0.4661 -1.6964 H 0 0 0 0 0 0 0.9306 1.0221 -0.1126 H 0 0 0 0 0 0 2.3565 1.7392 1.7582 H 0 0 0 0 0 0 1.5576 3.4633 3.3641 H 0 0 0 0 0 0 -0.6950 4.4700 3.0828 H 0 0 0 0 0 0 -1.0618 7.3455 0.3439 H 0 0 0 0 0 0 0.4539 6.7483 -1.9513 H 0 0 0 0 0 0 -1.0872 7.3996 -2.4715 H 0 0 0 0 0 0 -1.5153 9.8475 -3.2558 H 0 0 0 0 0 0 -0.8086 11.1297 -5.2534 H 0 0 0 0 0 0 1.6025 11.6003 -5.6493 H 0 0 0 0 0 0 3.3101 10.7844 -4.0343 H 0 0 0 0 0 0 2.6161 9.5019 -2.0294 H 0 0 0 0 0 0 -1.7175 9.4798 -1.1038 H 0 0 0 0 0 0 -5.4337 5.9177 2.7733 H 0 0 0 0 0 0 -5.4927 9.9209 -0.2262 H 0 0 0 0 0 0 -8.0776 9.6930 3.7080 H 0 0 0 0 0 0 -6.5125 10.2141 4.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 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 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 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 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 41 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 39 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00771641 > 13_R_12_30_15_14 > 15_R_17_13_10_16 > 21_R_29_20_23_22 > 29.9931 > 0.000103135 > 1 > 13_R_12_30_15_14 > 15_R_17_13_10_16 > 21_R_29_20_23_22 $$$$ ZINC00781033 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2015 3.2429 0.1892 C 0 0 0 0 0 0 1.1270 4.3162 0.1684 C 0 0 0 0 0 0 1.2993 5.4239 -0.6907 C 0 0 0 0 0 0 0.3060 6.4175 -0.7889 C 0 0 0 0 0 0 -0.8717 6.3384 -0.0164 C 0 0 0 0 0 0 -1.0196 5.2570 0.8737 C 0 0 0 0 0 0 -0.0496 4.2396 0.9613 C 0 0 0 0 0 0 -0.4559 2.8381 2.0318 S 0 0 0 0 0 0 -1.4412 3.2552 3.0401 O 0 0 0 0 0 0 0.7529 2.0975 2.4192 O 0 0 0 0 0 0 -1.2988 1.7785 0.9627 N 0 0 0 0 0 0 -2.2245 2.1239 0.0521 C 0 0 0 0 0 0 -3.2974 2.9707 0.3974 C 0 0 0 0 0 0 -4.2035 3.4120 -0.5840 C 0 0 0 0 0 0 -4.0634 2.9904 -1.9281 C 0 0 0 0 0 0 -3.0224 2.0983 -2.2542 C 0 0 0 0 0 0 -2.1077 1.6649 -1.2747 C 0 0 0 0 0 0 -4.8841 3.3985 -2.9552 O 0 0 0 0 0 0 -5.8507 4.4138 -2.6763 C 0 0 0 0 0 0 -6.5605 4.8086 -3.9732 C 0 0 0 0 0 0 -7.6606 5.3564 -3.9462 O 0 0 0 0 0 0 -5.9250 4.5274 -5.1162 N 0 0 0 0 0 0 -6.4428 4.8346 -6.4409 C 0 0 0 0 0 0 -1.9594 7.3212 -0.1667 C 0 0 0 0 0 0 -1.8374 8.7048 0.1196 C 0 0 0 0 0 0 -0.6478 9.2894 0.6189 C 0 0 0 0 0 0 -0.5940 10.6735 0.8768 C 0 0 0 0 0 0 -1.7217 11.4822 0.6370 C 0 0 0 0 0 0 -2.9140 10.9105 0.1485 C 0 0 0 0 0 0 -2.9772 9.5174 -0.1038 C 0 0 0 0 0 0 -4.1490 8.8810 -0.5802 C 0 0 0 0 0 0 -5.2906 9.5963 -0.7789 O 0 0 0 0 0 0 -4.1955 7.5546 -0.8264 N 0 0 0 0 0 0 -5.2829 10.3974 -0.2865 H 0 0 0 0 0 0 -3.1189 6.7895 -0.6240 N 0 0 0 0 0 0 1.7699 2.2590 0.0042 H 0 0 0 0 0 0 2.9577 3.4178 -0.5763 H 0 0 0 0 0 0 2.7068 3.2269 1.1555 H 0 0 0 0 0 0 2.1845 5.5040 -1.3056 H 0 0 0 0 0 0 0.4352 7.2357 -1.4835 H 0 0 0 0 0 0 -1.9223 5.1794 1.4619 H 0 0 0 0 0 0 -0.7478 0.9661 0.7436 H 0 0 0 0 0 0 -3.4227 3.3123 1.4147 H 0 0 0 0 0 0 -4.9863 4.0900 -0.2789 H 0 0 0 0 0 0 -2.9130 1.7598 -3.2736 H 0 0 0 0 0 0 -1.3024 1.0056 -1.5628 H 0 0 0 0 0 0 -6.5929 4.0533 -1.9627 H 0 0 0 0 0 0 -5.3743 5.3039 -2.2623 H 0 0 0 0 0 0 -5.0370 4.0550 -5.0236 H 0 0 0 0 0 0 -6.6024 5.9083 -6.5514 H 0 0 0 0 0 0 -5.7416 4.5098 -7.2093 H 0 0 0 0 0 0 -7.3954 4.3295 -6.6077 H 0 0 0 0 0 0 0.2229 8.6806 0.8137 H 0 0 0 0 0 0 0.3151 11.1188 1.2578 H 0 0 0 0 0 0 -1.6683 12.5452 0.8297 H 0 0 0 0 0 0 -3.7571 11.5548 -0.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 32 34 1 0 0 0 33 35 2 0 0 0 M END > ZINC00781033 > 18.3417 > 7.95516e-05 > 1 $$$$ ZINC00781033 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2015 3.2429 0.1892 C 0 0 0 0 0 0 1.1270 4.3162 0.1684 C 0 0 0 0 0 0 1.2993 5.4239 -0.6907 C 0 0 0 0 0 0 0.3060 6.4175 -0.7889 C 0 0 0 0 0 0 -0.8717 6.3384 -0.0164 C 0 0 0 0 0 0 -1.0196 5.2570 0.8737 C 0 0 0 0 0 0 -0.0496 4.2396 0.9613 C 0 0 0 0 0 0 -0.4559 2.8381 2.0318 S 0 0 0 0 0 0 -1.4412 3.2552 3.0401 O 0 0 0 0 0 0 0.7529 2.0975 2.4192 O 0 0 0 0 0 0 -1.2988 1.7785 0.9627 N 0 0 0 0 0 0 -2.2245 2.1239 0.0521 C 0 0 0 0 0 0 -3.2974 2.9707 0.3974 C 0 0 0 0 0 0 -4.2035 3.4120 -0.5840 C 0 0 0 0 0 0 -4.0634 2.9904 -1.9281 C 0 0 0 0 0 0 -3.0224 2.0983 -2.2542 C 0 0 0 0 0 0 -2.1077 1.6649 -1.2747 C 0 0 0 0 0 0 -4.8841 3.3985 -2.9552 O 0 0 0 0 0 0 -5.8507 4.4138 -2.6763 C 0 0 0 0 0 0 -6.5605 4.8086 -3.9732 C 0 0 0 0 0 0 -7.6606 5.3564 -3.9462 O 0 0 0 0 0 0 -5.9250 4.5274 -5.1162 N 0 0 0 0 0 0 -6.4428 4.8346 -6.4409 C 0 0 0 0 0 0 -1.9594 7.3212 -0.1667 C 0 0 0 0 0 0 -1.8374 8.7048 0.1196 C 0 0 0 0 0 0 -0.6478 9.2894 0.6189 C 0 0 0 0 0 0 -0.5940 10.6735 0.8768 C 0 0 0 0 0 0 -1.7217 11.4822 0.6370 C 0 0 0 0 0 0 -2.9140 10.9105 0.1485 C 0 0 0 0 0 0 -2.9772 9.5174 -0.1038 C 0 0 0 0 0 0 -4.1490 8.8810 -0.5802 C 0 0 0 0 0 0 -5.2906 9.5963 -0.7789 O 0 0 0 0 0 0 -4.1955 7.5546 -0.8264 N 0 0 0 0 0 0 -5.2829 10.3974 -0.2865 H 0 0 0 0 0 0 -3.1189 6.7895 -0.6240 N 0 0 0 0 0 0 1.7699 2.2590 0.0042 H 0 0 0 0 0 0 2.9577 3.4178 -0.5763 H 0 0 0 0 0 0 2.7068 3.2269 1.1555 H 0 0 0 0 0 0 2.1845 5.5040 -1.3056 H 0 0 0 0 0 0 0.4352 7.2357 -1.4835 H 0 0 0 0 0 0 -1.9223 5.1794 1.4619 H 0 0 0 0 0 0 -0.7478 0.9661 0.7436 H 0 0 0 0 0 0 -3.4227 3.3123 1.4147 H 0 0 0 0 0 0 -4.9863 4.0900 -0.2789 H 0 0 0 0 0 0 -2.9130 1.7598 -3.2736 H 0 0 0 0 0 0 -1.3024 1.0056 -1.5628 H 0 0 0 0 0 0 -6.5929 4.0533 -1.9627 H 0 0 0 0 0 0 -5.3743 5.3039 -2.2623 H 0 0 0 0 0 0 -5.0370 4.0550 -5.0236 H 0 0 0 0 0 0 -6.6024 5.9083 -6.5514 H 0 0 0 0 0 0 -5.7416 4.5098 -7.2093 H 0 0 0 0 0 0 -7.3954 4.3295 -6.6077 H 0 0 0 0 0 0 0.2229 8.6806 0.8137 H 0 0 0 0 0 0 0.3151 11.1188 1.2578 H 0 0 0 0 0 0 -1.6683 12.5452 0.8297 H 0 0 0 0 0 0 -3.7571 11.5548 -0.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 32 34 1 0 0 0 33 35 2 0 0 0 M END > ZINC00781033 > 18.3417 > 7.95516e-05 > 1 $$$$ ZINC00787129 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.0477 -1.0866 -0.6331 C 0 0 0 0 0 0 -3.8461 -0.2252 -0.2800 C 0 0 0 0 0 0 -2.9128 -0.7180 0.6567 C 0 0 0 0 0 0 -1.7751 0.0376 0.9986 C 0 0 0 0 0 0 -1.5378 1.3005 0.4147 C 0 0 0 0 0 0 -2.4670 1.7862 -0.5299 C 0 0 0 0 0 0 -3.6142 1.0429 -0.8746 C 0 0 0 0 0 0 -4.7596 1.7930 -2.0512 S 0 0 0 0 0 0 -4.1988 3.0661 -2.5261 O 0 0 0 0 0 0 -5.2181 0.7691 -2.9988 O 0 0 0 0 0 0 -6.1087 2.1879 -1.0684 N 0 0 2 0 0 0 -5.9840 3.2554 -0.0772 C 0 0 0 0 0 0 -0.3331 2.0780 0.7688 C 0 0 0 0 0 0 -0.3529 3.4013 1.2842 C 0 0 0 0 0 0 -1.5517 4.1078 1.5574 C 0 0 0 0 0 0 -1.5034 5.4203 2.0665 C 0 0 0 0 0 0 -0.2627 6.0353 2.3173 C 0 0 0 0 0 0 0.9359 5.3405 2.0615 C 0 0 0 0 0 0 0.8974 4.0203 1.5426 C 0 0 0 0 0 0 2.0688 3.2672 1.2708 C 0 0 0 0 0 0 2.0062 2.0015 0.7995 N 0 0 0 0 0 0 0.8298 1.4186 0.5555 N 0 0 0 0 0 0 3.2911 3.8049 1.4653 N 0 0 0 0 0 0 4.5598 3.3976 1.2686 C 0 0 0 0 0 0 4.9817 2.0931 1.6057 C 0 0 0 0 0 0 6.3200 1.7032 1.4092 C 0 0 0 0 0 0 7.2572 2.6189 0.8861 C 0 0 0 0 0 0 6.8386 3.9244 0.5532 C 0 0 0 0 0 0 5.4986 4.3114 0.7471 C 0 0 0 0 0 0 8.7095 2.2004 0.6790 C 0 0 0 0 0 0 9.6039 2.5008 1.8907 C 0 0 0 0 0 0 10.8207 2.3976 1.8052 O 0 0 0 0 0 0 9.0350 2.8681 3.0345 N 0 0 0 0 0 0 -4.9621 -1.4529 -1.6570 H 0 0 0 0 0 0 -5.1197 -1.9559 0.0211 H 0 0 0 0 0 0 -5.9795 -0.5310 -0.5423 H 0 0 0 0 0 0 -3.0558 -1.6868 1.1144 H 0 0 0 0 0 0 -1.0625 -0.3597 1.7086 H 0 0 0 0 0 0 -2.2946 2.7435 -1.0004 H 0 0 0 0 0 0 -6.5861 1.3499 -0.7452 H 0 0 0 0 0 0 -6.9496 3.4501 0.3895 H 0 0 0 0 0 0 -5.2675 2.9777 0.6961 H 0 0 0 0 0 0 -5.6418 4.1738 -0.5572 H 0 0 0 0 0 0 -2.5126 3.6489 1.3865 H 0 0 0 0 0 0 -2.4194 5.9575 2.2713 H 0 0 0 0 0 0 -0.2334 7.0408 2.7147 H 0 0 0 0 0 0 1.8719 5.8259 2.2834 H 0 0 0 0 0 0 3.2142 4.7993 1.5761 H 0 0 0 0 0 0 4.2789 1.3791 2.0109 H 0 0 0 0 0 0 6.6200 0.6964 1.6629 H 0 0 0 0 0 0 7.5443 4.6347 0.1464 H 0 0 0 0 0 0 5.2008 5.3146 0.4799 H 0 0 0 0 0 0 8.7603 1.1327 0.4627 H 0 0 0 0 0 0 9.1176 2.7112 -0.1939 H 0 0 0 0 0 0 8.0297 2.9554 3.0719 H 0 0 0 0 0 0 9.6233 3.0604 3.8283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00787129 > 9.94867 > 0.000142635 > 1 > 11_S_8_12_40 $$$$ ZINC00787131 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.8280 2.9394 0.7066 C 0 0 0 0 0 0 -6.5418 2.7877 -0.1120 C 0 0 0 0 0 0 -6.7419 1.8350 -1.2028 N 0 0 1 0 0 0 -5.4892 1.5946 -2.3520 S 0 0 0 0 0 0 -5.0095 2.9290 -2.7398 O 0 0 0 0 0 0 -6.0149 0.6601 -3.3556 O 0 0 0 0 0 0 -4.2142 0.7659 -1.3796 C 0 0 0 0 0 0 -3.0597 1.5107 -1.0642 C 0 0 0 0 0 0 -2.0315 0.9634 -0.2677 C 0 0 0 0 0 0 -2.1767 -0.3623 0.1945 C 0 0 0 0 0 0 -3.3212 -1.1195 -0.1203 C 0 0 0 0 0 0 -4.3537 -0.5654 -0.9066 C 0 0 0 0 0 0 -5.5617 -1.4275 -1.2352 C 0 0 0 0 0 0 -0.8216 1.7450 0.0579 C 0 0 0 0 0 0 -0.8310 3.0043 0.7148 C 0 0 0 0 0 0 -2.0186 3.6301 1.1718 C 0 0 0 0 0 0 -1.9606 4.8820 1.8148 C 0 0 0 0 0 0 -0.7202 5.5152 2.0171 C 0 0 0 0 0 0 0.4685 4.8991 1.5787 C 0 0 0 0 0 0 0.4195 3.6409 0.9243 C 0 0 0 0 0 0 1.5814 2.9675 0.4660 C 0 0 0 0 0 0 1.5113 1.7575 -0.1332 N 0 0 0 0 0 0 0.3345 1.1581 -0.3313 N 0 0 0 0 0 0 2.8003 3.5291 0.6060 N 0 0 0 0 0 0 4.0560 3.1950 0.2511 C 0 0 0 0 0 0 4.5459 1.8798 0.4036 C 0 0 0 0 0 0 5.8703 1.5657 0.0446 C 0 0 0 0 0 0 6.7266 2.5679 -0.4585 C 0 0 0 0 0 0 6.2404 3.8839 -0.6071 C 0 0 0 0 0 0 4.9141 4.1953 -0.2507 C 0 0 0 0 0 0 8.1642 2.2310 -0.8415 C 0 0 0 0 0 0 9.1603 2.4360 0.3092 C 0 0 0 0 0 0 10.3661 2.3902 0.1025 O 0 0 0 0 0 0 8.6919 2.6572 1.5334 N 0 0 0 0 0 0 -8.6510 3.2931 0.0839 H 0 0 0 0 0 0 -8.1300 1.9948 1.1598 H 0 0 0 0 0 0 -7.6917 3.6629 1.5110 H 0 0 0 0 0 0 -5.7222 2.4488 0.5225 H 0 0 0 0 0 0 -6.2480 3.7521 -0.5310 H 0 0 0 0 0 0 -7.1662 0.9504 -0.9351 H 0 0 0 0 0 0 -2.9600 2.5185 -1.4411 H 0 0 0 0 0 0 -1.3888 -0.8053 0.7883 H 0 0 0 0 0 0 -3.3934 -2.1357 0.2410 H 0 0 0 0 0 0 -5.5682 -1.6802 -2.2963 H 0 0 0 0 0 0 -5.5466 -2.3631 -0.6754 H 0 0 0 0 0 0 -6.4938 -0.9183 -0.9961 H 0 0 0 0 0 0 -2.9777 3.1547 1.0403 H 0 0 0 0 0 0 -2.8684 5.3580 2.1597 H 0 0 0 0 0 0 -0.6827 6.4732 2.5178 H 0 0 0 0 0 0 1.4068 5.3946 1.7661 H 0 0 0 0 0 0 2.7053 4.5024 0.8312 H 0 0 0 0 0 0 3.9058 1.0998 0.7907 H 0 0 0 0 0 0 6.2223 0.5503 0.1582 H 0 0 0 0 0 0 6.8833 4.6605 -0.9963 H 0 0 0 0 0 0 4.5631 5.2086 -0.3783 H 0 0 0 0 0 0 8.2255 1.1952 -1.1770 H 0 0 0 0 0 0 8.4727 2.8474 -1.6868 H 0 0 0 0 0 0 7.6926 2.7005 1.6715 H 0 0 0 0 0 0 9.3470 2.7869 2.2866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00787131 > 11.1566 > 6.36498e-05 > 1 > 3_S_4_2_40 $$$$ ZINC00787133 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.3071 -0.9760 -0.9999 C 0 0 0 0 0 0 -3.2784 0.0878 -0.6544 C 0 0 0 0 0 0 -2.1416 -0.2878 0.0927 C 0 0 0 0 0 0 -1.1650 0.6660 0.4374 C 0 0 0 0 0 0 -1.2951 2.0148 0.0431 C 0 0 0 0 0 0 -2.4209 2.3829 -0.7233 C 0 0 0 0 0 0 -3.4109 1.4402 -1.0654 C 0 0 0 0 0 0 -4.8471 2.0524 -1.9696 S 0 0 0 0 0 0 -4.6141 3.4503 -2.3611 O 0 0 0 0 0 0 -5.2575 1.0515 -2.9633 O 0 0 0 0 0 0 -6.0678 2.0691 -0.7575 N 0 0 2 0 0 0 -6.0076 3.0174 0.3577 C 0 0 0 0 0 0 -7.3782 3.6849 0.5260 C 0 0 0 0 0 0 -5.5471 2.3063 1.6391 C 0 0 0 0 0 0 -0.2701 3.0105 0.4138 C 0 0 0 0 0 0 -0.5364 4.2001 1.1426 C 0 0 0 0 0 0 -1.8244 4.5363 1.6319 C 0 0 0 0 0 0 -2.0233 5.7337 2.3464 C 0 0 0 0 0 0 -0.9406 6.5997 2.5884 C 0 0 0 0 0 0 0.3465 6.2719 2.1184 C 0 0 0 0 0 0 0.5555 5.0709 1.3920 C 0 0 0 0 0 0 1.8279 4.6823 0.8987 C 0 0 0 0 0 0 2.0064 3.5205 0.2304 N 0 0 0 0 0 0 0.9790 2.7005 -0.0053 N 0 0 0 0 0 0 2.9040 5.4773 1.0742 N 0 0 0 0 0 0 4.1984 5.4339 0.7042 C 0 0 0 0 0 0 4.9534 4.2435 0.7818 C 0 0 0 0 0 0 6.3109 4.2341 0.4089 C 0 0 0 0 0 0 6.9343 5.4201 -0.0331 C 0 0 0 0 0 0 6.1827 6.6118 -0.1067 C 0 0 0 0 0 0 4.8240 6.6183 0.2634 C 0 0 0 0 0 0 8.4069 5.4136 -0.4309 C 0 0 0 0 0 0 9.3490 5.7563 0.7323 C 0 0 0 0 0 0 10.5356 5.9761 0.5266 O 0 0 0 0 0 0 8.8564 5.8039 1.9660 N 0 0 0 0 0 0 -4.2759 -1.1990 -2.0672 H 0 0 0 0 0 0 -4.1147 -1.9053 -0.4632 H 0 0 0 0 0 0 -5.3152 -0.6525 -0.7444 H 0 0 0 0 0 0 -2.0070 -1.3135 0.4059 H 0 0 0 0 0 0 -0.2967 0.3619 1.0060 H 0 0 0 0 0 0 -2.5315 3.4080 -1.0466 H 0 0 0 0 0 0 -6.3819 1.1301 -0.5252 H 0 0 0 0 0 0 -5.2857 3.7991 0.1123 H 0 0 0 0 0 0 -8.1549 2.9577 0.7648 H 0 0 0 0 0 0 -7.3600 4.4271 1.3247 H 0 0 0 0 0 0 -7.6757 4.1990 -0.3892 H 0 0 0 0 0 0 -4.5597 1.8596 1.5224 H 0 0 0 0 0 0 -5.4858 3.0086 2.4713 H 0 0 0 0 0 0 -6.2390 1.5150 1.9299 H 0 0 0 0 0 0 -2.6646 3.8795 1.4704 H 0 0 0 0 0 0 -3.0072 5.9888 2.7155 H 0 0 0 0 0 0 -1.0993 7.5142 3.1437 H 0 0 0 0 0 0 1.1623 6.9411 2.3367 H 0 0 0 0 0 0 2.6099 6.3949 1.3549 H 0 0 0 0 0 0 4.4940 3.3261 1.1214 H 0 0 0 0 0 0 6.8681 3.3099 0.4646 H 0 0 0 0 0 0 6.6456 7.5265 -0.4487 H 0 0 0 0 0 0 4.2680 7.5415 0.1935 H 0 0 0 0 0 0 8.6800 4.4342 -0.8254 H 0 0 0 0 0 0 8.5719 6.1278 -1.2385 H 0 0 0 0 0 0 7.8715 5.6290 2.1037 H 0 0 0 0 0 0 9.4769 6.0246 2.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00787133 > 10.5306 > 8.04697e-05 > 1 > 11_S_8_12_42 $$$$ ZINC00787856 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -7.2531 2.6267 -10.4627 C 0 0 0 0 0 0 -6.6610 1.7232 -9.3830 C 0 0 0 0 0 0 -7.4158 0.9453 -8.8039 O 0 0 0 0 0 0 -5.3376 1.7979 -9.0971 N 0 0 0 0 0 0 -4.3562 2.6110 -9.8293 C 0 0 0 0 0 0 -3.2990 1.7050 -10.4908 C 0 0 0 0 0 0 -2.6051 0.7675 -9.4782 C 0 0 0 0 0 0 -3.6837 0.0154 -8.6579 C 0 0 0 0 0 0 -4.7205 0.9744 -8.0482 C 0 0 0 0 0 0 -1.6361 -0.1836 -10.2081 C 0 0 0 0 0 0 -0.7890 -1.0355 -9.2393 C 0 0 2 0 0 0 -1.3673 -1.9066 -8.9251 H 0 0 0 0 0 0 -0.4422 -0.2767 -7.9714 C 0 0 0 0 0 0 0.3990 -0.8663 -7.0026 C 0 0 0 0 0 0 0.7836 -0.1526 -5.8482 C 0 0 0 0 0 0 0.3093 1.1669 -5.6664 C 0 0 0 0 0 0 -0.5646 1.7426 -6.6091 C 0 0 0 0 0 0 -0.9579 1.0220 -7.7523 C 0 0 0 0 0 0 -1.8317 1.6173 -8.6312 O 0 0 0 0 0 0 1.7343 -0.7893 -4.8735 C 0 0 0 0 0 0 2.4905 -1.6854 -5.2453 O 0 0 0 0 0 0 1.6499 -0.3694 -3.6103 N 0 0 0 0 0 0 2.4777 -0.8220 -2.5037 C 0 0 0 0 0 0 2.6794 0.2868 -1.4767 C 0 0 0 0 0 0 3.9989 0.6518 -1.1309 C 0 0 0 0 0 0 4.2397 1.6929 -0.2149 C 0 0 0 0 0 0 3.1586 2.3829 0.3618 C 0 0 0 0 0 0 1.8389 2.0265 0.0291 C 0 0 0 0 0 0 1.5910 0.9767 -0.8785 C 0 0 0 0 0 0 0.3152 0.6570 -1.1525 N 0 0 0 0 0 0 0.3284 -2.5600 -10.8902 C 0 0 0 0 0 0 1.6789 -2.7790 -11.5801 C 0 0 1 0 0 0 2.4170 -3.1835 -10.8845 H 0 0 0 0 0 0 1.6228 -3.6412 -12.8486 C 0 0 0 0 0 0 2.1135 -2.7131 -13.9489 C 0 0 0 0 0 0 2.8870 -1.6499 -13.1814 C 0 0 0 0 0 0 2.1034 -1.4905 -12.0071 O 0 0 0 0 0 0 -6.8196 2.4025 -11.4369 H 0 0 0 0 0 0 -8.3302 2.4717 -10.5334 H 0 0 0 0 0 0 -7.0845 3.6766 -10.2239 H 0 0 0 0 0 0 -3.8739 3.2867 -9.1212 H 0 0 0 0 0 0 -4.8006 3.2562 -10.5856 H 0 0 0 0 0 0 -2.5593 2.3261 -10.9981 H 0 0 0 0 0 0 -3.7852 1.1137 -11.2684 H 0 0 0 0 0 0 -4.2070 -0.6937 -9.3013 H 0 0 0 0 0 0 -3.2413 -0.5755 -7.8562 H 0 0 0 0 0 0 -4.2388 1.6350 -7.3259 H 0 0 0 0 0 0 -5.4533 0.4032 -7.4753 H 0 0 0 0 0 0 -0.9730 0.4391 -10.8112 H 0 0 0 0 0 0 -2.1768 -0.8201 -10.9099 H 0 0 0 0 0 0 0.7714 -1.8734 -7.1287 H 0 0 0 0 0 0 0.6064 1.7506 -4.8057 H 0 0 0 0 0 0 -0.9398 2.7444 -6.4513 H 0 0 0 0 0 0 0.9764 0.3459 -3.3682 H 0 0 0 0 0 0 1.9965 -1.6717 -2.0188 H 0 0 0 0 0 0 3.4443 -1.1754 -2.8680 H 0 0 0 0 0 0 4.8405 0.1390 -1.5735 H 0 0 0 0 0 0 5.2536 1.9658 0.0420 H 0 0 0 0 0 0 3.3409 3.1850 1.0624 H 0 0 0 0 0 0 1.0230 2.5673 0.4867 H 0 0 0 0 0 0 0.1261 -0.3275 -1.2780 H 0 0 0 0 0 0 -0.3768 1.0968 -0.5599 H 0 0 0 0 0 0 -0.0208 -3.4819 -10.4222 H 0 0 0 0 0 0 -0.4136 -2.2719 -11.6364 H 0 0 0 0 0 0 2.2920 -4.4972 -12.7474 H 0 0 0 0 0 0 0.6264 -4.0284 -13.0658 H 0 0 0 0 0 0 2.7221 -3.2202 -14.6993 H 0 0 0 0 0 0 1.2654 -2.2544 -14.4597 H 0 0 0 0 0 0 3.8860 -2.0031 -12.9184 H 0 0 0 0 0 0 2.9856 -0.7156 -13.7355 H 0 0 0 0 0 0 0.4644 -1.4834 -9.8845 N 0 3 0 0 0 0 1.0962 -1.7872 -9.1570 H 0 0 0 0 0 0 0.9068 -0.6933 -10.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 71 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 31 71 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 M CHG 1 71 1 M END > ZINC00787856 > 11_R_71_13_10_12 > 32_R_37_31_34_33 > 20.0107 > 0.000111899 > 1 > 11_R_71_13_10_12 > 32_R_37_31_34_33 $$$$ ZINC00841069 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.9777 -2.6302 -0.5934 C 0 0 0 0 0 0 -3.5935 -2.0211 -0.5081 C 0 0 0 0 0 0 -2.5716 -2.6852 0.1996 C 0 0 0 0 0 0 -1.2825 -2.1227 0.2729 C 0 0 0 0 0 0 -1.0030 -0.8873 -0.3504 C 0 0 0 0 0 0 -2.0275 -0.2345 -1.0761 C 0 0 0 0 0 0 -3.3167 -0.7975 -1.1504 C 0 0 0 0 0 0 0.3785 -0.3062 -0.2625 C 0 0 0 0 0 0 1.3637 -1.0406 -0.2110 O 0 0 0 0 0 0 0.4074 1.0323 -0.1508 N 0 0 0 0 0 0 1.5221 1.8973 0.0053 C 0 0 0 0 0 0 2.8443 1.5399 -0.3584 C 0 0 0 0 0 0 3.9026 2.4501 -0.1703 C 0 0 0 0 0 0 3.6411 3.7218 0.3735 C 0 0 0 0 0 0 2.3313 4.0940 0.7243 C 0 0 0 0 0 0 1.2734 3.1840 0.5328 C 0 0 0 0 0 0 4.9811 4.8818 0.6291 S 0 0 0 0 0 0 6.2389 4.2567 0.1896 O 0 0 0 0 0 0 4.5806 6.2000 0.1219 O 0 0 0 0 0 0 5.0537 5.0194 2.3350 N 0 0 1 0 0 0 5.5805 3.9099 3.1410 C 0 0 2 0 0 0 5.4472 2.9831 2.5810 H 0 0 0 0 0 0 4.7554 3.7825 4.4417 C 0 0 0 0 0 0 3.2911 3.4955 4.2873 C 0 0 0 0 0 0 2.2912 4.3658 4.5553 C 0 0 0 0 0 0 1.0727 3.7528 4.3421 N 0 0 0 0 0 0 0.1921 4.2129 4.5238 H 0 0 0 0 0 0 1.2246 2.4442 3.9350 C 0 0 0 0 0 0 2.6396 2.2562 3.8693 C 0 0 0 0 0 0 3.0973 0.9849 3.4495 C 0 0 0 0 0 0 2.1936 -0.0475 3.1233 C 0 0 0 0 0 0 0.8046 0.1652 3.2186 C 0 0 0 0 0 0 0.3136 1.4198 3.6228 C 0 0 0 0 0 0 7.0902 4.0338 3.4205 C 0 0 0 0 0 0 7.5145 3.9974 4.5737 O 0 0 0 0 0 0 7.8934 4.1494 2.3544 N 0 0 0 0 0 0 9.1822 3.5719 2.4992 O 0 0 0 0 0 0 -5.2038 -3.2097 0.3021 H 0 0 0 0 0 0 -5.7396 -1.8567 -0.6940 H 0 0 0 0 0 0 -5.0439 -3.2925 -1.4569 H 0 0 0 0 0 0 -2.7685 -3.6310 0.6842 H 0 0 0 0 0 0 -0.5014 -2.6420 0.8113 H 0 0 0 0 0 0 -1.8322 0.6928 -1.5949 H 0 0 0 0 0 0 -4.0901 -0.2911 -1.7103 H 0 0 0 0 0 0 -0.5024 1.4569 -0.0830 H 0 0 0 0 0 0 3.0708 0.5727 -0.7825 H 0 0 0 0 0 0 4.9105 2.1740 -0.4423 H 0 0 0 0 0 0 2.1506 5.0708 1.1486 H 0 0 0 0 0 0 0.2750 3.4774 0.8216 H 0 0 0 0 0 0 5.4427 5.9194 2.6114 H 0 0 0 0 0 0 5.1628 2.9785 5.0572 H 0 0 0 0 0 0 4.8697 4.6898 5.0369 H 0 0 0 0 0 0 2.4452 5.3777 4.9032 H 0 0 0 0 0 0 4.1591 0.8013 3.3825 H 0 0 0 0 0 0 2.5678 -1.0077 2.7969 H 0 0 0 0 0 0 0.1196 -0.6327 2.9709 H 0 0 0 0 0 0 -0.7503 1.5892 3.6917 H 0 0 0 0 0 0 7.5390 4.0243 1.4067 H 0 0 0 0 0 0 9.6698 3.9060 1.7617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC00841069 > 21_R_20_34_23_22 > -14.66 > 0.000103757 > 1 > 20_R_17_21_50 > 21_R_20_34_23_22 $$$$ ZINC00842699 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.2759 5.9840 0.5841 C 0 0 0 0 0 0 -0.5889 4.6107 0.4892 C 0 0 0 0 0 0 -1.1612 3.5706 1.4709 C 0 0 0 0 0 0 -1.8780 3.9814 2.3824 O 0 0 0 0 0 0 -0.9055 2.2385 1.3246 N 0 0 0 0 0 0 -1.5533 1.2851 2.2437 C 0 0 0 0 0 0 -0.7440 1.1200 3.5427 C 0 0 0 0 0 0 -1.3814 0.1125 4.4791 C 0 0 0 0 0 0 -2.4892 0.4919 5.2677 C 0 0 0 0 0 0 -3.0925 -0.4420 6.1336 C 0 0 0 0 0 0 -2.5864 -1.7536 6.2048 C 0 0 0 0 0 0 -1.4779 -2.1384 5.4262 C 0 0 0 0 0 0 -0.8762 -1.2036 4.5597 C 0 0 0 0 0 0 -3.3454 -2.9280 7.3233 S 0 0 0 0 0 0 -4.7409 -3.1512 6.9260 O 0 0 0 0 0 0 -2.4199 -4.0502 7.5266 O 0 0 0 0 0 0 -3.3862 -2.0807 8.7959 N 0 0 0 0 0 0 0.0004 1.5731 0.3526 C 0 0 1 0 0 0 0.1838 0.5427 0.6606 H 0 0 0 0 0 0 -0.4982 1.5609 -1.0960 C 0 0 0 0 0 0 0.6825 2.1428 -1.8607 C 0 0 0 0 0 0 0.6487 2.2761 -3.0825 O 0 0 0 0 0 0 1.6978 2.4698 -1.0405 N 0 0 0 0 0 0 1.3950 2.1829 0.2370 C 0 0 0 0 0 0 2.0944 2.3848 1.2292 O 0 0 0 0 0 0 2.9302 3.0619 -1.4673 C 0 0 0 0 0 0 2.9338 4.1531 -2.3683 C 0 0 0 0 0 0 4.1448 4.7363 -2.7876 C 0 0 0 0 0 0 5.3833 4.2415 -2.3121 C 0 0 0 0 0 0 5.3781 3.1576 -1.4141 C 0 0 0 0 0 0 4.1698 2.5708 -0.9943 C 0 0 0 0 0 0 6.6126 4.7506 -2.6687 O 0 0 0 0 0 0 6.6476 5.8406 -3.5780 C 0 0 0 0 0 0 -0.8629 6.6790 -0.1469 H 0 0 0 0 0 0 -2.3482 5.9051 0.4004 H 0 0 0 0 0 0 -1.1407 6.4265 1.5722 H 0 0 0 0 0 0 0.4735 4.7452 0.6925 H 0 0 0 0 0 0 -0.6940 4.2611 -0.5342 H 0 0 0 0 0 0 -2.5699 1.6072 2.4811 H 0 0 0 0 0 0 -1.6862 0.3143 1.7644 H 0 0 0 0 0 0 0.2787 0.8128 3.3192 H 0 0 0 0 0 0 -0.6649 2.0762 4.0629 H 0 0 0 0 0 0 -2.8798 1.4986 5.2083 H 0 0 0 0 0 0 -3.9418 -0.1661 6.7420 H 0 0 0 0 0 0 -1.0981 -3.1475 5.4974 H 0 0 0 0 0 0 -0.0275 -1.5023 3.9613 H 0 0 0 0 0 0 -4.0145 -2.5745 9.4256 H 0 0 0 0 0 0 -2.4442 -2.0521 9.1788 H 0 0 0 0 0 0 -0.7083 0.5499 -1.4456 H 0 0 0 0 0 0 -1.3885 2.1695 -1.2533 H 0 0 0 0 0 0 2.0071 4.5548 -2.7530 H 0 0 0 0 0 0 4.0952 5.5638 -3.4781 H 0 0 0 0 0 0 6.3165 2.7730 -1.0425 H 0 0 0 0 0 0 4.2109 1.7419 -0.3022 H 0 0 0 0 0 0 6.2056 5.5727 -4.5386 H 0 0 0 0 0 0 6.1338 6.7137 -3.1735 H 0 0 0 0 0 0 7.6842 6.1238 -3.7601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00842699 > 18_S_5_24_20_19 > 0.416238 > 7.42426e-05 > 1 > 18_S_5_24_20_19 $$$$ ZINC00842700 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.7686 0.4893 -0.2501 C 0 0 0 0 0 0 1.6404 1.4727 0.1069 C 0 0 0 0 0 0 0.2465 0.8179 0.1439 C 0 0 0 0 0 0 0.1943 -0.4111 0.1634 O 0 0 0 0 0 0 -0.8925 1.5688 0.1308 N 0 0 0 0 0 0 -2.1960 0.8821 0.0765 C 0 0 0 0 0 0 -2.6802 0.4856 1.4829 C 0 0 0 0 0 0 -4.0389 -0.1855 1.4422 C 0 0 0 0 0 0 -5.2035 0.5449 1.7646 C 0 0 0 0 0 0 -6.4644 -0.0827 1.7166 C 0 0 0 0 0 0 -6.5561 -1.4364 1.3421 C 0 0 0 0 0 0 -5.3992 -2.1731 1.0227 C 0 0 0 0 0 0 -4.1388 -1.5445 1.0725 C 0 0 0 0 0 0 -8.1649 -2.2205 1.3007 S 0 0 0 0 0 0 -9.0703 -1.4352 0.4527 O 0 0 0 0 0 0 -7.9858 -3.6641 1.0985 O 0 0 0 0 0 0 -8.7124 -2.0352 2.8984 N 0 0 0 0 0 0 -1.0253 3.0471 0.2022 C 0 0 2 0 0 0 -2.0565 3.3168 0.4343 H 0 0 0 0 0 0 -0.6046 3.7987 -1.0648 C 0 0 0 0 0 0 0.3837 4.8263 -0.5313 C 0 0 0 0 0 0 0.9262 5.6379 -1.2785 O 0 0 0 0 0 0 0.5560 4.7115 0.7983 N 0 0 0 0 0 0 -0.2057 3.7236 1.2981 C 0 0 0 0 0 0 -0.2631 3.3505 2.4695 O 0 0 0 0 0 0 1.4494 5.5169 1.5759 C 0 0 0 0 0 0 1.0289 6.0874 2.8008 C 0 0 0 0 0 0 1.9098 6.8729 3.5688 C 0 0 0 0 0 0 3.2343 7.1079 3.1271 C 0 0 0 0 0 0 3.6506 6.5413 1.9078 C 0 0 0 0 0 0 2.7738 5.7540 1.1384 C 0 0 0 0 0 0 4.1607 7.8618 3.8135 O 0 0 0 0 0 0 3.7705 8.4381 5.0511 C 0 0 0 0 0 0 2.8512 -0.3049 0.4935 H 0 0 0 0 0 0 2.5939 0.0193 -1.2188 H 0 0 0 0 0 0 3.7310 0.9988 -0.2956 H 0 0 0 0 0 0 1.6608 2.2753 -0.6252 H 0 0 0 0 0 0 1.8582 1.9021 1.0847 H 0 0 0 0 0 0 -2.9444 1.5095 -0.4094 H 0 0 0 0 0 0 -2.1389 -0.0055 -0.5577 H 0 0 0 0 0 0 -1.9685 -0.1985 1.9488 H 0 0 0 0 0 0 -2.7261 1.3611 2.1321 H 0 0 0 0 0 0 -5.1371 1.5851 2.0495 H 0 0 0 0 0 0 -7.3661 0.4605 1.9606 H 0 0 0 0 0 0 -5.4840 -3.2123 0.7393 H 0 0 0 0 0 0 -3.2491 -2.1067 0.8236 H 0 0 0 0 0 0 -8.2015 -2.6852 3.4913 H 0 0 0 0 0 0 -9.7079 -2.2445 2.9147 H 0 0 0 0 0 0 -0.1246 3.1617 -1.8076 H 0 0 0 0 0 0 -1.4478 4.3016 -1.5385 H 0 0 0 0 0 0 0.0261 5.9258 3.1696 H 0 0 0 0 0 0 1.5432 7.2833 4.4968 H 0 0 0 0 0 0 4.6581 6.7152 1.5592 H 0 0 0 0 0 0 3.1339 5.3388 0.2079 H 0 0 0 0 0 0 2.9418 9.1357 4.9221 H 0 0 0 0 0 0 3.4906 7.6729 5.7764 H 0 0 0 0 0 0 4.6087 8.9961 5.4680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00842700 > 18_R_5_24_20_19 > 0.448614 > 0.000131722 > 1 > 18_R_5_24_20_19 $$$$ ZINC00852447 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.6347 -2.1440 11.0443 C 0 0 0 0 0 0 -2.0068 -1.3805 9.8769 C 0 0 0 0 0 0 -3.0516 -0.8977 9.0454 O 0 0 0 0 0 0 -2.7114 -0.1730 7.9238 C 0 0 0 0 0 0 -3.7700 0.2935 7.1216 C 0 0 0 0 0 0 -3.5202 1.0435 5.9571 C 0 0 0 0 0 0 -2.1937 1.3436 5.5684 C 0 0 0 0 0 0 -1.1284 0.8736 6.3713 C 0 0 0 0 0 0 -1.3822 0.1248 7.5363 C 0 0 0 0 0 0 -1.9317 2.1061 4.3856 N 0 0 0 0 0 0 -1.0888 3.1519 4.3232 C 0 0 0 0 0 0 -0.4603 3.6493 5.2577 O 0 0 0 0 0 0 -1.0246 3.7449 2.9221 C 0 0 0 0 0 0 -1.9743 2.8394 2.1219 C 0 0 2 0 0 0 -2.8416 3.4244 1.8147 H 0 0 0 0 0 0 -2.4815 1.8615 3.1848 C 0 0 0 0 0 0 -3.3084 0.9900 2.9080 O 0 0 0 0 0 0 -1.3597 2.1587 0.9531 N 0 0 0 0 0 0 -2.0195 2.4500 -0.3295 C 0 0 0 0 0 0 -3.2259 1.5233 -0.5675 C 0 0 0 0 0 0 -3.9029 1.8146 -1.8918 C 0 0 0 0 0 0 -4.9922 2.7113 -1.9478 C 0 0 0 0 0 0 -5.6144 2.9889 -3.1815 C 0 0 0 0 0 0 -5.1419 2.3720 -4.3551 C 0 0 0 0 0 0 -4.0592 1.4728 -4.3073 C 0 0 0 0 0 0 -3.4381 1.1957 -3.0729 C 0 0 0 0 0 0 -5.9518 2.7217 -5.9130 S 0 0 0 0 0 0 -5.8890 4.1634 -6.1833 O 0 0 0 0 0 0 -5.5083 1.7362 -6.9074 O 0 0 0 0 0 0 -7.5785 2.3575 -5.5834 N 0 0 0 0 0 0 -0.3094 1.3032 1.0649 C 0 0 0 0 0 0 0.2508 1.0969 2.1387 O 0 0 0 0 0 0 0.2147 0.5699 -0.1693 C 0 0 0 0 0 0 -3.2896 -1.4952 11.6262 H 0 0 0 0 0 0 -3.2288 -2.9844 10.6849 H 0 0 0 0 0 0 -1.8681 -2.5353 11.7129 H 0 0 0 0 0 0 -1.3493 -2.0457 9.3149 H 0 0 0 0 0 0 -1.4103 -0.5509 10.2597 H 0 0 0 0 0 0 -4.7878 0.0702 7.4054 H 0 0 0 0 0 0 -4.3595 1.3811 5.3665 H 0 0 0 0 0 0 -0.1033 1.0842 6.1002 H 0 0 0 0 0 0 -0.5356 -0.2090 8.1154 H 0 0 0 0 0 0 0.0039 3.7309 2.5615 H 0 0 0 0 0 0 -1.3680 4.7790 2.9416 H 0 0 0 0 0 0 -2.3490 3.4900 -0.3473 H 0 0 0 0 0 0 -1.3233 2.3787 -1.1655 H 0 0 0 0 0 0 -2.9202 0.4764 -0.5491 H 0 0 0 0 0 0 -3.9560 1.6324 0.2361 H 0 0 0 0 0 0 -5.3554 3.1891 -1.0491 H 0 0 0 0 0 0 -6.4491 3.6725 -3.2420 H 0 0 0 0 0 0 -3.7110 1.0039 -5.2165 H 0 0 0 0 0 0 -2.6050 0.5080 -3.0383 H 0 0 0 0 0 0 -8.1461 2.7531 -6.3294 H 0 0 0 0 0 0 -7.6834 1.3460 -5.5532 H 0 0 0 0 0 0 0.9610 -0.1690 0.1241 H 0 0 0 0 0 0 0.6917 1.2664 -0.8582 H 0 0 0 0 0 0 -0.5845 0.0417 -0.6874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00852447 > 14_R_18_16_13_15 > -11.2207 > 5.77544e-05 > 1 > 14_R_18_16_13_15 $$$$ ZINC00852448 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 14.0286 6.5631 4.3168 C 0 0 0 0 0 0 13.0853 6.4014 3.1235 C 0 0 0 0 0 0 12.3396 5.2064 3.3023 O 0 0 0 0 0 0 11.4193 4.8603 2.3368 C 0 0 0 0 0 0 10.6957 3.6706 2.5439 C 0 0 0 0 0 0 9.7354 3.2353 1.6115 C 0 0 0 0 0 0 9.4775 3.9892 0.4428 C 0 0 0 0 0 0 10.2013 5.1864 0.2340 C 0 0 0 0 0 0 11.1622 5.6180 1.1683 C 0 0 0 0 0 0 8.5028 3.5528 -0.5103 N 0 0 0 0 0 0 8.7061 3.4966 -1.8383 C 0 0 0 0 0 0 9.7517 3.7517 -2.4360 O 0 0 0 0 0 0 7.4734 2.9968 -2.5796 C 0 0 0 0 0 0 6.4559 2.7814 -1.4481 C 0 0 1 0 0 0 6.2501 1.7144 -1.3589 H 0 0 0 0 0 0 7.2561 3.1609 -0.1995 C 0 0 0 0 0 0 6.7608 3.0768 0.9261 O 0 0 0 0 0 0 5.1917 3.5499 -1.5837 N 0 0 0 0 0 0 3.9798 2.7160 -1.6145 C 0 0 0 0 0 0 3.4907 2.3763 -0.1946 C 0 0 0 0 0 0 2.2353 1.5273 -0.2228 C 0 0 0 0 0 0 0.9675 2.1450 -0.2952 C 0 0 0 0 0 0 -0.2014 1.3581 -0.3248 C 0 0 0 0 0 0 -0.0968 -0.0455 -0.2785 C 0 0 0 0 0 0 1.1635 -0.6689 -0.2119 C 0 0 0 0 0 0 2.3316 0.1191 -0.1824 C 0 0 0 0 0 0 -1.5718 -1.0590 -0.3363 S 0 0 0 0 0 0 -1.6323 -1.9076 0.8599 O 0 0 0 0 0 0 -2.7064 -0.2171 -0.7373 O 0 0 0 0 0 0 -1.2692 -2.0921 -1.6512 N 0 0 0 0 0 0 5.1545 4.9078 -1.6303 C 0 0 0 0 0 0 6.1781 5.5870 -1.6463 O 0 0 0 0 0 0 3.8112 5.6353 -1.6731 C 0 0 0 0 0 0 13.4685 6.6223 5.2502 H 0 0 0 0 0 0 14.7125 5.7173 4.3895 H 0 0 0 0 0 0 14.6246 7.4708 4.2238 H 0 0 0 0 0 0 13.6659 6.3536 2.2008 H 0 0 0 0 0 0 12.4173 7.2621 3.0647 H 0 0 0 0 0 0 10.8809 3.0860 3.4329 H 0 0 0 0 0 0 9.1988 2.3185 1.8081 H 0 0 0 0 0 0 10.0260 5.7864 -0.6480 H 0 0 0 0 0 0 11.6886 6.5367 0.9622 H 0 0 0 0 0 0 7.7058 2.0684 -3.1006 H 0 0 0 0 0 0 7.1606 3.7361 -3.3168 H 0 0 0 0 0 0 4.1806 1.7938 -2.1616 H 0 0 0 0 0 0 3.1787 3.1915 -2.1810 H 0 0 0 0 0 0 3.2903 3.2850 0.3744 H 0 0 0 0 0 0 4.2660 1.8454 0.3601 H 0 0 0 0 0 0 0.8852 3.2222 -0.3259 H 0 0 0 0 0 0 -1.1761 1.8216 -0.3783 H 0 0 0 0 0 0 1.2194 -1.7475 -0.1788 H 0 0 0 0 0 0 3.2973 -0.3625 -0.1249 H 0 0 0 0 0 0 -1.9245 -2.8686 -1.5955 H 0 0 0 0 0 0 -1.4092 -1.5676 -2.5114 H 0 0 0 0 0 0 3.1586 5.3136 -0.8626 H 0 0 0 0 0 0 3.9645 6.7094 -1.5647 H 0 0 0 0 0 0 3.3113 5.4669 -2.6265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00852448 > 14_S_18_16_13_15 > -10.877 > 8.25879e-05 > 1 > 14_S_18_16_13_15 $$$$ ZINC00883537 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 11.3133 0.5032 1.9441 C 0 0 0 0 0 0 9.8861 1.0321 1.9803 C 0 0 0 0 0 0 9.5642 1.8330 2.8539 O 0 0 0 0 0 0 9.0701 0.5843 1.0112 N 0 0 0 0 0 0 7.6992 0.8874 0.7951 C 0 0 0 0 0 0 7.1943 0.7315 -0.5125 C 0 0 0 0 0 0 5.8418 1.0014 -0.7929 C 0 0 0 0 0 0 4.9676 1.4201 0.2359 C 0 0 0 0 0 0 5.4661 1.5494 1.5512 C 0 0 0 0 0 0 6.8202 1.2856 1.8295 C 0 0 0 0 0 0 3.6032 1.7324 -0.0623 N 0 0 0 0 0 0 3.2138 3.1681 -0.1093 C 0 0 2 0 0 0 2.2170 3.2879 -0.5275 H 0 0 0 0 0 0 4.0959 3.9961 -1.0260 C 0 0 0 0 0 0 3.7767 4.3983 -2.2999 C 0 0 0 0 0 0 4.8008 5.1647 -2.9285 C 0 0 0 0 0 0 5.9003 5.3369 -2.1313 C 0 0 0 0 0 0 5.7055 4.5506 -0.5925 S 0 0 0 0 0 0 3.0238 3.7521 1.3042 C 0 0 0 0 0 0 2.5368 3.0500 2.1889 O 0 0 0 0 0 0 3.3578 5.0313 1.5118 N 0 0 0 0 0 0 3.3101 5.7252 2.7915 C 0 0 0 0 0 0 3.3663 7.2378 2.5673 C 0 0 0 0 0 0 4.8562 7.5733 2.4194 C 0 0 0 0 0 0 5.6276 6.4275 3.0931 C 0 0 0 0 0 0 4.5737 5.4411 3.6108 C 0 0 0 0 0 0 2.7640 0.7265 -0.4341 C 0 0 0 0 0 0 3.1298 -0.4412 -0.5955 O 0 0 0 0 0 0 1.3101 1.0437 -0.6420 C 0 0 0 0 0 0 0.4422 1.1773 0.4694 C 0 0 0 0 0 0 -0.8718 1.4727 0.3215 N 0 0 0 0 0 0 -1.3164 1.6173 -0.9478 C 0 0 0 0 0 0 -0.4546 1.4820 -2.0595 C 0 0 0 0 0 0 0.8617 1.2038 -1.9145 N 0 0 0 0 0 0 11.8128 0.8108 1.0257 H 0 0 0 0 0 0 11.8831 0.8942 2.7877 H 0 0 0 0 0 0 11.3211 -0.5849 2.0055 H 0 0 0 0 0 0 9.5001 -0.0041 0.3167 H 0 0 0 0 0 0 7.8406 0.4155 -1.3178 H 0 0 0 0 0 0 5.4769 0.8922 -1.8042 H 0 0 0 0 0 0 4.8187 1.8461 2.3633 H 0 0 0 0 0 0 7.1639 1.3868 2.8484 H 0 0 0 0 0 0 2.8475 4.1691 -2.8031 H 0 0 0 0 0 0 4.6966 5.5533 -3.9319 H 0 0 0 0 0 0 6.8176 5.8645 -2.3535 H 0 0 0 0 0 0 3.7705 5.5218 0.7311 H 0 0 0 0 0 0 2.4059 5.4382 3.3333 H 0 0 0 0 0 0 2.7691 7.5724 1.7179 H 0 0 0 0 0 0 2.9729 7.7415 3.4519 H 0 0 0 0 0 0 5.0927 8.5411 2.8634 H 0 0 0 0 0 0 5.1270 7.6265 1.3639 H 0 0 0 0 0 0 6.2688 6.7832 3.9006 H 0 0 0 0 0 0 6.2718 5.9349 2.3630 H 0 0 0 0 0 0 4.3706 5.6508 4.6620 H 0 0 0 0 0 0 4.9041 4.4026 3.5532 H 0 0 0 0 0 0 0.8024 1.0517 1.4806 H 0 0 0 0 0 0 -2.3641 1.8443 -1.0793 H 0 0 0 0 0 0 -0.8239 1.6024 -3.0673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 M END > ZINC00883537 > 12_S_11_14_19_13 > 60.1924 > 5.40442e-05 > 1 > 12_S_11_14_19_13 $$$$ ZINC00902540 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.8295 -2.1516 -0.3116 C 0 0 0 0 0 0 -4.4304 -1.5580 -0.3200 C 0 0 0 0 0 0 -3.5105 -1.9708 0.6674 C 0 0 0 0 0 0 -2.2064 -1.4406 0.6952 C 0 0 0 0 0 0 -1.7917 -0.4840 -0.2556 C 0 0 0 0 0 0 -2.7098 -0.0790 -1.2473 C 0 0 0 0 0 0 -4.0184 -0.6016 -1.2840 C 0 0 0 0 0 0 -5.1120 -0.0159 -2.5940 S 0 0 0 0 0 0 -6.4453 0.2727 -2.0507 O 0 0 0 0 0 0 -4.3947 0.9858 -3.3937 O 0 0 0 0 0 0 -5.2714 -1.3765 -3.5994 N 0 0 0 0 0 0 -0.4224 0.0633 -0.2236 C 0 0 0 0 0 0 -0.1163 1.4376 -0.0450 C 0 0 0 0 0 0 -1.1088 2.4287 0.1591 C 0 0 0 0 0 0 -0.7405 3.7773 0.3313 C 0 0 0 0 0 0 0.6175 4.1469 0.3097 C 0 0 0 0 0 0 1.6142 3.1699 0.1153 C 0 0 0 0 0 0 1.2521 1.8098 -0.0649 C 0 0 0 0 0 0 2.2065 0.7785 -0.2614 C 0 0 0 0 0 0 1.8370 -0.5141 -0.4111 N 0 0 0 0 0 0 0.5484 -0.8652 -0.3900 N 0 0 0 0 0 0 3.5237 1.0636 -0.3221 N 0 0 0 0 0 0 4.6480 0.3487 -0.5153 C 0 0 0 0 0 0 4.8580 -0.8879 0.1300 C 0 0 0 0 0 0 6.0516 -1.6065 -0.0722 C 0 0 0 0 0 0 7.0617 -1.0930 -0.9222 C 0 0 0 0 0 0 6.8484 0.1469 -1.5558 C 0 0 0 0 0 0 5.6548 0.8656 -1.3542 C 0 0 0 0 0 0 8.2573 -1.7266 -1.1785 O 0 0 0 0 0 0 8.4968 -2.9877 -0.5526 C 0 0 0 0 0 0 9.8687 -3.5212 -0.9736 C 0 0 0 0 0 0 10.2972 -4.5722 -0.5030 O 0 0 0 0 0 0 10.5571 -2.7962 -1.8622 N 0 0 0 0 0 0 11.8717 -3.1544 -2.3735 C 0 0 0 0 0 0 -6.0940 -2.5504 -1.2906 H 0 0 0 0 0 0 -5.9119 -2.9675 0.4066 H 0 0 0 0 0 0 -6.5639 -1.3934 -0.0379 H 0 0 0 0 0 0 -3.7974 -2.7011 1.4107 H 0 0 0 0 0 0 -1.5086 -1.7733 1.4514 H 0 0 0 0 0 0 -2.4022 0.6419 -1.9907 H 0 0 0 0 0 0 -4.3996 -1.5106 -4.1066 H 0 0 0 0 0 0 -6.0383 -1.2039 -4.2452 H 0 0 0 0 0 0 -2.1551 2.1637 0.1934 H 0 0 0 0 0 0 -1.5006 4.5310 0.4866 H 0 0 0 0 0 0 0.8926 5.1833 0.4508 H 0 0 0 0 0 0 2.6473 3.4759 0.1254 H 0 0 0 0 0 0 3.6605 2.0508 -0.4420 H 0 0 0 0 0 0 4.1010 -1.2970 0.7835 H 0 0 0 0 0 0 6.1611 -2.5503 0.4388 H 0 0 0 0 0 0 7.6092 0.5509 -2.2066 H 0 0 0 0 0 0 5.5207 1.8105 -1.8592 H 0 0 0 0 0 0 8.4819 -2.8885 0.5338 H 0 0 0 0 0 0 7.7387 -3.7152 -0.8460 H 0 0 0 0 0 0 10.1118 -1.9472 -2.1820 H 0 0 0 0 0 0 12.2214 -2.4058 -3.0843 H 0 0 0 0 0 0 12.5959 -3.2215 -1.5601 H 0 0 0 0 0 0 11.8377 -4.1203 -2.8799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00902540 > 10.1404 > 9.08233e-05 > 1 $$$$ ZINC00902542 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.4212 -0.9446 -0.0126 C 0 0 0 0 0 0 -4.1679 -0.1087 0.1899 C 0 0 0 0 0 0 -3.3086 -0.4276 1.2629 C 0 0 0 0 0 0 -2.1270 0.3075 1.4761 C 0 0 0 0 0 0 -1.7710 1.3759 0.6252 C 0 0 0 0 0 0 -2.6265 1.6858 -0.4535 C 0 0 0 0 0 0 -3.8165 0.9625 -0.6729 C 0 0 0 0 0 0 -4.8587 1.4884 -2.0499 S 0 0 0 0 0 0 -4.1831 2.5700 -2.7810 O 0 0 0 0 0 0 -5.3648 0.3026 -2.7531 O 0 0 0 0 0 0 -6.2044 2.1980 -1.2580 N 0 0 2 0 0 0 -6.0286 3.4593 -0.5397 C 0 0 0 0 0 0 -0.5213 2.1305 0.8486 C 0 0 0 0 0 0 -0.4539 3.5368 1.0370 C 0 0 0 0 0 0 -1.6015 4.3689 1.0744 C 0 0 0 0 0 0 -1.4666 5.7582 1.2635 C 0 0 0 0 0 0 -0.1903 6.3282 1.4271 C 0 0 0 0 0 0 0.9574 5.5115 1.4034 C 0 0 0 0 0 0 0.8318 4.1118 1.2071 C 0 0 0 0 0 0 1.9483 3.2368 1.1804 C 0 0 0 0 0 0 1.8023 1.9025 1.0174 N 0 0 0 0 0 0 0.5924 1.3609 0.8563 N 0 0 0 0 0 0 3.2024 3.7181 1.3049 N 0 0 0 0 0 0 4.4356 3.1779 1.3057 C 0 0 0 0 0 0 4.7257 1.9999 2.0251 C 0 0 0 0 0 0 6.0284 1.4661 2.0278 C 0 0 0 0 0 0 7.0680 2.1098 1.3125 C 0 0 0 0 0 0 6.7721 3.2905 0.6035 C 0 0 0 0 0 0 5.4695 3.8245 0.6004 C 0 0 0 0 0 0 8.3682 1.6589 1.2586 O 0 0 0 0 0 0 8.6954 0.4674 1.9751 C 0 0 0 0 0 0 10.1792 0.1496 1.7768 C 0 0 0 0 0 0 10.7089 -0.7953 2.3484 O 0 0 0 0 0 0 10.8703 0.9368 0.9609 N 0 0 0 0 0 0 -5.3303 -1.5490 -0.9161 H 0 0 0 0 0 0 -5.5838 -1.6262 0.8228 H 0 0 0 0 0 0 -6.3086 -0.3205 -0.1029 H 0 0 0 0 0 0 -3.5430 -1.2475 1.9271 H 0 0 0 0 0 0 -1.4724 0.0424 2.2953 H 0 0 0 0 0 0 -2.3633 2.4896 -1.1259 H 0 0 0 0 0 0 -6.7570 1.4959 -0.7718 H 0 0 0 0 0 0 -5.3629 3.3243 0.3130 H 0 0 0 0 0 0 -5.5985 4.2112 -1.2034 H 0 0 0 0 0 0 -6.9909 3.8257 -0.1819 H 0 0 0 0 0 0 -2.5895 3.9499 0.9669 H 0 0 0 0 0 0 -2.3435 6.3906 1.2895 H 0 0 0 0 0 0 -0.0948 7.3946 1.5797 H 0 0 0 0 0 0 1.9212 5.9689 1.5551 H 0 0 0 0 0 0 3.2092 4.7118 1.1639 H 0 0 0 0 0 0 3.9475 1.4934 2.5777 H 0 0 0 0 0 0 6.1975 0.5594 2.5874 H 0 0 0 0 0 0 7.5536 3.7920 0.0529 H 0 0 0 0 0 0 5.2751 4.7280 0.0420 H 0 0 0 0 0 0 8.5047 0.5919 3.0421 H 0 0 0 0 0 0 8.1081 -0.3775 1.6122 H 0 0 0 0 0 0 10.3773 1.7004 0.5222 H 0 0 0 0 0 0 11.8474 0.7536 0.8073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00902542 > 4.27769 > 8.08399e-05 > 1 > 11_S_8_12_41 $$$$ ZINC00902544 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.6240 -0.7836 0.2554 C 0 0 0 0 0 0 -4.3308 0.0035 0.3929 C 0 0 0 0 0 0 -3.5031 -0.2456 1.5083 C 0 0 0 0 0 0 -2.2870 0.4462 1.6655 C 0 0 0 0 0 0 -1.8646 1.4007 0.7153 C 0 0 0 0 0 0 -2.6889 1.6400 -0.4047 C 0 0 0 0 0 0 -3.9126 0.9598 -0.5695 C 0 0 0 0 0 0 -4.9084 1.3921 -2.0119 S 0 0 0 0 0 0 -4.1674 2.3556 -2.8387 O 0 0 0 0 0 0 -5.4677 0.1671 -2.5977 O 0 0 0 0 0 0 -6.2244 2.2485 -1.3217 N 0 0 2 0 0 0 -5.9910 3.5671 -0.7347 C 0 0 0 0 0 0 -0.5797 2.1094 0.8820 C 0 0 0 0 0 0 -0.4406 3.5223 0.9257 C 0 0 0 0 0 0 -1.5431 4.4114 0.8567 C 0 0 0 0 0 0 -1.3375 5.8041 0.9040 C 0 0 0 0 0 0 -0.0350 6.3220 1.0308 C 0 0 0 0 0 0 1.0682 5.4496 1.1118 C 0 0 0 0 0 0 0.8715 4.0454 1.0586 C 0 0 0 0 0 0 1.9405 3.1164 1.1421 C 0 0 0 0 0 0 1.7264 1.7816 1.1147 N 0 0 0 0 0 0 0.4917 1.2887 0.9887 N 0 0 0 0 0 0 3.2166 3.5433 1.2388 N 0 0 0 0 0 0 4.4197 2.9440 1.3159 C 0 0 0 0 0 0 4.6388 1.8322 2.1557 C 0 0 0 0 0 0 5.9117 1.2359 2.2352 C 0 0 0 0 0 0 6.9921 1.7497 1.4768 C 0 0 0 0 0 0 6.7674 2.8657 0.6472 C 0 0 0 0 0 0 5.4947 3.4621 0.5672 C 0 0 0 0 0 0 8.2675 1.2304 1.4914 O 0 0 0 0 0 0 8.5231 0.1001 2.3260 C 0 0 0 0 0 0 9.9891 -0.3201 2.1918 C 0 0 0 0 0 0 10.4418 -1.2255 2.8883 O 0 0 0 0 0 0 10.7307 0.3373 1.2935 N 0 0 0 0 0 0 12.1367 0.0670 1.0322 C 0 0 0 0 0 0 -5.5538 -1.4827 -0.5790 H 0 0 0 0 0 0 -5.8328 -1.3652 1.1537 H 0 0 0 0 0 0 -6.4760 -0.1277 0.0851 H 0 0 0 0 0 0 -3.7887 -0.9789 2.2493 H 0 0 0 0 0 0 -1.6576 0.2346 2.5193 H 0 0 0 0 0 0 -2.3753 2.3549 -1.1517 H 0 0 0 0 0 0 -6.8193 1.6302 -0.7755 H 0 0 0 0 0 0 -6.9368 4.0177 -0.4339 H 0 0 0 0 0 0 -5.3439 3.4877 0.1391 H 0 0 0 0 0 0 -5.5135 4.2227 -1.4648 H 0 0 0 0 0 0 -2.5503 4.0346 0.7753 H 0 0 0 0 0 0 -2.1801 6.4798 0.8491 H 0 0 0 0 0 0 0.1147 7.3922 1.0743 H 0 0 0 0 0 0 2.0529 5.8704 1.2326 H 0 0 0 0 0 0 3.2773 4.5156 0.9970 H 0 0 0 0 0 0 3.8285 1.4249 2.7430 H 0 0 0 0 0 0 6.0261 0.3835 2.8866 H 0 0 0 0 0 0 7.5811 3.2680 0.0627 H 0 0 0 0 0 0 5.3549 4.3127 -0.0829 H 0 0 0 0 0 0 8.3251 0.3399 3.3717 H 0 0 0 0 0 0 7.8947 -0.7437 2.0374 H 0 0 0 0 0 0 10.2587 1.0667 0.7772 H 0 0 0 0 0 0 12.7313 0.2150 1.9350 H 0 0 0 0 0 0 12.2751 -0.9624 0.6979 H 0 0 0 0 0 0 12.5156 0.7337 0.2578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00902544 > 20.3505 > 6.9892e-05 > 1 > 11_S_8_12_42 $$$$ ZINC00902546 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6344 -3.4533 -1.1756 C 0 0 0 0 0 0 -3.3599 -2.6298 -1.0897 C 0 0 0 0 0 0 -2.3979 -2.9643 -0.1128 C 0 0 0 0 0 0 -1.2053 -2.2240 -0.0016 C 0 0 0 0 0 0 -0.9471 -1.1312 -0.8562 C 0 0 0 0 0 0 -1.9065 -0.8029 -1.8367 C 0 0 0 0 0 0 -3.1043 -1.5358 -1.9567 C 0 0 0 0 0 0 -4.2547 -1.0318 -3.2523 S 0 0 0 0 0 0 -5.6097 -0.9840 -2.6842 O 0 0 0 0 0 0 -3.7132 0.1343 -3.9656 O 0 0 0 0 0 0 -4.2087 -2.3543 -4.3628 N 0 0 0 0 0 0 -5.4314 -2.5970 -5.1360 C 0 0 0 0 0 0 -2.9717 -2.5198 -5.1350 C 0 0 0 0 0 0 0.3078 -0.3649 -0.7398 C 0 0 0 0 0 0 0.3718 1.0223 -0.4464 C 0 0 0 0 0 0 -0.7784 1.8120 -0.1965 C 0 0 0 0 0 0 -0.6485 3.1849 0.0901 C 0 0 0 0 0 0 0.6267 3.7787 0.1383 C 0 0 0 0 0 0 1.7786 3.0030 -0.1005 C 0 0 0 0 0 0 1.6568 1.6205 -0.3962 C 0 0 0 0 0 0 2.7763 0.7845 -0.6430 C 0 0 0 0 0 0 2.6355 -0.5355 -0.9030 N 0 0 0 0 0 0 1.4256 -1.0995 -0.9480 N 0 0 0 0 0 0 4.0263 1.2919 -0.6421 N 0 0 0 0 0 0 5.2591 0.7950 -0.8563 C 0 0 0 0 0 0 5.6668 -0.4359 -0.3012 C 0 0 0 0 0 0 6.9686 -0.9241 -0.5226 C 0 0 0 0 0 0 7.8896 -0.1811 -1.3013 C 0 0 0 0 0 0 7.4778 1.0515 -1.8447 C 0 0 0 0 0 0 6.1759 1.5399 -1.6238 C 0 0 0 0 0 0 9.1797 -0.5815 -1.5699 O 0 0 0 0 0 0 9.6206 -1.8294 -1.0327 C 0 0 0 0 0 0 11.0696 -2.0788 -1.4570 C 0 0 0 0 0 0 11.6805 -3.0714 -1.0804 O 0 0 0 0 0 0 11.6394 -1.1785 -2.2495 N 0 0 0 0 0 0 -4.7957 -3.8235 -2.1876 H 0 0 0 0 0 0 -4.5949 -4.3184 -0.5137 H 0 0 0 0 0 0 -5.4973 -2.8535 -0.8852 H 0 0 0 0 0 0 -2.5655 -3.7955 0.5573 H 0 0 0 0 0 0 -0.4720 -2.4981 0.7444 H 0 0 0 0 0 0 -1.7183 0.0205 -2.5103 H 0 0 0 0 0 0 -5.6196 -1.7618 -5.8120 H 0 0 0 0 0 0 -5.3531 -3.5155 -5.7177 H 0 0 0 0 0 0 -6.2888 -2.6934 -4.4687 H 0 0 0 0 0 0 -2.1035 -2.4816 -4.4764 H 0 0 0 0 0 0 -2.9604 -3.4787 -5.6534 H 0 0 0 0 0 0 -2.8758 -1.7188 -5.8697 H 0 0 0 0 0 0 -1.7647 1.3727 -0.2150 H 0 0 0 0 0 0 -1.5286 3.7844 0.2795 H 0 0 0 0 0 0 0.7185 4.8318 0.3670 H 0 0 0 0 0 0 2.7440 3.4770 -0.0357 H 0 0 0 0 0 0 3.9941 2.2944 -0.6818 H 0 0 0 0 0 0 4.9805 -1.0179 0.2970 H 0 0 0 0 0 0 7.2295 -1.8736 -0.0820 H 0 0 0 0 0 0 8.1682 1.6291 -2.4405 H 0 0 0 0 0 0 5.8904 2.4858 -2.0591 H 0 0 0 0 0 0 9.5731 -1.8207 0.0573 H 0 0 0 0 0 0 9.0043 -2.6505 -1.4021 H 0 0 0 0 0 0 11.0840 -0.3816 -2.5235 H 0 0 0 0 0 0 12.5906 -1.3137 -2.5475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00902546 > 8.65983 > 0.00011374 > 1 $$$$ ZINC00902581 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -9.0633 3.3781 3.5599 C 0 0 0 0 0 0 -8.7500 2.2820 2.5476 C 0 0 0 0 0 0 -9.2845 1.1826 2.6820 O 0 0 0 0 0 0 -7.8046 2.6051 1.4402 C 0 0 0 0 0 0 -7.4590 1.5954 0.5137 C 0 0 0 0 0 0 -6.5749 1.8665 -0.5475 C 0 0 0 0 0 0 -6.0281 3.1592 -0.7045 C 0 0 0 0 0 0 -6.3634 4.1700 0.2215 C 0 0 0 0 0 0 -7.2457 3.8960 1.2842 C 0 0 0 0 0 0 -5.1287 3.4270 -1.7824 N 0 0 0 0 0 0 -5.6578 3.9108 -3.0872 C 0 0 1 0 0 0 -4.8886 3.8788 -3.8598 H 0 0 0 0 0 0 -6.8214 3.0684 -3.5617 C 0 0 0 0 0 0 -8.1427 3.1801 -3.0459 C 0 0 0 0 0 0 -9.1950 2.3654 -3.5082 C 0 0 0 0 0 0 -8.9450 1.4100 -4.5074 C 0 0 0 0 0 0 -7.6516 1.2795 -5.0291 C 0 0 0 0 0 0 -6.6037 2.0925 -4.5637 C 0 0 0 0 0 0 -7.4544 0.3428 -5.9914 O 0 0 0 0 0 0 -9.9287 0.5939 -4.9894 O 0 0 0 0 0 0 -6.0901 5.3954 -3.0817 C 0 0 0 0 0 0 -5.7796 6.1396 -2.1528 O 0 0 0 0 0 0 -6.7782 5.8399 -4.1443 N 0 0 0 0 0 0 -7.2802 7.1967 -4.3196 C 0 0 0 0 0 0 -8.6489 7.3726 -3.6288 C 0 0 0 0 0 0 -9.6817 7.5947 -4.7418 C 0 0 0 0 0 0 -9.0024 7.1274 -6.0276 C 0 0 0 0 0 0 -7.5301 7.4688 -5.8089 C 0 0 0 0 0 0 -3.8105 3.1233 -1.6604 C 0 0 0 0 0 0 -3.0232 3.2020 -2.6061 O 0 0 0 0 0 0 -3.2919 2.6346 -0.2927 C 0 0 0 0 0 0 -1.8473 2.4927 -0.2442 N 0 0 0 0 0 0 -1.0711 1.3906 -0.5500 C 0 0 0 0 0 0 -1.3052 0.0801 -1.0037 C 0 0 0 0 0 0 -0.2018 -0.7733 -1.2031 C 0 0 0 0 0 0 1.1067 -0.3078 -0.9478 C 0 0 0 0 0 0 1.3220 1.0116 -0.4931 C 0 0 0 0 0 0 0.2278 1.8806 -0.2890 C 0 0 0 0 0 0 0.1618 3.1934 0.1454 N 0 0 0 0 0 0 -1.0871 3.5500 0.1586 N 0 0 0 0 0 0 -9.5422 4.2240 3.0679 H 0 0 0 0 0 0 -9.7396 2.9982 4.3255 H 0 0 0 0 0 0 -8.1498 3.7177 4.0471 H 0 0 0 0 0 0 -7.8766 0.6024 0.6133 H 0 0 0 0 0 0 -6.3320 1.0816 -1.2508 H 0 0 0 0 0 0 -5.9452 5.1626 0.1259 H 0 0 0 0 0 0 -7.4822 4.6964 1.9698 H 0 0 0 0 0 0 -8.3552 3.8993 -2.2665 H 0 0 0 0 0 0 -10.1816 2.4811 -3.0848 H 0 0 0 0 0 0 -5.6171 1.9559 -4.9841 H 0 0 0 0 0 0 -8.3014 -0.0685 -6.1229 H 0 0 0 0 0 0 -10.7620 0.7239 -4.5625 H 0 0 0 0 0 0 -7.0041 5.1640 -4.8590 H 0 0 0 0 0 0 -6.5490 7.9081 -3.9284 H 0 0 0 0 0 0 -8.9130 6.4980 -3.0323 H 0 0 0 0 0 0 -8.6338 8.2221 -2.9444 H 0 0 0 0 0 0 -9.9114 8.6586 -4.8179 H 0 0 0 0 0 0 -10.6192 7.0706 -4.5523 H 0 0 0 0 0 0 -9.4167 7.6014 -6.9183 H 0 0 0 0 0 0 -9.1204 6.0485 -6.1386 H 0 0 0 0 0 0 -7.3755 8.5301 -6.0106 H 0 0 0 0 0 0 -6.8626 6.9177 -6.4732 H 0 0 0 0 0 0 -3.7356 1.6676 -0.0580 H 0 0 0 0 0 0 -3.5947 3.3307 0.4904 H 0 0 0 0 0 0 -2.3092 -0.2640 -1.2020 H 0 0 0 0 0 0 -0.3567 -1.7834 -1.5547 H 0 0 0 0 0 0 1.9506 -0.9638 -1.1032 H 0 0 0 0 0 0 2.3240 1.3647 -0.3003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902581 > 11_S_10_21_13_12 > 20.3723 > 6.9818e-05 > 1 > 11_S_10_21_13_12 $$$$ ZINC00902583 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.9777 0.0016 3.6692 C 0 0 0 0 0 0 4.8725 -0.7304 2.9159 C 0 0 0 0 0 0 5.1097 -1.8460 2.4566 O 0 0 0 0 0 0 3.5540 -0.0470 2.7763 C 0 0 0 0 0 0 2.5283 -0.6755 2.0345 C 0 0 0 0 0 0 1.2684 -0.0650 1.8862 C 0 0 0 0 0 0 1.0137 1.1875 2.4844 C 0 0 0 0 0 0 2.0352 1.8230 3.2249 C 0 0 0 0 0 0 3.2945 1.2105 3.3713 C 0 0 0 0 0 0 -0.2583 1.8230 2.3477 N 0 0 0 0 0 0 -1.3648 1.4571 3.2738 C 0 0 2 0 0 0 -2.1529 2.2111 3.2671 H 0 0 0 0 0 0 -0.8791 1.3126 4.7001 C 0 0 0 0 0 0 -0.1719 0.1779 5.1869 C 0 0 0 0 0 0 0.2718 0.0917 6.5213 C 0 0 0 0 0 0 0.0176 1.1522 7.4069 C 0 0 0 0 0 0 -0.6718 2.2826 6.9496 C 0 0 0 0 0 0 -1.1126 2.3652 5.6175 C 0 0 0 0 0 0 -0.8931 3.2848 7.8377 O 0 0 0 0 0 0 0.4259 1.1189 8.7101 O 0 0 0 0 0 0 -2.1034 0.1607 2.8692 C 0 0 0 0 0 0 -1.9087 -0.3578 1.7704 O 0 0 0 0 0 0 -2.9918 -0.3388 3.7415 N 0 0 0 0 0 0 -3.8040 -1.5308 3.5323 C 0 0 0 0 0 0 -5.1570 -1.1707 2.8846 C 0 0 0 0 0 0 -6.2441 -1.5454 3.8995 C 0 0 0 0 0 0 -5.5261 -1.6339 5.2443 C 0 0 0 0 0 0 -4.1433 -2.1732 4.8849 C 0 0 0 0 0 0 -0.4175 2.8767 1.5038 C 0 0 0 0 0 0 -1.3899 3.6319 1.5629 O 0 0 0 0 0 0 0.6565 3.1858 0.4439 C 0 0 0 0 0 0 0.0731 3.2821 -0.8826 N 0 0 0 0 0 0 -0.5684 2.3075 -1.6264 C 0 0 0 0 0 0 -0.9298 0.9607 -1.4388 C 0 0 0 0 0 0 -1.6065 0.2908 -2.4766 C 0 0 0 0 0 0 -1.9068 0.9691 -3.6779 C 0 0 0 0 0 0 -1.5354 2.3206 -3.8494 C 0 0 0 0 0 0 -0.8589 3.0083 -2.8180 C 0 0 0 0 0 0 -0.3892 4.3074 -2.7309 N 0 0 0 0 0 0 0.1640 4.4580 -1.5655 N 0 0 0 0 0 0 5.6850 0.1689 4.7051 H 0 0 0 0 0 0 6.8915 -0.5923 3.6619 H 0 0 0 0 0 0 6.1884 0.9606 3.1969 H 0 0 0 0 0 0 2.7056 -1.6367 1.5707 H 0 0 0 0 0 0 0.5080 -0.5694 1.3079 H 0 0 0 0 0 0 1.8502 2.7778 3.6979 H 0 0 0 0 0 0 4.0482 1.7221 3.9516 H 0 0 0 0 0 0 0.0466 -0.6456 4.5207 H 0 0 0 0 0 0 0.8070 -0.7880 6.8467 H 0 0 0 0 0 0 -1.6343 3.2571 5.2997 H 0 0 0 0 0 0 -0.5032 2.9928 8.6541 H 0 0 0 0 0 0 0.8776 0.3205 8.9381 H 0 0 0 0 0 0 -3.0949 0.1460 4.6207 H 0 0 0 0 0 0 -3.2567 -2.2466 2.9143 H 0 0 0 0 0 0 -5.2142 -0.1071 2.6469 H 0 0 0 0 0 0 -5.3006 -1.7068 1.9454 H 0 0 0 0 0 0 -6.6602 -2.5211 3.6441 H 0 0 0 0 0 0 -7.0684 -0.8312 3.9118 H 0 0 0 0 0 0 -6.0520 -2.2661 5.9608 H 0 0 0 0 0 0 -5.4347 -0.6386 5.6818 H 0 0 0 0 0 0 -4.2045 -3.2558 4.7617 H 0 0 0 0 0 0 -3.3993 -1.9824 5.6599 H 0 0 0 0 0 0 1.4478 2.4413 0.3850 H 0 0 0 0 0 0 1.1327 4.1319 0.7028 H 0 0 0 0 0 0 -0.7069 0.4483 -0.5148 H 0 0 0 0 0 0 -1.8992 -0.7418 -2.3487 H 0 0 0 0 0 0 -2.4270 0.4525 -4.4710 H 0 0 0 0 0 0 -1.7678 2.8367 -4.7688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902583 > 11_R_10_21_13_12 > 20.2738 > 5.03378e-05 > 1 > 11_R_10_21_13_12 $$$$ ZINC00902591 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -8.7648 -0.2113 1.5400 C 0 0 0 0 0 0 -7.8811 0.1640 0.4939 O 0 0 0 0 0 0 -7.4387 1.4680 0.4464 C 0 0 0 0 0 0 -6.5459 1.7917 -0.5916 C 0 0 0 0 0 0 -6.0399 3.1022 -0.7308 C 0 0 0 0 0 0 -6.4297 4.0964 0.1904 C 0 0 0 0 0 0 -7.3201 3.7987 1.2392 C 0 0 0 0 0 0 -7.8238 2.4791 1.3622 C 0 0 0 0 0 0 -7.6412 4.8356 2.0879 O 0 0 0 0 0 0 -8.5200 4.5755 3.1723 C 0 0 0 0 0 0 -5.1281 3.4038 -1.7896 N 0 0 0 0 0 0 -5.6454 3.8952 -3.0960 C 0 0 1 0 0 0 -4.8692 3.8704 -3.8619 H 0 0 0 0 0 0 -6.8042 3.0550 -3.5870 C 0 0 0 0 0 0 -8.1286 3.1556 -3.0766 C 0 0 0 0 0 0 -9.1755 2.3430 -3.5545 C 0 0 0 0 0 0 -8.9171 1.4015 -4.5647 C 0 0 0 0 0 0 -7.6208 1.2824 -5.0817 C 0 0 0 0 0 0 -6.5782 2.0928 -4.6005 C 0 0 0 0 0 0 -7.4161 0.3596 -6.0559 O 0 0 0 0 0 0 -9.8961 0.5893 -5.0629 O 0 0 0 0 0 0 -6.0784 5.3794 -3.0774 C 0 0 0 0 0 0 -5.7449 6.1193 -2.1535 O 0 0 0 0 0 0 -6.7896 5.8296 -4.1223 N 0 0 0 0 0 0 -7.2962 7.1872 -4.2773 C 0 0 0 0 0 0 -8.6429 7.3613 -3.5441 C 0 0 0 0 0 0 -9.7116 7.5752 -4.6244 C 0 0 0 0 0 0 -9.0689 7.1155 -5.9318 C 0 0 0 0 0 0 -7.5924 7.4641 -5.7570 C 0 0 0 0 0 0 -3.8065 3.1212 -1.6517 C 0 0 0 0 0 0 -3.0086 3.2152 -2.5870 O 0 0 0 0 0 0 -3.2986 2.6376 -0.2782 C 0 0 0 0 0 0 -1.8556 2.4819 -0.2219 N 0 0 0 0 0 0 -1.0893 1.3723 -0.5249 C 0 0 0 0 0 0 -1.3347 0.0648 -0.9813 C 0 0 0 0 0 0 -0.2392 -0.7998 -1.1762 C 0 0 0 0 0 0 1.0727 -0.3482 -0.9138 C 0 0 0 0 0 0 1.2994 0.9685 -0.4565 C 0 0 0 0 0 0 0.2132 1.8485 -0.2568 C 0 0 0 0 0 0 0.1586 3.1613 0.1790 N 0 0 0 0 0 0 -1.0867 3.5309 0.1862 N 0 0 0 0 0 0 -8.3068 -0.0685 2.5197 H 0 0 0 0 0 0 -9.7001 0.3480 1.4916 H 0 0 0 0 0 0 -9.0088 -1.2691 1.4421 H 0 0 0 0 0 0 -6.2596 1.0229 -1.2959 H 0 0 0 0 0 0 -6.0441 5.1028 0.1055 H 0 0 0 0 0 0 -8.5065 2.2425 2.1608 H 0 0 0 0 0 0 -8.6619 5.4909 3.7467 H 0 0 0 0 0 0 -9.5008 4.2516 2.8216 H 0 0 0 0 0 0 -8.1091 3.8237 3.8474 H 0 0 0 0 0 0 -8.3481 3.8653 -2.2904 H 0 0 0 0 0 0 -10.1646 2.4504 -3.1348 H 0 0 0 0 0 0 -5.5890 1.9652 -5.0176 H 0 0 0 0 0 0 -8.2607 -0.0541 -6.1942 H 0 0 0 0 0 0 -10.7308 0.7112 -4.6366 H 0 0 0 0 0 0 -7.0319 5.1573 -4.8349 H 0 0 0 0 0 0 -6.5527 7.8966 -3.9060 H 0 0 0 0 0 0 -8.8843 6.4895 -2.9339 H 0 0 0 0 0 0 -8.6085 8.2144 -2.8649 H 0 0 0 0 0 0 -9.9531 8.6371 -4.6915 H 0 0 0 0 0 0 -10.6379 7.0425 -4.4064 H 0 0 0 0 0 0 -9.5126 7.5898 -6.8080 H 0 0 0 0 0 0 -9.1844 6.0363 -6.0424 H 0 0 0 0 0 0 -7.4496 8.5271 -5.9587 H 0 0 0 0 0 0 -6.9425 6.9192 -6.4434 H 0 0 0 0 0 0 -3.7503 1.6759 -0.0371 H 0 0 0 0 0 0 -3.6006 3.3432 0.4968 H 0 0 0 0 0 0 -2.3413 -0.2685 -1.1848 H 0 0 0 0 0 0 -0.4029 -1.8077 -1.5299 H 0 0 0 0 0 0 1.9106 -1.0126 -1.0660 H 0 0 0 0 0 0 2.3040 1.3111 -0.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 41 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC00902591 > 12_S_11_22_14_13 > 21.8346 > 7.38106e-05 > 1 > 12_S_11_22_14_13 $$$$ ZINC00902597 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.1532 3.8691 -2.2486 C 0 0 0 0 0 0 1.2136 2.8797 -2.6121 C 0 0 0 0 0 0 -0.1048 2.9441 -2.1189 C 0 0 0 0 0 0 -0.4550 4.0066 -1.2664 C 0 0 0 0 0 0 0.4657 5.0095 -0.8894 C 0 0 0 0 0 0 1.7829 4.9289 -1.3921 C 0 0 0 0 0 0 -0.1455 5.9230 -0.0477 N 0 0 0 0 0 0 -1.3822 5.5591 0.1104 N 0 0 0 0 0 0 -1.5945 4.4145 -0.5989 N 0 0 0 0 0 0 -2.9062 3.7917 -0.5659 C 0 0 0 0 0 0 -3.8439 4.2875 -1.6853 C 0 0 0 0 0 0 -3.3929 5.0303 -2.5596 O 0 0 0 0 0 0 -5.1358 3.8670 -1.6820 N 0 0 0 0 0 0 -5.5666 2.8767 -0.7448 C 0 0 0 0 0 0 -6.1690 3.2554 0.4760 C 0 0 0 0 0 0 -6.5846 2.2724 1.3949 C 0 0 0 0 0 0 -6.3988 0.9075 1.1010 C 0 0 0 0 0 0 -5.7947 0.5239 -0.1105 C 0 0 0 0 0 0 -5.3749 1.5042 -1.0289 C 0 0 0 0 0 0 -5.6177 -0.7872 -0.3934 F 0 0 0 0 0 0 -6.0664 4.3375 -2.7449 C 0 0 1 0 0 0 -5.5389 4.9190 -3.5021 H 0 0 0 0 0 0 -6.7414 3.1785 -3.4440 C 0 0 0 0 0 0 -7.8393 2.4546 -2.9007 C 0 0 0 0 0 0 -8.4271 1.3702 -3.5816 C 0 0 0 0 0 0 -7.9233 0.9821 -4.8343 C 0 0 0 0 0 0 -6.8416 1.6782 -5.3887 C 0 0 0 0 0 0 -6.2560 2.7578 -4.7055 C 0 0 0 0 0 0 -6.3854 1.2688 -6.5996 O 0 0 0 0 0 0 -8.4549 -0.0630 -5.5352 O 0 0 0 0 0 0 -7.1554 5.3128 -2.2422 C 0 0 0 0 0 0 -7.0967 5.7963 -1.1128 O 0 0 0 0 0 0 -8.1375 5.6313 -3.0990 N 0 0 0 0 0 0 -9.2550 6.5212 -2.8102 C 0 0 0 0 0 0 -10.4037 5.7586 -2.1171 C 0 0 0 0 0 0 -11.5830 5.7465 -3.0987 C 0 0 0 0 0 0 -10.9840 6.0966 -4.4594 C 0 0 0 0 0 0 -9.8448 7.0560 -4.1220 C 0 0 0 0 0 0 3.1626 3.8179 -2.6297 H 0 0 0 0 0 0 1.5050 2.0743 -3.2712 H 0 0 0 0 0 0 -0.8321 2.1957 -2.3957 H 0 0 0 0 0 0 2.5035 5.6846 -1.1174 H 0 0 0 0 0 0 -2.7708 2.7140 -0.6520 H 0 0 0 0 0 0 -3.3550 3.9876 0.4085 H 0 0 0 0 0 0 -6.3148 4.2995 0.7181 H 0 0 0 0 0 0 -7.0468 2.5665 2.3263 H 0 0 0 0 0 0 -6.7175 0.1509 1.8029 H 0 0 0 0 0 0 -4.9205 1.1939 -1.9592 H 0 0 0 0 0 0 -8.2365 2.7275 -1.9323 H 0 0 0 0 0 0 -9.2565 0.8459 -3.1304 H 0 0 0 0 0 0 -5.4168 3.2643 -5.1615 H 0 0 0 0 0 0 -6.9343 0.5313 -6.8420 H 0 0 0 0 0 0 -9.1521 -0.5042 -5.0738 H 0 0 0 0 0 0 -8.1225 5.1823 -4.0027 H 0 0 0 0 0 0 -8.9076 7.3527 -2.1922 H 0 0 0 0 0 0 -10.1113 4.7392 -1.8604 H 0 0 0 0 0 0 -10.6870 6.2449 -1.1825 H 0 0 0 0 0 0 -12.3038 6.5132 -2.8107 H 0 0 0 0 0 0 -12.1086 4.7910 -3.1086 H 0 0 0 0 0 0 -11.7149 6.5339 -5.1407 H 0 0 0 0 0 0 -10.5845 5.1976 -4.9313 H 0 0 0 0 0 0 -10.2559 8.0523 -3.9505 H 0 0 0 0 0 0 -9.1135 7.1474 -4.9265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 38 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC00902597 > 21_S_13_31_23_22 > 16.4094 > 9.75726e-05 > 1 > 21_S_13_31_23_22 $$$$ ZINC00902602 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.5211 4.9838 -1.7238 C 0 0 0 0 0 0 2.1096 3.7850 -2.3366 C 0 0 0 0 0 0 0.8227 3.2719 -2.0869 C 0 0 0 0 0 0 -0.0596 3.9540 -1.2174 C 0 0 0 0 0 0 0.3582 5.1581 -0.6074 C 0 0 0 0 0 0 1.6453 5.6694 -0.8606 C 0 0 0 0 0 0 -1.3649 3.4238 -0.9800 N 0 0 0 0 0 0 -1.6061 2.5727 0.2173 C 0 0 1 0 0 0 -2.5533 2.0376 0.1387 H 0 0 0 0 0 0 -0.5107 1.5454 0.4050 C 0 0 0 0 0 0 0.7797 1.8476 0.9225 C 0 0 0 0 0 0 1.7741 0.8606 1.0699 C 0 0 0 0 0 0 1.4961 -0.4652 0.6978 C 0 0 0 0 0 0 0.2339 -0.7871 0.1828 C 0 0 0 0 0 0 -0.7548 0.2009 0.0349 C 0 0 0 0 0 0 0.0087 -2.0797 -0.1647 O 0 0 0 0 0 0 2.4246 -1.4599 0.8201 O 0 0 0 0 0 0 -1.7657 3.3780 1.5277 C 0 0 0 0 0 0 -1.9561 4.5934 1.4980 O 0 0 0 0 0 0 -1.7336 2.6945 2.6824 N 0 0 0 0 0 0 -1.8674 3.2730 4.0127 C 0 0 0 0 0 0 -0.5064 3.8077 4.5036 C 0 0 0 0 0 0 -0.5986 4.3482 5.9395 C 0 0 0 0 0 0 -1.1530 3.2867 6.9026 C 0 0 0 0 0 0 -2.5126 2.7584 6.4184 C 0 0 0 0 0 0 -2.4208 2.2131 4.9840 C 0 0 0 0 0 0 -2.3425 3.5500 -1.9164 C 0 0 0 0 0 0 -3.3790 2.8835 -1.8860 O 0 0 0 0 0 0 -2.1656 4.5307 -3.0911 C 0 0 0 0 0 0 -3.2950 5.4382 -3.1945 N 0 0 0 0 0 0 -3.7452 6.3799 -2.2857 C 0 0 0 0 0 0 -3.3775 6.8026 -0.9950 C 0 0 0 0 0 0 -4.1224 7.8282 -0.3807 C 0 0 0 0 0 0 -5.2125 8.4140 -1.0602 C 0 0 0 0 0 0 -5.5666 7.9782 -2.3558 C 0 0 0 0 0 0 -4.8324 6.9492 -2.9853 C 0 0 0 0 0 0 -4.9648 6.3496 -4.2257 N 0 0 0 0 0 0 -4.0391 5.4453 -4.3363 N 0 0 0 0 0 0 3.5084 5.3786 -1.9168 H 0 0 0 0 0 0 2.7821 3.2574 -2.9976 H 0 0 0 0 0 0 0.5200 2.3451 -2.5545 H 0 0 0 0 0 0 -0.3004 5.7041 0.0520 H 0 0 0 0 0 0 1.9594 6.5915 -0.3927 H 0 0 0 0 0 0 1.0203 2.8637 1.2046 H 0 0 0 0 0 0 2.7412 1.1363 1.4632 H 0 0 0 0 0 0 -1.7137 -0.0842 -0.3751 H 0 0 0 0 0 0 0.8201 -2.5383 0.0224 H 0 0 0 0 0 0 3.2537 -1.1545 1.1560 H 0 0 0 0 0 0 -1.5694 1.7006 2.6174 H 0 0 0 0 0 0 -2.5780 4.1021 3.9713 H 0 0 0 0 0 0 0.2421 3.0151 4.4627 H 0 0 0 0 0 0 -0.1546 4.5990 3.8397 H 0 0 0 0 0 0 -1.2424 5.2289 5.9555 H 0 0 0 0 0 0 0.3843 4.6802 6.2758 H 0 0 0 0 0 0 -1.2526 3.7082 7.9038 H 0 0 0 0 0 0 -0.4456 2.4603 6.9861 H 0 0 0 0 0 0 -3.2518 3.5599 6.4575 H 0 0 0 0 0 0 -2.8699 1.9778 7.0911 H 0 0 0 0 0 0 -3.4079 1.8839 4.6558 H 0 0 0 0 0 0 -1.7811 1.3293 4.9781 H 0 0 0 0 0 0 -1.2722 5.1481 -3.0233 H 0 0 0 0 0 0 -2.0777 3.9512 -4.0106 H 0 0 0 0 0 0 -2.5496 6.3450 -0.4745 H 0 0 0 0 0 0 -3.8605 8.1610 0.6136 H 0 0 0 0 0 0 -5.7825 9.1990 -0.5855 H 0 0 0 0 0 0 -6.4017 8.4273 -2.8722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 M END > ZINC00902602 > 8_S_7_18_10_9 > 8.20359 > 9.77252e-05 > 1 > 8_S_7_18_10_9 $$$$ ZINC00902604 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.0506 -2.4086 -1.0334 C 0 0 0 0 0 0 3.4297 -1.8435 0.1990 C 0 0 0 0 0 0 2.4475 -1.4878 1.1427 C 0 0 0 0 0 0 1.0783 -1.7004 0.8600 C 0 0 0 0 0 0 0.7039 -2.2656 -0.3797 C 0 0 0 0 0 0 1.6886 -2.6186 -1.3220 C 0 0 0 0 0 0 0.0933 -1.3266 1.8248 N 0 0 0 0 0 0 -0.4308 -2.3463 2.7745 C 0 0 2 0 0 0 -0.9593 -1.8779 3.6057 H 0 0 0 0 0 0 0.6775 -3.1971 3.3554 C 0 0 0 0 0 0 1.3285 -4.2439 2.6452 C 0 0 0 0 0 0 2.3649 -5.0042 3.2220 C 0 0 0 0 0 0 2.7773 -4.7304 4.5368 C 0 0 0 0 0 0 2.1533 -3.7027 5.2556 C 0 0 0 0 0 0 1.1216 -2.9445 4.6757 C 0 0 0 0 0 0 2.5835 -3.4717 6.5220 O 0 0 0 0 0 0 3.7770 -5.4374 5.1426 O 0 0 0 0 0 0 -1.5003 -3.2767 2.1574 C 0 0 0 0 0 0 -2.0236 -3.0035 1.0777 O 0 0 0 0 0 0 -1.8660 -4.3540 2.8695 N 0 0 0 0 0 0 -2.8657 -5.3350 2.4686 C 0 0 0 0 0 0 -4.2740 -4.8755 2.8961 C 0 0 0 0 0 0 -5.3373 -5.9323 2.5562 C 0 0 0 0 0 0 -4.9899 -7.2954 3.1755 C 0 0 0 0 0 0 -3.5885 -7.7572 2.7451 C 0 0 0 0 0 0 -2.5239 -6.7029 3.0891 C 0 0 0 0 0 0 -0.2464 -0.0211 1.9944 C 0 0 0 0 0 0 -0.8668 0.3794 2.9814 O 0 0 0 0 0 0 0.1718 1.0286 0.9473 C 0 0 0 0 0 0 -0.9711 1.7991 0.4886 N 0 0 0 0 0 0 -2.1047 1.3682 -0.1782 C 0 0 0 0 0 0 -2.6136 0.1343 -0.6236 C 0 0 0 0 0 0 -3.8581 0.1137 -1.2830 C 0 0 0 0 0 0 -4.5686 1.3161 -1.4893 C 0 0 0 0 0 0 -4.0421 2.5457 -1.0368 C 0 0 0 0 0 0 -2.7971 2.5843 -0.3714 C 0 0 0 0 0 0 -2.0689 3.6346 0.1598 N 0 0 0 0 0 0 -0.9790 3.1494 0.6733 N 0 0 0 0 0 0 3.8045 -2.6801 -1.7586 H 0 0 0 0 0 0 4.4750 -1.6840 0.4217 H 0 0 0 0 0 0 2.7496 -1.0636 2.0904 H 0 0 0 0 0 0 -0.3356 -2.4282 -0.6242 H 0 0 0 0 0 0 1.3969 -3.0493 -2.2692 H 0 0 0 0 0 0 1.0364 -4.4646 1.6275 H 0 0 0 0 0 0 2.8342 -5.7864 2.6440 H 0 0 0 0 0 0 0.6709 -2.1533 5.2586 H 0 0 0 0 0 0 3.2796 -4.1013 6.6729 H 0 0 0 0 0 0 4.1579 -6.0962 4.5821 H 0 0 0 0 0 0 -1.3844 -4.5058 3.7435 H 0 0 0 0 0 0 -2.8466 -5.4407 1.3811 H 0 0 0 0 0 0 -4.2925 -4.6759 3.9685 H 0 0 0 0 0 0 -4.5255 -3.9348 2.4033 H 0 0 0 0 0 0 -5.4177 -6.0315 1.4728 H 0 0 0 0 0 0 -6.3152 -5.6011 2.9076 H 0 0 0 0 0 0 -5.7334 -8.0376 2.8821 H 0 0 0 0 0 0 -5.0370 -7.2270 4.2634 H 0 0 0 0 0 0 -3.5802 -7.9480 1.6710 H 0 0 0 0 0 0 -3.3444 -8.7042 3.2278 H 0 0 0 0 0 0 -1.5484 -7.0408 2.7364 H 0 0 0 0 0 0 -2.4476 -6.6129 4.1738 H 0 0 0 0 0 0 0.6430 0.6086 0.0612 H 0 0 0 0 0 0 0.9022 1.6965 1.4048 H 0 0 0 0 0 0 -2.0720 -0.7843 -0.4550 H 0 0 0 0 0 0 -4.2694 -0.8254 -1.6254 H 0 0 0 0 0 0 -5.5234 1.2963 -1.9938 H 0 0 0 0 0 0 -4.5887 3.4633 -1.1949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 M END > ZINC00902604 > 8_R_7_18_10_9 > 8.3426 > 6.7617e-05 > 1 > 8_R_7_18_10_9 $$$$ ZINC00902607 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -6.0419 -0.5430 1.8959 C 0 0 0 0 0 0 -5.8181 0.5989 0.9264 C 0 0 0 0 0 0 -4.9402 0.4399 -0.1647 C 0 0 0 0 0 0 -4.7298 1.5031 -1.0626 C 0 0 0 0 0 0 -5.3995 2.7343 -0.8781 C 0 0 0 0 0 0 -6.2734 2.8922 0.2198 C 0 0 0 0 0 0 -6.4816 1.8279 1.1170 C 0 0 0 0 0 0 -5.1719 3.8115 -1.7888 N 0 0 0 0 0 0 -6.0486 3.9737 -2.9808 C 0 0 1 0 0 0 -5.6210 4.6836 -3.6899 H 0 0 0 0 0 0 -6.2500 2.6620 -3.7075 C 0 0 0 0 0 0 -7.1273 1.6354 -3.2595 C 0 0 0 0 0 0 -7.2763 0.4230 -3.9613 C 0 0 0 0 0 0 -6.5411 0.2084 -5.1390 C 0 0 0 0 0 0 -5.6676 1.2026 -5.5980 C 0 0 0 0 0 0 -5.5204 2.4104 -4.8943 C 0 0 0 0 0 0 -4.9755 0.9522 -6.7384 O 0 0 0 0 0 0 -6.6479 -0.9492 -5.8566 O 0 0 0 0 0 0 -7.4346 4.5801 -2.6609 C 0 0 0 0 0 0 -7.6573 5.0997 -1.5685 O 0 0 0 0 0 0 -8.3592 4.5528 -3.6337 N 0 0 0 0 0 0 -9.7169 5.0699 -3.5256 C 0 0 0 0 0 0 -10.6398 4.0187 -2.8757 C 0 0 0 0 0 0 -12.0977 4.5032 -2.8257 C 0 0 0 0 0 0 -12.6058 4.8937 -4.2225 C 0 0 0 0 0 0 -11.6913 5.9468 -4.8680 C 0 0 0 0 0 0 -10.2336 5.4616 -4.9231 C 0 0 0 0 0 0 -4.0811 4.6072 -1.6412 C 0 0 0 0 0 0 -3.7533 5.4438 -2.4858 O 0 0 0 0 0 0 -3.2078 4.4311 -0.3823 C 0 0 0 0 0 0 -2.1672 5.4371 -0.2607 N 0 0 0 0 0 0 -0.8748 5.4145 -0.7502 C 0 0 0 0 0 0 -0.0920 4.5225 -1.5049 C 0 0 0 0 0 0 1.2360 4.8809 -1.8108 C 0 0 0 0 0 0 1.7564 6.1141 -1.3613 C 0 0 0 0 0 0 0.9550 6.9972 -0.6050 C 0 0 0 0 0 0 -0.3783 6.6544 -0.2903 C 0 0 0 0 0 0 -1.3578 7.3228 0.4239 N 0 0 0 0 0 0 -2.4274 6.5857 0.4258 N 0 0 0 0 0 0 -5.3330 -0.4793 2.7218 H 0 0 0 0 0 0 -7.0515 -0.5124 2.3068 H 0 0 0 0 0 0 -5.9093 -1.5063 1.4026 H 0 0 0 0 0 0 -4.4256 -0.4978 -0.3189 H 0 0 0 0 0 0 -4.0620 1.3663 -1.9019 H 0 0 0 0 0 0 -6.7857 3.8295 0.3862 H 0 0 0 0 0 0 -7.1524 1.9624 1.9537 H 0 0 0 0 0 0 -7.6923 1.7731 -2.3472 H 0 0 0 0 0 0 -7.9506 -0.3301 -3.5816 H 0 0 0 0 0 0 -4.8304 3.1505 -5.2749 H 0 0 0 0 0 0 -5.2449 0.0828 -7.0130 H 0 0 0 0 0 0 -7.2479 -1.5698 -5.4715 H 0 0 0 0 0 0 -8.0961 4.1030 -4.4980 H 0 0 0 0 0 0 -9.7087 5.9665 -2.9010 H 0 0 0 0 0 0 -10.5884 3.0823 -3.4327 H 0 0 0 0 0 0 -10.2965 3.7954 -1.8642 H 0 0 0 0 0 0 -12.1724 5.3611 -2.1559 H 0 0 0 0 0 0 -12.7336 3.7257 -2.4010 H 0 0 0 0 0 0 -13.6247 5.2774 -4.1540 H 0 0 0 0 0 0 -12.6530 4.0080 -4.8578 H 0 0 0 0 0 0 -11.7452 6.8763 -4.2992 H 0 0 0 0 0 0 -12.0440 6.1807 -5.8731 H 0 0 0 0 0 0 -9.6049 6.2455 -5.3481 H 0 0 0 0 0 0 -10.1663 4.6086 -5.5999 H 0 0 0 0 0 0 -2.7311 3.4516 -0.4015 H 0 0 0 0 0 0 -3.8320 4.4717 0.5111 H 0 0 0 0 0 0 -0.5020 3.5848 -1.8491 H 0 0 0 0 0 0 1.8553 4.2132 -2.3926 H 0 0 0 0 0 0 2.7741 6.3870 -1.5988 H 0 0 0 0 0 0 1.3555 7.9402 -0.2642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 39 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 M END > ZINC00902607 > 9_S_8_19_11_10 > 6.72718 > 9.19941e-05 > 1 > 9_S_8_19_11_10 $$$$ ZINC00902610 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -2.4400 -2.4243 2.1710 C 0 0 0 0 0 0 -1.0914 -1.7846 1.9142 C 0 0 0 0 0 0 -0.7807 -0.5339 2.4848 C 0 0 0 0 0 0 0.4727 0.0599 2.2456 C 0 0 0 0 0 0 1.4246 -0.5903 1.4274 C 0 0 0 0 0 0 1.1098 -1.8436 0.8572 C 0 0 0 0 0 0 -0.1437 -2.4362 1.0994 C 0 0 0 0 0 0 2.6951 0.0221 1.2013 N 0 0 0 0 0 0 2.9092 0.8420 -0.0226 C 0 0 2 0 0 0 3.8121 1.4482 0.0608 H 0 0 0 0 0 0 1.7491 1.7779 -0.2840 C 0 0 0 0 0 0 0.4979 1.3598 -0.8162 C 0 0 0 0 0 0 -0.5602 2.2644 -1.0330 C 0 0 0 0 0 0 -0.3871 3.6227 -0.7187 C 0 0 0 0 0 0 0.8352 4.0584 -0.1914 C 0 0 0 0 0 0 1.8874 3.1523 0.0265 C 0 0 0 0 0 0 0.9588 5.3787 0.0983 O 0 0 0 0 0 0 -1.3806 4.5408 -0.9096 O 0 0 0 0 0 0 3.1676 0.0018 -1.2947 C 0 0 0 0 0 0 3.4386 -1.1957 -1.2122 O 0 0 0 0 0 0 3.1379 0.6415 -2.4742 N 0 0 0 0 0 0 3.3733 0.0304 -3.7757 C 0 0 0 0 0 0 4.8808 0.0139 -4.0989 C 0 0 0 0 0 0 5.1484 -0.5523 -5.5027 C 0 0 0 0 0 0 4.3622 0.2172 -6.5760 C 0 0 0 0 0 0 2.8586 0.2292 -6.2579 C 0 0 0 0 0 0 2.5898 0.7998 -4.8560 C 0 0 0 0 0 0 3.6524 0.0014 2.1663 C 0 0 0 0 0 0 4.6401 0.7384 2.1359 O 0 0 0 0 0 0 3.5123 -0.9450 3.3738 C 0 0 0 0 0 0 4.6997 -1.7650 3.5407 N 0 0 0 0 0 0 5.2409 -2.7041 2.6802 C 0 0 0 0 0 0 4.9405 -3.1986 1.3976 C 0 0 0 0 0 0 5.7734 -4.1891 0.8418 C 0 0 0 0 0 0 6.8830 -4.6699 1.5704 C 0 0 0 0 0 0 7.1687 -4.1633 2.8571 C 0 0 0 0 0 0 6.3457 -3.1679 3.4283 C 0 0 0 0 0 0 6.4003 -2.5160 4.6480 N 0 0 0 0 0 0 5.4099 -1.6773 4.7005 N 0 0 0 0 0 0 -3.1503 -2.1284 1.3988 H 0 0 0 0 0 0 -2.3616 -3.5119 2.1676 H 0 0 0 0 0 0 -2.8384 -2.1204 3.1395 H 0 0 0 0 0 0 -1.5022 -0.0234 3.1067 H 0 0 0 0 0 0 0.6956 1.0238 2.6816 H 0 0 0 0 0 0 1.8228 -2.3657 0.2365 H 0 0 0 0 0 0 -0.3720 -3.3955 0.6571 H 0 0 0 0 0 0 0.3373 0.3169 -1.0539 H 0 0 0 0 0 0 -1.4947 1.9013 -1.4339 H 0 0 0 0 0 0 2.8124 3.5246 0.4442 H 0 0 0 0 0 0 0.1217 5.7679 -0.1286 H 0 0 0 0 0 0 -2.1776 4.1599 -1.2461 H 0 0 0 0 0 0 2.9049 1.6234 -2.4524 H 0 0 0 0 0 0 3.0072 -0.9990 -3.7584 H 0 0 0 0 0 0 5.2883 1.0236 -4.0326 H 0 0 0 0 0 0 5.4150 -0.5832 -3.3579 H 0 0 0 0 0 0 4.8688 -1.6066 -5.5287 H 0 0 0 0 0 0 6.2161 -0.5124 -5.7217 H 0 0 0 0 0 0 4.5325 -0.2319 -7.5554 H 0 0 0 0 0 0 4.7333 1.2413 -6.6391 H 0 0 0 0 0 0 2.4634 -0.7857 -6.3212 H 0 0 0 0 0 0 2.3245 0.8148 -7.0070 H 0 0 0 0 0 0 1.5205 0.7582 -4.6438 H 0 0 0 0 0 0 2.8685 1.8546 -4.8401 H 0 0 0 0 0 0 3.3584 -0.3395 4.2674 H 0 0 0 0 0 0 2.6669 -1.6268 3.3080 H 0 0 0 0 0 0 4.0968 -2.8211 0.8395 H 0 0 0 0 0 0 5.5637 -4.5756 -0.1455 H 0 0 0 0 0 0 7.5206 -5.4283 1.1404 H 0 0 0 0 0 0 8.0189 -4.5320 3.4112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 39 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 M END > ZINC00902610 > 9_R_8_19_11_10 > 6.09418 > 5.28909e-05 > 1 > 9_R_8_19_11_10 $$$$ ZINC00902612 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -6.7499 -0.4459 2.8723 C 0 0 0 0 0 0 -5.9087 -0.5588 1.7337 O 0 0 0 0 0 0 -5.7686 0.5419 0.9180 C 0 0 0 0 0 0 -4.9108 0.4070 -0.1911 C 0 0 0 0 0 0 -4.7075 1.4780 -1.0809 C 0 0 0 0 0 0 -5.3710 2.7076 -0.8747 C 0 0 0 0 0 0 -6.2268 2.8531 0.2379 C 0 0 0 0 0 0 -6.4261 1.7795 1.1267 C 0 0 0 0 0 0 -5.1585 3.7935 -1.7791 N 0 0 0 0 0 0 -6.0465 3.9581 -2.9627 C 0 0 1 0 0 0 -5.6307 4.6768 -3.6701 H 0 0 0 0 0 0 -6.2421 2.6503 -3.6973 C 0 0 0 0 0 0 -7.1160 1.6173 -3.2571 C 0 0 0 0 0 0 -7.2559 0.4071 -3.9647 C 0 0 0 0 0 0 -6.5158 0.2018 -5.1411 C 0 0 0 0 0 0 -5.6469 1.2032 -5.5932 C 0 0 0 0 0 0 -5.5082 2.4083 -4.8834 C 0 0 0 0 0 0 -4.9498 0.9619 -6.7326 O 0 0 0 0 0 0 -6.6131 -0.9535 -5.8636 O 0 0 0 0 0 0 -7.4359 4.5483 -2.6282 C 0 0 0 0 0 0 -7.6658 5.0298 -1.5200 O 0 0 0 0 0 0 -8.3565 4.5461 -3.6051 N 0 0 0 0 0 0 -9.7176 5.0522 -3.4861 C 0 0 0 0 0 0 -10.6373 3.9757 -2.8743 C 0 0 0 0 0 0 -12.0980 4.4506 -2.8148 C 0 0 0 0 0 0 -12.6026 4.8833 -4.2004 C 0 0 0 0 0 0 -11.6912 5.9614 -4.8078 C 0 0 0 0 0 0 -10.2308 5.4859 -4.8724 C 0 0 0 0 0 0 -4.0724 4.5965 -1.6353 C 0 0 0 0 0 0 -3.7636 5.4472 -2.4728 O 0 0 0 0 0 0 -3.1808 4.4118 -0.3906 C 0 0 0 0 0 0 -2.1495 5.4271 -0.2682 N 0 0 0 0 0 0 -0.8613 5.4228 -0.7693 C 0 0 0 0 0 0 -0.0760 4.5464 -1.5395 C 0 0 0 0 0 0 1.2454 4.9218 -1.8535 C 0 0 0 0 0 0 1.7568 6.1561 -1.3966 C 0 0 0 0 0 0 0.9529 7.0234 -0.6248 C 0 0 0 0 0 0 -0.3739 6.6635 -0.3018 C 0 0 0 0 0 0 -1.3540 7.3146 0.4275 N 0 0 0 0 0 0 -2.4156 6.5662 0.4317 N 0 0 0 0 0 0 -6.7482 -1.3906 3.4159 H 0 0 0 0 0 0 -6.3954 0.3275 3.5550 H 0 0 0 0 0 0 -7.7808 -0.2321 2.5867 H 0 0 0 0 0 0 -4.4057 -0.5328 -0.3602 H 0 0 0 0 0 0 -4.0525 1.3457 -1.9308 H 0 0 0 0 0 0 -6.7354 3.7890 0.4219 H 0 0 0 0 0 0 -7.0911 1.9333 1.9627 H 0 0 0 0 0 0 -7.6849 1.7472 -2.3462 H 0 0 0 0 0 0 -7.9270 -0.3518 -3.5907 H 0 0 0 0 0 0 -4.8206 3.1536 -5.2585 H 0 0 0 0 0 0 -5.2132 0.0920 -7.0118 H 0 0 0 0 0 0 -7.2018 -1.5841 -5.4773 H 0 0 0 0 0 0 -8.0882 4.1258 -4.4825 H 0 0 0 0 0 0 -9.7169 5.9283 -2.8330 H 0 0 0 0 0 0 -10.5788 3.0580 -3.4612 H 0 0 0 0 0 0 -10.2970 3.7215 -1.8691 H 0 0 0 0 0 0 -12.1801 5.2861 -2.1180 H 0 0 0 0 0 0 -12.7315 3.6564 -2.4182 H 0 0 0 0 0 0 -13.6238 5.2591 -4.1239 H 0 0 0 0 0 0 -12.6424 4.0183 -4.8641 H 0 0 0 0 0 0 -11.7525 6.8718 -4.2098 H 0 0 0 0 0 0 -12.0411 6.2256 -5.8064 H 0 0 0 0 0 0 -9.6046 6.2864 -5.2694 H 0 0 0 0 0 0 -10.1562 4.6555 -5.5761 H 0 0 0 0 0 0 -2.6944 3.4377 -0.4305 H 0 0 0 0 0 0 -3.7929 4.4335 0.5118 H 0 0 0 0 0 0 -0.4787 3.6076 -1.8891 H 0 0 0 0 0 0 1.8667 4.2662 -2.4469 H 0 0 0 0 0 0 2.7696 6.4418 -1.6403 H 0 0 0 0 0 0 1.3467 7.9671 -0.2783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902612 > 10_S_9_20_12_11 > 8.30619 > 6.34144e-05 > 1 > 10_S_9_20_12_11 $$$$ ZINC00902614 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -2.7257 -3.4952 1.7699 C 0 0 0 0 0 0 -2.3702 -2.2156 2.2730 O 0 0 0 0 0 0 -1.1178 -1.7258 1.9762 C 0 0 0 0 0 0 -0.7803 -0.4705 2.5184 C 0 0 0 0 0 0 0.4771 0.1096 2.2682 C 0 0 0 0 0 0 1.4201 -0.5614 1.4587 C 0 0 0 0 0 0 1.0910 -1.8217 0.9149 C 0 0 0 0 0 0 -0.1672 -2.3996 1.1703 C 0 0 0 0 0 0 2.6937 0.0373 1.2131 N 0 0 0 0 0 0 2.8996 0.8471 -0.0193 C 0 0 2 0 0 0 3.8070 1.4485 0.0494 H 0 0 0 0 0 0 1.7424 1.7882 -0.2735 C 0 0 0 0 0 0 0.4859 1.3763 -0.7986 C 0 0 0 0 0 0 -0.5704 2.2855 -1.0047 C 0 0 0 0 0 0 -0.3899 3.6422 -0.6878 C 0 0 0 0 0 0 0.8382 4.0719 -0.1690 C 0 0 0 0 0 0 1.8884 3.1612 0.0390 C 0 0 0 0 0 0 0.9691 5.3909 0.1235 O 0 0 0 0 0 0 -1.3816 4.5644 -0.8674 O 0 0 0 0 0 0 3.1354 -0.0028 -1.2890 C 0 0 0 0 0 0 3.3677 -1.2083 -1.2046 O 0 0 0 0 0 0 3.1260 0.6364 -2.4690 N 0 0 0 0 0 0 3.3448 0.0172 -3.7696 C 0 0 0 0 0 0 4.8516 -0.0457 -4.0903 C 0 0 0 0 0 0 5.1040 -0.6213 -5.4931 C 0 0 0 0 0 0 4.3435 0.1708 -6.5684 C 0 0 0 0 0 0 2.8404 0.2291 -6.2528 C 0 0 0 0 0 0 2.5869 0.8091 -4.8519 C 0 0 0 0 0 0 3.6636 0.0147 2.1657 C 0 0 0 0 0 0 4.6611 0.7367 2.1126 O 0 0 0 0 0 0 3.5275 -0.9155 3.3862 C 0 0 0 0 0 0 4.7043 -1.7523 3.5458 N 0 0 0 0 0 0 5.2276 -2.6999 2.6832 C 0 0 0 0 0 0 4.9143 -3.1911 1.4023 C 0 0 0 0 0 0 5.7300 -4.1942 0.8435 C 0 0 0 0 0 0 6.8357 -4.6907 1.5675 C 0 0 0 0 0 0 7.1346 -4.1874 2.8525 C 0 0 0 0 0 0 6.3290 -3.1796 3.4266 C 0 0 0 0 0 0 6.3989 -2.5279 4.6454 N 0 0 0 0 0 0 5.4212 -1.6749 4.7023 N 0 0 0 0 0 0 -2.0542 -4.2705 2.1414 H 0 0 0 0 0 0 -3.7330 -3.7453 2.1027 H 0 0 0 0 0 0 -2.7263 -3.5086 0.6792 H 0 0 0 0 0 0 -1.4985 0.0530 3.1325 H 0 0 0 0 0 0 0.7071 1.0791 2.6875 H 0 0 0 0 0 0 1.7971 -2.3615 0.3014 H 0 0 0 0 0 0 -0.3776 -3.3641 0.7342 H 0 0 0 0 0 0 0.3192 0.3349 -1.0383 H 0 0 0 0 0 0 -1.5096 1.9274 -1.3994 H 0 0 0 0 0 0 2.8176 3.5291 0.4513 H 0 0 0 0 0 0 0.1317 5.7840 -0.0954 H 0 0 0 0 0 0 -2.1866 4.1861 -1.1873 H 0 0 0 0 0 0 2.9235 1.6251 -2.4491 H 0 0 0 0 0 0 2.9474 -1.0005 -3.7522 H 0 0 0 0 0 0 5.2896 0.9513 -4.0245 H 0 0 0 0 0 0 5.3663 -0.6579 -3.3478 H 0 0 0 0 0 0 4.7925 -1.6666 -5.5186 H 0 0 0 0 0 0 6.1728 -0.6142 -5.7104 H 0 0 0 0 0 0 4.5015 -0.2844 -7.5471 H 0 0 0 0 0 0 4.7458 1.1830 -6.6320 H 0 0 0 0 0 0 2.4143 -0.7733 -6.3159 H 0 0 0 0 0 0 2.3257 0.8301 -7.0034 H 0 0 0 0 0 0 1.5165 0.8006 -4.6416 H 0 0 0 0 0 0 2.8978 1.8549 -4.8367 H 0 0 0 0 0 0 3.3972 -0.2964 4.2743 H 0 0 0 0 0 0 2.6703 -1.5841 3.3426 H 0 0 0 0 0 0 4.0744 -2.8016 0.8471 H 0 0 0 0 0 0 5.5104 -4.5783 -0.1426 H 0 0 0 0 0 0 7.4601 -5.4587 1.1354 H 0 0 0 0 0 0 7.9817 -4.5682 3.4030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902614 > 10_R_9_20_12_11 > 7.74389 > 9.01822e-05 > 1 > 10_R_9_20_12_11 $$$$ ZINC00902617 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -3.7700 6.7167 -3.9971 C 0 0 0 0 0 0 -2.8664 7.7033 -3.5473 C 0 0 0 0 0 0 -2.6342 7.8713 -2.1681 C 0 0 0 0 0 0 -3.3150 7.0386 -1.2605 C 0 0 0 0 0 0 -4.2257 6.0464 -1.6872 C 0 0 0 0 0 0 -4.4476 5.8922 -3.0731 C 0 0 0 0 0 0 -4.7500 5.3818 -0.5933 N 0 0 0 0 0 0 -4.2343 5.9015 0.4788 N 0 0 0 0 0 0 -3.3536 6.8765 0.1147 N 0 0 0 0 0 0 -2.6404 7.5985 1.1586 C 0 0 0 0 0 0 -1.1300 7.6927 0.8834 C 0 0 0 0 0 0 -0.6741 8.8120 0.6401 O 0 0 0 0 0 0 -0.3568 6.5757 0.9248 N 0 0 0 0 0 0 -0.8796 5.3466 1.4311 C 0 0 0 0 0 0 -0.9375 5.1301 2.8272 C 0 0 0 0 0 0 -1.4405 3.9167 3.3336 C 0 0 0 0 0 0 -1.8945 2.9187 2.4506 C 0 0 0 0 0 0 -1.8494 3.1332 1.0609 C 0 0 0 0 0 0 -1.3364 4.3408 0.5500 C 0 0 0 0 0 0 -2.3112 2.1700 0.2157 O 0 0 0 0 0 0 1.0832 6.6686 0.5597 C 0 0 1 0 0 0 1.3929 7.7069 0.4353 H 0 0 0 0 0 0 1.9705 6.0463 1.6167 C 0 0 0 0 0 0 2.1381 4.6434 1.7866 C 0 0 0 0 0 0 2.9645 4.1074 2.7937 C 0 0 0 0 0 0 3.6492 4.9729 3.6629 C 0 0 0 0 0 0 3.4989 6.3579 3.5170 C 0 0 0 0 0 0 2.6715 6.8890 2.5126 C 0 0 0 0 0 0 4.1777 7.1572 4.3788 O 0 0 0 0 0 0 4.4619 4.5052 4.6564 O 0 0 0 0 0 0 1.4112 6.0277 -0.8092 C 0 0 0 0 0 0 0.5142 5.7783 -1.6132 O 0 0 0 0 0 0 2.7026 5.8030 -1.0982 N 0 0 0 0 0 0 3.2019 5.2046 -2.3291 C 0 0 0 0 0 0 3.1358 3.6660 -2.2415 C 0 0 0 0 0 0 3.7347 3.0045 -3.4930 C 0 0 0 0 0 0 5.1744 3.4806 -3.7430 C 0 0 0 0 0 0 5.2404 5.0132 -3.8378 C 0 0 0 0 0 0 4.6461 5.6759 -2.5845 C 0 0 0 0 0 0 -3.9444 6.5906 -5.0556 H 0 0 0 0 0 0 -2.3485 8.3288 -4.2604 H 0 0 0 0 0 0 -1.9395 8.6217 -1.8192 H 0 0 0 0 0 0 -5.1394 5.1397 -3.4208 H 0 0 0 0 0 0 -2.8215 7.1332 2.1279 H 0 0 0 0 0 0 -3.0596 8.6032 1.2139 H 0 0 0 0 0 0 -0.5806 5.8861 3.5130 H 0 0 0 0 0 0 -1.4788 3.7489 4.4000 H 0 0 0 0 0 0 -2.2873 1.9898 2.8383 H 0 0 0 0 0 0 -1.3130 4.5050 -0.5177 H 0 0 0 0 0 0 -2.4509 2.4864 -0.6647 H 0 0 0 0 0 0 1.6116 3.9566 1.1375 H 0 0 0 0 0 0 3.0575 3.0356 2.8888 H 0 0 0 0 0 0 2.5741 7.9630 2.4378 H 0 0 0 0 0 0 4.6507 6.5659 4.9537 H 0 0 0 0 0 0 4.4882 3.5613 4.7001 H 0 0 0 0 0 0 3.3752 6.0306 -0.3808 H 0 0 0 0 0 0 2.5812 5.5370 -3.1648 H 0 0 0 0 0 0 3.6723 3.3193 -1.3572 H 0 0 0 0 0 0 2.1006 3.3427 -2.1205 H 0 0 0 0 0 0 3.1153 3.2397 -4.3598 H 0 0 0 0 0 0 3.7137 1.9194 -3.3860 H 0 0 0 0 0 0 5.5599 3.0338 -4.6605 H 0 0 0 0 0 0 5.8218 3.1334 -2.9365 H 0 0 0 0 0 0 4.6956 5.3488 -4.7215 H 0 0 0 0 0 0 6.2740 5.3336 -3.9738 H 0 0 0 0 0 0 4.6709 6.7605 -2.6998 H 0 0 0 0 0 0 5.2743 5.4407 -1.7241 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00902617 > 21_S_13_31_23_22 > 1.21026 > 6.76391e-05 > 1 > 21_S_13_31_23_22 $$$$ ZINC00902619 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.0630 0.4549 0.1324 C 0 0 0 0 0 0 -1.4503 0.6405 0.3173 C 0 0 0 0 0 0 -2.0809 1.7940 -0.1885 C 0 0 0 0 0 0 -1.3030 2.7433 -0.8768 C 0 0 0 0 0 0 0.0858 2.5793 -1.0763 C 0 0 0 0 0 0 0.7024 1.4183 -0.5602 C 0 0 0 0 0 0 0.5952 3.6583 -1.7775 N 0 0 0 0 0 0 -0.3844 4.4726 -2.0303 N 0 0 0 0 0 0 -1.5308 3.9546 -1.5064 N 0 0 0 0 0 0 -2.7678 4.7063 -1.6298 C 0 0 0 0 0 0 -3.8294 3.9095 -2.4114 C 0 0 0 0 0 0 -3.5144 3.4837 -3.5242 O 0 0 0 0 0 0 -5.0679 3.7234 -1.8830 N 0 0 0 0 0 0 -5.5074 4.5020 -0.7689 C 0 0 0 0 0 0 -5.4958 3.9669 0.5386 C 0 0 0 0 0 0 -5.9338 4.7488 1.6242 C 0 0 0 0 0 0 -6.3874 6.0643 1.4103 C 0 0 0 0 0 0 -6.4020 6.6029 0.1107 C 0 0 0 0 0 0 -5.9562 5.8271 -0.9771 C 0 0 0 0 0 0 -6.8530 7.8742 -0.0846 O 0 0 0 0 0 0 -6.0379 2.8416 -2.5887 C 0 0 2 0 0 0 -5.6628 2.5420 -3.5682 H 0 0 0 0 0 0 -7.3697 3.5293 -2.7959 C 0 0 0 0 0 0 -8.3504 3.6841 -1.7765 C 0 0 0 0 0 0 -9.5670 4.3557 -2.0080 C 0 0 0 0 0 0 -9.8318 4.8934 -3.2785 C 0 0 0 0 0 0 -8.8813 4.7549 -4.2980 C 0 0 0 0 0 0 -7.6679 4.0856 -4.0630 C 0 0 0 0 0 0 -9.1760 5.2934 -5.5084 O 0 0 0 0 0 0 -10.9931 5.5575 -3.5545 O 0 0 0 0 0 0 -6.2821 1.4955 -1.8693 C 0 0 0 0 0 0 -5.5742 1.1500 -0.9239 O 0 0 0 0 0 0 -7.2595 0.7108 -2.3486 N 0 0 0 0 0 0 -7.6311 -0.5953 -1.8204 C 0 0 0 0 0 0 -6.7619 -1.7003 -2.4536 C 0 0 0 0 0 0 -7.1892 -3.0963 -1.9725 C 0 0 0 0 0 0 -8.6819 -3.3476 -2.2389 C 0 0 0 0 0 0 -9.5496 -2.2498 -1.6031 C 0 0 0 0 0 0 -9.1260 -0.8538 -2.0876 C 0 0 0 0 0 0 0.4170 -0.4315 0.5203 H 0 0 0 0 0 0 -2.0320 -0.1037 0.8425 H 0 0 0 0 0 0 -3.1434 1.9341 -0.0576 H 0 0 0 0 0 0 1.7629 1.2726 -0.7012 H 0 0 0 0 0 0 -3.0716 4.9788 -0.6213 H 0 0 0 0 0 0 -2.5767 5.6379 -2.1632 H 0 0 0 0 0 0 -5.1509 2.9595 0.7228 H 0 0 0 0 0 0 -5.9235 4.3387 2.6237 H 0 0 0 0 0 0 -6.7264 6.6614 2.2448 H 0 0 0 0 0 0 -5.9748 6.2337 -1.9784 H 0 0 0 0 0 0 -6.8563 8.1494 -0.9886 H 0 0 0 0 0 0 -8.1624 3.2940 -0.7853 H 0 0 0 0 0 0 -10.2795 4.4562 -1.2026 H 0 0 0 0 0 0 -6.9545 4.0086 -4.8717 H 0 0 0 0 0 0 -10.0386 5.6815 -5.4116 H 0 0 0 0 0 0 -11.5687 5.6255 -2.8075 H 0 0 0 0 0 0 -7.7964 1.0719 -3.1232 H 0 0 0 0 0 0 -7.4731 -0.6017 -0.7392 H 0 0 0 0 0 0 -6.8337 -1.6552 -3.5412 H 0 0 0 0 0 0 -5.7114 -1.5366 -2.2072 H 0 0 0 0 0 0 -6.9864 -3.1906 -0.9047 H 0 0 0 0 0 0 -6.5881 -3.8597 -2.4676 H 0 0 0 0 0 0 -8.9703 -4.3241 -1.8474 H 0 0 0 0 0 0 -8.8621 -3.3827 -3.3144 H 0 0 0 0 0 0 -9.4656 -2.3007 -0.5166 H 0 0 0 0 0 0 -10.6003 -2.4229 -1.8389 H 0 0 0 0 0 0 -9.7320 -0.0954 -1.5897 H 0 0 0 0 0 0 -9.3358 -0.7672 -3.1548 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00902619 > 21_R_13_31_23_22 > 4.34316 > 7.75292e-05 > 1 > 21_R_13_31_23_22 $$$$ ZINC00902638 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -3.8153 -6.5010 -1.6298 C 0 0 0 0 0 0 -4.0329 -5.7592 -0.4482 C 0 0 0 0 0 0 -3.4231 -4.4996 -0.2840 C 0 0 0 0 0 0 -2.6029 -4.0076 -1.3152 C 0 0 0 0 0 0 -2.3709 -4.7291 -2.5073 C 0 0 0 0 0 0 -2.9890 -5.9902 -2.6547 C 0 0 0 0 0 0 -1.5289 -4.0124 -3.3401 N 0 0 0 0 0 0 -1.2355 -2.8936 -2.7488 N 0 0 0 0 0 0 -1.8559 -2.8655 -1.5353 N 0 0 0 0 0 0 -1.6655 -1.7172 -0.6667 C 0 0 0 0 0 0 -2.7192 -0.6115 -0.8797 C 0 0 0 0 0 0 -3.6822 -0.8345 -1.6166 O 0 0 0 0 0 0 -2.5621 0.5673 -0.2234 N 0 0 0 0 0 0 -1.5427 0.7053 0.7686 C 0 0 0 0 0 0 -1.7803 0.2336 2.0900 C 0 0 0 0 0 0 -0.7902 0.3560 3.0903 C 0 0 0 0 0 0 0.4293 0.9513 2.7337 C 0 0 0 0 0 0 0.6674 1.4056 1.4534 C 0 0 0 0 0 0 -0.2975 1.2983 0.4399 C 0 0 0 0 0 0 1.9168 1.9294 1.3825 O 0 0 0 0 0 0 2.4667 1.7881 2.6670 C 0 0 0 0 0 0 1.5205 1.1777 3.5072 O 0 0 0 0 0 0 -3.5487 1.6628 -0.4301 C 0 0 1 0 0 0 -4.4051 1.3184 -1.0113 H 0 0 0 0 0 0 -4.0700 2.1976 0.8858 C 0 0 0 0 0 0 -3.3455 3.0938 1.7206 C 0 0 0 0 0 0 -3.8637 3.5538 2.9473 C 0 0 0 0 0 0 -5.1312 3.1207 3.3710 C 0 0 0 0 0 0 -5.8619 2.2354 2.5682 C 0 0 0 0 0 0 -5.3414 1.7778 1.3455 C 0 0 0 0 0 0 -7.0802 1.8402 3.0175 O 0 0 0 0 0 0 -5.6788 3.5348 4.5521 O 0 0 0 0 0 0 -2.9985 2.8468 -1.2577 C 0 0 0 0 0 0 -1.9199 2.7584 -1.8419 O 0 0 0 0 0 0 -3.7607 3.9488 -1.3377 N 0 0 0 0 0 0 -3.4145 5.1648 -2.0617 C 0 0 0 0 0 0 -2.5191 6.0699 -1.1909 C 0 0 0 0 0 0 -2.2070 7.3995 -1.8962 C 0 0 0 0 0 0 -3.4947 8.1306 -2.3076 C 0 0 0 0 0 0 -4.3841 7.2323 -3.1816 C 0 0 0 0 0 0 -4.7011 5.9042 -2.4755 C 0 0 0 0 0 0 -4.2855 -7.4655 -1.7535 H 0 0 0 0 0 0 -4.6701 -6.1564 0.3291 H 0 0 0 0 0 0 -3.5880 -3.9216 0.6129 H 0 0 0 0 0 0 -2.8260 -6.5593 -3.5577 H 0 0 0 0 0 0 -0.6664 -1.3158 -0.8410 H 0 0 0 0 0 0 -1.7016 -2.0642 0.3654 H 0 0 0 0 0 0 -2.7328 -0.2110 2.3436 H 0 0 0 0 0 0 -0.9628 0.0071 4.0977 H 0 0 0 0 0 0 -0.0808 1.6591 -0.5554 H 0 0 0 0 0 0 2.7297 2.7700 3.0625 H 0 0 0 0 0 0 3.3633 1.1692 2.6144 H 0 0 0 0 0 0 -2.3617 3.4302 1.4219 H 0 0 0 0 0 0 -3.2772 4.2305 3.5508 H 0 0 0 0 0 0 -5.9312 1.0882 0.7578 H 0 0 0 0 0 0 -7.1980 2.2797 3.8523 H 0 0 0 0 0 0 -5.1159 4.1184 5.0379 H 0 0 0 0 0 0 -4.6286 3.9415 -0.8229 H 0 0 0 0 0 0 -2.8681 4.8965 -2.9693 H 0 0 0 0 0 0 -3.0086 6.2722 -0.2373 H 0 0 0 0 0 0 -1.5855 5.5560 -0.9559 H 0 0 0 0 0 0 -1.5969 7.2070 -2.7800 H 0 0 0 0 0 0 -1.6089 8.0356 -1.2429 H 0 0 0 0 0 0 -3.2467 9.0461 -2.8463 H 0 0 0 0 0 0 -4.0442 8.4375 -1.4165 H 0 0 0 0 0 0 -3.8818 7.0309 -4.1291 H 0 0 0 0 0 0 -5.3100 7.7526 -3.4292 H 0 0 0 0 0 0 -5.2985 5.2742 -3.1363 H 0 0 0 0 0 0 -5.3168 6.1046 -1.5974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 41 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC00902638 > 23_S_13_33_25_24 > 19.5199 > 6.38608e-05 > 1 > 23_S_13_33_25_24 $$$$ ZINC00902641 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -1.6328 -0.2923 1.6911 C 0 0 0 0 0 0 -2.9306 0.2182 1.4710 C 0 0 0 0 0 0 -3.1051 1.4086 0.7386 C 0 0 0 0 0 0 -1.9674 2.0659 0.2355 C 0 0 0 0 0 0 -0.6590 1.5744 0.4408 C 0 0 0 0 0 0 -0.5020 0.3812 1.1797 C 0 0 0 0 0 0 0.2631 2.4154 -0.1575 N 0 0 0 0 0 0 -0.3866 3.3870 -0.7239 N 0 0 0 0 0 0 -1.7200 3.2070 -0.5071 N 0 0 0 0 0 0 -2.6598 4.1900 -1.0171 C 0 0 0 0 0 0 -3.6286 3.5586 -2.0346 C 0 0 0 0 0 0 -3.1345 2.9646 -2.9948 O 0 0 0 0 0 0 -4.9717 3.6899 -1.8693 N 0 0 0 0 0 0 -5.5012 4.6505 -0.9539 C 0 0 0 0 0 0 -5.5023 6.0275 -1.3127 C 0 0 0 0 0 0 -6.0194 7.0040 -0.4322 C 0 0 0 0 0 0 -6.5247 6.5692 0.8023 C 0 0 0 0 0 0 -6.5231 5.2366 1.1572 C 0 0 0 0 0 0 -6.0174 4.2447 0.3031 C 0 0 0 0 0 0 -7.0630 5.0952 2.3937 O 0 0 0 0 0 0 -7.4018 6.3912 2.8160 C 0 0 0 0 0 0 -7.0670 7.3061 1.8039 O 0 0 0 0 0 0 -5.8932 2.9626 -2.7850 C 0 0 2 0 0 0 -5.3499 2.5036 -3.6120 H 0 0 0 0 0 0 -6.9389 3.8831 -3.3762 C 0 0 0 0 0 0 -8.0850 4.3413 -2.6683 C 0 0 0 0 0 0 -9.0244 5.2124 -3.2545 C 0 0 0 0 0 0 -8.8355 5.6490 -4.5763 C 0 0 0 0 0 0 -7.7138 5.2131 -5.2931 C 0 0 0 0 0 0 -6.7773 4.3462 -4.7042 C 0 0 0 0 0 0 -7.5696 5.6604 -6.5664 O 0 0 0 0 0 0 -9.7154 6.4941 -5.1910 O 0 0 0 0 0 0 -6.6086 1.7664 -2.1167 C 0 0 0 0 0 0 -6.2534 1.3603 -1.0108 O 0 0 0 0 0 0 -7.5896 1.1691 -2.8108 N 0 0 0 0 0 0 -8.3678 0.0229 -2.3597 C 0 0 0 0 0 0 -7.6452 -1.2924 -2.7133 C 0 0 0 0 0 0 -8.4851 -2.5182 -2.3197 C 0 0 0 0 0 0 -9.8826 -2.4676 -2.9574 C 0 0 0 0 0 0 -10.6061 -1.1593 -2.6006 C 0 0 0 0 0 0 -9.7689 0.0671 -2.9984 C 0 0 0 0 0 0 -1.5029 -1.2062 2.2520 H 0 0 0 0 0 0 -3.7929 -0.3051 1.8592 H 0 0 0 0 0 0 -4.0968 1.7966 0.5601 H 0 0 0 0 0 0 0.4890 -0.0127 1.3485 H 0 0 0 0 0 0 -3.1504 4.6331 -0.1530 H 0 0 0 0 0 0 -2.1143 4.9924 -1.5147 H 0 0 0 0 0 0 -5.1189 6.3377 -2.2750 H 0 0 0 0 0 0 -6.0301 8.0508 -0.6977 H 0 0 0 0 0 0 -6.0278 3.2110 0.6145 H 0 0 0 0 0 0 -8.4723 6.4427 3.0182 H 0 0 0 0 0 0 -6.8514 6.6343 3.7258 H 0 0 0 0 0 0 -8.2461 4.0286 -1.6456 H 0 0 0 0 0 0 -9.8774 5.5388 -2.6782 H 0 0 0 0 0 0 -5.9190 4.0400 -5.2859 H 0 0 0 0 0 0 -8.3171 6.2266 -6.7232 H 0 0 0 0 0 0 -10.4293 6.7586 -4.6309 H 0 0 0 0 0 0 -7.8212 1.5684 -3.7084 H 0 0 0 0 0 0 -8.4870 0.0766 -1.2749 H 0 0 0 0 0 0 -7.4342 -1.3271 -3.7830 H 0 0 0 0 0 0 -6.6794 -1.3356 -2.2072 H 0 0 0 0 0 0 -8.5789 -2.5609 -1.2336 H 0 0 0 0 0 0 -7.9710 -3.4322 -2.6194 H 0 0 0 0 0 0 -10.4737 -3.3226 -2.6263 H 0 0 0 0 0 0 -9.7950 -2.5561 -4.0413 H 0 0 0 0 0 0 -10.8063 -1.1329 -1.5285 H 0 0 0 0 0 0 -11.5770 -1.1241 -3.0960 H 0 0 0 0 0 0 -10.2893 0.9774 -2.6970 H 0 0 0 0 0 0 -9.6835 0.1039 -4.0855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 41 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC00902641 > 23_R_13_33_25_24 > 18.7892 > 7.02328e-05 > 1 > 23_R_13_33_25_24 $$$$ ZINC00902649 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -6.8206 -0.5922 2.8713 C 0 0 0 0 0 0 -5.9876 -0.7568 1.6050 C 0 0 0 0 0 0 -5.5190 -1.8637 1.3452 O 0 0 0 0 0 0 -5.7845 0.4434 0.7431 C 0 0 0 0 0 0 -4.9792 0.3321 -0.4129 C 0 0 0 0 0 0 -4.7711 1.4423 -1.2528 C 0 0 0 0 0 0 -5.3753 2.6833 -0.9534 C 0 0 0 0 0 0 -6.1746 2.8030 0.2035 C 0 0 0 0 0 0 -6.3792 1.6919 1.0441 C 0 0 0 0 0 0 -5.1575 3.8076 -1.8084 N 0 0 0 0 0 0 -6.0788 4.0615 -2.9501 C 0 0 1 0 0 0 -5.6706 4.8149 -3.6250 H 0 0 0 0 0 0 -6.3225 2.8056 -3.7569 C 0 0 0 0 0 0 -7.2057 1.7648 -3.3557 C 0 0 0 0 0 0 -7.3895 0.6028 -4.1309 C 0 0 0 0 0 0 -6.6856 0.4555 -5.3378 C 0 0 0 0 0 0 -5.8089 1.4660 -5.7530 C 0 0 0 0 0 0 -5.6260 2.6226 -4.9758 C 0 0 0 0 0 0 -5.1479 1.2815 -6.9240 O 0 0 0 0 0 0 -6.8255 -0.6517 -6.1256 O 0 0 0 0 0 0 -7.4451 4.6565 -2.5382 C 0 0 0 0 0 0 -7.6344 5.0700 -1.3953 O 0 0 0 0 0 0 -8.3921 4.7353 -3.4863 N 0 0 0 0 0 0 -9.7379 5.2601 -3.2967 C 0 0 0 0 0 0 -10.6641 4.1656 -2.7282 C 0 0 0 0 0 0 -12.1119 4.6652 -2.5971 C 0 0 0 0 0 0 -12.6444 5.1956 -3.9376 C 0 0 0 0 0 0 -11.7263 6.2916 -4.5013 C 0 0 0 0 0 0 -10.2790 5.7918 -4.6375 C 0 0 0 0 0 0 -4.0432 4.5699 -1.6596 C 0 0 0 0 0 0 -3.7403 5.4610 -2.4562 O 0 0 0 0 0 0 -3.1124 4.2860 -0.4632 C 0 0 0 0 0 0 -2.0395 5.2556 -0.3283 N 0 0 0 0 0 0 -0.7734 5.2342 -0.8825 C 0 0 0 0 0 0 -0.0532 4.3759 -1.7327 C 0 0 0 0 0 0 1.2678 4.7215 -2.0805 C 0 0 0 0 0 0 1.8435 5.9086 -1.5773 C 0 0 0 0 0 0 1.1045 6.7583 -0.7252 C 0 0 0 0 0 0 -0.2210 6.4279 -0.3674 C 0 0 0 0 0 0 -1.1458 7.0704 0.4378 N 0 0 0 0 0 0 -2.2341 6.3613 0.4447 N 0 0 0 0 0 0 -7.8383 -0.2949 2.6205 H 0 0 0 0 0 0 -6.8626 -1.5348 3.4167 H 0 0 0 0 0 0 -6.3778 0.1611 3.5221 H 0 0 0 0 0 0 -4.5170 -0.6136 -0.6627 H 0 0 0 0 0 0 -4.1592 1.3322 -2.1378 H 0 0 0 0 0 0 -6.6355 3.7478 0.4568 H 0 0 0 0 0 0 -7.0011 1.8211 1.9176 H 0 0 0 0 0 0 -7.7468 1.8501 -2.4229 H 0 0 0 0 0 0 -8.0658 -0.1648 -3.7851 H 0 0 0 0 0 0 -4.9332 3.3759 -5.3242 H 0 0 0 0 0 0 -5.4356 0.4351 -7.2475 H 0 0 0 0 0 0 -7.4095 -1.2980 -5.7583 H 0 0 0 0 0 0 -8.1569 4.3676 -4.3963 H 0 0 0 0 0 0 -9.7002 6.0926 -2.5897 H 0 0 0 0 0 0 -10.6419 3.2864 -3.3736 H 0 0 0 0 0 0 -10.3023 3.8409 -1.7514 H 0 0 0 0 0 0 -12.1566 5.4560 -1.8468 H 0 0 0 0 0 0 -12.7517 3.8604 -2.2336 H 0 0 0 0 0 0 -13.6546 5.5865 -3.8083 H 0 0 0 0 0 0 -12.7213 4.3758 -4.6533 H 0 0 0 0 0 0 -11.7512 7.1632 -3.8454 H 0 0 0 0 0 0 -12.0973 6.6261 -5.4708 H 0 0 0 0 0 0 -9.6464 6.6032 -5.0008 H 0 0 0 0 0 0 -10.2419 5.0067 -5.3942 H 0 0 0 0 0 0 -2.6648 3.2988 -0.5744 H 0 0 0 0 0 0 -3.6884 4.2801 0.4628 H 0 0 0 0 0 0 -0.5048 3.4736 -2.1169 H 0 0 0 0 0 0 1.8396 4.0793 -2.7352 H 0 0 0 0 0 0 2.8558 6.1716 -1.8471 H 0 0 0 0 0 0 1.5473 7.6660 -0.3435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 41 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC00902649 > 11_S_10_21_13_12 > 12.4071 > 7.07855e-05 > 1 > 11_S_10_21_13_12 $$$$ ZINC00902651 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -7.2585 2.8124 -3.7103 C 0 0 0 0 0 0 -6.4703 1.5355 -3.4399 C 0 0 0 0 0 0 -6.6716 0.5549 -4.1538 O 0 0 0 0 0 0 -5.4910 1.5464 -2.3149 C 0 0 0 0 0 0 -4.7871 0.3611 -2.0036 C 0 0 0 0 0 0 -3.8498 0.3341 -0.9536 C 0 0 0 0 0 0 -3.5987 1.4995 -0.1984 C 0 0 0 0 0 0 -4.3007 2.6872 -0.5019 C 0 0 0 0 0 0 -5.2380 2.7115 -1.5523 C 0 0 0 0 0 0 -2.6501 1.4939 0.8695 N 0 0 0 0 0 0 -1.2069 1.7036 0.5707 C 0 0 2 0 0 0 -0.6543 1.9902 1.4664 H 0 0 0 0 0 0 -0.9990 2.7881 -0.4644 C 0 0 0 0 0 0 -1.2004 2.6022 -1.8607 C 0 0 0 0 0 0 -1.0068 3.6454 -2.7876 C 0 0 0 0 0 0 -0.6060 4.9125 -2.3323 C 0 0 0 0 0 0 -0.4069 5.1218 -0.9616 C 0 0 0 0 0 0 -0.6014 4.0788 -0.0398 C 0 0 0 0 0 0 -0.0230 6.3619 -0.5651 O 0 0 0 0 0 0 -0.4045 5.9577 -3.1886 O 0 0 0 0 0 0 -0.4851 0.4225 0.0939 C 0 0 0 0 0 0 -1.0371 -0.6748 0.1665 O 0 0 0 0 0 0 0.7733 0.5558 -0.3528 N 0 0 0 0 0 0 1.6213 -0.5294 -0.8286 C 0 0 0 0 0 0 2.3647 -1.1893 0.3500 C 0 0 0 0 0 0 3.3275 -2.2848 -0.1357 C 0 0 0 0 0 0 4.3177 -1.7387 -1.1765 C 0 0 0 0 0 0 3.5775 -1.0858 -2.3547 C 0 0 0 0 0 0 2.6180 0.0133 -1.8702 C 0 0 0 0 0 0 -3.0660 1.4774 2.1636 C 0 0 0 0 0 0 -2.3208 1.7635 3.1027 O 0 0 0 0 0 0 -4.5269 1.1240 2.5003 C 0 0 0 0 0 0 -4.5959 0.0533 3.4791 N 0 0 0 0 0 0 -4.1647 -1.2570 3.3708 C 0 0 0 0 0 0 -3.5141 -2.0344 2.3951 C 0 0 0 0 0 0 -3.2338 -3.3846 2.6819 C 0 0 0 0 0 0 -3.6075 -3.9349 3.9272 C 0 0 0 0 0 0 -4.2611 -3.1402 4.8942 C 0 0 0 0 0 0 -4.5473 -1.7839 4.6244 C 0 0 0 0 0 0 -5.1675 -0.8049 5.3812 N 0 0 0 0 0 0 -5.1871 0.2906 4.6839 N 0 0 0 0 0 0 -6.5854 3.6228 -3.9879 H 0 0 0 0 0 0 -7.9596 2.6524 -4.5292 H 0 0 0 0 0 0 -7.8247 3.1037 -2.8262 H 0 0 0 0 0 0 -4.9658 -0.5410 -2.5735 H 0 0 0 0 0 0 -3.3330 -0.5897 -0.7380 H 0 0 0 0 0 0 -4.1100 3.5905 0.0614 H 0 0 0 0 0 0 -5.7492 3.6397 -1.7608 H 0 0 0 0 0 0 -1.5217 1.6393 -2.2339 H 0 0 0 0 0 0 -1.1738 3.4595 -3.8381 H 0 0 0 0 0 0 -0.4458 4.2811 1.0107 H 0 0 0 0 0 0 0.0362 6.8773 -1.3617 H 0 0 0 0 0 0 -0.5547 5.7309 -4.0939 H 0 0 0 0 0 0 1.1494 1.4919 -0.3844 H 0 0 0 0 0 0 0.9975 -1.2830 -1.3155 H 0 0 0 0 0 0 2.9246 -0.4370 0.9072 H 0 0 0 0 0 0 1.6469 -1.6203 1.0501 H 0 0 0 0 0 0 2.7547 -3.1057 -0.5698 H 0 0 0 0 0 0 3.8705 -2.7042 0.7121 H 0 0 0 0 0 0 4.9581 -2.5440 -1.5390 H 0 0 0 0 0 0 4.9786 -1.0087 -0.7069 H 0 0 0 0 0 0 3.0166 -1.8459 -2.9005 H 0 0 0 0 0 0 4.2965 -0.6681 -3.0603 H 0 0 0 0 0 0 2.0793 0.4290 -2.7229 H 0 0 0 0 0 0 3.1992 0.8311 -1.4413 H 0 0 0 0 0 0 -5.0131 2.0149 2.8988 H 0 0 0 0 0 0 -5.1139 0.8027 1.6423 H 0 0 0 0 0 0 -3.2213 -1.6073 1.4476 H 0 0 0 0 0 0 -2.7279 -3.9961 1.9482 H 0 0 0 0 0 0 -3.3898 -4.9704 4.1441 H 0 0 0 0 0 0 -4.5444 -3.5639 5.8461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 41 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC00902651 > 11_R_10_21_13_12 > 12.156 > 9.25805e-05 > 1 > 11_R_10_21_13_12 $$$$ ZINC00902658 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.0764 -0.7630 0.7234 C 0 0 0 0 0 0 -0.6355 0.1274 1.7376 O 0 0 0 0 0 0 -1.3297 0.1566 2.9266 C 0 0 0 0 0 0 -2.4509 -0.6603 3.2156 C 0 0 0 0 0 0 -3.1026 -0.5614 4.4598 C 0 0 0 0 0 0 -2.6454 0.3508 5.4275 C 0 0 0 0 0 0 -1.5265 1.1687 5.1545 C 0 0 0 0 0 0 -0.8789 1.0660 3.9038 C 0 0 0 0 0 0 -1.0693 2.0988 6.1386 N 0 0 0 0 0 0 -0.0242 1.6903 7.1167 C 0 0 1 0 0 0 0.0269 2.3877 7.9537 H 0 0 0 0 0 0 -0.2961 0.3126 7.6808 C 0 0 0 0 0 0 -0.0312 -0.8974 6.9803 C 0 0 0 0 0 0 -0.3120 -2.1595 7.5396 C 0 0 0 0 0 0 -0.8732 -2.2394 8.8250 C 0 0 0 0 0 0 -1.1481 -1.0619 9.5323 C 0 0 0 0 0 0 -0.8668 0.1956 8.9710 C 0 0 0 0 0 0 -1.6933 -1.1854 10.7691 O 0 0 0 0 0 0 -1.1655 -3.4375 9.4128 O 0 0 0 0 0 0 1.4088 1.7118 6.5368 C 0 0 0 0 0 0 1.6398 2.2456 5.4533 O 0 0 0 0 0 0 2.3835 1.1640 7.2797 N 0 0 0 0 0 0 3.7887 1.0838 6.9032 C 0 0 0 0 0 0 4.0323 -0.1439 6.0016 C 0 0 0 0 0 0 5.5218 -0.3032 5.6575 C 0 0 0 0 0 0 6.3854 -0.3720 6.9269 C 0 0 0 0 0 0 6.1492 0.8547 7.8221 C 0 0 0 0 0 0 4.6605 1.0124 8.1713 C 0 0 0 0 0 0 -1.6819 3.3036 6.2731 C 0 0 0 0 0 0 -1.4467 4.0637 7.2151 O 0 0 0 0 0 0 -2.7329 3.7144 5.2220 C 0 0 0 0 0 0 -3.2041 5.0786 5.3850 N 0 0 0 0 0 0 -4.2634 5.5481 6.1388 C 0 0 0 0 0 0 -5.2293 4.9843 6.9916 C 0 0 0 0 0 0 -6.1764 5.8349 7.5959 C 0 0 0 0 0 0 -6.1438 7.2232 7.3404 C 0 0 0 0 0 0 -5.1659 7.7711 6.4816 C 0 0 0 0 0 0 -4.2085 6.9334 5.8685 C 0 0 0 0 0 0 -3.1658 7.2070 5.0001 N 0 0 0 0 0 0 -2.5668 6.0874 4.7259 N 0 0 0 0 0 0 -2.0964 -0.5367 0.4099 H 0 0 0 0 0 0 -1.0201 -1.8014 1.0527 H 0 0 0 0 0 0 -0.4330 -0.6594 -0.1502 H 0 0 0 0 0 0 -2.8310 -1.3717 2.4987 H 0 0 0 0 0 0 -3.9550 -1.1901 4.6729 H 0 0 0 0 0 0 -3.1465 0.4113 6.3839 H 0 0 0 0 0 0 -0.0268 1.6912 3.6767 H 0 0 0 0 0 0 0.3879 -0.8599 5.9836 H 0 0 0 0 0 0 -0.0970 -3.0517 6.9705 H 0 0 0 0 0 0 -1.1002 1.0821 9.5441 H 0 0 0 0 0 0 -1.7849 -2.1205 10.9142 H 0 0 0 0 0 0 -0.9525 -4.1798 8.8678 H 0 0 0 0 0 0 2.1076 0.7426 8.1540 H 0 0 0 0 0 0 4.0622 1.9864 6.3511 H 0 0 0 0 0 0 3.6767 -1.0476 6.4982 H 0 0 0 0 0 0 3.4550 -0.0505 5.0802 H 0 0 0 0 0 0 5.8436 0.5373 5.0408 H 0 0 0 0 0 0 5.6705 -1.2003 5.0555 H 0 0 0 0 0 0 7.4401 -0.4377 6.6562 H 0 0 0 0 0 0 6.1529 -1.2825 7.4811 H 0 0 0 0 0 0 6.5015 1.7528 7.3125 H 0 0 0 0 0 0 6.7387 0.7684 8.7355 H 0 0 0 0 0 0 4.5209 1.9124 8.7721 H 0 0 0 0 0 0 4.3484 0.1723 8.7934 H 0 0 0 0 0 0 -2.3141 3.6116 4.2201 H 0 0 0 0 0 0 -3.5938 3.0499 5.2848 H 0 0 0 0 0 0 -5.2412 3.9223 7.1852 H 0 0 0 0 0 0 -6.9258 5.4251 8.2579 H 0 0 0 0 0 0 -6.8699 7.8730 7.8065 H 0 0 0 0 0 0 -5.1427 8.8334 6.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902658 > 10_S_9_20_12_11 > 10.5522 > 5.63703e-05 > 1 > 10_S_9_20_12_11 $$$$ ZINC00902660 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -7.1718 8.7874 0.6733 C 0 0 0 0 0 0 -6.7546 7.9342 -0.3823 O 0 0 0 0 0 0 -6.3507 6.6565 -0.0648 C 0 0 0 0 0 0 -6.3457 6.1231 1.2476 C 0 0 0 0 0 0 -5.9156 4.8022 1.4771 C 0 0 0 0 0 0 -5.4880 3.9982 0.4052 C 0 0 0 0 0 0 -5.4905 4.5148 -0.9083 C 0 0 0 0 0 0 -5.9188 5.8434 -1.1306 C 0 0 0 0 0 0 -5.0512 3.7215 -2.0125 N 0 0 0 0 0 0 -6.0110 2.8047 -2.6875 C 0 0 2 0 0 0 -5.6168 2.4525 -3.6414 H 0 0 0 0 0 0 -7.3370 3.4804 -2.9594 C 0 0 0 0 0 0 -8.3186 3.7311 -1.9607 C 0 0 0 0 0 0 -9.5347 4.3782 -2.2564 C 0 0 0 0 0 0 -9.7992 4.7903 -3.5731 C 0 0 0 0 0 0 -8.8486 4.5537 -4.5742 C 0 0 0 0 0 0 -7.6342 3.9127 -4.2743 C 0 0 0 0 0 0 -9.1460 4.9667 -5.8325 O 0 0 0 0 0 0 -10.9623 5.4213 -3.9129 O 0 0 0 0 0 0 -6.2697 1.4920 -1.9127 C 0 0 0 0 0 0 -5.5330 1.1536 -0.9869 O 0 0 0 0 0 0 -7.2881 0.7215 -2.3255 N 0 0 0 0 0 0 -7.6772 -0.5545 -1.7399 C 0 0 0 0 0 0 -6.8699 -1.7062 -2.3716 C 0 0 0 0 0 0 -7.3198 -3.0719 -1.8282 C 0 0 0 0 0 0 -8.8294 -3.2831 -2.0254 C 0 0 0 0 0 0 -9.6354 -2.1385 -1.3909 C 0 0 0 0 0 0 -9.1893 -0.7727 -1.9373 C 0 0 0 0 0 0 -3.8185 3.9122 -2.5538 C 0 0 0 0 0 0 -3.4971 3.4488 -3.6499 O 0 0 0 0 0 0 -2.7686 4.7585 -1.8089 C 0 0 0 0 0 0 -1.5216 4.0308 -1.6465 N 0 0 0 0 0 0 -1.2815 2.8442 -0.9753 C 0 0 0 0 0 0 -2.0521 1.9029 -0.2681 C 0 0 0 0 0 0 -1.4084 0.7779 0.2834 C 0 0 0 0 0 0 -0.0154 0.6124 0.1249 C 0 0 0 0 0 0 0.7428 1.5677 -0.5867 C 0 0 0 0 0 0 0.1131 2.7000 -1.1485 C 0 0 0 0 0 0 0.6139 3.7660 -1.8753 N 0 0 0 0 0 0 -0.3762 4.5538 -2.1681 N 0 0 0 0 0 0 -7.4469 9.7589 0.2629 H 0 0 0 0 0 0 -8.0468 8.3871 1.1871 H 0 0 0 0 0 0 -6.3704 8.9498 1.3953 H 0 0 0 0 0 0 -6.6659 6.7072 2.0967 H 0 0 0 0 0 0 -5.9114 4.4036 2.4814 H 0 0 0 0 0 0 -5.1551 2.9904 0.6064 H 0 0 0 0 0 0 -5.9315 6.2471 -2.1335 H 0 0 0 0 0 0 -8.1322 3.4327 -0.9380 H 0 0 0 0 0 0 -10.2484 4.5543 -1.4654 H 0 0 0 0 0 0 -6.9206 3.7585 -5.0716 H 0 0 0 0 0 0 -10.0024 5.3744 -5.7696 H 0 0 0 0 0 0 -11.5253 5.5847 -3.1716 H 0 0 0 0 0 0 -7.8437 1.0751 -3.0906 H 0 0 0 0 0 0 -7.4742 -0.5316 -0.6665 H 0 0 0 0 0 0 -6.9856 -1.6927 -3.4562 H 0 0 0 0 0 0 -5.8055 -1.5686 -2.1736 H 0 0 0 0 0 0 -7.0757 -3.1393 -0.7670 H 0 0 0 0 0 0 -6.7638 -3.8694 -2.3224 H 0 0 0 0 0 0 -9.1314 -4.2371 -1.5911 H 0 0 0 0 0 0 -9.0552 -3.3457 -3.0910 H 0 0 0 0 0 0 -9.5078 -2.1582 -0.3076 H 0 0 0 0 0 0 -10.6998 -2.2849 -1.5781 H 0 0 0 0 0 0 -9.7501 0.0201 -1.4404 H 0 0 0 0 0 0 -9.4405 -0.7128 -2.9974 H 0 0 0 0 0 0 -3.0772 5.0782 -0.8158 H 0 0 0 0 0 0 -2.5889 5.6651 -2.3876 H 0 0 0 0 0 0 -3.1188 2.0269 -0.1579 H 0 0 0 0 0 0 -1.9847 0.0397 0.8229 H 0 0 0 0 0 0 0.4746 -0.2524 0.5475 H 0 0 0 0 0 0 1.8078 1.4375 -0.7074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00902660 > 10_R_9_20_12_11 > 9.40261 > 7.1879e-05 > 1 > 10_R_9_20_12_11 $$$$ ZINC00902674 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -7.6543 5.0786 2.1663 C 0 0 0 0 0 0 -7.2765 3.9636 1.2133 C 0 0 0 0 0 0 -7.8100 2.6708 1.3888 C 0 0 0 0 0 0 -7.4563 1.6317 0.5047 C 0 0 0 0 0 0 -6.5623 1.8869 -0.5534 C 0 0 0 0 0 0 -6.0272 3.1818 -0.7376 C 0 0 0 0 0 0 -6.3842 4.2172 0.1529 C 0 0 0 0 0 0 -5.1183 3.4277 -1.8115 N 0 0 0 0 0 0 -5.6353 3.8947 -3.1265 C 0 0 1 0 0 0 -4.8647 3.8341 -3.8960 H 0 0 0 0 0 0 -6.8144 3.0650 -3.5875 C 0 0 0 0 0 0 -8.1302 3.1998 -3.0632 C 0 0 0 0 0 0 -9.1981 2.3987 -3.5125 C 0 0 0 0 0 0 -8.9698 1.4327 -4.5065 C 0 0 0 0 0 0 -7.6820 1.2779 -5.0355 C 0 0 0 0 0 0 -6.6186 2.0784 -4.5837 C 0 0 0 0 0 0 -7.5064 0.3310 -5.9920 O 0 0 0 0 0 0 -9.9701 0.6297 -4.9766 O 0 0 0 0 0 0 -6.0377 5.3881 -3.1451 C 0 0 0 0 0 0 -5.6664 6.1512 -2.2546 O 0 0 0 0 0 0 -6.7638 5.8202 -4.1875 N 0 0 0 0 0 0 -7.2467 7.1822 -4.3754 C 0 0 0 0 0 0 -8.5724 7.4073 -3.6182 C 0 0 0 0 0 0 -9.6614 7.6078 -4.6808 C 0 0 0 0 0 0 -9.0581 7.0931 -5.9865 C 0 0 0 0 0 0 -7.5714 7.4172 -5.8563 C 0 0 0 0 0 0 -3.8041 3.1139 -1.6746 C 0 0 0 0 0 0 -3.0121 3.1543 -2.6190 O 0 0 0 0 0 0 -3.2979 2.6609 -0.2900 C 0 0 0 0 0 0 -1.8555 2.5024 -0.2300 N 0 0 0 0 0 0 -1.0919 1.3836 -0.5049 C 0 0 0 0 0 0 -1.3405 0.0656 -0.9285 C 0 0 0 0 0 0 -0.2472 -0.8063 -1.1014 C 0 0 0 0 0 0 1.0658 -0.3516 -0.8501 C 0 0 0 0 0 0 1.2958 0.9756 -0.4260 C 0 0 0 0 0 0 0.2118 1.8631 -0.2488 C 0 0 0 0 0 0 0.1606 3.1867 0.1535 N 0 0 0 0 0 0 -1.0838 3.5595 0.1513 N 0 0 0 0 0 0 -8.0318 0.2431 0.6905 C 0 0 0 0 0 0 -6.9613 5.1053 3.0075 H 0 0 0 0 0 0 -7.6224 6.0464 1.6646 H 0 0 0 0 0 0 -8.6628 4.9351 2.5550 H 0 0 0 0 0 0 -8.4914 2.4764 2.2050 H 0 0 0 0 0 0 -6.2963 1.0916 -1.2361 H 0 0 0 0 0 0 -5.9706 5.2084 0.0295 H 0 0 0 0 0 0 -8.3255 3.9266 -2.2859 H 0 0 0 0 0 0 -10.1792 2.5331 -3.0820 H 0 0 0 0 0 0 -5.6370 1.9241 -5.0095 H 0 0 0 0 0 0 -8.3612 -0.0662 -6.1158 H 0 0 0 0 0 0 -10.8033 0.7954 -4.5621 H 0 0 0 0 0 0 -7.0376 5.1296 -4.8706 H 0 0 0 0 0 0 -6.4808 7.8876 -4.0443 H 0 0 0 0 0 0 -8.8167 6.5606 -2.9747 H 0 0 0 0 0 0 -8.5058 8.2811 -2.9684 H 0 0 0 0 0 0 -9.8837 8.6716 -4.7773 H 0 0 0 0 0 0 -10.5925 7.1011 -4.4247 H 0 0 0 0 0 0 -9.5126 7.5476 -6.8676 H 0 0 0 0 0 0 -9.1971 6.0134 -6.0589 H 0 0 0 0 0 0 -7.4125 8.4700 -6.0959 H 0 0 0 0 0 0 -6.9483 6.8373 -6.5389 H 0 0 0 0 0 0 -3.7544 1.7072 -0.0273 H 0 0 0 0 0 0 -3.5970 3.3846 0.4693 H 0 0 0 0 0 0 -2.3480 -0.2695 -1.1240 H 0 0 0 0 0 0 -0.4133 -1.8224 -1.4298 H 0 0 0 0 0 0 1.9021 -1.0217 -0.9853 H 0 0 0 0 0 0 2.3012 1.3206 -0.2364 H 0 0 0 0 0 0 -7.3535 -0.3688 1.2855 H 0 0 0 0 0 0 -8.9948 0.2833 1.2002 H 0 0 0 0 0 0 -8.1819 -0.2460 -0.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC00902674 > 9_S_8_19_11_10 > 13.1868 > 7.79962e-05 > 1 > 9_S_8_19_11_10 $$$$ ZINC00902675 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 8.8373 -0.8554 0.3269 C 0 0 0 0 0 0 7.3350 -0.7710 0.5000 C 0 0 0 0 0 0 6.5479 -1.9381 0.4287 C 0 0 0 0 0 0 5.1496 -1.8613 0.5878 C 0 0 0 0 0 0 4.5393 -0.6137 0.8223 C 0 0 0 0 0 0 5.3217 0.5615 0.8861 C 0 0 0 0 0 0 6.7217 0.4770 0.7270 C 0 0 0 0 0 0 4.6925 1.8205 1.1284 N 0 0 0 0 0 0 4.2401 2.6560 -0.0172 C 0 0 2 0 0 0 3.5837 3.4598 0.3186 H 0 0 0 0 0 0 3.4807 1.8385 -1.0393 C 0 0 0 0 0 0 4.1029 0.9658 -1.9749 C 0 0 0 0 0 0 3.3567 0.2103 -2.9006 C 0 0 0 0 0 0 1.9557 0.3123 -2.9099 C 0 0 0 0 0 0 1.3196 1.1626 -1.9963 C 0 0 0 0 0 0 2.0674 1.9135 -1.0729 C 0 0 0 0 0 0 -0.0355 1.2282 -2.0390 O 0 0 0 0 0 0 1.1855 -0.3991 -3.7858 O 0 0 0 0 0 0 5.3853 3.4076 -0.7347 C 0 0 0 0 0 0 6.5003 3.4945 -0.2224 O 0 0 0 0 0 0 5.0954 3.9999 -1.9034 N 0 0 0 0 0 0 6.0257 4.7746 -2.7148 C 0 0 0 0 0 0 5.9517 6.2738 -2.3593 C 0 0 0 0 0 0 5.4479 6.9991 -3.6133 C 0 0 0 0 0 0 4.7886 5.9179 -4.4666 C 0 0 0 0 0 0 5.6321 4.6740 -4.1955 C 0 0 0 0 0 0 4.3884 2.1939 2.3981 C 0 0 0 0 0 0 3.7069 3.1906 2.6496 O 0 0 0 0 0 0 4.8927 1.3169 3.5622 C 0 0 0 0 0 0 4.6304 1.8923 4.8697 N 0 0 0 0 0 0 3.5194 1.7422 5.6783 C 0 0 0 0 0 0 2.2916 1.0608 5.5978 C 0 0 0 0 0 0 1.3894 1.1640 6.6753 C 0 0 0 0 0 0 1.7256 1.9394 7.8064 C 0 0 0 0 0 0 2.9630 2.6171 7.8689 C 0 0 0 0 0 0 3.8784 2.5255 6.7976 C 0 0 0 0 0 0 5.1347 3.0756 6.6090 N 0 0 0 0 0 0 5.5695 2.6952 5.4455 N 0 0 0 0 0 0 4.3029 -3.1146 0.5095 C 0 0 0 0 0 0 9.0995 -0.7677 -0.7276 H 0 0 0 0 0 0 9.3385 -0.0549 0.8720 H 0 0 0 0 0 0 9.2201 -1.8059 0.6996 H 0 0 0 0 0 0 7.0192 -2.8945 0.2515 H 0 0 0 0 0 0 3.4659 -0.5535 0.9380 H 0 0 0 0 0 0 7.3306 1.3687 0.7834 H 0 0 0 0 0 0 5.1794 0.8589 -1.9742 H 0 0 0 0 0 0 3.8716 -0.4441 -3.5881 H 0 0 0 0 0 0 1.5407 2.5517 -0.3773 H 0 0 0 0 0 0 -0.2963 0.6353 -2.7348 H 0 0 0 0 0 0 1.6931 -0.9520 -4.3602 H 0 0 0 0 0 0 4.1566 3.8828 -2.2548 H 0 0 0 0 0 0 7.0408 4.3937 -2.5793 H 0 0 0 0 0 0 5.2737 6.4515 -1.5228 H 0 0 0 0 0 0 6.9271 6.6559 -2.0548 H 0 0 0 0 0 0 6.2954 7.4232 -4.1539 H 0 0 0 0 0 0 4.7674 7.8182 -3.3771 H 0 0 0 0 0 0 4.7531 6.1807 -5.5245 H 0 0 0 0 0 0 3.7643 5.7529 -4.1292 H 0 0 0 0 0 0 6.5337 4.7143 -4.8091 H 0 0 0 0 0 0 5.1149 3.7474 -4.4493 H 0 0 0 0 0 0 4.4121 0.3400 3.5199 H 0 0 0 0 0 0 5.9670 1.1550 3.4659 H 0 0 0 0 0 0 2.0422 0.4758 4.7253 H 0 0 0 0 0 0 0.4385 0.6523 6.6344 H 0 0 0 0 0 0 1.0313 2.0182 8.6300 H 0 0 0 0 0 0 3.2162 3.2105 8.7346 H 0 0 0 0 0 0 3.3313 -2.8982 0.0640 H 0 0 0 0 0 0 4.7884 -3.8780 -0.0990 H 0 0 0 0 0 0 4.1410 -3.5224 1.5075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC00902675 > 9_R_8_19_11_10 > 13.5217 > 7.63493e-05 > 1 > 9_R_8_19_11_10 $$$$ ZINC00902677 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -6.0019 -2.0209 0.3126 C 0 0 0 0 0 0 -5.5601 -0.9469 -0.6752 C 0 0 0 0 0 0 -5.0819 -1.2954 -1.7528 O 0 0 0 0 0 0 -5.7329 0.4792 -0.2775 C 0 0 0 0 0 0 -6.3306 0.8491 0.9508 C 0 0 0 0 0 0 -6.4850 2.2077 1.2874 C 0 0 0 0 0 0 -6.0489 3.2105 0.4030 C 0 0 0 0 0 0 -5.4570 2.8588 -0.8288 C 0 0 0 0 0 0 -5.2944 1.4939 -1.1575 C 0 0 0 0 0 0 -4.9947 3.8689 -1.7284 N 0 0 0 0 0 0 -5.8969 4.3840 -2.7946 C 0 0 1 0 0 0 -5.3589 5.0390 -3.4810 H 0 0 0 0 0 0 -6.4908 3.2561 -3.6077 C 0 0 0 0 0 0 -7.5740 2.4461 -3.1669 C 0 0 0 0 0 0 -8.0813 1.3901 -3.9498 C 0 0 0 0 0 0 -7.5114 1.1215 -5.2057 C 0 0 0 0 0 0 -6.4453 1.9070 -5.6620 C 0 0 0 0 0 0 -5.9383 2.9558 -4.8759 C 0 0 0 0 0 0 -5.9261 1.6137 -6.8813 O 0 0 0 0 0 0 -7.9647 0.1096 -6.0038 O 0 0 0 0 0 0 -7.0400 5.2898 -2.2808 C 0 0 0 0 0 0 -7.0211 5.7399 -1.1363 O 0 0 0 0 0 0 -8.0201 5.5957 -3.1456 N 0 0 0 0 0 0 -9.1775 6.4308 -2.8532 C 0 0 0 0 0 0 -10.2857 5.5938 -2.1820 C 0 0 0 0 0 0 -11.5530 6.4290 -1.9388 C 0 0 0 0 0 0 -12.0592 7.0701 -3.2406 C 0 0 0 0 0 0 -10.9581 7.9104 -3.9064 C 0 0 0 0 0 0 -9.6917 7.0752 -4.1546 C 0 0 0 0 0 0 -3.7012 4.2812 -1.6817 C 0 0 0 0 0 0 -3.2297 5.0749 -2.4991 O 0 0 0 0 0 0 -2.7897 3.7168 -0.5729 C 0 0 0 0 0 0 -1.4344 4.2362 -0.6228 N 0 0 0 0 0 0 -0.3499 3.7639 -1.3376 C 0 0 0 0 0 0 -0.1103 2.7092 -2.2367 C 0 0 0 0 0 0 1.1847 2.5580 -2.7711 C 0 0 0 0 0 0 2.2108 3.4548 -2.4015 C 0 0 0 0 0 0 1.9509 4.5081 -1.4974 C 0 0 0 0 0 0 0.6586 4.6750 -0.9531 C 0 0 0 0 0 0 0.1463 5.6020 -0.0615 N 0 0 0 0 0 0 -1.1115 5.3326 0.1199 N 0 0 0 0 0 0 -5.4633 -1.9159 1.2538 H 0 0 0 0 0 0 -7.0721 -1.9457 0.5022 H 0 0 0 0 0 0 -5.7935 -3.0106 -0.0933 H 0 0 0 0 0 0 -6.6798 0.1048 1.6514 H 0 0 0 0 0 0 -6.9407 2.4845 2.2276 H 0 0 0 0 0 0 -6.1707 4.2490 0.6787 H 0 0 0 0 0 0 -4.8419 1.2237 -2.1031 H 0 0 0 0 0 0 -8.0187 2.6271 -2.1976 H 0 0 0 0 0 0 -8.9005 0.7957 -3.5740 H 0 0 0 0 0 0 -5.1061 3.5317 -5.2564 H 0 0 0 0 0 0 -6.4230 0.8661 -7.1943 H 0 0 0 0 0 0 -8.6343 -0.4157 -5.5932 H 0 0 0 0 0 0 -7.9605 5.1818 -4.0643 H 0 0 0 0 0 0 -8.8776 7.2305 -2.1716 H 0 0 0 0 0 0 -10.5332 4.7342 -2.8063 H 0 0 0 0 0 0 -9.9272 5.1930 -1.2325 H 0 0 0 0 0 0 -11.3390 7.2085 -1.2060 H 0 0 0 0 0 0 -12.3328 5.8035 -1.5030 H 0 0 0 0 0 0 -12.9300 7.6938 -3.0341 H 0 0 0 0 0 0 -12.3945 6.2919 -3.9278 H 0 0 0 0 0 0 -10.7140 8.7633 -3.2712 H 0 0 0 0 0 0 -11.3224 8.3229 -4.8480 H 0 0 0 0 0 0 -8.9172 7.7087 -4.5897 H 0 0 0 0 0 0 -9.9121 6.3030 -4.8932 H 0 0 0 0 0 0 -2.7333 2.6320 -0.6577 H 0 0 0 0 0 0 -3.2156 3.9460 0.4045 H 0 0 0 0 0 0 -0.9034 2.0324 -2.5178 H 0 0 0 0 0 0 1.3914 1.7572 -3.4669 H 0 0 0 0 0 0 3.2019 3.3374 -2.8144 H 0 0 0 0 0 0 2.7375 5.1929 -1.2181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 41 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC00902677 > 11_S_10_21_13_12 > 10.7211 > 4.91274e-05 > 1 > 11_S_10_21_13_12 $$$$ ZINC00902679 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -7.2534 8.9304 0.7180 C 0 0 0 0 0 0 -6.8047 8.0570 -0.4483 C 0 0 0 0 0 0 -6.8412 8.5243 -1.5847 O 0 0 0 0 0 0 -6.3421 6.6727 -0.1449 C 0 0 0 0 0 0 -6.3220 6.1602 1.1740 C 0 0 0 0 0 0 -5.8825 4.8454 1.4207 C 0 0 0 0 0 0 -5.4609 4.0277 0.3570 C 0 0 0 0 0 0 -5.4777 4.5224 -0.9648 C 0 0 0 0 0 0 -5.9135 5.8449 -1.2067 C 0 0 0 0 0 0 -5.0436 3.7128 -2.0591 N 0 0 0 0 0 0 -6.0078 2.7897 -2.7187 C 0 0 2 0 0 0 -5.6141 2.4177 -3.6653 H 0 0 0 0 0 0 -7.3290 3.4684 -3.0060 C 0 0 0 0 0 0 -8.3115 3.7437 -2.0147 C 0 0 0 0 0 0 -9.5233 4.3916 -2.3260 C 0 0 0 0 0 0 -9.7827 4.7791 -3.6513 C 0 0 0 0 0 0 -8.8310 4.5177 -4.6453 C 0 0 0 0 0 0 -7.6207 3.8767 -4.3298 C 0 0 0 0 0 0 -9.1235 4.9059 -5.9126 O 0 0 0 0 0 0 -10.9422 5.4081 -4.0068 O 0 0 0 0 0 0 -6.2769 1.4926 -1.9218 C 0 0 0 0 0 0 -5.5474 1.1672 -0.9857 O 0 0 0 0 0 0 -7.2967 0.7198 -2.3267 N 0 0 0 0 0 0 -7.6953 -0.5440 -1.7212 C 0 0 0 0 0 0 -6.8900 -1.7103 -2.3281 C 0 0 0 0 0 0 -7.3496 -3.0642 -1.7637 C 0 0 0 0 0 0 -8.8590 -3.2717 -1.9658 C 0 0 0 0 0 0 -9.6631 -2.1125 -1.3559 C 0 0 0 0 0 0 -9.2073 -0.7585 -1.9235 C 0 0 0 0 0 0 -3.8105 3.8900 -2.6045 C 0 0 0 0 0 0 -3.4884 3.3992 -3.6882 O 0 0 0 0 0 0 -2.7599 4.7531 -1.8800 C 0 0 0 0 0 0 -1.5129 4.0296 -1.6981 N 0 0 0 0 0 0 -1.2753 2.8513 -1.0112 C 0 0 0 0 0 0 -2.0493 1.9145 -0.3015 C 0 0 0 0 0 0 -1.4069 0.7984 0.2690 C 0 0 0 0 0 0 -0.0117 0.6368 0.1267 C 0 0 0 0 0 0 0.7500 1.5873 -0.5875 C 0 0 0 0 0 0 0.1216 2.7108 -1.1683 C 0 0 0 0 0 0 0.6260 3.7709 -1.9010 N 0 0 0 0 0 0 -0.3640 4.5515 -2.2128 N 0 0 0 0 0 0 -6.4370 9.0662 1.4266 H 0 0 0 0 0 0 -7.5585 9.9115 0.3543 H 0 0 0 0 0 0 -8.1004 8.4753 1.2300 H 0 0 0 0 0 0 -6.6394 6.7606 2.0139 H 0 0 0 0 0 0 -5.8664 4.4608 2.4307 H 0 0 0 0 0 0 -5.1213 3.0249 0.5708 H 0 0 0 0 0 0 -5.9334 6.2231 -2.2210 H 0 0 0 0 0 0 -8.1288 3.4630 -0.9864 H 0 0 0 0 0 0 -10.2390 4.5856 -1.5412 H 0 0 0 0 0 0 -6.9062 3.7034 -5.1223 H 0 0 0 0 0 0 -9.9742 5.3267 -5.8595 H 0 0 0 0 0 0 -11.5053 5.5947 -3.2713 H 0 0 0 0 0 0 -7.8455 1.0620 -3.1019 H 0 0 0 0 0 0 -7.4982 -0.5034 -0.6472 H 0 0 0 0 0 0 -6.9996 -1.7152 -3.4135 H 0 0 0 0 0 0 -5.8261 -1.5744 -2.1266 H 0 0 0 0 0 0 -7.1117 -3.1144 -0.7002 H 0 0 0 0 0 0 -6.7946 -3.8728 -2.2408 H 0 0 0 0 0 0 -9.1681 -4.2166 -1.5168 H 0 0 0 0 0 0 -9.0791 -3.3517 -3.0314 H 0 0 0 0 0 0 -9.5417 -2.1139 -0.2717 H 0 0 0 0 0 0 -10.7271 -2.2570 -1.5467 H 0 0 0 0 0 0 -9.7671 0.0456 -1.4437 H 0 0 0 0 0 0 -9.4521 -0.7159 -2.9859 H 0 0 0 0 0 0 -3.0686 5.0993 -0.8960 H 0 0 0 0 0 0 -2.5794 5.6442 -2.4822 H 0 0 0 0 0 0 -3.1176 2.0348 -0.2039 H 0 0 0 0 0 0 -1.9858 0.0637 0.8106 H 0 0 0 0 0 0 0.4774 -0.2213 0.5638 H 0 0 0 0 0 0 1.8167 1.4602 -0.6958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 41 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC00902679 > 11_R_10_21_13_12 > 10.4024 > 6.2663e-05 > 1 > 11_R_10_21_13_12 $$$$ ZINC00902681 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.2370 3.6933 -2.2162 C 0 0 0 0 0 0 1.2815 2.7077 -2.5468 C 0 0 0 0 0 0 -0.0380 2.8146 -2.0639 C 0 0 0 0 0 0 -0.3731 3.9152 -1.2547 C 0 0 0 0 0 0 0.5637 4.9152 -0.9113 C 0 0 0 0 0 0 1.8817 4.7917 -1.4029 C 0 0 0 0 0 0 -0.0349 5.8711 -0.1086 N 0 0 0 0 0 0 -1.2789 5.5358 0.0563 N 0 0 0 0 0 0 -1.5083 4.3689 -0.6098 N 0 0 0 0 0 0 -2.8313 3.7714 -0.5607 C 0 0 0 0 0 0 -3.7538 4.2397 -1.7043 C 0 0 0 0 0 0 -3.2867 4.9466 -2.5998 O 0 0 0 0 0 0 -5.0509 3.8359 -1.6973 N 0 0 0 0 0 0 -5.5021 2.8858 -0.7284 C 0 0 0 0 0 0 -6.1031 3.3166 0.4757 C 0 0 0 0 0 0 -6.5387 2.3732 1.4263 C 0 0 0 0 0 0 -6.3744 0.9960 1.1809 C 0 0 0 0 0 0 -5.7719 0.5606 -0.0137 C 0 0 0 0 0 0 -5.3320 1.5012 -0.9637 C 0 0 0 0 0 0 -5.6154 -0.7623 -0.2499 F 0 0 0 0 0 0 -5.9657 4.2781 -2.7858 C 0 0 1 0 0 0 -5.4222 4.8161 -3.5637 H 0 0 0 0 0 0 -6.6584 3.1033 -3.4391 C 0 0 0 0 0 0 -7.7785 2.4293 -2.8768 C 0 0 0 0 0 0 -8.3800 1.3253 -3.5129 C 0 0 0 0 0 0 -7.8684 0.8669 -4.7384 C 0 0 0 0 0 0 -6.7655 1.5135 -5.3108 C 0 0 0 0 0 0 -6.1662 2.6127 -4.6723 C 0 0 0 0 0 0 -6.3024 1.0367 -6.4942 O 0 0 0 0 0 0 -8.4125 -0.2001 -5.3954 O 0 0 0 0 0 0 -7.0402 5.2925 -2.3321 C 0 0 0 0 0 0 -6.9962 5.7993 -1.2124 O 0 0 0 0 0 0 -7.9927 5.6158 -3.2208 N 0 0 0 0 0 0 -9.0896 6.5452 -2.9842 C 0 0 0 0 0 0 -10.2580 5.8261 -2.2793 C 0 0 0 0 0 0 -11.4638 6.7608 -2.0924 C 0 0 0 0 0 0 -11.9163 7.3651 -3.4310 C 0 0 0 0 0 0 -10.7548 8.0883 -4.1308 C 0 0 0 0 0 0 -9.5498 7.1534 -4.3227 C 0 0 0 0 0 0 3.2472 3.6094 -2.5892 H 0 0 0 0 0 0 1.5615 1.8725 -3.1729 H 0 0 0 0 0 0 -0.7774 2.0693 -2.3159 H 0 0 0 0 0 0 2.6145 5.5443 -1.1533 H 0 0 0 0 0 0 -2.7148 2.6890 -0.6036 H 0 0 0 0 0 0 -3.2822 4.0134 0.4024 H 0 0 0 0 0 0 -6.2327 4.3708 0.6805 H 0 0 0 0 0 0 -6.9998 2.7072 2.3447 H 0 0 0 0 0 0 -6.7085 0.2697 1.9072 H 0 0 0 0 0 0 -4.8790 1.1512 -1.8804 H 0 0 0 0 0 0 -8.1817 2.7561 -1.9277 H 0 0 0 0 0 0 -9.2255 0.8401 -3.0483 H 0 0 0 0 0 0 -5.3104 3.0790 -5.1403 H 0 0 0 0 0 0 -6.8635 0.2995 -6.7083 H 0 0 0 0 0 0 -9.1245 -0.6044 -4.9229 H 0 0 0 0 0 0 -7.9603 5.1490 -4.1150 H 0 0 0 0 0 0 -8.7375 7.3576 -2.3436 H 0 0 0 0 0 0 -10.5629 4.9538 -2.8589 H 0 0 0 0 0 0 -9.9340 5.4528 -1.3065 H 0 0 0 0 0 0 -11.1989 7.5615 -1.4003 H 0 0 0 0 0 0 -12.2885 6.2164 -1.6310 H 0 0 0 0 0 0 -12.7415 8.0592 -3.2659 H 0 0 0 0 0 0 -12.3027 6.5768 -4.0787 H 0 0 0 0 0 0 -10.4540 8.9548 -3.5398 H 0 0 0 0 0 0 -11.0840 8.4743 -5.0962 H 0 0 0 0 0 0 -8.7301 7.7062 -4.7840 H 0 0 0 0 0 0 -9.8210 6.3602 -5.0211 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC00902681 > 21_S_13_31_23_22 > 8.44065 > 8.59092e-05 > 1 > 21_S_13_31_23_22 $$$$ ZINC00904732 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.1637 -1.6699 -2.8425 C 0 0 0 0 0 0 -0.3565 -2.4288 -1.7759 C 0 0 0 0 0 0 -1.2861 -1.8537 -0.8878 C 0 0 0 0 0 0 -1.6992 -0.5159 -1.0672 C 0 0 0 0 0 0 -1.1781 0.2420 -2.1389 C 0 0 0 0 0 0 -0.2473 -0.3351 -3.0242 C 0 0 0 0 0 0 -2.6055 0.0769 -0.1596 N 0 0 0 0 0 0 -2.3589 1.1054 0.6726 C 0 0 0 0 0 0 -3.4676 1.4443 1.3416 N 0 0 0 0 0 0 -4.4662 0.5765 0.9179 N 0 0 0 0 0 0 -3.9024 -0.2238 0.0088 C 0 0 0 0 0 0 -4.7317 -1.4991 -0.8865 S 0 0 0 0 0 0 -6.3972 -1.3236 -0.1573 C 0 0 0 0 0 0 -7.4310 -2.3008 -0.7156 C 0 0 0 0 0 0 -8.5757 -2.3180 -0.2840 O 0 0 0 0 0 0 -7.0551 -3.1302 -1.6827 N 0 0 0 0 0 0 -1.0822 1.7984 0.8294 C 0 0 0 0 0 0 0.1138 1.0695 1.0206 C 0 0 0 0 0 0 1.3490 1.7420 1.0990 C 0 0 0 0 0 0 1.3869 3.1441 0.9800 C 0 0 0 0 0 0 0.1973 3.8837 0.8330 C 0 0 0 0 0 0 -1.0380 3.2083 0.7580 C 0 0 0 0 0 0 2.9665 3.9867 0.9882 S 0 0 0 0 0 0 2.7456 5.3890 1.3704 O 0 0 0 0 0 0 3.9345 3.1515 1.7142 O 0 0 0 0 0 0 3.4232 3.9706 -0.6872 N 0 0 0 0 0 0 3.9503 2.7314 -1.2940 C 0 0 0 0 0 0 2.8930 2.0320 -2.1699 C 0 0 0 0 0 0 2.3025 2.9952 -3.2062 C 0 0 0 0 0 0 1.7280 4.2280 -2.4985 C 0 0 0 0 0 0 2.7935 4.9189 -1.6276 C 0 0 0 0 0 0 0.8766 -2.1136 -3.5234 H 0 0 0 0 0 0 -0.0417 -3.4535 -1.6384 H 0 0 0 0 0 0 -1.6778 -2.4413 -0.0694 H 0 0 0 0 0 0 -1.4863 1.2680 -2.2829 H 0 0 0 0 0 0 0.1506 0.2455 -3.8440 H 0 0 0 0 0 0 -6.3366 -1.4673 0.9222 H 0 0 0 0 0 0 -6.7610 -0.3090 -0.3243 H 0 0 0 0 0 0 -6.1021 -3.0880 -2.0120 H 0 0 0 0 0 0 -7.7300 -3.7767 -2.0566 H 0 0 0 0 0 0 0.0882 -0.0082 1.0939 H 0 0 0 0 0 0 2.2709 1.1931 1.2273 H 0 0 0 0 0 0 0.2440 4.9609 0.7608 H 0 0 0 0 0 0 -1.9535 3.7692 0.6294 H 0 0 0 0 0 0 4.8198 2.9894 -1.8996 H 0 0 0 0 0 0 4.3135 2.0558 -0.5184 H 0 0 0 0 0 0 2.0938 1.6300 -1.5482 H 0 0 0 0 0 0 3.3422 1.1752 -2.6734 H 0 0 0 0 0 0 1.5263 2.4968 -3.7873 H 0 0 0 0 0 0 3.0769 3.3007 -3.9111 H 0 0 0 0 0 0 0.8757 3.9354 -1.8860 H 0 0 0 0 0 0 1.3434 4.9337 -3.2358 H 0 0 0 0 0 0 2.3584 5.7583 -1.0836 H 0 0 0 0 0 0 3.5729 5.3426 -2.2620 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00904732 > -11.7725 > 8.40958e-05 > 1 $$$$ ZINC00904734 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.1068 1.1053 2.3539 C 0 0 0 0 0 0 1.7883 0.3828 1.1881 C 0 0 0 0 0 0 0.5126 0.5113 0.6062 C 0 0 0 0 0 0 -0.4520 1.3589 1.1921 C 0 0 0 0 0 0 -0.1281 2.0838 2.3585 C 0 0 0 0 0 0 1.1492 1.9567 2.9380 C 0 0 0 0 0 0 -1.8377 1.4785 0.5831 C 0 0 0 0 0 0 -2.8428 0.8720 1.4450 N 0 0 0 0 0 0 -3.0301 -0.4358 1.7210 C 0 0 0 0 0 0 -4.0385 -0.6542 2.5682 N 0 0 0 0 0 0 -4.5485 0.5864 2.8702 N 0 0 0 0 0 0 -3.8030 1.4573 2.1881 C 0 0 0 0 0 0 -4.0242 3.2082 2.2368 S 0 0 0 0 0 0 -5.3408 3.3017 3.5006 C 0 0 0 0 0 0 -5.7810 4.7241 3.8448 C 0 0 0 0 0 0 -6.6494 4.9261 4.6827 O 0 0 0 0 0 0 -5.1973 5.7355 3.2117 N 0 0 0 0 0 0 -2.2224 -1.5195 1.1800 C 0 0 0 0 0 0 -2.3194 -1.8692 -0.1846 C 0 0 0 0 0 0 -1.5130 -2.9010 -0.7062 C 0 0 0 0 0 0 -0.6188 -3.5841 0.1418 C 0 0 0 0 0 0 -0.5160 -3.2387 1.5033 C 0 0 0 0 0 0 -1.3262 -2.2098 2.0240 C 0 0 0 0 0 0 0.4121 -4.8893 -0.5236 S 0 0 0 0 0 0 0.5338 -4.6849 -1.9746 O 0 0 0 0 0 0 1.6106 -5.0072 0.3197 O 0 0 0 0 0 0 -0.5399 -6.3191 -0.2783 N 0 0 0 0 0 0 -0.6247 -6.9230 1.0666 C 0 0 0 0 0 0 -1.9657 -6.5974 1.7499 C 0 0 0 0 0 0 -3.1526 -6.9753 0.8558 C 0 0 0 0 0 0 -3.0227 -6.2731 -0.5010 C 0 0 0 0 0 0 -1.6783 -6.6050 -1.1738 C 0 0 0 0 0 0 3.0861 1.0061 2.7998 H 0 0 0 0 0 0 2.5228 -0.2721 0.7410 H 0 0 0 0 0 0 0.2793 -0.0541 -0.2848 H 0 0 0 0 0 0 -0.8584 2.7355 2.8167 H 0 0 0 0 0 0 1.3945 2.5106 3.8328 H 0 0 0 0 0 0 -2.0684 2.5294 0.4113 H 0 0 0 0 0 0 -1.8724 0.9933 -0.3925 H 0 0 0 0 0 0 -6.2145 2.7470 3.1562 H 0 0 0 0 0 0 -4.9976 2.8201 4.4171 H 0 0 0 0 0 0 -4.4851 5.5328 2.5266 H 0 0 0 0 0 0 -5.4830 6.6750 3.4342 H 0 0 0 0 0 0 -3.0100 -1.3456 -0.8299 H 0 0 0 0 0 0 -1.5726 -3.1769 -1.7493 H 0 0 0 0 0 0 0.1832 -3.7655 2.1366 H 0 0 0 0 0 0 -1.2517 -1.9364 3.0673 H 0 0 0 0 0 0 -0.5140 -8.0033 0.9658 H 0 0 0 0 0 0 0.2107 -6.5905 1.6841 H 0 0 0 0 0 0 -2.0152 -5.5367 1.9941 H 0 0 0 0 0 0 -2.0329 -7.1294 2.6997 H 0 0 0 0 0 0 -4.0911 -6.6977 1.3368 H 0 0 0 0 0 0 -3.1795 -8.0563 0.7128 H 0 0 0 0 0 0 -3.1191 -5.1960 -0.3665 H 0 0 0 0 0 0 -3.8441 -6.5719 -1.1533 H 0 0 0 0 0 0 -1.5713 -6.0547 -2.1094 H 0 0 0 0 0 0 -1.6491 -7.6621 -1.4405 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00904734 > -29.018 > 0.000104392 > 1 $$$$ ZINC00906167 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -9.4375 1.6740 -3.8369 C 0 0 0 0 0 0 -8.7639 2.5423 -4.7126 C 0 0 0 0 0 0 -7.4647 2.9878 -4.4029 C 0 0 0 0 0 0 -6.7993 2.5808 -3.2221 C 0 0 0 0 0 0 -7.5072 1.7082 -2.3527 C 0 0 0 0 0 0 -8.8065 1.2582 -2.6525 C 0 0 0 0 0 0 -5.4069 3.1018 -2.9433 C 0 0 2 0 0 0 -4.9879 3.4541 -3.8866 H 0 0 0 0 0 0 -4.4684 1.9250 -2.5876 C 0 0 0 0 0 0 -3.5406 2.0906 -1.7962 O 0 0 0 0 0 0 -4.6655 0.7536 -3.2118 N 0 0 0 0 0 0 -3.8775 -0.4562 -3.0175 C 0 0 0 0 0 0 -2.6497 -0.4557 -3.9499 C 0 0 0 0 0 0 -1.8465 -1.7601 -3.8219 C 0 0 0 0 0 0 -2.7322 -2.9902 -4.0762 C 0 0 0 0 0 0 -3.9535 -2.9946 -3.1431 C 0 0 0 0 0 0 -4.7599 -1.6925 -3.2738 C 0 0 0 0 0 0 -5.4237 4.1859 -1.9239 N 0 0 0 0 0 0 -6.1131 3.9777 -0.6891 C 0 0 0 0 0 0 -7.4396 4.4499 -0.5452 C 0 0 0 0 0 0 -8.1376 4.2451 0.6611 C 0 0 0 0 0 0 -7.5094 3.5708 1.7242 C 0 0 0 0 0 0 -6.1850 3.1102 1.5984 C 0 0 0 0 0 0 -5.4867 3.3138 0.3917 C 0 0 0 0 0 0 -8.4095 3.3228 3.2516 S 0 0 0 0 0 0 -9.6719 2.6295 2.9677 O 0 0 0 0 0 0 -7.4771 2.8309 4.2737 O 0 0 0 0 0 0 -8.8146 4.9080 3.7093 N 0 0 0 0 0 0 -4.9272 5.4103 -2.2439 C 0 0 0 0 0 0 -4.6021 5.7148 -3.3931 O 0 0 0 0 0 0 -4.7929 6.4957 -1.1597 C 0 0 0 0 0 0 -3.4388 7.0181 -1.1014 N 0 0 0 0 0 0 -2.2586 6.3584 -0.8053 C 0 0 0 0 0 0 -1.8813 5.0368 -0.5035 C 0 0 0 0 0 0 -0.5220 4.7596 -0.2598 C 0 0 0 0 0 0 0.4324 5.7983 -0.3171 C 0 0 0 0 0 0 0.0360 7.1192 -0.6201 C 0 0 0 0 0 0 -1.3222 7.4143 -0.8700 C 0 0 0 0 0 0 -1.9650 8.6001 -1.1799 N 0 0 0 0 0 0 -3.2313 8.3474 -1.3180 N 0 0 0 0 0 0 -10.4361 1.3327 -4.0697 H 0 0 0 0 0 0 -9.2456 2.8714 -5.6224 H 0 0 0 0 0 0 -6.9729 3.6630 -5.0900 H 0 0 0 0 0 0 -7.0501 1.3778 -1.4299 H 0 0 0 0 0 0 -9.3206 0.5969 -1.9694 H 0 0 0 0 0 0 -5.4597 0.7031 -3.8341 H 0 0 0 0 0 0 -3.5314 -0.4946 -1.9817 H 0 0 0 0 0 0 -2.9672 -0.3269 -4.9855 H 0 0 0 0 0 0 -2.0046 0.3932 -3.7172 H 0 0 0 0 0 0 -1.4110 -1.8223 -2.8235 H 0 0 0 0 0 0 -1.0100 -1.7514 -4.5216 H 0 0 0 0 0 0 -2.1514 -3.9026 -3.9339 H 0 0 0 0 0 0 -3.0632 -2.9959 -5.1157 H 0 0 0 0 0 0 -3.6244 -3.1184 -2.1103 H 0 0 0 0 0 0 -4.5903 -3.8511 -3.3675 H 0 0 0 0 0 0 -5.5951 -1.7084 -2.5719 H 0 0 0 0 0 0 -5.1957 -1.6406 -4.2727 H 0 0 0 0 0 0 -7.9344 4.9493 -1.3670 H 0 0 0 0 0 0 -9.1555 4.5886 0.7794 H 0 0 0 0 0 0 -5.7129 2.5988 2.4252 H 0 0 0 0 0 0 -4.4709 2.9550 0.3110 H 0 0 0 0 0 0 -9.5488 4.8534 4.4119 H 0 0 0 0 0 0 -7.9859 5.3547 4.0952 H 0 0 0 0 0 0 -5.0414 6.1548 -0.1570 H 0 0 0 0 0 0 -5.4853 7.3038 -1.3975 H 0 0 0 0 0 0 -2.6114 4.2422 -0.4710 H 0 0 0 0 0 0 -0.2113 3.7492 -0.0345 H 0 0 0 0 0 0 1.4741 5.5816 -0.1313 H 0 0 0 0 0 0 0.7688 7.9109 -0.6645 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00906167 > 7_R_18_9_4_8 > 5.602 > 5.40245e-05 > 1 > 7_R_18_9_4_8 $$$$ ZINC00906587 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.7273 5.2378 0.2597 C 0 0 0 0 0 0 6.6818 4.2755 -0.1209 C 0 0 0 0 0 0 6.7779 3.0595 0.5830 C 0 0 0 0 0 0 5.9229 2.7994 1.6788 C 0 0 0 0 0 0 4.9633 3.7696 2.0515 C 0 0 0 0 0 0 4.8682 4.9840 1.3455 C 0 0 0 0 0 0 5.9922 1.5388 2.3532 N 0 0 0 0 0 0 5.7405 0.3491 1.5171 C 0 0 0 0 0 0 4.2857 0.3465 1.0583 C 0 0 0 0 0 0 3.3958 0.0826 1.8631 O 0 0 0 0 0 0 4.0489 0.6540 -0.2226 N 0 0 0 0 0 0 2.7245 0.8044 -0.8125 C 0 0 0 0 0 0 2.1847 2.2180 -0.5735 C 0 0 0 0 0 0 2.8378 3.0731 -1.6617 C 0 0 0 0 0 0 3.0770 2.1297 -2.8496 C 0 0 0 0 0 0 2.8136 0.7038 -2.3392 C 0 0 0 0 0 0 6.2635 1.4743 3.6859 C 0 0 0 0 0 0 6.2535 2.4683 4.4168 O 0 0 0 0 0 0 6.5914 0.1635 4.2995 C 0 0 0 0 0 0 7.4993 -0.8403 4.0530 C 0 0 0 0 0 0 7.3672 -1.9295 5.0063 C 0 0 0 0 0 0 6.4363 -1.7414 5.9284 N 0 0 0 0 0 0 5.6888 -0.2559 5.7116 S 0 0 0 0 0 0 8.1955 -3.1904 5.0184 C 0 0 0 0 0 0 9.1642 -3.3795 4.2789 O 0 0 0 0 0 0 7.7774 -4.1056 5.9048 N 0 0 0 0 0 0 8.3729 -5.4134 6.1406 C 0 0 0 0 0 0 7.7917 -6.4553 5.1634 C 0 0 0 0 0 0 8.3483 -7.8607 5.4433 C 0 0 0 0 0 0 8.1055 -8.2784 6.9022 C 0 0 0 0 0 0 8.6890 -7.2440 7.8777 C 0 0 0 0 0 0 8.1300 -5.8389 7.6013 C 0 0 0 0 0 0 8.4519 -0.8381 3.0081 N 0 0 0 0 0 0 5.6547 6.1717 -0.2790 H 0 0 0 0 0 0 7.3433 4.4730 -0.9521 H 0 0 0 0 0 0 7.5206 2.3354 0.2816 H 0 0 0 0 0 0 4.2920 3.5824 2.8783 H 0 0 0 0 0 0 4.1341 5.7203 1.6392 H 0 0 0 0 0 0 5.8908 -0.6036 2.0183 H 0 0 0 0 0 0 6.4162 0.3323 0.6631 H 0 0 0 0 0 0 4.8347 0.8988 -0.8035 H 0 0 0 0 0 0 2.0522 0.0448 -0.4067 H 0 0 0 0 0 0 2.3810 2.5926 0.4326 H 0 0 0 0 0 0 1.1024 2.2181 -0.7107 H 0 0 0 0 0 0 3.7935 3.4526 -1.2968 H 0 0 0 0 0 0 2.2268 3.9361 -1.9284 H 0 0 0 0 0 0 2.4117 2.3665 -3.6810 H 0 0 0 0 0 0 4.0994 2.2337 -3.2146 H 0 0 0 0 0 0 1.8527 0.3610 -2.7266 H 0 0 0 0 0 0 3.5627 -0.0124 -2.6799 H 0 0 0 0 0 0 6.9777 -3.8186 6.4532 H 0 0 0 0 0 0 9.4516 -5.3455 5.9801 H 0 0 0 0 0 0 6.7038 -6.4753 5.2429 H 0 0 0 0 0 0 8.0207 -6.1722 4.1347 H 0 0 0 0 0 0 9.4183 -7.8772 5.2307 H 0 0 0 0 0 0 7.8897 -8.5832 4.7673 H 0 0 0 0 0 0 8.5492 -9.2574 7.0879 H 0 0 0 0 0 0 7.0345 -8.3879 7.0796 H 0 0 0 0 0 0 9.7762 -7.2288 7.7880 H 0 0 0 0 0 0 8.4694 -7.5362 8.9053 H 0 0 0 0 0 0 8.5920 -5.1224 8.2821 H 0 0 0 0 0 0 7.0611 -5.8297 7.8206 H 0 0 0 0 0 0 8.9027 0.0371 2.7806 H 0 0 0 0 0 0 9.1084 -1.6172 3.0353 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 M END > ZINC00906587 > 80.8153 > 9.29656e-05 > 1 $$$$ ZINC00906589 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 16.8906 8.0309 2.2820 C 0 0 0 0 0 0 15.9230 7.9300 1.2642 C 0 0 0 0 0 0 14.5622 7.7844 1.5971 C 0 0 0 0 0 0 14.1624 7.7354 2.9512 C 0 0 0 0 0 0 15.1358 7.8435 3.9669 C 0 0 0 0 0 0 16.4966 7.9890 3.6332 C 0 0 0 0 0 0 12.6967 7.5799 3.3186 C 0 0 0 0 0 0 12.0367 6.5691 2.5118 N 0 0 0 0 0 0 10.7190 6.3369 2.4921 C 0 0 0 0 0 0 9.9342 6.9821 3.1905 O 0 0 0 0 0 0 10.3093 5.2243 1.5580 C 0 0 0 0 0 0 8.9828 4.6397 1.4649 C 0 0 0 0 0 0 8.9359 3.6356 0.5268 C 0 0 0 0 0 0 10.4820 3.5280 -0.2349 S 0 0 0 0 0 0 11.1955 4.7086 0.7187 N 0 0 0 0 0 0 7.8770 2.7271 0.0240 C 0 0 0 0 0 0 7.7692 2.5190 -1.1882 O 0 0 0 0 0 0 7.0747 2.1334 0.9429 N 0 0 0 0 0 0 5.7319 1.6975 0.5276 C 0 0 0 0 0 0 4.6682 2.7517 0.8484 C 0 0 0 0 0 0 4.9914 3.8828 1.2126 O 0 0 0 0 0 0 3.3910 2.3730 0.7166 N 0 0 0 0 0 0 2.2400 3.2275 0.9878 C 0 0 0 0 0 0 1.0120 2.7167 0.2193 C 0 0 0 0 0 0 0.2294 1.8779 1.2277 C 0 0 0 0 0 0 0.4287 2.6170 2.5486 C 0 0 0 0 0 0 1.8523 3.1822 2.4810 C 0 0 0 0 0 0 7.5407 1.7386 2.2425 C 0 0 0 0 0 0 8.7895 1.0848 2.3929 C 0 0 0 0 0 0 9.2383 0.6786 3.6640 C 0 0 0 0 0 0 8.4433 0.9133 4.8006 C 0 0 0 0 0 0 7.1976 1.5526 4.6637 C 0 0 0 0 0 0 6.7464 1.9582 3.3931 C 0 0 0 0 0 0 7.8869 5.0756 2.2430 N 0 0 0 0 0 0 17.9344 8.1433 2.0263 H 0 0 0 0 0 0 16.2242 7.9670 0.2271 H 0 0 0 0 0 0 13.8276 7.7174 0.8071 H 0 0 0 0 0 0 14.8446 7.8132 5.0071 H 0 0 0 0 0 0 17.2388 8.0691 4.4143 H 0 0 0 0 0 0 12.1998 8.5426 3.1843 H 0 0 0 0 0 0 12.5951 7.3146 4.3723 H 0 0 0 0 0 0 12.5932 5.9836 1.9047 H 0 0 0 0 0 0 5.4831 0.7758 1.0543 H 0 0 0 0 0 0 5.6775 1.4543 -0.5346 H 0 0 0 0 0 0 3.2015 1.4307 0.4135 H 0 0 0 0 0 0 2.4639 4.2512 0.6774 H 0 0 0 0 0 0 1.2595 2.1660 -0.6893 H 0 0 0 0 0 0 0.4011 3.5690 -0.0834 H 0 0 0 0 0 0 0.6600 0.8777 1.2939 H 0 0 0 0 0 0 -0.8226 1.7714 0.9603 H 0 0 0 0 0 0 -0.2863 3.4383 2.6174 H 0 0 0 0 0 0 0.2741 1.9744 3.4162 H 0 0 0 0 0 0 1.9015 4.1739 2.9332 H 0 0 0 0 0 0 2.5338 2.5471 3.0494 H 0 0 0 0 0 0 9.4151 0.8833 1.5352 H 0 0 0 0 0 0 10.1945 0.1863 3.7670 H 0 0 0 0 0 0 8.7896 0.6064 5.7770 H 0 0 0 0 0 0 6.5890 1.7415 5.5360 H 0 0 0 0 0 0 5.7963 2.4656 3.3245 H 0 0 0 0 0 0 6.9290 4.8236 2.0130 H 0 0 0 0 0 0 7.9929 5.9022 2.8239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00906589 > 68.2944 > 9.13061e-05 > 1 $$$$ ZINC00921217 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -5.7069 0.9859 3.5371 C 0 0 0 0 0 0 -5.3836 0.1236 2.3220 C 0 0 0 0 0 0 -5.3220 -1.0970 2.4616 O 0 0 0 0 0 0 -5.1534 0.8135 1.0207 C 0 0 0 0 0 0 -4.7310 0.0572 -0.0958 C 0 0 0 0 0 0 -4.4889 0.6799 -1.3348 C 0 0 0 0 0 0 -4.6775 2.0721 -1.4786 C 0 0 0 0 0 0 -5.1199 2.8290 -0.3724 C 0 0 0 0 0 0 -5.3508 2.2061 0.8683 C 0 0 0 0 0 0 -4.4042 2.7034 -2.7302 N 0 0 0 0 0 0 -5.5156 2.9489 -3.6889 C 0 0 1 0 0 0 -5.1353 3.3053 -4.6466 H 0 0 0 0 0 0 -6.3129 1.6894 -3.9523 C 0 0 0 0 0 0 -7.2245 1.1210 -3.0228 C 0 0 0 0 0 0 -7.9384 -0.0580 -3.3080 C 0 0 0 0 0 0 -7.7575 -0.7044 -4.5428 C 0 0 0 0 0 0 -6.8616 -0.1668 -5.4808 C 0 0 0 0 0 0 -6.1499 1.0109 -5.1837 C 0 0 0 0 0 0 -8.4392 -1.8468 -4.8374 O 0 0 0 0 0 0 -6.4685 4.0915 -3.2642 C 0 0 0 0 0 0 -6.0640 4.9931 -2.5319 O 0 0 0 0 0 0 -7.7108 4.1001 -3.7726 N 0 0 0 0 0 0 -8.7339 5.1004 -3.4991 C 0 0 0 0 0 0 -10.1280 4.4545 -3.6093 C 0 0 0 0 0 0 -11.2446 5.4884 -3.3920 C 0 0 0 0 0 0 -11.1091 6.6687 -4.3670 C 0 0 0 0 0 0 -9.7208 7.3190 -4.2581 C 0 0 0 0 0 0 -8.6010 6.2881 -4.4731 C 0 0 0 0 0 0 -3.1262 2.9909 -3.0961 C 0 0 0 0 0 0 -2.8299 3.3992 -4.2212 O 0 0 0 0 0 0 -1.9666 2.7865 -2.1044 C 0 0 0 0 0 0 -2.0411 3.6587 -0.9407 N 0 0 0 0 0 0 -2.2725 5.0222 -0.8633 C 0 0 0 0 0 0 -2.5321 6.0638 -1.7735 C 0 0 0 0 0 0 -2.7387 7.3645 -1.2739 C 0 0 0 0 0 0 -2.6791 7.6060 0.1155 C 0 0 0 0 0 0 -2.4129 6.5507 1.0146 C 0 0 0 0 0 0 -2.2054 5.2404 0.5312 C 0 0 0 0 0 0 -1.9327 4.0523 1.1858 N 0 0 0 0 0 0 -1.8223 3.1176 0.2917 N 0 0 0 0 0 0 -6.6617 1.4921 3.4002 H 0 0 0 0 0 0 -5.7704 0.3654 4.4306 H 0 0 0 0 0 0 -4.9263 1.7306 3.6911 H 0 0 0 0 0 0 -4.5825 -1.0101 -0.0016 H 0 0 0 0 0 0 -4.1659 0.0822 -2.1758 H 0 0 0 0 0 0 -5.2518 3.8989 -0.4541 H 0 0 0 0 0 0 -5.6687 2.8228 1.6959 H 0 0 0 0 0 0 -7.3763 1.5932 -2.0618 H 0 0 0 0 0 0 -8.6174 -0.4567 -2.5686 H 0 0 0 0 0 0 -6.7152 -0.6624 -6.4299 H 0 0 0 0 0 0 -5.4600 1.3944 -5.9225 H 0 0 0 0 0 0 -8.9811 -2.1621 -4.1309 H 0 0 0 0 0 0 -7.9607 3.3190 -4.3620 H 0 0 0 0 0 0 -8.6093 5.4686 -2.4778 H 0 0 0 0 0 0 -10.2513 3.9962 -4.5917 H 0 0 0 0 0 0 -10.2270 3.6511 -2.8778 H 0 0 0 0 0 0 -11.2073 5.8559 -2.3654 H 0 0 0 0 0 0 -12.2195 5.0148 -3.5140 H 0 0 0 0 0 0 -11.8839 7.4096 -4.1652 H 0 0 0 0 0 0 -11.2735 6.3229 -5.3887 H 0 0 0 0 0 0 -9.6075 7.7787 -3.2751 H 0 0 0 0 0 0 -9.6281 8.1254 -4.9865 H 0 0 0 0 0 0 -7.6314 6.7713 -4.3417 H 0 0 0 0 0 0 -8.6309 5.9312 -5.5035 H 0 0 0 0 0 0 -1.0223 2.9895 -2.6097 H 0 0 0 0 0 0 -1.9295 1.7442 -1.7872 H 0 0 0 0 0 0 -2.5834 5.8736 -2.8359 H 0 0 0 0 0 0 -2.9475 8.1761 -1.9563 H 0 0 0 0 0 0 -2.8394 8.6048 0.4943 H 0 0 0 0 0 0 -2.3669 6.7396 2.0766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00921217 > 11_S_10_20_13_12 > 23.0348 > 5.51001e-05 > 1 > 11_S_10_20_13_12 $$$$ ZINC00921218 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -7.1939 8.9445 1.2629 C 0 0 0 0 0 0 -7.1919 7.4721 1.6588 C 0 0 0 0 0 0 -7.6816 7.1506 2.7398 O 0 0 0 0 0 0 -6.5908 6.4951 0.7052 C 0 0 0 0 0 0 -6.5374 5.1288 1.0622 C 0 0 0 0 0 0 -5.9837 4.1760 0.1861 C 0 0 0 0 0 0 -5.4758 4.5771 -1.0681 C 0 0 0 0 0 0 -5.5218 5.9421 -1.4293 C 0 0 0 0 0 0 -6.0764 6.8932 -0.5516 C 0 0 0 0 0 0 -4.9094 3.6272 -1.9727 N 0 0 0 0 0 0 -5.8037 2.8441 -2.8678 C 0 0 2 0 0 0 -5.2339 2.3241 -3.6387 H 0 0 0 0 0 0 -6.8157 3.7309 -3.5604 C 0 0 0 0 0 0 -7.9705 4.2612 -2.9248 C 0 0 0 0 0 0 -8.8808 5.0885 -3.6089 C 0 0 0 0 0 0 -8.6547 5.4130 -4.9576 C 0 0 0 0 0 0 -7.5177 4.9092 -5.6098 C 0 0 0 0 0 0 -6.6135 4.0827 -4.9161 C 0 0 0 0 0 0 -9.5245 6.2122 -5.6369 O 0 0 0 0 0 0 -6.5377 1.6858 -2.1526 C 0 0 0 0 0 0 -6.1183 1.2510 -1.0806 O 0 0 0 0 0 0 -7.5986 1.1430 -2.7699 N 0 0 0 0 0 0 -8.4024 0.0391 -2.2620 C 0 0 0 0 0 0 -7.7850 -1.3121 -2.6747 C 0 0 0 0 0 0 -8.6596 -2.4916 -2.2199 C 0 0 0 0 0 0 -10.0975 -2.3582 -2.7462 C 0 0 0 0 0 0 -10.7158 -1.0139 -2.3303 C 0 0 0 0 0 0 -9.8444 0.1665 -2.7889 C 0 0 0 0 0 0 -3.5632 3.5548 -2.1452 C 0 0 0 0 0 0 -3.0482 2.9966 -3.1162 O 0 0 0 0 0 0 -2.6188 4.2223 -1.1281 C 0 0 0 0 0 0 -1.6394 3.2761 -0.6238 N 0 0 0 0 0 0 -1.8395 2.1271 0.1207 C 0 0 0 0 0 0 -2.9491 1.4283 0.6307 C 0 0 0 0 0 0 -2.7259 0.2460 1.3630 C 0 0 0 0 0 0 -1.4087 -0.2153 1.5762 C 0 0 0 0 0 0 -0.3067 0.4996 1.0580 C 0 0 0 0 0 0 -0.5125 1.6853 0.3191 C 0 0 0 0 0 0 0.3740 2.5600 -0.2852 N 0 0 0 0 0 0 -0.3150 3.5062 -0.8481 N 0 0 0 0 0 0 -7.7786 9.0932 0.3558 H 0 0 0 0 0 0 -7.6353 9.5447 2.0583 H 0 0 0 0 0 0 -6.1758 9.2940 1.0944 H 0 0 0 0 0 0 -6.9235 4.8030 2.0188 H 0 0 0 0 0 0 -5.9523 3.1410 0.4938 H 0 0 0 0 0 0 -5.1467 6.2625 -2.3917 H 0 0 0 0 0 0 -6.1027 7.9260 -0.8662 H 0 0 0 0 0 0 -8.1632 4.0362 -1.8847 H 0 0 0 0 0 0 -9.7449 5.4698 -3.0851 H 0 0 0 0 0 0 -7.3361 5.1596 -6.6453 H 0 0 0 0 0 0 -5.7426 3.7170 -5.4423 H 0 0 0 0 0 0 -10.2610 6.5029 -5.1220 H 0 0 0 0 0 0 -7.8798 1.5668 -3.6421 H 0 0 0 0 0 0 -8.4332 0.0919 -1.1710 H 0 0 0 0 0 0 -7.6605 -1.3508 -3.7577 H 0 0 0 0 0 0 -6.7867 -1.4129 -2.2456 H 0 0 0 0 0 0 -8.6709 -2.5366 -1.1299 H 0 0 0 0 0 0 -8.2229 -3.4309 -2.5613 H 0 0 0 0 0 0 -10.7083 -3.1810 -2.3722 H 0 0 0 0 0 0 -10.0998 -2.4437 -3.8339 H 0 0 0 0 0 0 -10.8302 -0.9840 -1.2457 H 0 0 0 0 0 0 -11.7190 -0.9207 -2.7480 H 0 0 0 0 0 0 -10.2873 1.1023 -2.4448 H 0 0 0 0 0 0 -9.8422 0.2067 -3.8792 H 0 0 0 0 0 0 -3.1263 4.6408 -0.2613 H 0 0 0 0 0 0 -2.1075 5.0482 -1.6232 H 0 0 0 0 0 0 -3.9555 1.7790 0.4575 H 0 0 0 0 0 0 -3.5657 -0.3091 1.7565 H 0 0 0 0 0 0 -1.2415 -1.1231 2.1372 H 0 0 0 0 0 0 0.6992 0.1433 1.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00921218 > 11_R_10_20_13_12 > 26.1446 > 8.52083e-05 > 1 > 11_R_10_20_13_12 $$$$ ZINC00921219 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -6.0822 -1.9775 0.2422 C 0 0 0 0 0 0 -5.4375 -0.9161 -0.6420 C 0 0 0 0 0 0 -4.7446 -1.2767 -1.5920 O 0 0 0 0 0 0 -5.6848 0.5143 -0.3048 C 0 0 0 0 0 0 -6.3660 0.9031 0.8730 C 0 0 0 0 0 0 -6.5721 2.2667 1.1595 C 0 0 0 0 0 0 -6.1041 3.2556 0.2752 C 0 0 0 0 0 0 -5.4275 2.8835 -0.9058 C 0 0 0 0 0 0 -5.2144 1.5145 -1.1838 C 0 0 0 0 0 0 -4.9446 3.8727 -1.8168 N 0 0 0 0 0 0 -5.8397 4.3834 -2.8896 C 0 0 1 0 0 0 -5.2931 5.0161 -3.5897 H 0 0 0 0 0 0 -6.4534 3.2464 -3.6771 C 0 0 0 0 0 0 -7.5480 2.4659 -3.2176 C 0 0 0 0 0 0 -8.0751 1.4082 -3.9812 C 0 0 0 0 0 0 -7.5135 1.0944 -5.2289 C 0 0 0 0 0 0 -6.4234 1.8430 -5.7065 C 0 0 0 0 0 0 -5.9054 2.9015 -4.9356 C 0 0 0 0 0 0 -8.0281 0.0670 -5.9612 O 0 0 0 0 0 0 -6.9538 5.3287 -2.3810 C 0 0 0 0 0 0 -6.8370 5.9021 -1.2990 O 0 0 0 0 0 0 -8.0122 5.5367 -3.1800 N 0 0 0 0 0 0 -9.1541 6.3869 -2.8712 C 0 0 0 0 0 0 -10.1832 5.6124 -2.0226 C 0 0 0 0 0 0 -11.4394 6.4559 -1.7524 C 0 0 0 0 0 0 -12.0700 6.9557 -3.0617 C 0 0 0 0 0 0 -11.0477 7.7341 -3.9048 C 0 0 0 0 0 0 -9.7929 6.8898 -4.1798 C 0 0 0 0 0 0 -3.6381 4.2420 -1.7928 C 0 0 0 0 0 0 -3.1334 4.9475 -2.6697 O 0 0 0 0 0 0 -2.7512 3.7249 -0.6422 C 0 0 0 0 0 0 -1.4077 4.2759 -0.6608 N 0 0 0 0 0 0 -0.2717 3.7724 -1.2659 C 0 0 0 0 0 0 0.0465 2.6473 -2.0478 C 0 0 0 0 0 0 1.3744 2.4857 -2.4905 C 0 0 0 0 0 0 2.3548 3.4425 -2.1479 C 0 0 0 0 0 0 2.0162 4.5659 -1.3622 C 0 0 0 0 0 0 0.6901 4.7438 -0.9104 C 0 0 0 0 0 0 0.1038 5.7327 -0.1392 N 0 0 0 0 0 0 -1.1556 5.4438 -0.0047 N 0 0 0 0 0 0 -7.1601 -1.8264 0.2925 H 0 0 0 0 0 0 -5.8937 -2.9698 -0.1671 H 0 0 0 0 0 0 -5.6673 -1.9361 1.2487 H 0 0 0 0 0 0 -6.7362 0.1692 1.5738 H 0 0 0 0 0 0 -7.0912 2.5576 2.0618 H 0 0 0 0 0 0 -6.2667 4.2975 0.5138 H 0 0 0 0 0 0 -4.7012 1.2283 -2.0929 H 0 0 0 0 0 0 -7.9914 2.6725 -2.2533 H 0 0 0 0 0 0 -8.9077 0.8316 -3.6046 H 0 0 0 0 0 0 -5.9727 1.6140 -6.6610 H 0 0 0 0 0 0 -5.0602 3.4553 -5.3206 H 0 0 0 0 0 0 -7.5496 -0.1125 -6.7556 H 0 0 0 0 0 0 -8.0355 5.0134 -4.0432 H 0 0 0 0 0 0 -8.8101 7.2548 -2.3033 H 0 0 0 0 0 0 -10.4687 4.6911 -2.5323 H 0 0 0 0 0 0 -9.7351 5.3136 -1.0735 H 0 0 0 0 0 0 -11.1765 7.3080 -1.1238 H 0 0 0 0 0 0 -12.1659 5.8703 -1.1880 H 0 0 0 0 0 0 -12.9309 7.5886 -2.8423 H 0 0 0 0 0 0 -12.4497 6.1078 -3.6339 H 0 0 0 0 0 0 -10.7646 8.6496 -3.3833 H 0 0 0 0 0 0 -11.5013 8.0446 -4.8468 H 0 0 0 0 0 0 -9.0716 7.4824 -4.7445 H 0 0 0 0 0 0 -10.0634 6.0436 -4.8132 H 0 0 0 0 0 0 -2.6702 2.6399 -0.6989 H 0 0 0 0 0 0 -3.2116 3.9677 0.3162 H 0 0 0 0 0 0 -0.7118 1.9238 -2.3078 H 0 0 0 0 0 0 1.6420 1.6303 -3.0942 H 0 0 0 0 0 0 3.3716 3.3166 -2.4898 H 0 0 0 0 0 0 2.7682 5.2960 -1.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00921219 > 11_S_10_20_13_12 > 24.464 > 0.000108207 > 1 > 11_S_10_20_13_12 $$$$ ZINC00921220 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -7.3412 8.8237 0.7897 C 0 0 0 0 0 0 -6.8045 8.0049 -0.3789 C 0 0 0 0 0 0 -6.7660 8.5210 -1.4940 O 0 0 0 0 0 0 -6.3520 6.6114 -0.1039 C 0 0 0 0 0 0 -6.3659 6.0608 1.1996 C 0 0 0 0 0 0 -5.9286 4.7405 1.4196 C 0 0 0 0 0 0 -5.4751 3.9554 0.3445 C 0 0 0 0 0 0 -5.4579 4.4882 -0.9625 C 0 0 0 0 0 0 -5.8918 5.8161 -1.1771 C 0 0 0 0 0 0 -4.9928 3.7134 -2.0693 N 0 0 0 0 0 0 -5.9263 2.7770 -2.7524 C 0 0 2 0 0 0 -5.4923 2.3919 -3.6758 H 0 0 0 0 0 0 -7.2347 3.4504 -3.1042 C 0 0 0 0 0 0 -8.2534 3.7443 -2.1586 C 0 0 0 0 0 0 -9.4529 4.3788 -2.5328 C 0 0 0 0 0 0 -9.6654 4.7393 -3.8747 C 0 0 0 0 0 0 -8.6735 4.4663 -4.8302 C 0 0 0 0 0 0 -7.4761 3.8343 -4.4447 C 0 0 0 0 0 0 -10.8213 5.3512 -4.2570 O 0 0 0 0 0 0 -6.2111 1.4824 -1.9557 C 0 0 0 0 0 0 -5.4418 1.1144 -1.0685 O 0 0 0 0 0 0 -7.2827 0.7553 -2.3085 N 0 0 0 0 0 0 -7.7003 -0.4969 -1.6922 C 0 0 0 0 0 0 -6.9825 -1.6897 -2.3546 C 0 0 0 0 0 0 -7.4678 -3.0290 -1.7767 C 0 0 0 0 0 0 -8.9939 -3.1691 -1.8935 C 0 0 0 0 0 0 -9.7105 -1.9833 -1.2282 C 0 0 0 0 0 0 -9.2293 -0.6438 -1.8089 C 0 0 0 0 0 0 -3.7630 3.9382 -2.6039 C 0 0 0 0 0 0 -3.4295 3.5012 -3.7073 O 0 0 0 0 0 0 -2.7344 4.7960 -1.8430 C 0 0 0 0 0 0 -1.4781 4.0863 -1.6729 N 0 0 0 0 0 0 -1.2264 2.9001 -1.0055 C 0 0 0 0 0 0 -1.9893 1.9438 -0.3100 C 0 0 0 0 0 0 -1.3340 0.8257 0.2417 C 0 0 0 0 0 0 0.0627 0.6817 0.0950 C 0 0 0 0 0 0 0.8130 1.6518 -0.6048 C 0 0 0 0 0 0 0.1717 2.7775 -1.1667 C 0 0 0 0 0 0 0.6630 3.8545 -1.8836 N 0 0 0 0 0 0 -0.3361 4.6289 -2.1816 N 0 0 0 0 0 0 -6.5667 8.9625 1.5433 H 0 0 0 0 0 0 -7.6615 9.8057 0.4420 H 0 0 0 0 0 0 -8.1968 8.3242 1.2429 H 0 0 0 0 0 0 -6.7064 6.6363 2.0478 H 0 0 0 0 0 0 -5.9380 4.3269 2.4182 H 0 0 0 0 0 0 -5.1365 2.9484 0.5392 H 0 0 0 0 0 0 -5.8864 6.2238 -2.1800 H 0 0 0 0 0 0 -8.1119 3.4853 -1.1185 H 0 0 0 0 0 0 -10.1996 4.5847 -1.7803 H 0 0 0 0 0 0 -8.8282 4.7479 -5.8620 H 0 0 0 0 0 0 -6.7265 3.6477 -5.2012 H 0 0 0 0 0 0 -11.4031 5.5537 -3.5414 H 0 0 0 0 0 0 -7.8636 1.1356 -3.0419 H 0 0 0 0 0 0 -7.4405 -0.4766 -0.6310 H 0 0 0 0 0 0 -7.1541 -1.6775 -3.4319 H 0 0 0 0 0 0 -5.9040 -1.6018 -2.2132 H 0 0 0 0 0 0 -7.1721 -3.1011 -0.7290 H 0 0 0 0 0 0 -6.9766 -3.8553 -2.2918 H 0 0 0 0 0 0 -9.3177 -4.1048 -1.4358 H 0 0 0 0 0 0 -9.2777 -3.2274 -2.9454 H 0 0 0 0 0 0 -9.5277 -2.0022 -0.1528 H 0 0 0 0 0 0 -10.7890 -2.0797 -1.3588 H 0 0 0 0 0 0 -9.7251 0.1781 -1.2905 H 0 0 0 0 0 0 -9.5324 -0.5783 -2.8550 H 0 0 0 0 0 0 -3.0581 5.1040 -0.8511 H 0 0 0 0 0 0 -2.5631 5.7091 -2.4139 H 0 0 0 0 0 0 -3.0588 2.0514 -0.2089 H 0 0 0 0 0 0 -1.9041 0.0762 0.7721 H 0 0 0 0 0 0 0.5617 -0.1779 0.5177 H 0 0 0 0 0 0 1.8809 1.5380 -0.7164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 40 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC00921220 > 11_R_10_20_13_12 > 24.3317 > 9.4804e-05 > 1 > 11_R_10_20_13_12 $$$$ ZINC00921242 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 1.8838 5.9611 -1.3210 C 0 0 0 0 0 0 1.3327 4.7295 -1.7373 C 0 0 0 0 0 0 -0.0137 4.4272 -1.4520 C 0 0 0 0 0 0 -0.7836 5.3727 -0.7509 C 0 0 0 0 0 0 -0.2563 6.6121 -0.3251 C 0 0 0 0 0 0 1.0950 6.8983 -0.6186 C 0 0 0 0 0 0 -1.2292 7.3391 0.3389 N 0 0 0 0 0 0 -2.3230 6.6385 0.3418 N 0 0 0 0 0 0 -2.0859 5.4568 -0.2952 N 0 0 0 0 0 0 -3.1572 4.4825 -0.4068 C 0 0 0 0 0 0 -4.0131 4.6624 -1.6769 C 0 0 0 0 0 0 -3.6444 5.4620 -2.5402 O 0 0 0 0 0 0 -5.1311 3.9038 -1.8160 N 0 0 0 0 0 0 -5.3913 2.8360 -0.9021 C 0 0 0 0 0 0 -4.7447 1.5819 -1.0862 C 0 0 0 0 0 0 -4.9783 0.5097 -0.1963 C 0 0 0 0 0 0 -5.8611 0.7275 0.8722 C 0 0 0 0 0 0 -6.4860 1.9425 1.0599 C 0 0 0 0 0 0 -6.2738 3.0246 0.1918 C 0 0 0 0 0 0 -7.2759 1.8814 2.1611 O 0 0 0 0 0 0 -7.1295 0.5798 2.6680 C 0 0 0 0 0 0 -6.2409 -0.1353 1.8477 O 0 0 0 0 0 0 -6.0105 4.0928 -3.0015 C 0 0 1 0 0 0 -5.6030 4.8452 -3.6776 H 0 0 0 0 0 0 -6.1685 2.8068 -3.7825 C 0 0 0 0 0 0 -7.0115 1.7356 -3.3816 C 0 0 0 0 0 0 -7.1180 0.5523 -4.1363 C 0 0 0 0 0 0 -6.3749 0.4081 -5.3206 C 0 0 0 0 0 0 -5.5293 1.4483 -5.7386 C 0 0 0 0 0 0 -5.4291 2.6271 -4.9756 C 0 0 0 0 0 0 -6.4640 -0.7302 -6.0643 O 0 0 0 0 0 0 -7.4065 4.6657 -2.6617 C 0 0 0 0 0 0 -7.5939 5.2576 -1.6001 O 0 0 0 0 0 0 -8.3764 4.5385 -3.5810 N 0 0 0 0 0 0 -9.7470 5.0111 -3.4372 C 0 0 0 0 0 0 -10.5908 3.9784 -2.6621 C 0 0 0 0 0 0 -12.0630 4.4103 -2.5685 C 0 0 0 0 0 0 -12.6583 4.6745 -3.9605 C 0 0 0 0 0 0 -11.8227 5.7091 -4.7308 C 0 0 0 0 0 0 -10.3510 5.2760 -4.8294 C 0 0 0 0 0 0 2.9158 6.1907 -1.5423 H 0 0 0 0 0 0 1.9432 4.0198 -2.2772 H 0 0 0 0 0 0 -0.4465 3.4908 -1.7706 H 0 0 0 0 0 0 1.5191 7.8397 -0.3029 H 0 0 0 0 0 0 -2.7123 3.4881 -0.4020 H 0 0 0 0 0 0 -3.7878 4.5619 0.4796 H 0 0 0 0 0 0 -4.0779 1.4343 -1.9245 H 0 0 0 0 0 0 -4.4982 -0.4482 -0.3319 H 0 0 0 0 0 0 -6.7729 3.9664 0.3689 H 0 0 0 0 0 0 -6.7345 0.6255 3.6837 H 0 0 0 0 0 0 -8.0993 0.0810 2.6809 H 0 0 0 0 0 0 -7.5861 1.8160 -2.4688 H 0 0 0 0 0 0 -7.7697 -0.2372 -3.7919 H 0 0 0 0 0 0 -4.9520 1.3407 -6.6458 H 0 0 0 0 0 0 -4.7628 3.4070 -5.3178 H 0 0 0 0 0 0 -7.0443 -1.3809 -5.7011 H 0 0 0 0 0 0 -8.1395 4.0312 -4.4211 H 0 0 0 0 0 0 -9.7435 5.9520 -2.8814 H 0 0 0 0 0 0 -10.5296 3.0049 -3.1506 H 0 0 0 0 0 0 -10.1871 3.8452 -1.6570 H 0 0 0 0 0 0 -12.1384 5.3130 -1.9605 H 0 0 0 0 0 0 -12.6432 3.6439 -2.0536 H 0 0 0 0 0 0 -13.6873 5.0238 -3.8648 H 0 0 0 0 0 0 -12.7014 3.7420 -4.5251 H 0 0 0 0 0 0 -11.8856 6.6763 -4.2299 H 0 0 0 0 0 0 -12.2363 5.8527 -5.7297 H 0 0 0 0 0 0 -9.7780 6.0482 -5.3449 H 0 0 0 0 0 0 -10.2835 4.3770 -5.4439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC00921242 > 23_S_13_32_25_24 > 33.5742 > 8.55303e-05 > 1 > 23_S_13_32_25_24 $$$$ ZINC00921243 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 0.0746 0.5978 0.0567 C 0 0 0 0 0 0 -1.3170 0.7581 0.2333 C 0 0 0 0 0 0 -1.9670 1.8953 -0.2844 C 0 0 0 0 0 0 -1.2041 2.8541 -0.9763 C 0 0 0 0 0 0 0.1887 2.7154 -1.1676 C 0 0 0 0 0 0 0.8249 1.5705 -0.6395 C 0 0 0 0 0 0 0.6807 3.7986 -1.8747 N 0 0 0 0 0 0 -0.3132 4.5919 -2.1388 N 0 0 0 0 0 0 -1.4520 4.0559 -1.6163 N 0 0 0 0 0 0 -2.7027 4.7821 -1.7511 C 0 0 0 0 0 0 -3.7424 3.9606 -2.5363 C 0 0 0 0 0 0 -3.4178 3.5556 -3.6544 O 0 0 0 0 0 0 -4.9731 3.7335 -2.0054 N 0 0 0 0 0 0 -5.4347 4.4947 -0.8875 C 0 0 0 0 0 0 -5.4582 3.9315 0.4180 C 0 0 0 0 0 0 -5.9117 4.6872 1.5226 C 0 0 0 0 0 0 -6.3321 6.0051 1.2879 C 0 0 0 0 0 0 -6.3069 6.5591 0.0256 C 0 0 0 0 0 0 -5.8610 5.8333 -1.0893 C 0 0 0 0 0 0 -6.7620 7.8358 0.0796 O 0 0 0 0 0 0 -7.0742 8.0753 1.4282 C 0 0 0 0 0 0 -6.8036 6.9166 2.1750 O 0 0 0 0 0 0 -5.9124 2.8153 -2.7054 C 0 0 2 0 0 0 -5.4846 2.4505 -3.6398 H 0 0 0 0 0 0 -7.2214 3.4994 -3.0333 C 0 0 0 0 0 0 -8.2355 3.7696 -2.0757 C 0 0 0 0 0 0 -9.4342 4.4183 -2.4268 C 0 0 0 0 0 0 -9.6508 4.8175 -3.7569 C 0 0 0 0 0 0 -8.6643 4.5672 -4.7243 C 0 0 0 0 0 0 -7.4676 3.9205 -4.3618 C 0 0 0 0 0 0 -10.8052 5.4460 -4.1162 O 0 0 0 0 0 0 -6.1948 1.5045 -1.9347 C 0 0 0 0 0 0 -5.4214 1.1188 -1.0587 O 0 0 0 0 0 0 -7.2684 0.7853 -2.2971 N 0 0 0 0 0 0 -7.6840 -0.4783 -1.7029 C 0 0 0 0 0 0 -6.9709 -1.6587 -2.3921 C 0 0 0 0 0 0 -7.4544 -3.0084 -1.8375 C 0 0 0 0 0 0 -8.9812 -3.1449 -1.9488 C 0 0 0 0 0 0 -9.6931 -1.9716 -1.2569 C 0 0 0 0 0 0 -9.2137 -0.6216 -1.8142 C 0 0 0 0 0 0 0.5695 -0.2763 0.4537 H 0 0 0 0 0 0 -1.8871 0.0066 0.7610 H 0 0 0 0 0 0 -3.0327 2.0159 -0.1601 H 0 0 0 0 0 0 1.8886 1.4441 -0.7741 H 0 0 0 0 0 0 -3.0185 5.0532 -0.7458 H 0 0 0 0 0 0 -2.5270 5.7152 -2.2875 H 0 0 0 0 0 0 -5.1246 2.9187 0.5887 H 0 0 0 0 0 0 -5.9333 4.2675 2.5175 H 0 0 0 0 0 0 -5.8623 6.2859 -2.0706 H 0 0 0 0 0 0 -6.4688 8.9017 1.8028 H 0 0 0 0 0 0 -8.1302 8.3322 1.5198 H 0 0 0 0 0 0 -8.0916 3.4816 -1.0434 H 0 0 0 0 0 0 -10.1761 4.6066 -1.6648 H 0 0 0 0 0 0 -8.8230 4.8772 -5.7473 H 0 0 0 0 0 0 -6.7221 3.7515 -5.1265 H 0 0 0 0 0 0 -11.3922 5.6096 -3.3947 H 0 0 0 0 0 0 -7.8534 1.1801 -3.0194 H 0 0 0 0 0 0 -7.4187 -0.4789 -0.6429 H 0 0 0 0 0 0 -7.1482 -1.6256 -3.4680 H 0 0 0 0 0 0 -5.8916 -1.5746 -2.2548 H 0 0 0 0 0 0 -7.1532 -3.1010 -0.7930 H 0 0 0 0 0 0 -6.9668 -3.8252 -2.3711 H 0 0 0 0 0 0 -9.3034 -4.0890 -1.5074 H 0 0 0 0 0 0 -9.2708 -3.1828 -3.0001 H 0 0 0 0 0 0 -9.5045 -2.0114 -0.1830 H 0 0 0 0 0 0 -10.7724 -2.0645 -1.3833 H 0 0 0 0 0 0 -9.7059 0.1905 -1.2771 H 0 0 0 0 0 0 -9.5225 -0.5355 -2.8571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC00921243 > 23_R_13_32_25_24 > 32.7235 > 6.46587e-05 > 1 > 23_R_13_32_25_24 $$$$ ZINC00921352 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.5764 4.7208 -7.5343 C 0 0 0 0 0 0 1.1333 4.6643 -6.0790 C 0 0 0 0 0 0 0.9123 5.7111 -5.4749 O 0 0 0 0 0 0 0.9969 3.4360 -5.5518 N 0 0 0 0 0 0 0.5820 3.0935 -4.2387 C 0 0 0 0 0 0 -0.1038 1.8760 -4.0581 C 0 0 0 0 0 0 -0.5648 1.5010 -2.7825 C 0 0 0 0 0 0 -0.3328 2.3279 -1.6571 C 0 0 0 0 0 0 0.3914 3.5294 -1.8383 C 0 0 0 0 0 0 0.8515 3.9047 -3.1135 C 0 0 0 0 0 0 -0.9079 1.9900 -0.3803 N 0 0 0 0 0 0 -1.9517 2.8982 0.1803 C 0 0 1 0 0 0 -2.6680 2.3131 0.7571 H 0 0 0 0 0 0 -1.4279 3.9804 1.1097 C 0 0 0 0 0 0 -0.0605 4.1006 1.4740 C 0 0 0 0 0 0 0.3940 5.0959 2.3601 C 0 0 0 0 0 0 -0.5186 5.9983 2.9308 C 0 0 0 0 0 0 -1.8821 5.8880 2.6197 C 0 0 0 0 0 0 -2.3242 4.8869 1.7349 C 0 0 0 0 0 0 -0.0968 6.9688 3.7892 O 0 0 0 0 0 0 -2.8668 3.4887 -0.9215 C 0 0 0 0 0 0 -3.7479 2.7805 -1.4051 O 0 0 0 0 0 0 -2.6420 4.7444 -1.3386 N 0 0 0 0 0 0 -3.3142 5.4044 -2.4494 C 0 0 0 0 0 0 -2.5634 5.1147 -3.7651 C 0 0 0 0 0 0 -3.1860 5.8656 -4.9514 C 0 0 0 0 0 0 -3.2515 7.3762 -4.6785 C 0 0 0 0 0 0 -4.0075 7.6704 -3.3727 C 0 0 0 0 0 0 -3.3831 6.9202 -2.1847 C 0 0 0 0 0 0 -0.6108 0.7864 0.1892 C 0 0 0 0 0 0 0.1628 -0.0302 -0.3175 O 0 0 0 0 0 0 -1.2537 0.4178 1.4984 C 0 0 0 0 0 0 -2.1362 -0.6874 1.5615 C 0 0 0 0 0 0 -2.7230 -1.0753 2.7193 N 0 0 0 0 0 0 -2.4002 -0.3637 3.8239 C 0 0 0 0 0 0 -1.5008 0.7247 3.7722 C 0 0 0 0 0 0 -0.9204 1.1164 2.6144 N 0 0 0 0 0 0 0.8339 4.2508 -8.1790 H 0 0 0 0 0 0 1.6957 5.7567 -7.8536 H 0 0 0 0 0 0 2.5322 4.2136 -7.6651 H 0 0 0 0 0 0 1.1216 2.6664 -6.1892 H 0 0 0 0 0 0 -0.3128 1.2319 -4.8996 H 0 0 0 0 0 0 -1.1242 0.5820 -2.6796 H 0 0 0 0 0 0 0.5896 4.1983 -1.0181 H 0 0 0 0 0 0 1.3956 4.8325 -3.2162 H 0 0 0 0 0 0 0.6754 3.4106 1.0887 H 0 0 0 0 0 0 1.4455 5.1477 2.6016 H 0 0 0 0 0 0 -2.5930 6.5679 3.0670 H 0 0 0 0 0 0 -3.3844 4.8226 1.5332 H 0 0 0 0 0 0 0.8330 6.9547 3.9548 H 0 0 0 0 0 0 -1.9015 5.2509 -0.8761 H 0 0 0 0 0 0 -4.3348 5.0239 -2.5341 H 0 0 0 0 0 0 -1.5177 5.4110 -3.6707 H 0 0 0 0 0 0 -2.5607 4.0428 -3.9690 H 0 0 0 0 0 0 -4.1885 5.4806 -5.1428 H 0 0 0 0 0 0 -2.6025 5.6762 -5.8532 H 0 0 0 0 0 0 -3.7347 7.8852 -5.5134 H 0 0 0 0 0 0 -2.2391 7.7793 -4.6173 H 0 0 0 0 0 0 -5.0528 7.3774 -3.4812 H 0 0 0 0 0 0 -4.0068 8.7432 -3.1767 H 0 0 0 0 0 0 -3.9626 7.1170 -1.2817 H 0 0 0 0 0 0 -2.3815 7.3128 -2.0027 H 0 0 0 0 0 0 -2.3805 -1.2590 0.6774 H 0 0 0 0 0 0 -2.8580 -0.6646 4.7547 H 0 0 0 0 0 0 -1.2479 1.2817 4.6624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 M END > ZINC00921352 > 12_S_11_21_14_13 > 59.832 > 8.9134e-05 > 1 > 12_S_11_21_14_13 $$$$ ZINC00921662 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.0774 13.7721 5.6832 C 0 0 0 0 0 0 -1.4973 12.9692 4.5273 C 0 0 0 0 0 0 -0.3315 13.1570 4.1877 O 0 0 0 0 0 0 -2.3231 12.0754 3.9577 N 0 0 0 0 0 0 -2.0400 11.1898 2.8858 C 0 0 0 0 0 0 -1.1392 11.5100 1.8453 C 0 0 0 0 0 0 -0.8749 10.5821 0.8216 C 0 0 0 0 0 0 -1.5166 9.3216 0.8067 C 0 0 0 0 0 0 -2.4471 9.0235 1.8312 C 0 0 0 0 0 0 -2.7126 9.9522 2.8545 C 0 0 0 0 0 0 -1.1697 8.3200 -0.1689 N 0 0 0 0 0 0 0.2253 7.7880 -0.1619 C 0 0 1 0 0 0 0.2174 6.7446 -0.4768 H 0 0 0 0 0 0 1.1927 8.5113 -1.0838 C 0 0 0 0 0 0 0.8032 9.5725 -1.9432 C 0 0 0 0 0 0 1.7163 10.2100 -2.8043 C 0 0 0 0 0 0 3.0548 9.7886 -2.8490 C 0 0 0 0 0 0 3.4664 8.7170 -2.0409 C 0 0 0 0 0 0 2.5438 8.0861 -1.1854 C 0 0 0 0 0 0 0.7959 7.6648 1.2731 C 0 0 0 0 0 0 0.4474 6.7156 1.9730 O 0 0 0 0 0 0 1.6251 8.6216 1.7180 N 0 0 0 0 0 0 2.1453 8.7343 3.0736 C 0 0 0 0 0 0 1.1675 9.5477 3.9461 C 0 0 0 0 0 0 1.7192 9.7686 5.3623 C 0 0 0 0 0 0 3.1022 10.4367 5.3203 C 0 0 0 0 0 0 4.0832 9.6243 4.4596 C 0 0 0 0 0 0 3.5317 9.4044 3.0413 C 0 0 0 0 0 0 -2.1513 7.7737 -0.9430 C 0 0 0 0 0 0 -3.3346 8.1169 -0.8786 O 0 0 0 0 0 0 -1.7925 6.6909 -1.9237 C 0 0 0 0 0 0 -2.3202 5.3879 -1.7563 C 0 0 0 0 0 0 -2.0479 4.3835 -2.6237 N 0 0 0 0 0 0 -1.2618 4.6984 -3.6790 C 0 0 0 0 0 0 -0.7522 6.0030 -3.8651 C 0 0 0 0 0 0 -1.0182 7.0038 -2.9946 N 0 0 0 0 0 0 -1.3456 14.4939 6.0474 H 0 0 0 0 0 0 -2.9638 14.3200 5.3639 H 0 0 0 0 0 0 -2.3452 13.1143 6.5098 H 0 0 0 0 0 0 -3.2213 11.9608 4.3984 H 0 0 0 0 0 0 -0.6258 12.4605 1.8291 H 0 0 0 0 0 0 -0.1541 10.8574 0.0702 H 0 0 0 0 0 0 -2.9462 8.0651 1.8541 H 0 0 0 0 0 0 -3.4145 9.6874 3.6315 H 0 0 0 0 0 0 -0.2215 9.9128 -1.9710 H 0 0 0 0 0 0 1.3836 11.0177 -3.4407 H 0 0 0 0 0 0 3.7571 10.2736 -3.5117 H 0 0 0 0 0 0 4.4897 8.3720 -2.0819 H 0 0 0 0 0 0 2.8919 7.2540 -0.5889 H 0 0 0 0 0 0 1.8578 9.3569 1.0664 H 0 0 0 0 0 0 2.2560 7.7363 3.5041 H 0 0 0 0 0 0 0.9781 10.5189 3.4868 H 0 0 0 0 0 0 0.2025 9.0418 4.0019 H 0 0 0 0 0 0 1.7861 8.8122 5.8824 H 0 0 0 0 0 0 1.0258 10.3862 5.9345 H 0 0 0 0 0 0 3.4941 10.5461 6.3322 H 0 0 0 0 0 0 3.0064 11.4463 4.9169 H 0 0 0 0 0 0 4.2716 8.6592 4.9321 H 0 0 0 0 0 0 5.0448 10.1361 4.4094 H 0 0 0 0 0 0 4.2297 8.7936 2.4672 H 0 0 0 0 0 0 3.4684 10.3667 2.5308 H 0 0 0 0 0 0 -2.9577 5.1465 -0.9176 H 0 0 0 0 0 0 -1.0398 3.9080 -4.3809 H 0 0 0 0 0 0 -0.1294 6.2424 -4.7145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 M END > ZINC00921662 > 12_S_11_20_14_13 > 65.5379 > 0.000104023 > 1 > 12_S_11_20_14_13 $$$$ ZINC00921665 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.6959 -0.9126 5.6605 C 0 0 0 0 0 0 -6.9093 0.2472 5.0654 C 0 0 0 0 0 0 -6.5616 1.1737 5.7926 O 0 0 0 0 0 0 -6.6686 0.1770 3.7454 N 0 0 0 0 0 0 -5.9557 1.0922 2.9258 C 0 0 0 0 0 0 -4.9290 1.9333 3.4160 C 0 0 0 0 0 0 -4.2442 2.8006 2.5445 C 0 0 0 0 0 0 -4.5788 2.8443 1.1728 C 0 0 0 0 0 0 -5.5869 1.9888 0.6786 C 0 0 0 0 0 0 -6.2655 1.1160 1.5497 C 0 0 0 0 0 0 -3.9018 3.7474 0.2965 N 0 0 0 0 0 0 -4.5148 5.0757 0.0102 C 0 0 2 0 0 0 -3.8224 5.7364 -0.5075 H 0 0 0 0 0 0 -4.9275 5.7944 1.2773 C 0 0 0 0 0 0 -6.0576 5.4376 2.0612 C 0 0 0 0 0 0 -6.3954 6.1345 3.2360 C 0 0 0 0 0 0 -5.6066 7.2157 3.6623 C 0 0 0 0 0 0 -4.4797 7.5889 2.9108 C 0 0 0 0 0 0 -4.1484 6.8833 1.7384 C 0 0 0 0 0 0 -5.7139 4.9940 -0.9623 C 0 0 0 0 0 0 -5.7561 4.0904 -1.7959 O 0 0 0 0 0 0 -6.6407 5.9629 -0.9184 N 0 0 0 0 0 0 -7.8148 6.0553 -1.7757 C 0 0 0 0 0 0 -7.4681 6.7884 -3.0870 C 0 0 0 0 0 0 -8.7106 6.9719 -3.9734 C 0 0 0 0 0 0 -9.8359 7.6959 -3.2172 C 0 0 0 0 0 0 -10.1862 6.9625 -1.9127 C 0 0 0 0 0 0 -8.9454 6.7824 -1.0235 C 0 0 0 0 0 0 -2.6690 3.3989 -0.1616 C 0 0 0 0 0 0 -2.0521 2.4061 0.2337 O 0 0 0 0 0 0 -2.0306 4.2546 -1.2196 C 0 0 0 0 0 0 -2.4852 4.1904 -2.5598 C 0 0 0 0 0 0 -1.9490 4.9600 -3.5371 N 0 0 0 0 0 0 -0.9383 5.7807 -3.1692 C 0 0 0 0 0 0 -0.4782 5.8447 -1.8346 C 0 0 0 0 0 0 -1.0262 5.0919 -0.8529 N 0 0 0 0 0 0 -8.6922 -0.9651 5.2219 H 0 0 0 0 0 0 -7.1802 -1.8565 5.4847 H 0 0 0 0 0 0 -7.8056 -0.7821 6.7376 H 0 0 0 0 0 0 -7.0915 -0.6004 3.2654 H 0 0 0 0 0 0 -4.6467 1.9231 4.4586 H 0 0 0 0 0 0 -3.4677 3.4417 2.9372 H 0 0 0 0 0 0 -5.8439 1.9913 -0.3710 H 0 0 0 0 0 0 -7.0332 0.4713 1.1480 H 0 0 0 0 0 0 -6.6772 4.6013 1.7670 H 0 0 0 0 0 0 -7.2552 5.8300 3.8159 H 0 0 0 0 0 0 -5.8591 7.7490 4.5677 H 0 0 0 0 0 0 -3.8625 8.4132 3.2388 H 0 0 0 0 0 0 -3.2679 7.1872 1.1893 H 0 0 0 0 0 0 -6.5344 6.6544 -0.1889 H 0 0 0 0 0 0 -8.1605 5.0473 -2.0177 H 0 0 0 0 0 0 -7.0348 7.7647 -2.8658 H 0 0 0 0 0 0 -6.7083 6.2308 -3.6371 H 0 0 0 0 0 0 -9.0641 5.9962 -4.3100 H 0 0 0 0 0 0 -8.4463 7.5295 -4.8726 H 0 0 0 0 0 0 -10.7206 7.7724 -3.8507 H 0 0 0 0 0 0 -9.5291 8.7187 -2.9933 H 0 0 0 0 0 0 -10.6136 5.9860 -2.1455 H 0 0 0 0 0 0 -10.9557 7.5137 -1.3709 H 0 0 0 0 0 0 -9.2172 6.2245 -0.1261 H 0 0 0 0 0 0 -8.6015 7.7617 -0.6869 H 0 0 0 0 0 0 -3.2870 3.5257 -2.8489 H 0 0 0 0 0 0 -0.4950 6.3921 -3.9413 H 0 0 0 0 0 0 0.3282 6.5067 -1.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 M END > ZINC00921665 > 12_R_11_20_14_13 > 64.5112 > 6.36255e-05 > 1 > 12_R_11_20_14_13 $$$$ ZINC00959305 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 1.5832 0.3932 0.9396 C 0 0 0 0 0 0 0.4893 1.2558 1.1444 C 0 0 0 0 0 0 0.6894 2.6443 1.2515 C 0 0 0 0 0 0 1.9988 3.1769 1.1261 C 0 0 0 0 0 0 3.0911 2.3099 0.9336 C 0 0 0 0 0 0 2.8945 0.9122 0.8448 C 0 0 0 0 0 0 4.0472 0.0116 0.6073 C 0 0 0 0 0 0 5.0082 0.3736 -0.2731 C 0 0 0 0 0 0 6.1497 -0.3355 -0.5543 O 0 0 0 0 0 0 6.3822 -1.5197 0.1007 C 0 0 0 0 0 0 7.5480 -2.2466 -0.2133 C 0 0 0 0 0 0 7.8378 -3.4709 0.4408 C 0 0 0 0 0 0 6.9336 -3.9506 1.4086 C 0 0 0 0 0 0 5.7667 -3.2301 1.7269 C 0 0 0 0 0 0 5.4870 -2.0109 1.0736 C 0 0 0 0 0 0 4.2630 -1.2340 1.3883 C 0 0 0 0 0 0 3.4715 -1.6121 2.2544 O 0 0 0 0 0 0 8.9511 -4.2506 0.2035 O 0 0 0 0 0 0 9.9550 -3.8090 -0.7069 C 0 0 2 0 0 0 9.4879 -3.4231 -1.6136 H 0 0 0 0 0 0 10.7747 -5.0448 -1.1192 C 0 0 0 0 0 0 11.5793 -5.6395 0.0555 C 0 0 2 0 0 0 10.8658 -5.9387 0.8256 H 0 0 0 0 0 0 12.4989 -4.5732 0.6883 C 0 0 2 0 0 0 12.9690 -4.9882 1.5818 H 0 0 0 0 0 0 11.7340 -3.2903 1.0828 C 0 0 2 0 0 0 11.1190 -3.4932 1.9619 H 0 0 0 0 0 0 10.8416 -2.7251 -0.0457 C 0 0 1 0 0 0 10.2170 -1.9294 0.3609 H 0 0 0 0 0 0 11.6900 -2.1231 -1.0123 O 0 0 0 0 0 0 12.6808 -2.2767 1.3745 O 0 0 0 0 0 0 13.5379 -4.1895 -0.1974 O 0 0 0 0 0 0 12.3586 -6.9041 -0.3528 C 0 0 0 0 0 0 11.4608 -7.9401 -0.7035 O 0 0 0 0 0 0 2.2305 4.5317 1.1974 O 0 0 0 0 0 0 1.0664 5.3367 1.0445 C 0 0 0 0 0 0 -0.0681 4.7708 1.9128 C 0 0 0 0 0 0 -0.3975 3.4600 1.4670 O 0 0 0 0 0 0 1.4063 -0.6703 0.8633 H 0 0 0 0 0 0 -0.5084 0.8510 1.2289 H 0 0 0 0 0 0 4.0817 2.7334 0.8584 H 0 0 0 0 0 0 4.9608 1.2762 -0.8643 H 0 0 0 0 0 0 8.2032 -1.8311 -0.9631 H 0 0 0 0 0 0 7.1381 -4.8847 1.9120 H 0 0 0 0 0 0 5.0859 -3.6164 2.4729 H 0 0 0 0 0 0 10.1001 -5.7989 -1.5261 H 0 0 0 0 0 0 11.4533 -4.7818 -1.9310 H 0 0 0 0 0 0 12.3071 -2.8007 -1.2789 H 0 0 0 0 0 0 12.6102 -1.6838 0.6287 H 0 0 0 0 0 0 13.9930 -3.4912 0.2646 H 0 0 0 0 0 0 13.0241 -6.6931 -1.1916 H 0 0 0 0 0 0 12.9845 -7.2473 0.4722 H 0 0 0 0 0 0 11.9574 -8.6931 -0.9892 H 0 0 0 0 0 0 1.3016 6.3579 1.3446 H 0 0 0 0 0 0 0.7725 5.3675 -0.0056 H 0 0 0 0 0 0 0.2240 4.7428 2.9636 H 0 0 0 0 0 0 -0.9541 5.4016 1.8400 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 37 38 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 M END > ZINC00959305 > 19_R_18_28_21_20 > 22_S_24_33_21_23 > 24_R_32_26_22_25 > 26_R_31_28_24_27 > 28_S_30_26_19_29 > 43.8081 > 4.39502e-05 > 1 > 19_R_18_28_21_20 > 22_S_24_33_21_23 > 24_R_32_26_22_25 > 26_R_31_28_24_27 > 28_S_30_26_19_29 $$$$ ZINC00962261 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.1946 -6.1192 1.5889 C 0 0 0 0 0 0 5.9877 -6.4377 0.4568 C 0 0 0 0 0 0 5.5635 -6.0797 -0.8443 C 0 0 0 0 0 0 4.3355 -5.4071 -0.9641 C 0 0 0 0 0 0 3.5587 -5.1031 0.1370 C 0 0 0 0 0 0 3.9622 -5.4409 1.4396 C 0 0 0 0 0 0 2.3161 -4.3887 -0.3259 C 0 0 2 0 0 0 1.4563 -5.0276 -0.1261 H 0 0 0 0 0 0 2.5410 -4.2908 -1.7878 N 0 0 0 0 0 0 3.6743 -4.9077 -2.1918 C 0 0 0 0 0 0 4.0994 -5.0483 -3.3390 O 0 0 0 0 0 0 1.5838 -3.6412 -2.6827 C 0 0 0 0 0 0 2.1781 -2.3920 -3.3596 C 0 0 1 0 0 0 3.0673 -2.6507 -3.9367 H 0 0 0 0 0 0 1.1955 -1.6773 -4.2841 C 0 0 0 0 0 0 1.7611 -0.2757 -4.3051 C 0 0 0 0 0 0 2.2034 -0.1029 -2.8570 C 0 0 0 0 0 0 2.5589 -1.4069 -2.4002 O 0 0 0 0 0 0 2.1791 -3.0614 0.2612 N 0 0 0 0 0 0 1.0499 -2.3467 0.4222 C 0 0 0 0 0 0 -0.2157 -2.9530 0.5850 C 0 0 0 0 0 0 -1.3716 -2.1580 0.7062 C 0 0 0 0 0 0 -1.2705 -0.7542 0.6733 C 0 0 0 0 0 0 -0.0078 -0.1389 0.5459 C 0 0 0 0 0 0 1.1450 -0.9424 0.4113 C 0 0 0 0 0 0 0.0917 1.3569 0.4631 C 0 0 0 0 0 0 -0.5781 1.9366 -0.3916 O 0 0 0 0 0 0 0.9372 2.0051 1.3071 N 0 0 0 0 0 0 1.5519 1.4183 2.5139 C 0 0 0 0 0 0 1.1710 2.2124 3.7776 C 0 0 0 0 0 0 1.4970 3.7099 3.6390 C 0 0 0 0 0 0 0.8427 4.2576 2.3593 C 0 0 0 0 0 0 1.2491 3.4336 1.1251 C 0 0 0 0 0 0 1.0217 4.4898 4.8710 C 0 0 0 0 0 0 -0.1547 4.4846 5.2092 O 0 0 0 0 0 0 1.9243 5.1713 5.5639 N 0 0 0 0 0 0 5.5358 -6.3957 2.5760 H 0 0 0 0 0 0 6.9270 -6.9551 0.5890 H 0 0 0 0 0 0 6.1575 -6.3075 -1.7182 H 0 0 0 0 0 0 3.3492 -5.1862 2.2922 H 0 0 0 0 0 0 1.2800 -4.3604 -3.4440 H 0 0 0 0 0 0 0.6810 -3.3782 -2.1333 H 0 0 0 0 0 0 1.1362 -2.1318 -5.2735 H 0 0 0 0 0 0 0.1946 -1.6668 -3.8497 H 0 0 0 0 0 0 1.0390 0.4774 -4.6218 H 0 0 0 0 0 0 2.6242 -0.2276 -4.9705 H 0 0 0 0 0 0 1.3738 0.2656 -2.2526 H 0 0 0 0 0 0 3.0327 0.5973 -2.7545 H 0 0 0 0 0 0 3.0037 -2.4961 0.1139 H 0 0 0 0 0 0 -0.3243 -4.0257 0.6166 H 0 0 0 0 0 0 -2.3387 -2.6263 0.8169 H 0 0 0 0 0 0 -2.1614 -0.1453 0.7461 H 0 0 0 0 0 0 2.1054 -0.4684 0.2675 H 0 0 0 0 0 0 1.2657 0.3814 2.6851 H 0 0 0 0 0 0 2.6347 1.4154 2.3839 H 0 0 0 0 0 0 1.6869 1.7968 4.6443 H 0 0 0 0 0 0 0.1041 2.0830 3.9715 H 0 0 0 0 0 0 2.5785 3.8185 3.5469 H 0 0 0 0 0 0 1.1205 5.3024 2.2140 H 0 0 0 0 0 0 -0.2446 4.2438 2.4595 H 0 0 0 0 0 0 2.3216 3.5288 0.9524 H 0 0 0 0 0 0 0.7732 3.8591 0.2397 H 0 0 0 0 0 0 2.8923 5.1808 5.2898 H 0 0 0 0 0 0 1.5989 5.6800 6.3708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00962261 > 7_S_9_19_5_8 > 13_R_18_12_15_14 > 15.2964 > 5.29751e-05 > 1 > 7_S_9_19_5_8 > 13_R_18_12_15_14 $$$$ ZINC00962262 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.8391 1.3361 3.7719 C 0 0 0 0 0 0 3.8758 0.5352 3.2279 C 0 0 0 0 0 0 3.9748 0.3358 1.8310 C 0 0 0 0 0 0 3.0147 0.9606 1.0170 C 0 0 0 0 0 0 2.0086 1.7462 1.5448 C 0 0 0 0 0 0 1.8856 1.9536 2.9290 C 0 0 0 0 0 0 1.1494 2.2620 0.4195 C 0 0 1 0 0 0 1.2520 3.3466 0.3799 H 0 0 0 0 0 0 1.7800 1.6281 -0.7632 N 0 0 0 0 0 0 2.8797 0.9059 -0.4567 C 0 0 0 0 0 0 3.6379 0.3104 -1.2232 O 0 0 0 0 0 0 1.3232 1.8817 -2.1276 C 0 0 0 0 0 0 2.0774 3.0629 -2.7556 C 0 0 1 0 0 0 3.1523 2.8738 -2.7510 H 0 0 0 0 0 0 1.6157 3.3745 -4.1856 C 0 0 0 0 0 0 0.7947 4.6382 -4.0281 C 0 0 0 0 0 0 1.5037 5.3193 -2.8691 C 0 0 0 0 0 0 1.7987 4.2400 -1.9967 O 0 0 0 0 0 0 -0.2401 1.8359 0.5557 N 0 0 0 0 0 0 -1.3570 2.4068 0.0643 C 0 0 0 0 0 0 -1.3432 3.6614 -0.5863 C 0 0 0 0 0 0 -2.5331 4.2101 -1.0997 C 0 0 0 0 0 0 -3.7493 3.5171 -0.9543 C 0 0 0 0 0 0 -3.7808 2.2768 -0.2778 C 0 0 0 0 0 0 -2.5792 1.7210 0.2088 C 0 0 0 0 0 0 -5.0609 1.5036 -0.1365 C 0 0 0 0 0 0 -5.0911 0.3483 -0.5594 O 0 0 0 0 0 0 -6.1359 2.1119 0.4311 N 0 0 0 0 0 0 -6.0938 3.3636 1.2118 C 0 0 0 0 0 0 -6.6029 3.1412 2.6486 C 0 0 0 0 0 0 -8.0006 2.4972 2.6737 C 0 0 0 0 0 0 -7.9863 1.2124 1.8280 C 0 0 0 0 0 0 -7.4686 1.4842 0.4046 C 0 0 0 0 0 0 -8.4398 2.1969 4.1121 C 0 0 0 0 0 0 -7.7666 1.4836 4.8444 O 0 0 0 0 0 0 -9.5724 2.7356 4.5437 N 0 0 0 0 0 0 2.7762 1.4753 4.8415 H 0 0 0 0 0 0 4.5955 0.0703 3.8862 H 0 0 0 0 0 0 4.7545 -0.2751 1.3981 H 0 0 0 0 0 0 1.0886 2.5638 3.3291 H 0 0 0 0 0 0 1.4801 0.9828 -2.7256 H 0 0 0 0 0 0 0.2510 2.0638 -2.1429 H 0 0 0 0 0 0 2.4843 3.5746 -4.8145 H 0 0 0 0 0 0 1.0538 2.5621 -4.6481 H 0 0 0 0 0 0 0.7656 5.2488 -4.9308 H 0 0 0 0 0 0 -0.2292 4.3902 -3.7444 H 0 0 0 0 0 0 2.4327 5.7869 -3.1993 H 0 0 0 0 0 0 0.8891 6.0757 -2.3803 H 0 0 0 0 0 0 -0.3536 0.9488 1.0252 H 0 0 0 0 0 0 -0.4262 4.2149 -0.7166 H 0 0 0 0 0 0 -2.5080 5.1617 -1.6100 H 0 0 0 0 0 0 -4.6577 3.9372 -1.3626 H 0 0 0 0 0 0 -2.6108 0.7557 0.6947 H 0 0 0 0 0 0 -5.0969 3.7957 1.2848 H 0 0 0 0 0 0 -6.7099 4.1078 0.7060 H 0 0 0 0 0 0 -6.6198 4.0904 3.1859 H 0 0 0 0 0 0 -5.8935 2.5055 3.1828 H 0 0 0 0 0 0 -8.7082 3.1965 2.2264 H 0 0 0 0 0 0 -8.9879 0.7830 1.7812 H 0 0 0 0 0 0 -7.3549 0.4586 2.3031 H 0 0 0 0 0 0 -8.1519 2.1552 -0.1167 H 0 0 0 0 0 0 -7.4843 0.5534 -0.1655 H 0 0 0 0 0 0 -10.1322 3.3198 3.9459 H 0 0 0 0 0 0 -9.8499 2.5290 5.4904 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00962262 > 7_R_9_19_5_8 > 13_R_18_12_15_14 > 14.8145 > 6.70974e-05 > 1 > 7_R_9_19_5_8 > 13_R_18_12_15_14 $$$$ ZINC00962263 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.4294 -6.3028 -2.7508 C 0 0 0 0 0 0 4.2471 -5.9664 -3.8601 C 0 0 0 0 0 0 4.7977 -4.6692 -3.9825 C 0 0 0 0 0 0 4.4999 -3.7402 -2.9710 C 0 0 0 0 0 0 3.6982 -4.0641 -1.8939 C 0 0 0 0 0 0 3.1456 -5.3476 -1.7468 C 0 0 0 0 0 0 3.5785 -2.8615 -0.9938 C 0 0 2 0 0 0 2.5379 -2.5360 -0.9913 H 0 0 0 0 0 0 4.4393 -1.8732 -1.6864 N 0 0 0 0 0 0 4.9521 -2.3355 -2.8476 C 0 0 0 0 0 0 5.6537 -1.7353 -3.6629 O 0 0 0 0 0 0 4.5842 -0.4965 -1.2204 C 0 0 0 0 0 0 3.5267 0.4135 -1.8591 C 0 0 2 0 0 0 3.5793 0.3579 -2.9482 H 0 0 0 0 0 0 3.6328 1.8739 -1.4302 C 0 0 0 0 0 0 2.2232 2.3637 -1.6749 C 0 0 0 0 0 0 1.3916 1.1590 -1.2451 C 0 0 0 0 0 0 2.2179 0.0169 -1.4573 O 0 0 0 0 0 0 4.0831 -3.1351 0.3480 N 0 0 0 0 0 0 3.7656 -2.5414 1.5148 C 0 0 0 0 0 0 2.7354 -1.5795 1.6199 C 0 0 0 0 0 0 2.4506 -0.9748 2.8584 C 0 0 0 0 0 0 3.1824 -1.3363 4.0049 C 0 0 0 0 0 0 4.1935 -2.3196 3.9183 C 0 0 0 0 0 0 4.4915 -2.9001 2.6678 C 0 0 0 0 0 0 5.0089 -2.7007 5.1209 C 0 0 0 0 0 0 6.2336 -2.6038 5.0466 O 0 0 0 0 0 0 4.3667 -3.1165 6.2445 N 0 0 0 0 0 0 5.0923 -3.2978 7.5140 C 0 0 0 0 0 0 5.0150 -4.7563 7.9982 C 0 0 0 0 0 0 3.5563 -5.2273 8.1268 C 0 0 0 0 0 0 2.8236 -4.9905 6.7942 C 0 0 0 0 0 0 2.9524 -3.5325 6.3139 C 0 0 0 0 0 0 3.4954 -6.7056 8.5306 C 0 0 0 0 0 0 3.9239 -7.5824 7.7918 O 0 0 0 0 0 0 2.9612 -7.0096 9.7059 N 0 0 0 0 0 0 3.0197 -7.2993 -2.6712 H 0 0 0 0 0 0 4.4543 -6.7084 -4.6177 H 0 0 0 0 0 0 5.4269 -4.3956 -4.8177 H 0 0 0 0 0 0 2.5271 -5.5901 -0.8946 H 0 0 0 0 0 0 5.5824 -0.1373 -1.4752 H 0 0 0 0 0 0 4.5212 -0.4538 -0.1352 H 0 0 0 0 0 0 4.3846 2.4275 -1.9936 H 0 0 0 0 0 0 3.8753 1.9473 -0.3690 H 0 0 0 0 0 0 2.0751 2.5604 -2.7378 H 0 0 0 0 0 0 1.9783 3.2706 -1.1215 H 0 0 0 0 0 0 1.1514 1.2180 -0.1828 H 0 0 0 0 0 0 0.4560 1.0824 -1.7998 H 0 0 0 0 0 0 4.8196 -3.8258 0.3771 H 0 0 0 0 0 0 2.1596 -1.2782 0.7585 H 0 0 0 0 0 0 1.6726 -0.2284 2.9239 H 0 0 0 0 0 0 2.9679 -0.8583 4.9503 H 0 0 0 0 0 0 5.2897 -3.6268 2.6077 H 0 0 0 0 0 0 6.1398 -2.9982 7.4467 H 0 0 0 0 0 0 4.6487 -2.6359 8.2584 H 0 0 0 0 0 0 5.5268 -4.8552 8.9564 H 0 0 0 0 0 0 5.5550 -5.3974 7.2982 H 0 0 0 0 0 0 3.0677 -4.6296 8.8974 H 0 0 0 0 0 0 1.7700 -5.2545 6.8957 H 0 0 0 0 0 0 3.2278 -5.6546 6.0272 H 0 0 0 0 0 0 2.4282 -2.8641 6.9977 H 0 0 0 0 0 0 2.4315 -3.4586 5.3604 H 0 0 0 0 0 0 2.6105 -6.2935 10.3193 H 0 0 0 0 0 0 2.9287 -7.9845 9.9593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00962263 > 7_S_9_19_5_8 > 13_S_18_12_15_14 > 14.7079 > 8.41e-05 > 1 > 7_S_9_19_5_8 > 13_S_18_12_15_14 $$$$ ZINC00962264 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.4354 2.7178 -2.6989 C 0 0 0 0 0 0 1.6770 1.5480 -2.4377 C 0 0 0 0 0 0 0.2813 1.6272 -2.2223 C 0 0 0 0 0 0 -0.3136 2.8990 -2.2805 C 0 0 0 0 0 0 0.4228 4.0382 -2.5408 C 0 0 0 0 0 0 1.8112 3.9861 -2.7513 C 0 0 0 0 0 0 -0.4976 5.2302 -2.5236 C 0 0 1 0 0 0 -0.4947 5.6892 -3.5129 H 0 0 0 0 0 0 -1.8082 4.6031 -2.2192 N 0 0 0 0 0 0 -1.7372 3.2590 -2.0847 C 0 0 0 0 0 0 -2.6424 2.4618 -1.8351 O 0 0 0 0 0 0 -3.0600 5.3581 -2.2434 C 0 0 0 0 0 0 -3.4951 5.6606 -3.6865 C 0 0 2 0 0 0 -2.6904 6.1353 -4.2474 H 0 0 0 0 0 0 -4.7398 6.5431 -3.7834 C 0 0 0 0 0 0 -5.4195 6.0139 -5.0253 C 0 0 0 0 0 0 -5.1324 4.5235 -4.9088 C 0 0 0 0 0 0 -3.8176 4.4523 -4.3696 O 0 0 0 0 0 0 -0.1171 6.1736 -1.4758 N 0 0 0 0 0 0 -0.4190 7.4790 -1.3393 C 0 0 0 0 0 0 -0.0022 8.1523 -0.1728 C 0 0 0 0 0 0 -0.3082 9.5143 0.0129 C 0 0 0 0 0 0 -1.0551 10.2085 -0.9580 C 0 0 0 0 0 0 -1.5022 9.5360 -2.1172 C 0 0 0 0 0 0 -1.1429 8.1887 -2.3201 C 0 0 0 0 0 0 -2.3103 10.2390 -3.1688 C 0 0 0 0 0 0 -1.8769 10.2537 -4.3203 O 0 0 0 0 0 0 -3.4957 10.8052 -2.8184 N 0 0 0 0 0 0 -4.1973 10.6215 -1.5340 C 0 0 0 0 0 0 -5.5215 9.8615 -1.7360 C 0 0 0 0 0 0 -6.4191 10.5166 -2.8049 C 0 0 0 0 0 0 -5.6140 10.7730 -4.0932 C 0 0 0 0 0 0 -4.3096 11.5362 -3.8025 C 0 0 0 0 0 0 -7.6391 9.6352 -3.0998 C 0 0 0 0 0 0 -7.5067 8.4838 -3.4946 O 0 0 0 0 0 0 -8.8448 10.1549 -2.9123 N 0 0 0 0 0 0 3.5008 2.6393 -2.8600 H 0 0 0 0 0 0 2.1690 0.5866 -2.4021 H 0 0 0 0 0 0 -0.3139 0.7478 -2.0198 H 0 0 0 0 0 0 2.3767 4.8859 -2.9471 H 0 0 0 0 0 0 -3.8447 4.7983 -1.7319 H 0 0 0 0 0 0 -2.9399 6.2784 -1.6760 H 0 0 0 0 0 0 -5.3915 6.3979 -2.9205 H 0 0 0 0 0 0 -4.4997 7.6037 -3.8545 H 0 0 0 0 0 0 -4.9471 6.4218 -5.9196 H 0 0 0 0 0 0 -6.4848 6.2451 -5.0605 H 0 0 0 0 0 0 -5.2046 4.0021 -5.8635 H 0 0 0 0 0 0 -5.8260 4.0539 -4.2097 H 0 0 0 0 0 0 0.4220 5.7525 -0.7324 H 0 0 0 0 0 0 0.5610 7.6331 0.5889 H 0 0 0 0 0 0 0.0273 10.0240 0.9044 H 0 0 0 0 0 0 -1.2903 11.2531 -0.8102 H 0 0 0 0 0 0 -1.4553 7.7108 -3.2347 H 0 0 0 0 0 0 -3.6184 10.0830 -0.7867 H 0 0 0 0 0 0 -4.3937 11.6045 -1.1044 H 0 0 0 0 0 0 -6.0591 9.8018 -0.7888 H 0 0 0 0 0 0 -5.2982 8.8311 -2.0143 H 0 0 0 0 0 0 -6.7588 11.4786 -2.4190 H 0 0 0 0 0 0 -6.2194 11.3353 -4.8053 H 0 0 0 0 0 0 -5.3746 9.8266 -4.5826 H 0 0 0 0 0 0 -4.5365 12.5247 -3.4019 H 0 0 0 0 0 0 -3.7778 11.7177 -4.7384 H 0 0 0 0 0 0 -8.9599 11.1013 -2.5909 H 0 0 0 0 0 0 -9.6383 9.5655 -3.1099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00962264 > 7_R_9_19_5_8 > 13_S_18_12_15_14 > 14.4528 > 6.49298e-05 > 1 > 7_R_9_19_5_8 > 13_S_18_12_15_14 $$$$ ZINC00974236 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.9604 3.0780 4.1931 C 0 0 0 0 0 0 -2.7197 2.3082 4.6485 C 0 0 0 0 0 0 -1.8558 2.1587 3.5328 O 0 0 0 0 0 0 -0.6636 1.4844 3.7023 C 0 0 0 0 0 0 -0.2413 0.9355 4.9392 C 0 0 0 0 0 0 0.9885 0.2607 5.0418 C 0 0 0 0 0 0 1.8133 0.1236 3.9100 C 0 0 0 0 0 0 1.4007 0.6660 2.6770 C 0 0 0 0 0 0 0.1637 1.3491 2.5631 C 0 0 0 0 0 0 -0.2963 1.9046 1.3864 O 0 0 0 0 0 0 0.5041 1.7897 0.2200 C 0 0 0 0 0 0 -0.2266 2.4811 -0.9321 C 0 0 0 0 0 0 3.1443 -0.5956 4.0125 C 0 0 0 0 0 0 4.3122 0.3866 4.2008 C 0 0 0 0 0 0 5.5904 -0.3064 4.3133 N 0 0 0 0 0 0 6.2821 -0.7955 3.2784 C 0 0 0 0 0 0 5.8862 -0.7264 2.1185 O 0 0 0 0 0 0 7.6303 -1.4442 3.5845 C 0 0 0 0 0 0 8.6857 -0.4389 3.6606 N 0 0 0 0 0 0 9.3684 0.0390 2.5467 C 0 0 0 0 0 0 9.2799 -0.2227 1.1662 C 0 0 0 0 0 0 10.1549 0.4403 0.2824 C 0 0 0 0 0 0 11.1064 1.3537 0.7826 C 0 0 0 0 0 0 11.1832 1.6145 2.1675 C 0 0 0 0 0 0 10.3118 0.9627 3.0647 C 0 0 0 0 0 0 10.2000 1.0661 4.4318 N 0 0 0 0 0 0 9.1995 0.2284 4.7418 C 0 0 0 0 0 0 8.7586 0.1045 6.1578 C 0 0 0 0 0 0 9.3484 0.6504 7.3442 C 0 0 0 0 0 0 8.6526 0.3207 8.3998 N 0 0 0 0 0 0 7.5988 -0.4568 7.9001 O 0 0 0 0 0 0 7.6904 -0.5767 6.5046 N 0 0 0 0 0 0 10.5003 1.4380 7.4613 N 0 0 0 0 0 0 -4.6586 3.2196 5.0178 H 0 0 0 0 0 0 -3.6881 4.0612 3.8090 H 0 0 0 0 0 0 -4.4805 2.5417 3.3992 H 0 0 0 0 0 0 -3.0155 1.3317 5.0352 H 0 0 0 0 0 0 -2.2194 2.8584 5.4469 H 0 0 0 0 0 0 -0.8454 1.0195 5.8287 H 0 0 0 0 0 0 1.2931 -0.1493 5.9939 H 0 0 0 0 0 0 2.0548 0.5474 1.8269 H 0 0 0 0 0 0 0.6686 0.7399 -0.0278 H 0 0 0 0 0 0 1.4747 2.2633 0.3752 H 0 0 0 0 0 0 -1.1973 2.0180 -1.1100 H 0 0 0 0 0 0 -0.3948 3.5348 -0.7087 H 0 0 0 0 0 0 0.3505 2.4198 -1.8546 H 0 0 0 0 0 0 3.1094 -1.3054 4.8399 H 0 0 0 0 0 0 3.2900 -1.1881 3.1077 H 0 0 0 0 0 0 4.3485 1.0943 3.3699 H 0 0 0 0 0 0 4.1585 0.9779 5.1040 H 0 0 0 0 0 0 5.9927 -0.4032 5.2365 H 0 0 0 0 0 0 7.5947 -2.0546 4.4845 H 0 0 0 0 0 0 7.8704 -2.1388 2.7786 H 0 0 0 0 0 0 8.5374 -0.9106 0.7879 H 0 0 0 0 0 0 10.0934 0.2522 -0.7817 H 0 0 0 0 0 0 11.7751 1.8609 0.1002 H 0 0 0 0 0 0 11.9055 2.3178 2.5517 H 0 0 0 0 0 0 10.9514 1.7707 6.6164 H 0 0 0 0 0 0 10.7451 1.8761 8.3354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 32 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00974236 > 22.9605 > 0.000130462 > 1 $$$$ ZINC00974236 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.7618 3.5439 4.5527 C 0 0 0 0 0 0 -2.4883 2.7645 4.8842 C 0 0 0 0 0 0 -1.8862 2.3584 3.6649 O 0 0 0 0 0 0 -0.7252 1.6142 3.7125 C 0 0 0 0 0 0 -0.0694 1.2584 4.9173 C 0 0 0 0 0 0 1.1138 0.4986 4.8917 C 0 0 0 0 0 0 1.6587 0.0823 3.6625 C 0 0 0 0 0 0 1.0118 0.4317 2.4601 C 0 0 0 0 0 0 -0.1811 1.1976 2.4756 C 0 0 0 0 0 0 -0.8617 1.5750 1.3361 O 0 0 0 0 0 0 -0.3876 1.1299 0.0752 C 0 0 0 0 0 0 -1.3389 1.6497 -1.0037 C 0 0 0 0 0 0 2.9395 -0.7285 3.6318 C 0 0 0 0 0 0 4.1776 0.1674 3.4843 C 0 0 0 0 0 0 5.4030 -0.6232 3.4626 N 0 0 0 0 0 0 6.6212 -0.0855 3.3683 C 0 0 0 0 0 0 6.8131 1.1270 3.2837 O 0 0 0 0 0 0 7.8168 -1.0444 3.3996 C 0 0 0 0 0 0 9.0571 -0.3091 3.7232 N 0 0 0 0 0 0 9.8868 0.1204 2.6817 C 0 0 0 0 0 0 9.8437 -0.0638 1.3000 C 0 0 0 0 0 0 10.8747 0.5298 0.5396 C 0 0 0 0 0 0 11.9038 1.2752 1.1536 C 0 0 0 0 0 0 11.9387 1.4642 2.5536 C 0 0 0 0 0 0 10.9106 0.8789 3.2912 C 0 0 0 0 0 0 9.4945 0.1962 4.9203 C 0 0 0 0 0 0 8.9059 0.0684 6.2651 C 0 0 0 0 0 0 9.3082 0.7305 7.4601 C 0 0 0 0 0 0 8.5883 0.3306 8.4705 N 0 0 0 0 0 0 7.6824 -0.5877 7.9132 O 0 0 0 0 0 0 7.9042 -0.7318 6.5324 N 0 0 0 0 0 0 10.3419 1.6701 7.6069 N 0 0 0 0 0 0 -4.2639 3.8794 5.4601 H 0 0 0 0 0 0 -3.5343 4.4228 3.9491 H 0 0 0 0 0 0 -4.4613 2.9249 3.9904 H 0 0 0 0 0 0 -2.7391 1.8952 5.4941 H 0 0 0 0 0 0 -1.8074 3.3998 5.4525 H 0 0 0 0 0 0 -0.4562 1.5589 5.8785 H 0 0 0 0 0 0 1.5979 0.2403 5.8225 H 0 0 0 0 0 0 1.4486 0.1045 1.5299 H 0 0 0 0 0 0 -0.3566 0.0397 0.0423 H 0 0 0 0 0 0 0.6182 1.5100 -0.1091 H 0 0 0 0 0 0 -2.3505 1.2763 -0.8424 H 0 0 0 0 0 0 -1.3807 2.7390 -0.9938 H 0 0 0 0 0 0 -1.0180 1.3337 -1.9962 H 0 0 0 0 0 0 3.0057 -1.3194 4.5466 H 0 0 0 0 0 0 2.8847 -1.4409 2.8074 H 0 0 0 0 0 0 4.1084 0.7545 2.5663 H 0 0 0 0 0 0 4.2211 0.8803 4.3103 H 0 0 0 0 0 0 5.3176 -1.6240 3.5537 H 0 0 0 0 0 0 7.6662 -1.8189 4.1518 H 0 0 0 0 0 0 7.9134 -1.5585 2.4447 H 0 0 0 0 0 0 9.0560 -0.6202 0.8129 H 0 0 0 0 0 0 10.8714 0.4136 -0.5387 H 0 0 0 0 0 0 12.6761 1.7168 0.5333 H 0 0 0 0 0 0 12.7258 2.0475 3.0117 H 0 0 0 0 0 0 9.9452 2.6031 7.6043 H 0 0 0 0 0 0 10.7072 1.5849 8.5499 H 0 0 0 0 0 0 10.6343 0.8939 4.6569 N 0 3 0 0 0 0 11.1349 1.3640 5.4057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 59 2 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00974236 > 41.8334 > 8.6301e-05 > 1 $$$$ ZINC01033522 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.6130 3.3225 3.4964 C 0 0 0 0 0 0 2.4506 3.1459 4.4496 C 0 0 0 0 0 0 2.5222 3.5289 5.7956 C 0 0 0 0 0 0 1.3721 3.3008 6.5644 C 0 0 0 0 0 0 0.2693 2.7398 6.0397 N 0 0 0 0 0 0 0.3039 2.4288 4.7503 C 0 0 0 0 0 0 1.3389 2.5975 3.9404 N 0 0 0 0 0 0 -0.8345 1.8288 4.2765 N 0 0 0 0 0 0 -1.3213 1.5026 2.6502 S 0 0 0 0 0 0 -1.7795 2.7837 2.0895 O 0 0 0 0 0 0 -2.2437 0.3607 2.7562 O 0 0 0 0 0 0 0.1648 0.9586 1.8074 C 0 0 0 0 0 0 0.8511 1.8416 0.9521 C 0 0 0 0 0 0 2.0716 1.4438 0.3736 C 0 0 0 0 0 0 2.6032 0.1598 0.6459 C 0 0 0 0 0 0 1.8752 -0.7393 1.4564 C 0 0 0 0 0 0 0.6605 -0.3368 2.0467 C 0 0 0 0 0 0 3.8380 -0.2795 0.1044 N 0 0 0 0 0 0 4.9409 0.4605 -0.0794 C 0 0 0 0 0 0 5.0349 1.6467 0.2208 O 0 0 0 0 0 0 5.9467 -0.2564 -0.5933 N 0 0 0 0 0 0 7.2549 0.2157 -0.8863 C 0 0 0 0 0 0 7.6357 1.4296 -1.3945 C 0 0 0 0 0 0 8.9808 1.4096 -1.5840 O 0 0 0 0 0 0 9.4799 0.1540 -1.2091 N 0 0 0 0 0 0 8.4457 -0.5570 -0.7877 C 0 0 0 0 0 0 8.6396 -1.9324 -0.3125 C 0 0 0 0 0 0 7.9023 -2.4201 0.7897 C 0 0 0 0 0 0 8.0758 -3.7449 1.2372 C 0 0 0 0 0 0 8.9899 -4.5940 0.5846 C 0 0 0 0 0 0 9.7335 -4.1158 -0.5112 C 0 0 0 0 0 0 9.5593 -2.7902 -0.9559 C 0 0 0 0 0 0 6.9366 2.6823 -1.8025 C 0 0 0 0 0 0 1.3176 3.6627 8.0319 C 0 0 0 0 0 0 3.7336 2.4382 2.8691 H 0 0 0 0 0 0 3.4368 4.1775 2.8440 H 0 0 0 0 0 0 4.5456 3.4850 4.0356 H 0 0 0 0 0 0 3.4128 3.9741 6.2152 H 0 0 0 0 0 0 -1.5586 1.7567 4.9651 H 0 0 0 0 0 0 0.4598 2.8341 0.7838 H 0 0 0 0 0 0 2.6005 2.1428 -0.2585 H 0 0 0 0 0 0 2.2563 -1.7285 1.6632 H 0 0 0 0 0 0 0.1146 -1.0003 2.7012 H 0 0 0 0 0 0 3.9061 -1.2653 -0.0779 H 0 0 0 0 0 0 5.8105 -1.2469 -0.7067 H 0 0 0 0 0 0 7.2143 -1.7683 1.3081 H 0 0 0 0 0 0 7.5147 -4.1080 2.0865 H 0 0 0 0 0 0 9.1274 -5.6093 0.9288 H 0 0 0 0 0 0 10.4409 -4.7631 -1.0096 H 0 0 0 0 0 0 10.1341 -2.4253 -1.7957 H 0 0 0 0 0 0 6.7751 3.3283 -0.9399 H 0 0 0 0 0 0 7.5237 3.2359 -2.5347 H 0 0 0 0 0 0 5.9667 2.4596 -2.2459 H 0 0 0 0 0 0 1.6486 2.8196 8.6377 H 0 0 0 0 0 0 1.9601 4.5169 8.2445 H 0 0 0 0 0 0 0.3007 3.9215 8.3286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01033522 > -134.715 > 7.47374e-05 > 1 $$$$ ZINC01069658 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.9134 3.7507 5.5100 C 0 0 0 0 0 0 -1.7391 3.0029 6.1191 C 0 0 0 0 0 0 -1.4265 3.2016 7.4793 C 0 0 0 0 0 0 -0.3462 2.5188 8.0653 C 0 0 0 0 0 0 0.4182 1.6222 7.2978 C 0 0 0 0 0 0 0.1165 1.4060 5.9373 C 0 0 0 0 0 0 -0.9527 2.1229 5.3358 C 0 0 0 0 0 0 -1.3211 1.9285 3.9825 N 0 0 0 0 0 0 -0.5900 2.2170 2.8939 C 0 0 0 0 0 0 0.5731 2.6123 2.9551 O 0 0 0 0 0 0 -1.2711 2.0145 1.5106 C 0 0 0 0 0 0 -0.1989 2.0883 0.3625 C 0 0 0 0 0 0 -0.8070 2.0348 -1.0529 C 0 0 0 0 0 0 -1.7673 3.2095 -1.2731 C 0 0 0 0 0 0 -2.8272 3.2622 -0.1671 C 0 0 0 0 0 0 -2.1755 3.2653 1.2324 C 0 0 0 0 0 0 -2.0014 0.6946 1.4904 N 0 0 0 0 0 0 -1.1236 -0.4962 1.3127 C 0 0 0 0 0 0 -1.4682 -1.7304 2.0921 C 0 0 0 0 0 0 -1.5604 -3.0555 1.7676 C 0 0 0 0 0 0 -1.9210 -3.7357 2.9639 C 0 0 0 0 0 0 -2.0083 -2.7775 3.9332 C 0 0 0 0 0 0 -1.7294 -1.5508 3.4175 O 0 0 0 0 0 0 -3.2950 0.5511 1.8977 C 0 0 0 0 0 0 -3.8110 1.3097 2.7222 O 0 0 0 0 0 0 -4.1617 -0.5267 1.2211 C 0 0 0 0 0 0 -5.6022 -0.3012 1.2816 N 0 0 0 0 0 0 -6.3927 0.7713 1.1032 C 0 0 0 0 0 0 -7.6715 0.4486 1.1410 N 0 0 0 0 0 0 -7.6518 -0.9146 1.3609 N 0 0 0 0 0 0 -6.4319 -1.3660 1.4304 N 0 0 0 0 0 0 -5.9204 2.0509 0.8951 N 0 0 0 0 0 0 0.9423 0.3892 5.1665 C 0 0 0 0 0 0 -3.6664 3.0495 5.1492 H 0 0 0 0 0 0 -3.3883 4.4095 6.2371 H 0 0 0 0 0 0 -2.5787 4.3625 4.6718 H 0 0 0 0 0 0 -2.0126 3.8802 8.0817 H 0 0 0 0 0 0 -0.1085 2.6764 9.1073 H 0 0 0 0 0 0 1.2369 1.0930 7.7631 H 0 0 0 0 0 0 -2.2991 1.7248 3.8092 H 0 0 0 0 0 0 0.5859 1.3401 0.4561 H 0 0 0 0 0 0 0.3474 3.0306 0.4441 H 0 0 0 0 0 0 -0.0104 2.0725 -1.7971 H 0 0 0 0 0 0 -1.3305 1.0930 -1.2145 H 0 0 0 0 0 0 -1.2042 4.1442 -1.2832 H 0 0 0 0 0 0 -2.2454 3.1293 -2.2504 H 0 0 0 0 0 0 -3.4412 4.1552 -0.2911 H 0 0 0 0 0 0 -3.5013 2.4147 -0.2789 H 0 0 0 0 0 0 -1.5606 4.1645 1.3112 H 0 0 0 0 0 0 -2.9346 3.4169 1.9977 H 0 0 0 0 0 0 -1.0848 -0.7424 0.2518 H 0 0 0 0 0 0 -0.1023 -0.2636 1.6089 H 0 0 0 0 0 0 -1.3915 -3.4859 0.7908 H 0 0 0 0 0 0 -2.0894 -4.7944 3.1017 H 0 0 0 0 0 0 -2.2419 -2.7932 4.9889 H 0 0 0 0 0 0 -3.8834 -0.6131 0.1713 H 0 0 0 0 0 0 -3.9726 -1.4890 1.6918 H 0 0 0 0 0 0 -5.0847 2.2577 1.4282 H 0 0 0 0 0 0 -6.6389 2.7541 0.9734 H 0 0 0 0 0 0 1.7234 0.8927 4.5970 H 0 0 0 0 0 0 1.4210 -0.3205 5.8409 H 0 0 0 0 0 0 0.3226 -0.1823 4.4767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC01069658 > -24.0985 > 7.57909e-05 > 1 $$$$ ZINC01070385 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0033 -2.2278 -1.4626 C 0 0 0 0 0 0 0.0273 -1.3198 -0.9729 O 0 0 0 0 0 0 0.3673 0.0118 -0.8828 C 0 0 0 0 0 0 -0.6177 0.8893 -0.3909 C 0 0 0 0 0 0 -0.3589 2.2667 -0.2632 C 0 0 0 0 0 0 0.8988 2.7933 -0.6201 C 0 0 0 0 0 0 1.8896 1.9199 -1.1260 C 0 0 0 0 0 0 1.6274 0.5419 -1.2529 C 0 0 0 0 0 0 1.0771 4.1928 -0.4669 N 0 0 0 0 0 0 2.2052 4.9235 -0.4204 C 0 0 0 0 0 0 3.3346 4.4520 -0.5353 O 0 0 0 0 0 0 2.0228 6.4407 -0.1456 C 0 0 0 0 0 0 1.2651 7.0759 -1.3660 C 0 0 0 0 0 0 1.1062 8.6083 -1.2807 C 0 0 0 0 0 0 2.4635 9.3072 -1.1415 C 0 0 0 0 0 0 3.2783 8.7064 0.0103 C 0 0 0 0 0 0 3.4073 7.1793 -0.1513 C 0 0 0 0 0 0 1.3359 6.6083 1.1823 N 0 0 0 0 0 0 2.1756 6.3196 2.3762 C 0 0 0 0 0 0 1.5290 5.4823 3.4432 C 0 0 0 0 0 0 1.0235 4.2113 3.4594 C 0 0 0 0 0 0 0.5245 3.9968 4.7737 C 0 0 0 0 0 0 0.7658 5.1515 5.4623 C 0 0 0 0 0 0 1.3762 6.0681 4.6628 O 0 0 0 0 0 0 -0.0154 6.6634 1.3212 C 0 0 0 0 0 0 -0.7928 6.1036 0.5430 O 0 0 0 0 0 0 -0.6119 7.5402 2.4278 C 0 0 0 0 0 0 -1.0342 8.8112 1.8779 N 0 0 0 0 0 0 -2.0298 9.1394 1.0454 C 0 0 0 0 0 0 -2.0523 10.4361 0.8029 N 0 0 0 0 0 0 -0.9849 10.9175 1.5415 N 0 0 0 0 0 0 -0.3775 9.9582 2.1822 N 0 0 0 0 0 0 -2.8954 8.2063 0.5104 N 0 0 0 0 0 0 1.2959 -1.9851 -2.4851 H 0 0 0 0 0 0 1.8891 -2.2426 -0.8262 H 0 0 0 0 0 0 0.5863 -3.2347 -1.4698 H 0 0 0 0 0 0 -1.5840 0.4973 -0.1096 H 0 0 0 0 0 0 -1.1365 2.9135 0.1170 H 0 0 0 0 0 0 2.8595 2.2827 -1.4308 H 0 0 0 0 0 0 2.4140 -0.0864 -1.6408 H 0 0 0 0 0 0 0.2324 4.7280 -0.2914 H 0 0 0 0 0 0 1.8245 6.8514 -2.2765 H 0 0 0 0 0 0 0.2930 6.6206 -1.5479 H 0 0 0 0 0 0 0.4710 8.8837 -0.4424 H 0 0 0 0 0 0 0.5967 8.9769 -2.1720 H 0 0 0 0 0 0 2.3193 10.3770 -0.9829 H 0 0 0 0 0 0 3.0220 9.2075 -2.0735 H 0 0 0 0 0 0 2.8115 8.9544 0.9641 H 0 0 0 0 0 0 4.2698 9.1606 0.0296 H 0 0 0 0 0 0 4.1053 6.7940 0.5894 H 0 0 0 0 0 0 3.9120 6.9830 -1.0996 H 0 0 0 0 0 0 3.0830 5.7835 2.1056 H 0 0 0 0 0 0 2.5068 7.2683 2.8004 H 0 0 0 0 0 0 1.0170 3.5195 2.6278 H 0 0 0 0 0 0 0.0544 3.1072 5.1682 H 0 0 0 0 0 0 0.5804 5.4733 6.4776 H 0 0 0 0 0 0 -1.4791 7.0428 2.8615 H 0 0 0 0 0 0 0.0865 7.7338 3.2390 H 0 0 0 0 0 0 -2.5862 7.2426 0.4641 H 0 0 0 0 0 0 -3.4940 8.5178 -0.2385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC01070385 > -25.5416 > 8.69825e-05 > 1 $$$$ ZINC01107129 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.8401 -4.5774 -7.2875 C 0 0 0 0 0 0 8.4087 -4.1142 -6.0715 O 0 0 0 0 0 0 7.8116 -3.0446 -5.4419 C 0 0 0 0 0 0 8.3946 -2.6072 -4.2372 C 0 0 0 0 0 0 7.8517 -1.5217 -3.5245 C 0 0 0 0 0 0 6.7054 -0.8555 -4.0023 C 0 0 0 0 0 0 6.1212 -1.2812 -5.2181 C 0 0 0 0 0 0 6.6669 -2.3677 -5.9291 C 0 0 0 0 0 0 6.2264 0.2379 -3.2348 N 0 0 0 0 0 0 5.0287 0.8487 -3.2527 C 0 0 0 0 0 0 4.0856 0.4833 -3.9528 O 0 0 0 0 0 0 4.8414 2.0290 -2.2585 C 0 0 0 0 0 0 5.9796 3.0823 -2.5204 C 0 0 0 0 0 0 5.8438 4.3700 -1.6898 C 0 0 0 0 0 0 4.5292 5.0836 -2.0171 C 0 0 0 0 0 0 3.3386 4.1379 -1.8337 C 0 0 0 0 0 0 3.5267 2.8178 -2.6109 C 0 0 0 0 0 0 4.8043 1.4606 -0.8604 N 0 0 0 0 0 0 3.5419 0.7828 -0.4741 C 0 0 0 0 0 0 2.6285 1.5583 0.4294 C 0 0 0 0 0 0 1.2820 1.4891 0.6550 C 0 0 0 0 0 0 0.9838 2.4703 1.6402 C 0 0 0 0 0 0 2.1718 3.0661 1.9506 C 0 0 0 0 0 0 3.1825 2.5208 1.2194 O 0 0 0 0 0 0 5.9253 1.1843 -0.1309 C 0 0 0 0 0 0 7.0375 1.0993 -0.6536 O 0 0 0 0 0 0 5.8532 0.9664 1.3940 C 0 0 0 0 0 0 6.3524 2.1977 2.0918 C 0 0 0 0 0 0 5.7040 3.3663 2.0619 N 0 0 0 0 0 0 4.8263 3.5624 1.5952 H 0 0 0 0 0 0 6.3749 4.2759 2.7995 N 0 0 0 0 0 0 7.3986 3.5586 3.2394 C 0 0 0 0 0 0 7.4462 2.2581 2.8483 N 0 0 0 0 0 0 8.3809 4.0884 4.0592 N 0 0 0 0 0 0 6.8142 -4.9187 -7.1434 H 0 0 0 0 0 0 7.8600 -3.8041 -8.0567 H 0 0 0 0 0 0 8.4198 -5.4234 -7.6563 H 0 0 0 0 0 0 9.2706 -3.1122 -3.8575 H 0 0 0 0 0 0 8.3234 -1.2091 -2.6036 H 0 0 0 0 0 0 5.2561 -0.7847 -5.6309 H 0 0 0 0 0 0 6.1864 -2.6590 -6.8500 H 0 0 0 0 0 0 6.8503 0.5766 -2.5082 H 0 0 0 0 0 0 6.9849 2.6856 -2.3971 H 0 0 0 0 0 0 5.9545 3.3644 -3.5750 H 0 0 0 0 0 0 6.6818 5.0353 -1.9018 H 0 0 0 0 0 0 5.8991 4.1456 -0.6254 H 0 0 0 0 0 0 4.5547 5.4435 -3.0469 H 0 0 0 0 0 0 4.4113 5.9657 -1.3861 H 0 0 0 0 0 0 2.4258 4.6321 -2.1685 H 0 0 0 0 0 0 3.1979 3.9441 -0.7749 H 0 0 0 0 0 0 3.5458 3.0688 -3.6735 H 0 0 0 0 0 0 2.6274 2.2131 -2.5089 H 0 0 0 0 0 0 2.9847 0.4643 -1.3542 H 0 0 0 0 0 0 3.7659 -0.1738 0.0015 H 0 0 0 0 0 0 0.5922 0.8137 0.1686 H 0 0 0 0 0 0 0.0213 2.7085 2.0704 H 0 0 0 0 0 0 2.4575 3.8532 2.6358 H 0 0 0 0 0 0 6.5017 0.1293 1.6541 H 0 0 0 0 0 0 4.8657 0.7150 1.7719 H 0 0 0 0 0 0 9.2301 3.5561 4.1528 H 0 0 0 0 0 0 8.4316 5.0915 4.1226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC01107129 > -27.5438 > 9.96285e-05 > 1 $$$$ ZINC01109283 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6932 -2.2710 -0.2280 C 0 0 0 0 0 0 1.0146 -0.8057 -0.0174 C 0 0 0 0 0 0 1.2906 -0.3311 1.2825 C 0 0 0 0 0 0 1.5885 1.0304 1.4900 C 0 0 0 0 0 0 1.6095 1.9143 0.3928 C 0 0 0 0 0 0 1.3300 1.4479 -0.9059 C 0 0 0 0 0 0 1.0353 0.0854 -1.1121 C 0 0 0 0 0 0 1.9476 3.6611 0.6317 S 0 0 0 0 0 0 3.4073 3.8381 0.6145 O 0 0 0 0 0 0 1.0997 4.4473 -0.2790 O 0 0 0 0 0 0 1.4154 3.9852 2.2469 N 0 0 1 0 0 0 2.4104 4.5008 3.1988 C 0 0 0 0 0 0 2.7734 5.9636 2.8727 C 0 0 2 0 0 0 2.6779 6.1570 1.8029 H 0 0 0 0 0 0 4.2112 6.3144 3.2929 C 0 0 0 0 0 0 4.5467 7.6862 2.9510 N 0 0 0 0 0 0 4.9593 8.1336 1.6930 C 0 0 0 0 0 0 5.1464 7.4152 0.4930 C 0 0 0 0 0 0 5.5744 8.0821 -0.6692 C 0 0 0 0 0 0 5.8169 9.4674 -0.6343 C 0 0 0 0 0 0 5.6279 10.1860 0.5619 C 0 0 0 0 0 0 5.1955 9.5375 1.7417 C 0 0 0 0 0 0 4.9033 9.9589 3.0833 C 0 0 0 0 0 0 4.5002 8.7956 3.8009 C 0 0 0 0 0 0 4.1291 8.8848 5.1592 C 0 0 0 0 0 0 4.1600 10.1263 5.8203 C 0 0 0 0 0 0 4.5619 11.2815 5.1254 C 0 0 0 0 0 0 4.9291 11.1953 3.7688 C 0 0 0 0 0 0 1.8720 6.8111 3.5603 O 0 0 0 0 0 0 0.0235 4.4134 2.4927 C 0 0 0 0 0 0 -1.0612 3.4636 1.9809 C 0 0 0 0 0 0 -1.6434 2.7017 2.7417 O 0 0 0 0 0 0 -1.3343 3.4779 0.6836 N 0 0 0 0 0 0 0.4898 -2.4901 -1.2766 H 0 0 0 0 0 0 1.5304 -2.8919 0.0920 H 0 0 0 0 0 0 -0.1852 -2.5527 0.3535 H 0 0 0 0 0 0 1.2691 -1.0070 2.1256 H 0 0 0 0 0 0 1.7907 1.3975 2.4850 H 0 0 0 0 0 0 1.3442 2.1409 -1.7346 H 0 0 0 0 0 0 0.8236 -0.2687 -2.1110 H 0 0 0 0 0 0 2.0597 4.3928 4.2262 H 0 0 0 0 0 0 3.2982 3.8708 3.1275 H 0 0 0 0 0 0 4.3545 6.1619 4.3626 H 0 0 0 0 0 0 4.9209 5.6548 2.7916 H 0 0 0 0 0 0 4.9602 6.3511 0.4554 H 0 0 0 0 0 0 5.7158 7.5297 -1.5869 H 0 0 0 0 0 0 6.1460 9.9808 -1.5260 H 0 0 0 0 0 0 5.8125 11.2498 0.5811 H 0 0 0 0 0 0 3.8156 8.0041 5.7000 H 0 0 0 0 0 0 3.8753 10.1923 6.8604 H 0 0 0 0 0 0 4.5869 12.2357 5.6314 H 0 0 0 0 0 0 5.2333 12.0862 3.2398 H 0 0 0 0 0 0 2.1403 7.7056 3.3893 H 0 0 0 0 0 0 -0.1371 4.5406 3.5642 H 0 0 0 0 0 0 -0.1267 5.3997 2.0515 H 0 0 0 0 0 0 -0.7704 4.0625 0.0727 H 0 0 0 0 0 0 -2.0405 2.8554 0.3282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01109283 > 13_S_29_12_15_14 > -45.9728 > 7.4616e-05 > 1 > 11_S_8_30_12 > 13_S_29_12_15_14 $$$$ ZINC01109894 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.3431 -5.8096 7.1620 C 0 0 0 0 0 0 2.5682 -4.6334 6.2306 C 0 0 0 0 0 0 3.8825 -4.2056 5.9500 C 0 0 0 0 0 0 4.1154 -3.1117 5.0950 C 0 0 0 0 0 0 3.0116 -2.4479 4.5109 C 0 0 0 0 0 0 1.6972 -2.8747 4.7887 C 0 0 0 0 0 0 1.4623 -3.9697 5.6546 C 0 0 0 0 0 0 0.2062 -4.4348 5.9802 O 0 0 0 0 0 0 -0.9291 -3.7785 5.4127 C 0 0 0 0 0 0 -2.2075 -4.4453 5.9256 C 0 0 0 0 0 0 -3.3078 -4.1236 5.4955 O 0 0 0 0 0 0 -2.0794 -5.3839 6.8560 N 0 0 0 0 0 0 3.2158 -1.0251 3.4296 S 0 0 0 0 0 0 4.1999 -1.3278 2.3817 O 0 0 0 0 0 0 1.8983 -0.4671 3.0894 O 0 0 0 0 0 0 3.9715 0.1616 4.4269 N 0 0 0 0 0 0 3.6946 0.4839 5.7016 C 0 0 0 0 0 0 2.3873 0.3810 6.2221 C 0 0 0 0 0 0 2.1310 0.6894 7.5708 C 0 0 0 0 0 0 3.1816 1.1096 8.4200 C 0 0 0 0 0 0 4.4804 1.2464 7.8867 C 0 0 0 0 0 0 4.7362 0.9321 6.5383 C 0 0 0 0 0 0 2.9909 1.4472 9.7860 N 0 0 0 0 0 0 2.0496 1.0099 10.6396 C 0 0 0 0 0 0 1.1163 0.2678 10.3388 O 0 0 0 0 0 0 2.1689 1.5583 12.0327 C 0 0 0 0 0 0 3.4340 1.7569 12.6365 C 0 0 0 0 0 0 3.5246 2.2612 13.9492 C 0 0 0 0 0 0 2.3544 2.5617 14.6719 C 0 0 0 0 0 0 1.0924 2.3499 14.0855 C 0 0 0 0 0 0 1.0012 1.8450 12.7735 C 0 0 0 0 0 0 5.7507 -2.6176 4.8254 Cl 0 0 0 0 0 0 1.7779 -6.5911 6.6533 H 0 0 0 0 0 0 3.2847 -6.2406 7.5031 H 0 0 0 0 0 0 1.7779 -5.4921 8.0387 H 0 0 0 0 0 0 4.7261 -4.7110 6.3973 H 0 0 0 0 0 0 0.8850 -2.3367 4.3252 H 0 0 0 0 0 0 -0.9119 -3.8461 4.3238 H 0 0 0 0 0 0 -0.9518 -2.7251 5.6964 H 0 0 0 0 0 0 -1.1480 -5.6092 7.1705 H 0 0 0 0 0 0 -2.9038 -5.8354 7.2151 H 0 0 0 0 0 0 4.8981 0.3822 4.0994 H 0 0 0 0 0 0 1.5630 0.0744 5.5948 H 0 0 0 0 0 0 1.1157 0.6069 7.9301 H 0 0 0 0 0 0 5.2977 1.5801 8.5090 H 0 0 0 0 0 0 5.7431 1.0273 6.1584 H 0 0 0 0 0 0 3.6835 2.0465 10.2032 H 0 0 0 0 0 0 4.3439 1.5109 12.1089 H 0 0 0 0 0 0 4.4921 2.4109 14.4069 H 0 0 0 0 0 0 2.4237 2.9458 15.6796 H 0 0 0 0 0 0 0.1928 2.5702 14.6423 H 0 0 0 0 0 0 0.0289 1.6770 12.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01109894 > -28.3417 > 0.000121758 > 1 $$$$ ZINC01124508 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -8.4891 0.0746 2.3888 C 0 0 0 0 0 0 -7.9542 1.2579 3.1772 C 0 0 0 0 0 0 -6.6620 1.1846 3.7265 C 0 0 0 0 0 0 -6.1549 2.2492 4.4871 C 0 0 0 0 0 0 -6.9174 3.4161 4.6908 C 0 0 0 0 0 0 -8.2126 3.5204 4.1128 C 0 0 0 0 0 0 -8.7398 2.4165 3.3859 C 0 0 0 0 0 0 -10.0366 2.4562 2.8149 N 0 0 0 0 0 0 -11.1887 2.4282 3.5017 C 0 0 0 0 0 0 -11.2539 2.4512 4.7285 O 0 0 0 0 0 0 -12.4670 2.3752 2.6775 C 0 0 0 0 0 0 -9.0340 4.7992 4.2641 C 0 0 0 0 0 0 -6.3230 4.5115 5.5648 C 0 0 0 0 0 0 -7.1461 4.7357 6.7400 N 0 0 0 0 0 0 -6.7253 5.2603 7.8950 C 0 0 0 0 0 0 -5.5777 5.6635 8.0581 O 0 0 0 0 0 0 -7.7509 5.3613 9.0271 C 0 0 0 0 0 0 -9.1468 4.1962 8.8699 S 0 0 0 0 0 0 -8.2352 2.7034 9.0804 C 0 0 0 0 0 0 -7.4114 2.4857 10.1072 N 0 0 0 0 0 0 -6.9103 1.2197 9.9156 N 0 0 0 0 0 0 -7.4684 0.7857 8.7795 C 0 0 0 0 0 0 -8.3079 1.6755 8.2119 N 0 0 0 0 0 0 -9.0870 1.5529 6.9907 C 0 0 0 0 0 0 -7.1869 -0.5779 8.2061 C 0 0 1 0 0 0 -8.0758 -0.8991 7.6621 H 0 0 0 0 0 0 -6.0120 -0.6091 7.2318 C 0 0 0 0 0 0 -4.8942 0.2452 7.3836 C 0 0 0 0 0 0 -3.8102 0.1664 6.4877 C 0 0 0 0 0 0 -3.8292 -0.7705 5.4373 C 0 0 0 0 0 0 -4.9318 -1.6323 5.2857 C 0 0 0 0 0 0 -6.0179 -1.5503 6.1790 C 0 0 0 0 0 0 -7.0027 -1.5229 9.2347 O 0 0 0 0 0 0 -9.4133 -0.2928 2.8361 H 0 0 0 0 0 0 -8.6901 0.3621 1.3570 H 0 0 0 0 0 0 -7.7757 -0.7498 2.3750 H 0 0 0 0 0 0 -6.0543 0.3031 3.5849 H 0 0 0 0 0 0 -5.1702 2.1569 4.9225 H 0 0 0 0 0 0 -10.0910 2.3428 1.8159 H 0 0 0 0 0 0 -12.4995 1.4652 2.0787 H 0 0 0 0 0 0 -13.3395 2.3828 3.3315 H 0 0 0 0 0 0 -12.5322 3.2382 2.0150 H 0 0 0 0 0 0 -8.4120 5.6829 4.3945 H 0 0 0 0 0 0 -9.6424 4.9868 3.3800 H 0 0 0 0 0 0 -9.7018 4.7187 5.1222 H 0 0 0 0 0 0 -6.2259 5.4361 4.9951 H 0 0 0 0 0 0 -5.3111 4.2367 5.8702 H 0 0 0 0 0 0 -8.1077 4.4323 6.6909 H 0 0 0 0 0 0 -8.1433 6.3775 9.0438 H 0 0 0 0 0 0 -7.2481 5.2047 9.9822 H 0 0 0 0 0 0 -9.3813 2.5338 6.6207 H 0 0 0 0 0 0 -9.9879 0.9699 7.1818 H 0 0 0 0 0 0 -8.4987 1.0645 6.2140 H 0 0 0 0 0 0 -4.8490 0.9616 8.1920 H 0 0 0 0 0 0 -2.9595 0.8210 6.6134 H 0 0 0 0 0 0 -2.9936 -0.8347 4.7553 H 0 0 0 0 0 0 -4.9419 -2.3613 4.4884 H 0 0 0 0 0 0 -6.8529 -2.2269 6.0663 H 0 0 0 0 0 0 -6.4531 -1.0921 9.8767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01124508 > 25_R_33_22_27_26 > -34.1919 > 8.40604e-05 > 1 > 25_R_33_22_27_26 $$$$ ZINC01124510 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.7573 -0.1801 4.4757 C 0 0 0 0 0 0 0.6766 -0.7135 3.0543 C 0 0 0 0 0 0 -0.4949 -0.4900 2.3101 C 0 0 0 0 0 0 -0.5949 -0.9622 0.9931 C 0 0 0 0 0 0 0.4739 -1.6562 0.3909 C 0 0 0 0 0 0 1.6603 -1.9028 1.1347 C 0 0 0 0 0 0 1.7454 -1.4423 2.4800 C 0 0 0 0 0 0 2.9077 -1.6373 3.2662 N 0 0 0 0 0 0 3.2606 -2.7914 3.8504 C 0 0 0 0 0 0 2.6841 -3.8590 3.6546 O 0 0 0 0 0 0 4.4615 -2.7406 4.7833 C 0 0 0 0 0 0 2.8269 -2.6341 0.4749 C 0 0 0 0 0 0 0.2993 -2.1197 -1.0536 C 0 0 0 0 0 0 -0.6062 -3.2552 -1.1633 N 0 0 0 0 0 0 -1.9367 -3.1782 -1.3019 C 0 0 0 0 0 0 -2.5223 -2.1248 -1.5340 O 0 0 0 0 0 0 -2.7242 -4.4833 -1.1771 C 0 0 0 0 0 0 -1.9465 -5.7029 -0.0673 S 0 0 0 0 0 0 -2.0619 -4.7896 1.4383 C 0 0 0 0 0 0 -3.1404 -4.0964 1.8096 N 0 0 0 0 0 0 -2.8237 -3.5495 3.0312 N 0 0 0 0 0 0 -1.5779 -3.9649 3.2939 C 0 0 0 0 0 0 -1.0535 -4.7491 2.3289 N 0 0 0 0 0 0 0.2515 -5.3841 2.2514 C 0 0 0 0 0 0 -0.8577 -3.6006 4.5644 C 0 0 2 0 0 0 0.1601 -3.3166 4.2992 H 0 0 0 0 0 0 -0.8075 -4.7658 5.5448 C 0 0 0 0 0 0 -2.0003 -5.3832 5.9836 C 0 0 0 0 0 0 -1.9519 -6.4622 6.8875 C 0 0 0 0 0 0 -0.7110 -6.9275 7.3630 C 0 0 0 0 0 0 0.4811 -6.3110 6.9372 C 0 0 0 0 0 0 0.4326 -5.2315 6.0337 C 0 0 0 0 0 0 -1.4579 -2.4723 5.1649 O 0 0 0 0 0 0 0.9941 -0.9820 5.1755 H 0 0 0 0 0 0 1.5235 0.5907 4.5532 H 0 0 0 0 0 0 -0.1922 0.2543 4.7901 H 0 0 0 0 0 0 -1.3286 0.0431 2.7441 H 0 0 0 0 0 0 -1.5049 -0.7792 0.4385 H 0 0 0 0 0 0 3.3967 -0.8048 3.5533 H 0 0 0 0 0 0 4.2630 -2.0782 5.6257 H 0 0 0 0 0 0 4.6787 -3.7343 5.1766 H 0 0 0 0 0 0 5.3447 -2.3845 4.2532 H 0 0 0 0 0 0 3.1943 -2.0620 -0.3768 H 0 0 0 0 0 0 3.6792 -2.7926 1.1311 H 0 0 0 0 0 0 2.5081 -3.6156 0.1247 H 0 0 0 0 0 0 1.2430 -2.3830 -1.5259 H 0 0 0 0 0 0 -0.0818 -1.2800 -1.6387 H 0 0 0 0 0 0 -0.2263 -4.1718 -0.9826 H 0 0 0 0 0 0 -3.7342 -4.2630 -0.8291 H 0 0 0 0 0 0 -2.8245 -4.9220 -2.1692 H 0 0 0 0 0 0 0.6393 -5.5942 3.2465 H 0 0 0 0 0 0 0.1848 -6.3290 1.7128 H 0 0 0 0 0 0 0.9460 -4.7246 1.7327 H 0 0 0 0 0 0 -2.9567 -5.0288 5.6251 H 0 0 0 0 0 0 -2.8679 -6.9309 7.2173 H 0 0 0 0 0 0 -0.6742 -7.7545 8.0573 H 0 0 0 0 0 0 1.4336 -6.6646 7.3046 H 0 0 0 0 0 0 1.3529 -4.7639 5.7143 H 0 0 0 0 0 0 -2.3503 -2.4787 4.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01124510 > 25_S_33_22_27_26 > -38.3036 > 0.0001182 > 1 > 25_S_33_22_27_26 $$$$ ZINC01125455 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -9.3181 -9.4535 3.9447 C 0 0 0 0 0 0 -9.6385 -8.2230 3.1074 C 0 0 0 0 0 0 -10.8047 -7.8503 3.0101 O 0 0 0 0 0 0 -8.5900 -7.6343 2.5080 N 0 0 0 0 0 0 -8.5604 -6.4774 1.6840 C 0 0 0 0 0 0 -9.5649 -5.4835 1.6878 C 0 0 0 0 0 0 -9.4387 -4.3414 0.8750 C 0 0 0 0 0 0 -8.3038 -4.1639 0.0454 C 0 0 0 0 0 0 -7.3011 -5.1611 0.0421 C 0 0 0 0 0 0 -7.4335 -6.3033 0.8579 C 0 0 0 0 0 0 -6.0626 -5.0021 -0.8310 C 0 0 0 0 0 0 -4.9922 -4.2232 -0.2170 N 0 0 0 0 0 0 -4.3971 -4.4607 0.9594 C 0 0 0 0 0 0 -4.5391 -5.5100 1.5823 O 0 0 0 0 0 0 -3.4802 -3.3708 1.5130 C 0 0 0 0 0 0 -3.6191 -1.7582 0.6655 S 0 0 0 0 0 0 -2.5249 -0.8149 1.6781 C 0 0 0 0 0 0 -1.6857 -1.3448 2.5687 N 0 0 0 0 0 0 -1.0061 -0.2834 3.1131 N 0 0 0 0 0 0 -1.4904 0.8112 2.5159 C 0 0 0 0 0 0 -2.4426 0.5291 1.5963 N 0 0 0 0 0 0 -3.1615 1.4406 0.7153 C 0 0 0 0 0 0 -2.2947 1.9214 -0.4305 C 0 0 0 0 0 0 -1.8930 3.1909 -0.5943 C 0 0 0 0 0 0 -0.9754 2.1450 2.8226 C 0 0 0 0 0 0 -1.8598 3.1497 3.2742 C 0 0 0 0 0 0 -1.3897 4.4507 3.5384 C 0 0 0 0 0 0 -0.0275 4.7544 3.3567 C 0 0 0 0 0 0 0.8643 3.7544 2.9251 C 0 0 0 0 0 0 0.4006 2.4497 2.6679 C 0 0 0 0 0 0 1.3059 1.5035 2.2764 O 0 0 0 0 0 0 -8.1135 -3.0626 -0.7641 O 0 0 0 0 0 0 -9.1054 -2.0462 -0.7620 C 0 0 0 0 0 0 -8.6040 -9.2076 4.7305 H 0 0 0 0 0 0 -10.2233 -9.8368 4.4168 H 0 0 0 0 0 0 -8.9004 -10.2431 3.3204 H 0 0 0 0 0 0 -7.7024 -8.0949 2.6312 H 0 0 0 0 0 0 -10.4362 -5.5682 2.3197 H 0 0 0 0 0 0 -10.2312 -3.6110 0.9169 H 0 0 0 0 0 0 -6.6431 -7.0400 0.8561 H 0 0 0 0 0 0 -6.3393 -4.5381 -1.7780 H 0 0 0 0 0 0 -5.6730 -5.9890 -1.0850 H 0 0 0 0 0 0 -4.8004 -3.3187 -0.6228 H 0 0 0 0 0 0 -2.4511 -3.7261 1.4524 H 0 0 0 0 0 0 -3.7115 -3.2393 2.5708 H 0 0 0 0 0 0 -3.5292 2.2858 1.2950 H 0 0 0 0 0 0 -4.0456 0.9494 0.3098 H 0 0 0 0 0 0 -1.9888 1.1734 -1.1491 H 0 0 0 0 0 0 -1.2721 3.4735 -1.4324 H 0 0 0 0 0 0 -2.1716 3.9673 0.1041 H 0 0 0 0 0 0 -2.9046 2.9215 3.4235 H 0 0 0 0 0 0 -2.0722 5.2149 3.8824 H 0 0 0 0 0 0 0.3382 5.7509 3.5582 H 0 0 0 0 0 0 1.9124 3.9853 2.7993 H 0 0 0 0 0 0 0.9897 0.6181 2.4161 H 0 0 0 0 0 0 -10.0686 -2.4283 -1.1029 H 0 0 0 0 0 0 -9.2206 -1.6036 0.2283 H 0 0 0 0 0 0 -8.8068 -1.2511 -1.4449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01125455 > -13.5809 > 9.71699e-05 > 1 $$$$ ZINC01322331 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.0535 4.7149 2.3484 C 0 0 0 0 0 0 2.7807 4.5754 1.0221 C 0 0 0 0 0 0 2.3601 3.8183 -0.0247 C 0 0 0 0 0 0 3.1848 3.7974 -1.2587 C 0 0 0 0 0 0 2.8590 3.1459 -2.2538 O 0 0 0 0 0 0 4.4316 4.5953 -1.2396 C 0 0 0 0 0 0 5.2908 4.6408 -2.3589 C 0 0 0 0 0 0 6.4719 5.4070 -2.3169 C 0 0 0 0 0 0 6.8090 6.1382 -1.1500 C 0 0 0 0 0 0 5.9395 6.0866 -0.0426 C 0 0 0 0 0 0 4.7570 5.3220 -0.0782 C 0 0 0 0 0 0 3.9457 5.3060 1.0289 O 0 0 0 0 0 0 7.9377 6.9167 -1.0074 O 0 0 0 0 0 0 8.9065 6.8886 -2.0034 C 0 0 2 0 0 0 9.1408 5.8487 -2.2434 H 0 0 0 0 0 0 10.1706 7.6221 -1.4815 C 0 0 2 0 0 0 9.9042 8.6573 -1.2555 H 0 0 0 0 0 0 11.2016 7.5636 -2.6184 C 0 0 1 0 0 0 11.4371 6.5242 -2.8574 H 0 0 0 0 0 0 10.6441 8.2610 -3.8619 C 0 0 2 0 0 0 10.4565 9.3160 -3.6501 H 0 0 0 0 0 0 9.3247 7.5581 -4.2631 C 0 0 1 0 0 0 9.5265 6.5287 -4.5677 H 0 0 0 0 0 0 8.4457 7.5653 -3.1408 O 0 0 0 0 0 0 8.5597 8.2940 -5.3712 C 0 0 0 0 0 0 7.4477 7.5070 -5.7381 O 0 0 0 0 0 0 11.6464 8.1470 -4.8613 O 0 0 0 0 0 0 12.4066 8.2150 -2.2745 O 0 0 0 0 0 0 10.7511 6.9858 -0.3024 N 0 0 0 0 0 0 10.3842 7.2255 0.9601 C 0 0 0 0 0 0 9.4585 7.9703 1.2659 O 0 0 0 0 0 0 11.1939 6.5327 2.0459 C 0 0 0 0 0 0 1.0693 3.0984 0.0233 C 0 0 0 0 0 0 1.0399 1.6907 -0.0872 C 0 0 0 0 0 0 -0.1886 1.0032 -0.0410 C 0 0 0 0 0 0 -1.3919 1.7185 0.1132 C 0 0 0 0 0 0 -1.3679 3.1228 0.2176 C 0 0 0 0 0 0 -0.1408 3.8126 0.1707 C 0 0 0 0 0 0 1.6517 3.7564 2.6785 H 0 0 0 0 0 0 2.7315 5.0764 3.1221 H 0 0 0 0 0 0 1.2322 5.4257 2.2605 H 0 0 0 0 0 0 5.0424 4.0888 -3.2549 H 0 0 0 0 0 0 7.0961 5.4226 -3.1971 H 0 0 0 0 0 0 6.1888 6.6447 0.8489 H 0 0 0 0 0 0 8.2298 9.2796 -5.0388 H 0 0 0 0 0 0 9.1883 8.4354 -6.2508 H 0 0 0 0 0 0 6.9160 7.3952 -4.9601 H 0 0 0 0 0 0 11.3679 8.6145 -5.6360 H 0 0 0 0 0 0 12.8464 8.3594 -3.1059 H 0 0 0 0 0 0 11.5991 6.4642 -0.4553 H 0 0 0 0 0 0 11.1338 5.4501 1.9369 H 0 0 0 0 0 0 12.2392 6.8373 1.9962 H 0 0 0 0 0 0 10.8090 6.7974 3.0312 H 0 0 0 0 0 0 1.9580 1.1344 -0.2124 H 0 0 0 0 0 0 -0.2074 -0.0735 -0.1279 H 0 0 0 0 0 0 -2.3339 1.1901 0.1464 H 0 0 0 0 0 0 -2.2917 3.6716 0.3302 H 0 0 0 0 0 0 -0.1325 4.8905 0.2446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 12 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 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 56 1 0 0 0 37 38 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 M END > ZINC01322331 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_S_28_20_16_19 > 20_R_27_22_18_21 > 22_S_24_20_25_23 > 28.0928 > 9.96834e-05 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_S_28_20_16_19 > 20_R_27_22_18_21 > 22_S_24_20_25_23 $$$$ ZINC01372730 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.3922 7.9755 -1.9817 C 0 0 0 0 0 0 -5.4225 7.5431 -0.5101 C 0 0 0 0 0 0 -5.4743 6.0866 -0.3676 N 0 0 0 0 0 0 -6.8419 5.5799 -0.2365 C 0 0 0 0 0 0 -7.2598 5.4276 1.2317 C 0 0 0 0 0 0 -4.3674 5.2876 -0.3567 C 0 0 0 0 0 0 -3.0815 5.8134 -0.6418 C 0 0 0 0 0 0 -1.9385 4.9923 -0.6317 C 0 0 0 0 0 0 -2.0651 3.6241 -0.3358 C 0 0 0 0 0 0 -0.9251 2.7232 -0.3103 C 0 0 0 0 0 0 -1.0393 1.4071 -0.0005 C 0 0 0 0 0 0 -2.4041 0.8528 0.2994 C 0 0 0 0 0 0 -2.6115 -0.3213 0.6003 O 0 0 0 0 0 0 -3.4582 1.7371 0.2477 O 0 0 0 0 0 0 -3.3230 3.0750 -0.0479 C 0 0 0 0 0 0 -4.4627 3.9035 -0.0599 C 0 0 0 0 0 0 0.1633 0.5644 -0.0595 C 0 0 0 0 0 0 0.1822 -0.6185 -0.3934 O 0 0 0 0 0 0 1.2773 1.2188 0.3265 N 0 0 0 0 0 0 2.6435 0.8390 0.1923 C 0 0 0 0 0 0 3.0552 -0.5071 0.3438 C 0 0 0 0 0 0 4.4092 -0.8604 0.2046 C 0 0 0 0 0 0 5.3659 0.1277 -0.0834 C 0 0 0 0 0 0 4.9652 1.4697 -0.2212 C 0 0 0 0 0 0 3.6121 1.8496 -0.0740 C 0 0 0 0 0 0 3.2516 3.2762 -0.2310 C 0 0 0 0 0 0 2.3759 3.9001 0.6090 N 0 0 0 0 0 0 2.2085 5.0835 0.1168 N 0 0 0 0 0 0 2.9739 5.1373 -0.9984 N 0 0 3 0 0 0 3.6771 4.0094 -1.2458 N 0 0 0 0 0 0 3.0269 6.3050 -1.8607 C 0 0 0 0 0 0 1.8616 6.3323 -2.8562 C 0 0 0 0 0 0 0.7512 6.7201 -2.5128 O 0 0 0 0 0 0 2.0767 5.9431 -4.1116 N 0 0 0 0 0 0 -4.5241 7.5732 -2.5035 H 0 0 0 0 0 0 -6.2829 7.6349 -2.5100 H 0 0 0 0 0 0 -5.3538 9.0616 -2.0641 H 0 0 0 0 0 0 -6.2891 7.9927 -0.0225 H 0 0 0 0 0 0 -4.5630 7.9466 0.0261 H 0 0 0 0 0 0 -7.5360 6.2564 -0.7379 H 0 0 0 0 0 0 -6.9482 4.6324 -0.7657 H 0 0 0 0 0 0 -6.6109 4.7353 1.7676 H 0 0 0 0 0 0 -7.2236 6.3848 1.7522 H 0 0 0 0 0 0 -8.2794 5.0495 1.3056 H 0 0 0 0 0 0 -2.9391 6.8549 -0.8834 H 0 0 0 0 0 0 -0.9719 5.4218 -0.8556 H 0 0 0 0 0 0 0.0166 3.1669 -0.5968 H 0 0 0 0 0 0 -5.4098 3.4445 0.1729 H 0 0 0 0 0 0 1.1286 2.1791 0.6090 H 0 0 0 0 0 0 2.3395 -1.2851 0.5694 H 0 0 0 0 0 0 4.7098 -1.8923 0.3169 H 0 0 0 0 0 0 6.4062 -0.1431 -0.1956 H 0 0 0 0 0 0 5.7059 2.2251 -0.4402 H 0 0 0 0 0 0 2.9838 7.1986 -1.2371 H 0 0 0 0 0 0 3.9848 6.3241 -2.3806 H 0 0 0 0 0 0 2.9754 5.5989 -4.4118 H 0 0 0 0 0 0 1.2950 5.9757 -4.7490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC01372730 > 34.7726 > 4.01632e-05 > 1 $$$$ ZINC01425983 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.1316 -4.6224 -9.3475 C 0 0 0 0 0 0 1.5619 -4.4419 -7.9483 C 0 0 0 0 0 0 0.9029 -5.3366 -7.4284 O 0 0 0 0 0 0 1.8168 -3.2802 -7.3372 N 0 0 0 0 0 0 1.3391 -2.9571 -5.9984 C 0 0 0 0 0 0 1.8271 -1.5700 -5.5572 C 0 0 0 0 0 0 1.3402 -1.2095 -4.1667 C 0 0 0 0 0 0 2.1033 -1.5705 -3.0346 C 0 0 0 0 0 0 1.6520 -1.2359 -1.7422 C 0 0 0 0 0 0 0.4373 -0.5403 -1.5867 C 0 0 0 0 0 0 -0.3321 -0.1820 -2.7097 C 0 0 0 0 0 0 0.1201 -0.5177 -4.0015 C 0 0 0 0 0 0 -0.1314 -0.0804 0.0492 S 0 0 0 0 0 0 0.7152 -0.7085 1.0744 O 0 0 0 0 0 0 -1.5971 -0.1720 0.0976 O 0 0 0 0 0 0 0.1973 1.6098 0.1278 N 0 0 0 0 0 0 1.3229 2.2729 -0.1889 C 0 0 0 0 0 0 2.5976 1.6842 -0.0424 C 0 0 0 0 0 0 3.7591 2.4020 -0.3882 C 0 0 0 0 0 0 3.6635 3.7269 -0.8728 C 0 0 0 0 0 0 2.3872 4.3105 -1.0221 C 0 0 0 0 0 0 1.2260 3.5932 -0.6739 C 0 0 0 0 0 0 4.8884 4.5031 -1.2631 C 0 0 0 0 0 0 4.8554 5.3367 -2.1654 O 0 0 0 0 0 0 5.9769 4.2702 -0.5253 N 0 0 0 0 0 0 7.2512 4.9402 -0.7195 C 0 0 0 0 0 0 8.2512 4.5488 0.3528 C 0 0 0 0 0 0 7.9095 4.6610 1.7183 C 0 0 0 0 0 0 8.8358 4.2922 2.7132 C 0 0 0 0 0 0 10.1078 3.8114 2.3479 C 0 0 0 0 0 0 10.4542 3.7018 0.9874 C 0 0 0 0 0 0 9.5286 4.0707 -0.0083 C 0 0 0 0 0 0 3.2190 -4.5524 -9.3311 H 0 0 0 0 0 0 1.8604 -5.6022 -9.7420 H 0 0 0 0 0 0 1.7372 -3.8637 -10.0231 H 0 0 0 0 0 0 2.3650 -2.5921 -7.8285 H 0 0 0 0 0 0 1.6865 -3.7186 -5.2973 H 0 0 0 0 0 0 0.2480 -2.9943 -5.9875 H 0 0 0 0 0 0 1.4848 -0.8089 -6.2599 H 0 0 0 0 0 0 2.9173 -1.5326 -5.5696 H 0 0 0 0 0 0 3.0348 -2.1062 -3.1511 H 0 0 0 0 0 0 2.2286 -1.5078 -0.8701 H 0 0 0 0 0 0 -1.2634 0.3474 -2.5699 H 0 0 0 0 0 0 -0.4740 -0.2432 -4.8617 H 0 0 0 0 0 0 -0.6456 2.1569 0.1816 H 0 0 0 0 0 0 2.7009 0.6806 0.3432 H 0 0 0 0 0 0 4.7200 1.9199 -0.2829 H 0 0 0 0 0 0 2.3000 5.3177 -1.4057 H 0 0 0 0 0 0 0.2626 4.0668 -0.7955 H 0 0 0 0 0 0 5.9125 3.6015 0.2249 H 0 0 0 0 0 0 7.6383 4.6989 -1.7111 H 0 0 0 0 0 0 7.1086 6.0222 -0.6899 H 0 0 0 0 0 0 6.9387 5.0375 2.0082 H 0 0 0 0 0 0 8.5720 4.3811 3.7574 H 0 0 0 0 0 0 10.8189 3.5296 3.1112 H 0 0 0 0 0 0 11.4315 3.3352 0.7076 H 0 0 0 0 0 0 9.8052 3.9823 -1.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01425983 > -34.1655 > 0.000108784 > 1 $$$$ ZINC01483635 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3239 -1.5339 6.8982 C 0 0 0 0 0 0 1.5041 -0.8262 8.2318 C 0 0 0 0 0 0 1.8422 -1.5858 9.3657 C 0 0 0 0 0 0 2.0360 -1.0570 10.5831 N 0 0 0 0 0 0 1.9241 0.2750 10.7355 C 0 0 0 0 0 0 2.1437 0.8280 12.0118 C 0 0 0 0 0 0 2.0506 2.2129 12.2378 C 0 0 0 0 0 0 1.7349 3.0703 11.1707 C 0 0 0 0 0 0 1.5076 2.5395 9.8875 C 0 0 0 0 0 0 1.5911 1.1430 9.6591 C 0 0 0 0 0 0 1.3590 0.5762 8.3775 C 0 0 0 0 0 0 0.9639 1.4530 7.1936 C 0 0 0 0 0 0 2.0684 2.2155 6.7261 O 0 0 0 0 0 0 1.8900 3.0220 5.6251 C 0 0 0 0 0 0 3.0456 3.6324 5.0957 C 0 0 0 0 0 0 2.9661 4.4638 3.9615 C 0 0 0 0 0 0 1.7204 4.6873 3.3462 C 0 0 0 0 0 0 0.5525 4.1116 3.8815 C 0 0 0 0 0 0 0.6357 3.2746 5.0123 C 0 0 0 0 0 0 1.6246 5.7371 1.8892 S 0 0 0 0 0 0 2.6312 6.7983 2.0295 O 0 0 0 0 0 0 0.2132 6.0704 1.6407 O 0 0 0 0 0 0 2.1487 4.7223 0.5911 N 0 0 1 0 0 0 3.5405 4.2200 0.6449 C 0 0 0 0 0 0 4.1329 3.9609 -0.7428 C 0 0 0 0 0 0 3.1665 2.7391 -1.6582 S 0 0 0 0 0 0 1.5251 3.5184 -1.5587 C 0 0 0 0 0 0 1.1274 3.8748 -0.0819 C 0 0 1 0 0 0 0.2446 4.5034 -0.1967 H 0 0 0 0 0 0 0.6523 2.6848 0.7820 C 0 0 0 0 0 0 1.4609 1.8820 1.2464 O 0 0 0 0 0 0 -0.6684 2.6061 1.0180 N 0 0 0 0 0 0 -1.1602 1.3049 1.3050 O 0 0 0 0 0 0 0.5171 2.5546 -2.2219 C 0 0 0 0 0 0 1.5286 4.8065 -2.4125 C 0 0 0 0 0 0 1.9424 -1.0704 6.1283 H 0 0 0 0 0 0 1.6158 -2.5828 6.9631 H 0 0 0 0 0 0 0.2815 -1.4988 6.5806 H 0 0 0 0 0 0 1.9605 -2.6577 9.2978 H 0 0 0 0 0 0 2.3930 0.1632 12.8240 H 0 0 0 0 0 0 2.2278 2.6149 13.2252 H 0 0 0 0 0 0 1.6727 4.1378 11.3353 H 0 0 0 0 0 0 1.2856 3.2277 9.0867 H 0 0 0 0 0 0 0.1532 2.1111 7.5084 H 0 0 0 0 0 0 0.5597 0.8541 6.3788 H 0 0 0 0 0 0 4.0032 3.4532 5.5631 H 0 0 0 0 0 0 3.8535 4.9301 3.5606 H 0 0 0 0 0 0 -0.4014 4.3050 3.4151 H 0 0 0 0 0 0 -0.2777 2.8391 5.3865 H 0 0 0 0 0 0 4.1687 4.9558 1.1477 H 0 0 0 0 0 0 3.5861 3.3149 1.2516 H 0 0 0 0 0 0 4.1979 4.8871 -1.3128 H 0 0 0 0 0 0 5.1527 3.5875 -0.6463 H 0 0 0 0 0 0 -1.3548 3.1507 0.5152 H 0 0 0 0 0 0 -2.0306 1.4466 1.6445 H 0 0 0 0 0 0 -0.5011 2.9415 -2.1804 H 0 0 0 0 0 0 0.7625 2.3934 -3.2723 H 0 0 0 0 0 0 0.5221 1.5711 -1.7494 H 0 0 0 0 0 0 2.1605 5.5855 -1.9878 H 0 0 0 0 0 0 1.8864 4.6119 -3.4241 H 0 0 0 0 0 0 0.5277 5.2305 -2.4970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01483635 > 28_R_23_27_30_29 > -5.15219 > 7.42753e-05 > 1 > 23_S_20_28_24 > 28_R_23_27_30_29 $$$$ ZINC01483726 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 13.2447 -3.7412 3.2146 C 0 0 0 0 0 0 11.8807 -3.8373 2.5259 C 0 0 0 0 0 0 11.8686 -4.9705 1.6741 O 0 0 0 0 0 0 10.7620 -5.2549 0.9580 C 0 0 0 0 0 0 9.7419 -4.5620 1.0074 O 0 0 0 0 0 0 10.8989 -6.4897 0.1047 C 0 0 0 0 0 0 12.1800 -7.0786 -0.0419 C 0 0 0 0 0 0 12.3888 -8.2271 -0.8402 C 0 0 0 0 0 0 11.2984 -8.8047 -1.5194 C 0 0 0 0 0 0 10.0145 -8.2270 -1.3845 C 0 0 0 0 0 0 9.7912 -7.0881 -0.5711 C 0 0 0 0 0 0 8.4871 -6.5155 -0.4363 N 0 0 0 0 0 0 7.2695 -6.9882 -0.7530 C 0 0 0 0 0 0 7.0357 -8.1162 -1.1837 O 0 0 0 0 0 0 6.1383 -6.0504 -0.4342 C 0 0 0 0 0 0 4.8752 -6.5700 -0.0789 C 0 0 0 0 0 0 3.8010 -5.7077 0.2139 C 0 0 0 0 0 0 3.9679 -4.3080 0.1572 C 0 0 0 0 0 0 5.2260 -3.7843 -0.2260 C 0 0 0 0 0 0 6.2994 -4.6476 -0.5198 C 0 0 0 0 0 0 2.8308 -3.5046 0.4484 N 0 0 0 0 0 0 2.7807 -2.2077 0.7958 C 0 0 0 0 0 0 3.7682 -1.4996 0.9642 O 0 0 0 0 0 0 1.5139 -1.7939 0.9676 N 0 0 0 0 0 0 1.0329 -0.5000 1.3122 C 0 0 0 0 0 0 1.7855 0.6898 1.1588 C 0 0 0 0 0 0 1.2273 1.9355 1.5033 C 0 0 0 0 0 0 -0.0882 2.0086 1.9976 C 0 0 0 0 0 0 -0.8476 0.8326 2.1415 C 0 0 0 0 0 0 -0.2901 -0.4132 1.7967 C 0 0 0 0 0 0 -0.6173 3.1936 2.3258 N 0 0 0 0 0 0 11.5617 -9.9176 -2.2927 O 0 0 0 0 0 0 10.4764 -10.5757 -2.9294 C 0 0 0 0 0 0 13.6188 -8.8298 -1.0082 O 0 0 0 0 0 0 14.7406 -8.3008 -0.3183 C 0 0 0 0 0 0 14.0470 -3.6373 2.4837 H 0 0 0 0 0 0 13.2833 -2.8772 3.8781 H 0 0 0 0 0 0 13.4460 -4.6306 3.8121 H 0 0 0 0 0 0 11.6878 -2.9341 1.9449 H 0 0 0 0 0 0 11.0881 -3.9247 3.2707 H 0 0 0 0 0 0 13.0218 -6.6332 0.4625 H 0 0 0 0 0 0 9.1920 -8.6637 -1.9235 H 0 0 0 0 0 0 8.4657 -5.6143 0.0265 H 0 0 0 0 0 0 4.7307 -7.6405 -0.0291 H 0 0 0 0 0 0 2.8488 -6.1378 0.4876 H 0 0 0 0 0 0 5.3902 -2.7201 -0.3120 H 0 0 0 0 0 0 7.2424 -4.2131 -0.8193 H 0 0 0 0 0 0 1.9557 -3.9959 0.4222 H 0 0 0 0 0 0 0.7998 -2.4931 0.8736 H 0 0 0 0 0 0 2.7931 0.6761 0.7715 H 0 0 0 0 0 0 1.8214 2.8287 1.3791 H 0 0 0 0 0 0 -1.8604 0.8743 2.5140 H 0 0 0 0 0 0 -0.8916 -1.3018 1.9157 H 0 0 0 0 0 0 -0.0459 4.0260 2.3460 H 0 0 0 0 0 0 -1.5045 3.2548 2.8032 H 0 0 0 0 0 0 10.8488 -11.4540 -3.4562 H 0 0 0 0 0 0 9.7344 -10.9162 -2.2057 H 0 0 0 0 0 0 9.9956 -9.9303 -3.6657 H 0 0 0 0 0 0 14.5941 -8.3279 0.7623 H 0 0 0 0 0 0 15.6185 -8.9052 -0.5461 H 0 0 0 0 0 0 14.9553 -7.2783 -0.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01483726 > 7.90817 > 5.27947e-05 > 1 $$$$ ZINC01483810 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.8905 1.2826 0.8226 C 0 0 0 0 0 0 -0.5548 -0.1528 0.4310 C 0 0 0 0 0 0 0.0399 -0.4325 -0.7412 C 0 0 0 0 0 0 0.3616 -1.7992 -1.0767 C 0 0 0 0 0 0 0.1315 -2.7941 -0.1869 C 0 0 0 0 0 0 -0.5008 -2.5023 1.1075 C 0 0 0 0 0 0 -0.6837 -3.4049 1.9308 O 0 0 0 0 0 0 -0.8670 -1.2028 1.3439 N 0 0 0 0 0 0 -1.5509 -0.8951 2.6199 C 0 0 0 0 0 0 -3.0554 -0.6736 2.4380 C 0 0 0 0 0 0 -3.6313 -1.0436 1.4167 O 0 0 0 0 0 0 -3.6945 -0.0596 3.4393 N 0 0 0 0 0 0 -5.1140 0.2587 3.4395 C 0 0 0 0 0 0 -5.3858 1.5087 4.2616 C 0 0 0 0 0 0 -6.0943 1.4026 5.4913 C 0 0 0 0 0 0 -6.3539 2.4857 6.2964 C 0 0 0 0 0 0 -5.9094 3.7686 5.9132 C 0 0 0 0 0 0 -6.0142 4.9605 6.4941 N 0 0 0 0 0 0 -5.3790 5.8555 5.6463 C 0 0 0 0 0 0 -4.8829 5.2103 4.5477 C 0 0 0 0 0 0 -5.2098 3.8690 4.6880 N 0 0 0 0 0 0 -4.9649 2.7814 3.8913 C 0 0 0 0 0 0 -4.2139 3.0547 2.5919 C 0 0 0 0 0 0 0.4491 -4.1320 -0.3773 N 0 0 0 0 0 0 1.2003 -2.0953 -2.6655 S 0 0 0 0 0 0 1.5687 -0.7919 -3.2387 O 0 0 0 0 0 0 2.2332 -3.1218 -2.4490 O 0 0 0 0 0 0 -0.1306 -2.8267 -3.6934 C 0 0 0 0 0 0 0.3933 -3.3135 -5.0415 C 0 0 0 0 0 0 0.8884 -2.3020 -6.0879 C 0 0 0 0 0 0 0.3296 -3.2222 -7.1756 C 0 0 0 0 0 0 -0.5947 -3.8137 -6.1080 C 0 0 0 0 0 0 -0.3620 1.5850 1.7266 H 0 0 0 0 0 0 -0.5893 1.9753 0.0357 H 0 0 0 0 0 0 -1.9618 1.4186 0.9658 H 0 0 0 0 0 0 0.2908 0.3586 -1.4346 H 0 0 0 0 0 0 -1.4261 -1.6752 3.3717 H 0 0 0 0 0 0 -1.1036 -0.0168 3.0814 H 0 0 0 0 0 0 -3.1685 0.2219 4.2516 H 0 0 0 0 0 0 -5.4976 0.4037 2.4274 H 0 0 0 0 0 0 -5.6608 -0.5925 3.8477 H 0 0 0 0 0 0 -6.4456 0.4283 5.8199 H 0 0 0 0 0 0 -6.8941 2.3875 7.2307 H 0 0 0 0 0 0 -5.3278 6.9064 5.8994 H 0 0 0 0 0 0 -4.3373 5.5654 3.6895 H 0 0 0 0 0 0 -4.6685 3.8899 2.0584 H 0 0 0 0 0 0 -3.1758 3.3099 2.8056 H 0 0 0 0 0 0 -4.2167 2.2103 1.9055 H 0 0 0 0 0 0 0.3273 -4.6969 0.4583 H 0 0 0 0 0 0 1.2979 -4.3462 -0.8930 H 0 0 0 0 0 0 -0.5505 -3.6488 -3.1156 H 0 0 0 0 0 0 -0.9022 -2.0680 -3.8035 H 0 0 0 0 0 0 1.1704 -4.0683 -4.8976 H 0 0 0 0 0 0 0.3697 -1.3428 -6.0375 H 0 0 0 0 0 0 1.9709 -2.1661 -6.1132 H 0 0 0 0 0 0 1.0665 -3.9381 -7.5441 H 0 0 0 0 0 0 -0.1803 -2.7092 -7.9918 H 0 0 0 0 0 0 -0.7080 -4.8977 -6.1554 H 0 0 0 0 0 0 -1.5629 -3.3113 -6.0685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 32 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01483810 > 11.556 > 6.97899e-05 > 1 $$$$ ZINC01485988 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.0461 -1.7698 -6.4515 C 0 0 0 0 0 0 7.7082 -2.5590 -5.3329 C 0 0 0 0 0 0 6.3707 -2.6176 -4.8915 C 0 0 0 0 0 0 5.3796 -1.8856 -5.5737 C 0 0 0 0 0 0 5.7117 -1.0969 -6.6931 C 0 0 0 0 0 0 7.0500 -1.0400 -7.1323 C 0 0 0 0 0 0 3.6864 -1.9514 -4.9925 S 0 0 0 0 0 0 3.3905 -3.2995 -4.4918 O 0 0 0 0 0 0 2.7964 -1.2603 -5.9357 O 0 0 0 0 0 0 3.7026 -0.9789 -3.5738 N 0 0 0 0 0 0 4.1249 0.2858 -3.3899 C 0 0 0 0 0 0 4.1895 1.2124 -4.4533 C 0 0 0 0 0 0 4.5897 2.5436 -4.2262 C 0 0 0 0 0 0 4.9259 2.9811 -2.9261 C 0 0 0 0 0 0 4.8619 2.0467 -1.8715 C 0 0 0 0 0 0 4.4735 0.7099 -2.0896 C 0 0 0 0 0 0 4.4775 -0.1636 -1.0661 N 0 0 0 0 0 0 3.6980 -0.0009 0.4599 S 0 0 0 0 0 0 4.1560 1.2863 1.0089 O 0 0 0 0 0 0 3.9673 -1.2711 1.1437 O 0 0 0 0 0 0 1.9683 0.0993 0.0079 C 0 0 0 0 0 0 1.2029 -1.0801 -0.0785 C 0 0 0 0 0 0 -0.1474 -1.0049 -0.4752 C 0 0 0 0 0 0 -0.7220 0.2449 -0.7845 C 0 0 0 0 0 0 0.0487 1.4223 -0.6969 C 0 0 0 0 0 0 1.3995 1.3507 -0.3005 C 0 0 0 0 0 0 5.3024 4.2620 -2.6715 N 0 0 0 0 0 0 6.0738 5.0906 -3.6020 C 0 0 0 0 0 0 7.5758 5.0117 -3.2890 C 0 0 0 0 0 0 7.9346 5.4387 -1.8523 C 0 0 0 0 0 0 6.0076 4.9157 -0.3378 C 0 0 0 0 0 0 4.9210 4.9592 -1.4367 C 0 0 0 0 0 0 9.0705 -1.7348 -6.7964 H 0 0 0 0 0 0 8.4722 -3.1279 -4.8216 H 0 0 0 0 0 0 6.0953 -3.2275 -4.0431 H 0 0 0 0 0 0 4.9382 -0.5515 -7.2146 H 0 0 0 0 0 0 7.3105 -0.4472 -7.9979 H 0 0 0 0 0 0 3.2384 -1.4250 -2.8008 H 0 0 0 0 0 0 3.9014 0.9274 -5.4542 H 0 0 0 0 0 0 4.5895 3.2204 -5.0671 H 0 0 0 0 0 0 5.1377 2.3418 -0.8754 H 0 0 0 0 0 0 4.5929 -1.1310 -1.3263 H 0 0 0 0 0 0 1.6503 -2.0341 0.1626 H 0 0 0 0 0 0 -0.7437 -1.9046 -0.5413 H 0 0 0 0 0 0 -1.7588 0.2994 -1.0877 H 0 0 0 0 0 0 -0.3996 2.3769 -0.9338 H 0 0 0 0 0 0 2.0003 2.2450 -0.2324 H 0 0 0 0 0 0 5.9119 4.7912 -4.6372 H 0 0 0 0 0 0 5.7374 6.1282 -3.5557 H 0 0 0 0 0 0 7.9377 4.0007 -3.4842 H 0 0 0 0 0 0 8.1092 5.6531 -3.9931 H 0 0 0 0 0 0 9.0194 5.4022 -1.7413 H 0 0 0 0 0 0 7.6397 6.4720 -1.6603 H 0 0 0 0 0 0 5.7178 4.1841 0.4186 H 0 0 0 0 0 0 6.0647 5.8741 0.1812 H 0 0 0 0 0 0 4.6903 6.0001 -1.6717 H 0 0 0 0 0 0 3.9832 4.5534 -1.0500 H 0 0 0 0 0 0 7.3390 4.5188 -0.8549 N 0 3 0 0 0 0 7.9696 4.4032 -0.0746 H 0 0 0 0 0 0 7.2040 3.6289 -1.3162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 58 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC01485988 > -11.7287 > 0.000139741 > 1 $$$$ ZINC01489009 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 12.1065 4.2383 4.0851 C 0 0 0 0 0 0 11.4145 5.6181 4.0811 C 0 0 0 0 0 0 12.3424 6.6336 3.3923 C 0 0 0 0 0 0 11.1157 6.1121 5.5127 C 0 0 0 0 0 0 10.2356 5.6177 3.2635 O 0 0 0 0 0 0 9.1390 4.8603 3.4994 C 0 0 0 0 0 0 9.0089 4.0748 4.4355 O 0 0 0 0 0 0 8.2244 5.1436 2.4989 N 0 0 0 0 0 0 6.9188 4.6215 2.2979 C 0 0 0 0 0 0 6.2995 3.6827 3.1573 C 0 0 0 0 0 0 4.9975 3.2217 2.8867 C 0 0 0 0 0 0 4.2958 3.6893 1.7587 C 0 0 0 0 0 0 4.9056 4.6301 0.8992 C 0 0 0 0 0 0 6.2117 5.0853 1.1689 C 0 0 0 0 0 0 4.1622 5.1421 -0.3213 C 0 0 0 0 0 0 2.6992 5.0564 -0.1793 N 0 0 1 0 0 0 2.2715 3.6657 0.1496 C 0 0 1 0 0 0 2.7392 3.0261 -0.6000 H 0 0 0 0 0 0 2.8701 3.2159 1.5099 C 0 0 0 0 0 0 0.7801 3.2954 0.0296 C 0 0 0 0 0 0 0.2807 2.5105 0.8362 O 0 0 0 0 0 0 0.0916 3.8422 -0.9825 N 0 0 0 0 0 0 -1.3227 3.7864 -0.8453 O 0 0 0 0 0 0 1.8733 6.4665 0.4345 S 0 0 0 0 0 0 2.6539 7.6391 0.0154 O 0 0 0 0 0 0 0.4646 6.3683 0.0324 O 0 0 0 0 0 0 1.9779 6.3253 2.2194 C 0 0 0 0 0 0 0.8811 5.8216 2.9444 C 0 0 0 0 0 0 0.9697 5.6875 4.3444 C 0 0 0 0 0 0 2.1553 6.0641 5.0268 C 0 0 0 0 0 0 3.2375 6.5821 4.2852 C 0 0 0 0 0 0 3.1519 6.7204 2.8861 C 0 0 0 0 0 0 2.3305 5.9601 6.3884 O 0 0 0 0 0 0 1.2724 5.4127 7.1614 C 0 0 0 0 0 0 12.2933 3.8850 3.0706 H 0 0 0 0 0 0 13.0659 4.2808 4.6012 H 0 0 0 0 0 0 11.5084 3.4805 4.5916 H 0 0 0 0 0 0 11.8864 7.6235 3.3504 H 0 0 0 0 0 0 13.2905 6.7314 3.9222 H 0 0 0 0 0 0 12.5682 6.3343 2.3681 H 0 0 0 0 0 0 10.4858 5.4143 6.0648 H 0 0 0 0 0 0 12.0343 6.2316 6.0875 H 0 0 0 0 0 0 10.6060 7.0760 5.5016 H 0 0 0 0 0 0 8.5601 5.8210 1.8346 H 0 0 0 0 0 0 6.7949 3.3003 4.0362 H 0 0 0 0 0 0 4.5364 2.5135 3.5601 H 0 0 0 0 0 0 6.6696 5.8023 0.5030 H 0 0 0 0 0 0 4.4718 4.5471 -1.1812 H 0 0 0 0 0 0 4.4706 6.1632 -0.5463 H 0 0 0 0 0 0 2.2505 3.5521 2.3401 H 0 0 0 0 0 0 2.8586 2.1260 1.5643 H 0 0 0 0 0 0 0.3769 4.7530 -1.3263 H 0 0 0 0 0 0 -1.6502 4.1075 -1.6710 H 0 0 0 0 0 0 -0.0183 5.5256 2.4226 H 0 0 0 0 0 0 0.1151 5.2892 4.8696 H 0 0 0 0 0 0 4.1446 6.8699 4.7967 H 0 0 0 0 0 0 3.9851 7.1101 2.3203 H 0 0 0 0 0 0 0.3709 6.0229 7.0921 H 0 0 0 0 0 0 1.0426 4.3908 6.8563 H 0 0 0 0 0 0 1.5704 5.3839 8.2094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01489009 > 17_S_16_20_19_18 > -13.1295 > 8.79997e-05 > 1 > 16_S_24_17_15 > 17_S_16_20_19_18 $$$$ ZINC01490116 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.6325 10.2387 -0.0277 C 0 0 0 0 0 0 5.2214 8.9523 0.0982 O 0 0 0 0 0 0 4.4048 7.8525 -0.0396 C 0 0 0 0 0 0 4.9700 6.5962 0.2640 C 0 0 0 0 0 0 4.2016 5.4188 0.1701 C 0 0 0 0 0 0 2.8548 5.4978 -0.2327 C 0 0 0 0 0 0 2.2801 6.7402 -0.5575 C 0 0 0 0 0 0 3.0507 7.9156 -0.4580 C 0 0 0 0 0 0 1.8641 4.0054 -0.3469 S 0 0 0 0 0 0 0.8440 4.2069 -1.3858 O 0 0 0 0 0 0 2.7566 2.8430 -0.4381 O 0 0 0 0 0 0 1.0171 3.9170 1.1779 N 0 0 2 0 0 0 -0.3541 4.4845 1.1458 C 0 0 0 0 0 0 -1.1748 4.6780 2.4167 C 0 0 0 0 0 0 -0.7959 5.2307 3.5869 C 0 0 0 0 0 0 0.5732 5.7683 3.9788 C 0 0 0 0 0 0 1.6862 5.5471 2.9366 C 0 0 2 0 0 0 1.4388 6.1703 2.0773 H 0 0 0 0 0 0 1.7379 4.0399 2.4781 C 0 0 2 0 0 0 1.1098 3.4952 3.1828 H 0 0 0 0 0 0 3.0202 3.1940 2.7405 C 0 0 0 0 0 0 3.8511 3.5487 3.5792 O 0 0 0 0 0 0 3.1545 2.0465 2.0625 N 0 0 0 0 0 0 4.4841 1.5482 1.9841 O 0 0 0 0 0 0 2.9420 6.0898 3.4401 N 0 0 0 0 0 0 3.3194 7.4109 3.3428 C 0 0 0 0 0 0 2.6261 8.3395 2.9289 O 0 0 0 0 0 0 4.5833 7.5117 3.7422 O 0 0 0 0 0 0 5.2487 8.7582 3.6391 C 0 0 0 0 0 0 6.7518 8.5930 3.7348 C 0 0 0 0 0 0 7.3261 8.0087 4.8826 C 0 0 0 0 0 0 8.7236 7.8572 4.9758 C 0 0 0 0 0 0 9.5508 8.2912 3.9215 C 0 0 0 0 0 0 8.9801 8.8756 2.7739 C 0 0 0 0 0 0 7.5826 9.0272 2.6810 C 0 0 0 0 0 0 4.2693 10.4128 -1.0413 H 0 0 0 0 0 0 3.8125 10.3732 0.6796 H 0 0 0 0 0 0 5.3819 10.9998 0.1889 H 0 0 0 0 0 0 5.9999 6.5383 0.5867 H 0 0 0 0 0 0 4.6391 4.4610 0.4138 H 0 0 0 0 0 0 1.2492 6.7858 -0.8759 H 0 0 0 0 0 0 2.5776 8.8541 -0.7027 H 0 0 0 0 0 0 -0.3245 5.4527 0.6434 H 0 0 0 0 0 0 -0.9471 3.8476 0.4871 H 0 0 0 0 0 0 -2.2087 4.3739 2.3267 H 0 0 0 0 0 0 -1.5426 5.3135 4.3640 H 0 0 0 0 0 0 0.8569 5.2932 4.9191 H 0 0 0 0 0 0 0.4663 6.8328 4.1929 H 0 0 0 0 0 0 2.6960 1.9601 1.1571 H 0 0 0 0 0 0 4.3875 0.6964 1.5865 H 0 0 0 0 0 0 3.6516 5.4382 3.7654 H 0 0 0 0 0 0 5.0036 9.2431 2.6935 H 0 0 0 0 0 0 4.9071 9.4182 4.4370 H 0 0 0 0 0 0 6.6919 7.6691 5.6889 H 0 0 0 0 0 0 9.1600 7.4046 5.8544 H 0 0 0 0 0 0 10.6225 8.1725 3.9917 H 0 0 0 0 0 0 9.6137 9.2050 1.9631 H 0 0 0 0 0 0 7.1505 9.4707 1.7957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC01490116 > 17_R_25_19_16_18 > 19_R_12_21_17_20 > -11.0639 > 0.000172844 > 1 > 12_R_9_19_13 > 17_R_25_19_16_18 > 19_R_12_21_17_20 $$$$ ZINC01491246 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.8257 1.7214 0.8083 C 0 0 0 0 0 0 0.5821 1.9238 1.6816 C 0 0 0 0 0 0 0.8123 1.4731 3.1164 C 0 0 0 0 0 0 0.5721 0.1220 3.4458 C 0 0 0 0 0 0 0.7827 -0.3575 4.7541 C 0 0 0 0 0 0 1.2154 0.5444 5.7512 C 0 0 0 0 0 0 1.4591 1.8926 5.4325 C 0 0 0 0 0 0 1.2670 2.3659 4.1183 C 0 0 0 0 0 0 1.5466 3.8276 3.8152 C 0 0 0 0 0 0 0.5261 -1.6594 5.0088 N 0 0 0 0 0 0 0.9397 -2.4364 6.0848 C 0 0 0 0 0 0 0.1433 -3.4082 6.5934 C 0 0 0 0 0 0 0.5742 -4.2457 7.7121 C 0 0 0 0 0 0 -0.1370 -5.1184 8.2159 O 0 0 0 0 0 0 1.8785 -3.9749 8.1890 N 0 0 0 0 0 0 2.7105 -2.9714 7.6575 C 0 0 0 0 0 0 3.8371 -2.7204 8.0791 O 0 0 0 0 0 0 2.2015 -2.2315 6.5972 N 0 0 0 0 0 0 2.8178 -1.5308 6.2133 H 0 0 0 0 0 0 2.3703 -4.7435 9.3158 C 0 0 0 0 0 0 1.9868 -4.1240 10.6720 C 0 0 0 0 0 0 2.4964 -4.9570 11.8600 C 0 0 0 0 0 0 2.0605 -4.3843 13.2093 C 0 0 0 0 0 0 1.9833 -3.1674 13.3789 O 0 0 0 0 0 0 1.7737 -5.2644 14.1758 N 0 0 0 0 0 0 1.4493 -4.9444 15.5644 C 0 0 0 0 0 0 2.6471 -4.3795 16.2694 C 0 0 0 0 0 0 3.1930 -3.2108 15.8982 N 0 0 0 0 0 0 2.8646 -2.7031 15.0795 H 0 0 0 0 0 0 4.2790 -2.9822 16.7197 C 0 0 0 0 0 0 5.2384 -1.9603 16.8206 C 0 0 0 0 0 0 6.2378 -2.0604 17.8098 C 0 0 0 0 0 0 6.2671 -3.1731 18.6782 C 0 0 0 0 0 0 5.2994 -4.1954 18.5640 C 0 0 0 0 0 0 4.2903 -4.1175 17.5823 C 0 0 0 0 0 0 3.2572 -4.9916 17.2821 N 0 0 0 0 0 0 2.1173 0.6712 0.7777 H 0 0 0 0 0 0 2.6741 2.2899 1.1894 H 0 0 0 0 0 0 1.6401 2.0456 -0.2157 H 0 0 0 0 0 0 0.2672 2.9667 1.6532 H 0 0 0 0 0 0 -0.2515 1.3586 1.2628 H 0 0 0 0 0 0 0.2357 -0.5540 2.6734 H 0 0 0 0 0 0 1.3474 0.2244 6.7740 H 0 0 0 0 0 0 1.7903 2.5643 6.2112 H 0 0 0 0 0 0 0.6183 4.3538 3.5921 H 0 0 0 0 0 0 2.0179 4.3265 4.6624 H 0 0 0 0 0 0 2.2169 3.9255 2.9615 H 0 0 0 0 0 0 -0.1576 -2.0738 4.3901 H 0 0 0 0 0 0 -0.8414 -3.5749 6.1833 H 0 0 0 0 0 0 1.9853 -5.7593 9.2101 H 0 0 0 0 0 0 3.4526 -4.8353 9.2076 H 0 0 0 0 0 0 2.3905 -3.1118 10.7355 H 0 0 0 0 0 0 0.9019 -4.0258 10.7373 H 0 0 0 0 0 0 2.1369 -5.9822 11.7651 H 0 0 0 0 0 0 3.5859 -4.9993 11.8431 H 0 0 0 0 0 0 1.8933 -6.2424 13.9680 H 0 0 0 0 0 0 0.6307 -4.2243 15.6076 H 0 0 0 0 0 0 1.1156 -5.8460 16.0793 H 0 0 0 0 0 0 5.2090 -1.1133 16.1523 H 0 0 0 0 0 0 6.9845 -1.2833 17.9043 H 0 0 0 0 0 0 7.0363 -3.2441 19.4349 H 0 0 0 0 0 0 5.3185 -5.0490 19.2225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 M END > ZINC01491246 > -52.3553 > 0.000114629 > 1 $$$$ ZINC01491246 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.1892 0.7548 1.5770 C 0 0 0 0 0 0 -2.0198 0.2187 2.7487 C 0 0 0 0 0 0 -1.2145 0.1562 4.0383 C 0 0 0 0 0 0 -0.4599 -1.0056 4.3065 C 0 0 0 0 0 0 0.3194 -1.1144 5.4756 C 0 0 0 0 0 0 0.3149 -0.0479 6.4017 C 0 0 0 0 0 0 -0.4328 1.1152 6.1425 C 0 0 0 0 0 0 -1.1953 1.2303 4.9622 C 0 0 0 0 0 0 -1.9831 2.5055 4.7162 C 0 0 0 0 0 0 1.0136 -2.2558 5.6788 N 0 0 0 0 0 0 2.0863 -2.4900 6.5312 C 0 0 0 0 0 0 2.2624 -3.7000 7.1166 C 0 0 0 0 0 0 3.3985 -3.9668 7.9980 C 0 0 0 0 0 0 3.5667 -5.0388 8.5858 O 0 0 0 0 0 0 4.2966 -2.8851 8.1541 N 0 0 0 0 0 0 4.1160 -1.6275 7.5479 C 0 0 0 0 0 0 4.8768 -0.6764 7.7091 O 0 0 0 0 0 0 2.9990 -1.4786 6.7354 N 0 0 0 0 0 0 2.9005 -0.5842 6.2767 H 0 0 0 0 0 0 5.4616 -3.0804 8.9944 C 0 0 0 0 0 0 5.1746 -2.8202 10.4838 C 0 0 0 0 0 0 6.4077 -3.0718 11.3659 C 0 0 0 0 0 0 6.0718 -2.9706 12.8520 C 0 0 0 0 0 0 5.4754 -1.9868 13.2870 O 0 0 0 0 0 0 6.4531 -3.9900 13.6343 N 0 0 0 0 0 0 6.1890 -4.2059 15.0608 C 0 0 0 0 0 0 4.7768 -3.9848 15.5442 C 0 0 0 0 0 0 4.0752 -4.8017 16.3832 N 0 0 0 0 0 0 4.4346 -5.6650 16.7703 H 0 0 0 0 0 0 2.8085 -4.2640 16.6135 C 0 0 0 0 0 0 1.7395 -4.7142 17.3831 C 0 0 0 0 0 0 0.5796 -3.9078 17.3861 C 0 0 0 0 0 0 0.5135 -2.7090 16.6442 C 0 0 0 0 0 0 1.6052 -2.2633 15.8677 C 0 0 0 0 0 0 2.7413 -3.0651 15.8762 C 0 0 0 0 0 0 -0.3212 0.1226 1.3883 H 0 0 0 0 0 0 -0.8277 1.7637 1.7759 H 0 0 0 0 0 0 -1.7816 0.7880 0.6624 H 0 0 0 0 0 0 -2.9151 0.8251 2.8839 H 0 0 0 0 0 0 -2.3822 -0.7817 2.5085 H 0 0 0 0 0 0 -0.4724 -1.8142 3.5903 H 0 0 0 0 0 0 0.8655 -0.1106 7.3280 H 0 0 0 0 0 0 -0.4205 1.9204 6.8626 H 0 0 0 0 0 0 -3.0538 2.3087 4.7754 H 0 0 0 0 0 0 -1.7429 3.2711 5.4543 H 0 0 0 0 0 0 -1.7588 2.9163 3.7319 H 0 0 0 0 0 0 0.6339 -3.0592 5.1958 H 0 0 0 0 0 0 1.5504 -4.4941 6.9472 H 0 0 0 0 0 0 5.8138 -4.0988 8.8191 H 0 0 0 0 0 0 6.2588 -2.4358 8.6193 H 0 0 0 0 0 0 4.8351 -1.7907 10.6129 H 0 0 0 0 0 0 4.3532 -3.4592 10.8116 H 0 0 0 0 0 0 6.8240 -4.0550 11.1424 H 0 0 0 0 0 0 7.1848 -2.3423 11.1333 H 0 0 0 0 0 0 6.9645 -4.7244 13.1656 H 0 0 0 0 0 0 6.4947 -5.2232 15.3075 H 0 0 0 0 0 0 6.8491 -3.5458 15.6264 H 0 0 0 0 0 0 1.7706 -5.6307 17.9561 H 0 0 0 0 0 0 -0.2816 -4.2133 17.9688 H 0 0 0 0 0 0 -0.3955 -2.1195 16.6725 H 0 0 0 0 0 0 1.5460 -1.3430 15.3018 H 0 0 0 0 0 0 3.9691 -2.9352 15.2416 N 0 3 0 0 0 0 4.2801 -2.2192 14.5744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 62 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01491246 > -24.7551 > 0.0001277 > 1 $$$$ ZINC01534345 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -6.2418 8.3382 -3.1559 C 0 0 0 0 0 0 -4.9219 7.8702 -2.5316 C 0 0 0 0 0 0 -4.2232 6.7919 -3.3731 C 0 0 0 0 0 0 -2.8989 6.3223 -2.7447 C 0 0 0 0 0 0 -2.2071 5.2864 -3.5967 C 0 0 0 0 0 0 -1.8436 3.7499 -5.2940 C 0 0 0 0 0 0 -2.4521 2.3267 -5.3396 C 0 0 0 0 0 0 -2.4319 1.8892 -6.8104 C 0 0 0 0 0 0 -1.3664 2.7594 -7.4724 C 0 0 0 0 0 0 -1.4877 4.1033 -6.7536 C 0 0 0 0 0 0 -0.6376 3.8468 -4.3557 C 0 0 0 0 0 0 0.4287 3.2489 -4.4694 O 0 0 0 0 0 0 -0.9691 4.8058 -3.3421 N 0 0 0 0 0 0 -0.1412 5.2200 -2.1862 C 0 0 0 0 0 0 0.9807 4.2893 -1.7565 C 0 0 0 0 0 0 2.3282 4.6993 -1.8412 C 0 0 0 0 0 0 3.3456 3.8945 -1.2927 C 0 0 0 0 0 0 3.0309 2.6772 -0.6527 C 0 0 0 0 0 0 1.6918 2.2317 -0.6573 C 0 0 0 0 0 0 0.6698 3.0364 -1.1892 C 0 0 0 0 0 0 4.0606 1.9356 0.0996 C 0 0 0 0 0 0 5.1362 1.3581 -0.6096 C 0 0 0 0 0 0 6.1336 0.6254 0.0587 C 0 0 0 0 0 0 6.0644 0.4596 1.4521 C 0 0 0 0 0 0 5.0034 1.0359 2.1741 C 0 0 0 0 0 0 4.0000 1.7889 1.5201 C 0 0 0 0 0 0 2.9048 2.3928 2.3294 C 0 0 0 0 0 0 1.8904 1.4827 3.2904 S 0 0 0 0 0 0 2.7841 3.7305 2.1618 N 0 0 0 0 0 0 1.5735 4.4410 2.3208 N 0 0 0 0 0 0 1.3906 5.5595 1.6222 C 0 0 0 0 0 0 0.3372 5.8698 1.0855 O 0 0 0 0 0 0 2.4694 6.3215 1.5323 N 0 0 0 0 0 0 -6.7138 9.1026 -2.5368 H 0 0 0 0 0 0 -6.0865 8.7703 -4.1452 H 0 0 0 0 0 0 -6.9516 7.5161 -3.2556 H 0 0 0 0 0 0 -5.1197 7.4897 -1.5279 H 0 0 0 0 0 0 -4.2635 8.7318 -2.4075 H 0 0 0 0 0 0 -4.0357 7.1892 -4.3717 H 0 0 0 0 0 0 -4.8996 5.9437 -3.4873 H 0 0 0 0 0 0 -3.0895 5.9040 -1.7544 H 0 0 0 0 0 0 -2.2343 7.1773 -2.6064 H 0 0 0 0 0 0 -1.8568 1.6230 -4.7529 H 0 0 0 0 0 0 -3.4652 2.2824 -4.9373 H 0 0 0 0 0 0 -3.4019 2.0873 -7.2701 H 0 0 0 0 0 0 -2.2301 0.8230 -6.9285 H 0 0 0 0 0 0 -1.5029 2.8429 -8.5520 H 0 0 0 0 0 0 -0.3776 2.3293 -7.2990 H 0 0 0 0 0 0 -2.2691 4.7094 -7.2147 H 0 0 0 0 0 0 -0.5542 4.6628 -6.8449 H 0 0 0 0 0 0 -0.7884 5.3443 -1.3182 H 0 0 0 0 0 0 0.2696 6.2075 -2.3972 H 0 0 0 0 0 0 2.5911 5.6522 -2.2779 H 0 0 0 0 0 0 4.3696 4.2407 -1.3139 H 0 0 0 0 0 0 1.4380 1.2952 -0.1785 H 0 0 0 0 0 0 -0.3537 2.7003 -1.1077 H 0 0 0 0 0 0 5.1908 1.4654 -1.6837 H 0 0 0 0 0 0 6.9464 0.1812 -0.4987 H 0 0 0 0 0 0 6.8231 -0.1119 1.9685 H 0 0 0 0 0 0 4.9627 0.8986 3.2463 H 0 0 0 0 0 0 3.3575 4.1962 1.4711 H 0 0 0 0 0 0 0.8167 3.7910 2.4996 H 0 0 0 0 0 0 3.2479 6.1489 2.1468 H 0 0 0 0 0 0 2.3633 7.2071 1.0655 H 0 0 0 0 0 0 -2.7528 4.7264 -4.6936 N 0 3 0 0 0 0 -3.6717 4.9261 -5.0698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 13 1 0 0 0 5 65 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC01534345 > 15.1735 > 8.5098e-05 > 1 $$$$ ZINC01534350 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.1570 3.8928 0.4440 C 0 0 0 0 0 0 -3.0844 2.8262 0.6937 C 0 0 0 0 0 0 -2.9083 1.8783 -0.5015 C 0 0 0 0 0 0 -1.8175 0.8217 -0.2547 C 0 0 0 0 0 0 -1.6870 -0.1307 -1.4148 C 0 0 0 0 0 0 -1.7612 -0.9177 -3.5926 C 0 0 0 0 0 0 -3.0228 -1.4625 -4.3042 C 0 0 0 0 0 0 -2.7358 -1.4076 -5.8118 C 0 0 0 0 0 0 -1.2162 -1.3137 -5.9342 C 0 0 0 0 0 0 -0.8008 -0.4842 -4.7192 C 0 0 0 0 0 0 -1.1179 -1.9339 -2.6449 C 0 0 0 0 0 0 -0.6299 -3.0252 -2.9307 O 0 0 0 0 0 0 -1.1272 -1.3580 -1.3425 N 0 0 0 0 0 0 -0.4540 -1.9509 -0.1698 C 0 0 0 0 0 0 0.6980 -1.0698 0.2786 C 0 0 0 0 0 0 1.7042 -0.7012 -0.6405 C 0 0 0 0 0 0 2.6361 0.2954 -0.2999 C 0 0 0 0 0 0 2.5789 0.9290 0.9578 C 0 0 0 0 0 0 1.6463 0.4748 1.9123 C 0 0 0 0 0 0 0.7087 -0.5205 1.5782 C 0 0 0 0 0 0 3.4062 2.1171 1.2208 C 0 0 0 0 0 0 4.6648 1.9672 1.8401 C 0 0 0 0 0 0 5.4942 3.0822 2.0634 C 0 0 0 0 0 0 5.0723 4.3638 1.6664 C 0 0 0 0 0 0 3.8182 4.5298 1.0492 C 0 0 0 0 0 0 2.9773 3.4161 0.8262 C 0 0 0 0 0 0 1.6359 3.6199 0.1796 C 0 0 0 0 0 0 0.5916 3.2212 0.6955 O 0 0 0 0 0 0 1.6565 4.1810 -1.0349 N 0 0 0 0 0 0 0.5076 4.0569 -1.8554 N 0 0 0 0 0 0 0.4072 3.0764 -2.7566 C 0 0 0 0 0 0 -0.6572 2.5788 -3.0995 O 0 0 0 0 0 0 1.5554 2.6485 -3.2564 N 0 0 0 0 0 0 -3.9078 4.5161 -0.4155 H 0 0 0 0 0 0 -5.1330 3.4422 0.2604 H 0 0 0 0 0 0 -4.2575 4.5512 1.3080 H 0 0 0 0 0 0 -3.3484 2.2562 1.5858 H 0 0 0 0 0 0 -2.1370 3.3196 0.9175 H 0 0 0 0 0 0 -2.6622 2.4720 -1.3815 H 0 0 0 0 0 0 -3.8560 1.3814 -0.7125 H 0 0 0 0 0 0 -2.0487 0.2651 0.6542 H 0 0 0 0 0 0 -0.8571 1.3099 -0.0944 H 0 0 0 0 0 0 -3.2232 -2.4971 -4.0173 H 0 0 0 0 0 0 -3.9221 -0.8945 -4.0611 H 0 0 0 0 0 0 -3.1907 -0.5124 -6.2401 H 0 0 0 0 0 0 -3.1441 -2.2655 -6.3489 H 0 0 0 0 0 0 -0.8986 -0.8686 -6.8786 H 0 0 0 0 0 0 -0.7774 -2.3119 -5.8765 H 0 0 0 0 0 0 -0.9078 0.5799 -4.9354 H 0 0 0 0 0 0 0.2497 -0.6597 -4.4800 H 0 0 0 0 0 0 -0.0688 -2.9466 -0.3973 H 0 0 0 0 0 0 -1.1804 -2.0754 0.6336 H 0 0 0 0 0 0 1.7414 -1.1349 -1.6296 H 0 0 0 0 0 0 3.3666 0.6195 -1.0274 H 0 0 0 0 0 0 1.6030 0.9506 2.8825 H 0 0 0 0 0 0 -0.0380 -0.7993 2.3086 H 0 0 0 0 0 0 5.0006 0.9856 2.1435 H 0 0 0 0 0 0 6.4551 2.9536 2.5417 H 0 0 0 0 0 0 5.7082 5.2198 1.8453 H 0 0 0 0 0 0 3.4972 5.5231 0.7681 H 0 0 0 0 0 0 2.4738 4.5216 -1.5159 H 0 0 0 0 0 0 -0.3118 4.3804 -1.3566 H 0 0 0 0 0 0 2.4232 3.0791 -2.9947 H 0 0 0 0 0 0 1.5252 1.9701 -3.9984 H 0 0 0 0 0 0 -2.0625 0.1755 -2.6698 N 0 3 0 0 0 0 -2.1636 1.1384 -2.9906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 13 1 0 0 0 5 65 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC01534350 > -4.37224 > 0.000154889 > 1 $$$$ ZINC01534671 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 2.4818 5.9567 3.0661 C 0 0 0 0 0 0 2.3600 4.4233 2.8987 C 0 0 0 0 0 0 1.2337 3.9555 3.8510 C 0 0 0 0 0 0 1.6381 2.6499 1.2118 C 0 0 0 0 0 0 0.6216 2.5906 0.0481 C 0 0 0 0 0 0 -0.7093 2.9687 0.5331 N 0 0 1 0 0 0 -1.2556 4.5893 0.6051 S 0 0 0 0 0 0 -2.2445 4.6315 1.6856 O 0 0 0 0 0 0 -0.0364 5.4089 0.6654 O 0 0 0 0 0 0 -2.0837 4.8370 -0.9685 C 0 0 0 0 0 0 -1.3387 5.1877 -2.1112 C 0 0 0 0 0 0 -2.0023 5.4083 -3.3362 C 0 0 0 0 0 0 -3.4124 5.2976 -3.4178 C 0 0 0 0 0 0 -4.1435 4.9231 -2.2698 C 0 0 0 0 0 0 -3.4832 4.6972 -1.0449 C 0 0 0 0 0 0 -4.0937 5.5147 -4.5935 O 0 0 0 0 0 0 -4.0370 6.7206 -5.2184 C 0 0 0 0 0 0 -3.3710 7.6753 -4.8160 O 0 0 0 0 0 0 -4.8767 6.7821 -6.4557 C 0 0 0 0 0 0 -5.6769 5.6931 -6.8829 C 0 0 0 0 0 0 -6.4558 5.7906 -8.0545 C 0 0 0 0 0 0 -6.4430 6.9848 -8.8065 C 0 0 0 0 0 0 -5.6404 8.0692 -8.4040 C 0 0 0 0 0 0 -4.8693 7.9667 -7.2297 C 0 0 0 0 0 0 -7.2109 7.1027 -10.0230 N 0 0 0 0 0 0 -8.5263 6.8158 -10.1031 C 0 0 0 0 0 0 -9.2616 6.5149 -9.0286 N 0 0 0 0 0 0 3.2852 4.4836 0.5564 C 0 0 0 0 0 0 3.9989 3.3786 -0.2548 C 0 0 0 0 0 0 2.8326 5.6146 -0.3826 C 0 0 0 0 0 0 1.5836 6.4698 2.7182 H 0 0 0 0 0 0 2.6127 6.2256 4.1157 H 0 0 0 0 0 0 3.3331 6.3930 2.5455 H 0 0 0 0 0 0 3.2902 3.9667 3.2429 H 0 0 0 0 0 0 0.2420 4.2003 3.4658 H 0 0 0 0 0 0 1.2721 2.8876 4.0651 H 0 0 0 0 0 0 1.3197 4.4372 4.8265 H 0 0 0 0 0 0 1.1272 2.2284 2.0718 H 0 0 0 0 0 0 2.4473 1.9385 1.0589 H 0 0 0 0 0 0 0.5626 1.5648 -0.3201 H 0 0 0 0 0 0 0.9094 3.2083 -0.8032 H 0 0 0 0 0 0 -1.4604 2.2778 0.4705 H 0 0 0 0 0 0 -0.2680 5.3053 -2.0429 H 0 0 0 0 0 0 -1.4300 5.6887 -4.2095 H 0 0 0 0 0 0 -5.2187 4.8254 -2.3222 H 0 0 0 0 0 0 -4.0480 4.4348 -0.1611 H 0 0 0 0 0 0 -5.6943 4.7685 -6.3221 H 0 0 0 0 0 0 -7.0358 4.9355 -8.3739 H 0 0 0 0 0 0 -5.6074 8.9871 -8.9750 H 0 0 0 0 0 0 -4.2611 8.8087 -6.9243 H 0 0 0 0 0 0 -6.8244 7.6636 -10.7700 H 0 0 0 0 0 0 -10.1197 6.6739 -11.4042 H 0 0 0 0 0 0 -8.8350 6.5416 -8.1100 H 0 0 0 0 0 0 -10.2476 6.2960 -9.0702 H 0 0 0 0 0 0 4.0800 4.8972 1.1777 H 0 0 0 0 0 0 3.3423 2.8810 -0.9686 H 0 0 0 0 0 0 4.8184 3.8054 -0.8360 H 0 0 0 0 0 0 4.4534 2.6254 0.3906 H 0 0 0 0 0 0 2.4148 6.4581 0.1689 H 0 0 0 0 0 0 3.6730 6.0039 -0.9597 H 0 0 0 0 0 0 2.0805 5.2796 -1.0963 H 0 0 0 0 0 0 2.1550 4.0389 1.4558 N 0 3 0 0 0 0 1.3577 4.6220 1.1908 H 0 0 0 0 0 0 -9.1294 6.8474 -11.2929 N 0 3 0 0 0 0 -8.6103 7.0035 -12.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 62 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 62 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 64 2 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 55 1 0 0 0 28 62 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 52 64 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC01534671 > 53.6773 > 8.70811e-05 > 1 > 6_S_7_5_42 $$$$ ZINC01535955 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.1748 2.1379 10.9518 C 0 0 0 0 0 0 1.7451 2.4189 12.2643 C 0 0 0 0 0 0 2.6305 2.9237 13.2337 C 0 0 0 0 0 0 3.9899 3.1452 12.8461 C 0 0 0 0 0 0 4.4200 2.8640 11.5310 C 0 0 0 0 0 0 3.5172 2.3579 10.5706 C 0 0 0 0 0 0 3.9866 2.0689 9.1947 C 0 0 0 0 0 0 3.2580 1.6165 8.2598 N 0 0 0 0 0 0 4.0102 1.4569 7.0878 O 0 0 0 0 0 0 3.1647 0.9082 6.0876 C 0 0 0 0 0 0 3.9449 0.7124 4.7741 C 0 0 0 0 0 0 5.1039 1.1125 4.6873 O 0 0 0 0 0 0 3.3428 0.1011 3.7232 N 0 0 0 0 0 0 4.0667 -0.1711 2.4747 C 0 0 0 0 0 0 3.5364 0.7358 1.3525 C 0 0 0 0 0 0 1.3229 0.7487 2.4731 C 0 0 0 0 0 0 1.9016 -0.1399 3.5948 C 0 0 0 0 0 0 1.5012 1.4546 0.1113 C 0 0 0 0 0 0 1.8449 0.9548 -1.3097 C 0 0 0 0 0 0 1.2945 -0.4646 -1.5831 C 0 0 0 0 0 0 1.6247 -0.9347 -3.0092 C 0 0 0 0 0 0 1.1020 0.0566 -4.0588 C 0 0 0 0 0 0 1.6399 1.4709 -3.7986 C 0 0 0 0 0 0 1.3091 1.9377 -2.3720 C 0 0 0 0 0 0 4.9089 3.6517 13.7946 C 0 0 0 0 0 0 4.3880 3.8996 15.0705 C 0 0 0 0 0 0 3.0604 3.6587 15.3648 C 0 0 0 0 0 0 2.1697 3.1787 14.4821 N 0 0 0 0 0 0 2.9098 4.0171 16.7042 N 0 0 0 0 0 0 2.0424 3.9517 17.2088 H 0 0 0 0 0 0 4.0708 4.4541 17.2127 C 0 0 0 0 0 0 4.2636 4.8406 18.3572 O 0 0 0 0 0 0 4.9861 4.3909 16.2344 N 0 0 0 0 0 0 5.9532 4.6582 16.3328 H 0 0 0 0 0 0 1.4636 1.7499 10.2362 H 0 0 0 0 0 0 0.7172 2.2471 12.5461 H 0 0 0 0 0 0 5.4511 3.0377 11.2577 H 0 0 0 0 0 0 5.0453 2.2724 9.0059 H 0 0 0 0 0 0 2.3259 1.5835 5.9129 H 0 0 0 0 0 0 2.7757 -0.0552 6.4223 H 0 0 0 0 0 0 3.9335 -1.2220 2.2127 H 0 0 0 0 0 0 5.1474 -0.0413 2.5716 H 0 0 0 0 0 0 4.0547 0.4859 0.4266 H 0 0 0 0 0 0 3.7857 1.7750 1.5784 H 0 0 0 0 0 0 1.3593 1.7949 2.7850 H 0 0 0 0 0 0 0.2690 0.5043 2.3267 H 0 0 0 0 0 0 1.7461 -1.1948 3.3611 H 0 0 0 0 0 0 1.3466 0.0313 4.5173 H 0 0 0 0 0 0 1.8470 2.4814 0.2482 H 0 0 0 0 0 0 0.4136 1.4911 0.2024 H 0 0 0 0 0 0 2.9282 0.9302 -1.4325 H 0 0 0 0 0 0 1.7045 -1.1897 -0.8803 H 0 0 0 0 0 0 0.2111 -0.4786 -1.4483 H 0 0 0 0 0 0 1.1922 -1.9204 -3.1891 H 0 0 0 0 0 0 2.7036 -1.0506 -3.1241 H 0 0 0 0 0 0 0.0109 0.0688 -4.0462 H 0 0 0 0 0 0 1.3903 -0.2724 -5.0586 H 0 0 0 0 0 0 1.2172 2.1657 -4.5262 H 0 0 0 0 0 0 2.7197 1.4876 -3.9553 H 0 0 0 0 0 0 0.2273 2.0462 -2.2748 H 0 0 0 0 0 0 1.7305 2.9324 -2.2170 H 0 0 0 0 0 0 5.9454 3.8369 13.5556 H 0 0 0 0 0 0 2.0619 0.5945 1.1880 N 0 3 0 0 0 0 1.9000 -0.3571 0.8882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 63 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 63 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 63 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 62 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC01535955 > 68.6327 > 8.96321e-05 > 1 $$$$ ZINC01536002 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.4575 -5.6919 2.0726 C 0 0 0 0 0 0 7.1126 -5.3233 0.3011 C 0 0 0 0 0 0 4.8785 -4.3223 0.0808 C 0 0 0 0 0 0 3.7625 -3.4659 0.7132 C 0 0 0 0 0 0 2.6215 -2.9607 -0.6173 S 0 0 0 0 0 0 1.9381 -4.1713 -1.0883 O 0 0 0 0 0 0 3.3673 -2.1027 -1.5447 O 0 0 0 0 0 0 1.4373 -1.9830 0.2062 N 0 0 0 0 0 0 0.2718 -2.7127 0.7028 C 0 0 0 0 0 0 1.4214 -0.6237 0.2191 C 0 0 0 0 0 0 0.2060 0.0971 0.1108 C 0 0 0 0 0 0 0.1929 1.5044 0.1455 C 0 0 0 0 0 0 1.3961 2.2216 0.2888 C 0 0 0 0 0 0 2.6113 1.5187 0.3974 C 0 0 0 0 0 0 2.6218 0.1111 0.3630 C 0 0 0 0 0 0 1.3829 3.7378 0.3240 C 0 0 0 0 0 0 1.2210 4.2744 1.7522 C 0 0 0 0 0 0 1.2244 5.7273 1.7942 N 0 0 0 0 0 0 1.1132 6.5012 2.9132 C 0 0 0 0 0 0 1.0008 5.8880 4.1416 N 0 0 0 0 0 0 0.8976 6.6488 5.1824 C 0 0 0 0 0 0 0.8993 7.9957 5.0837 N 0 0 0 0 0 0 1.0165 8.5763 3.8210 C 0 0 0 0 0 0 1.1254 7.8105 2.7267 N 0 0 0 0 0 0 0.9970 9.8999 3.9573 N 0 0 0 0 0 0 0.8651 10.0407 5.3075 C 0 0 0 0 0 0 0.7999 8.9441 6.0529 N 0 0 0 0 0 0 0.7989 11.3725 5.9049 C 0 0 0 0 0 0 0.8421 12.6258 5.3582 C 0 0 0 0 0 0 0.7322 13.5462 6.4384 C 0 0 0 0 0 0 0.6299 12.7856 7.5687 C 0 0 0 0 0 0 0.6690 11.4594 7.2618 O 0 0 0 0 0 0 0.7862 6.0777 6.3884 N 0 0 0 0 0 0 5.0356 -6.5977 1.6328 H 0 0 0 0 0 0 6.2699 -5.9908 2.7375 H 0 0 0 0 0 0 4.6914 -5.2300 2.6959 H 0 0 0 0 0 0 7.5205 -4.6021 -0.4096 H 0 0 0 0 0 0 7.9155 -5.5844 0.9928 H 0 0 0 0 0 0 6.8403 -6.2234 -0.2536 H 0 0 0 0 0 0 4.4379 -5.1943 -0.4083 H 0 0 0 0 0 0 5.3369 -3.7360 -0.7190 H 0 0 0 0 0 0 4.1269 -2.5471 1.1692 H 0 0 0 0 0 0 3.1515 -4.0040 1.4358 H 0 0 0 0 0 0 -0.4612 -2.8364 -0.0959 H 0 0 0 0 0 0 0.5466 -3.7083 1.0509 H 0 0 0 0 0 0 -0.2059 -2.2010 1.5396 H 0 0 0 0 0 0 -0.7370 -0.4130 -0.0174 H 0 0 0 0 0 0 -0.7467 2.0312 0.0562 H 0 0 0 0 0 0 3.5409 2.0595 0.5028 H 0 0 0 0 0 0 3.5730 -0.3883 0.4403 H 0 0 0 0 0 0 2.3084 4.1105 -0.1176 H 0 0 0 0 0 0 0.5719 4.0999 -0.3100 H 0 0 0 0 0 0 0.2882 3.9125 2.1874 H 0 0 0 0 0 0 2.0277 3.9045 2.3867 H 0 0 0 0 0 0 1.2872 6.2421 0.9284 H 0 0 0 0 0 0 0.9407 12.8379 4.3036 H 0 0 0 0 0 0 0.7281 14.6258 6.3943 H 0 0 0 0 0 0 0.5274 13.0123 8.6205 H 0 0 0 0 0 0 0.7099 5.0817 6.5039 H 0 0 0 0 0 0 0.6603 6.6801 7.1916 H 0 0 0 0 0 0 5.9448 -4.7607 1.0242 N 0 3 0 0 0 0 6.2973 -3.9371 1.4951 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 61 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 61 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 61 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC01536002 > -88.4821 > 6.96493e-05 > 1 $$$$ ZINC01539714 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.5203 9.8325 2.5397 C 0 0 0 0 0 0 -2.6504 8.3296 2.2506 C 0 0 0 0 0 0 -1.5016 7.7505 1.3863 C 0 0 2 0 0 0 -0.5643 8.0265 1.8735 H 0 0 0 0 0 0 -1.4714 8.3852 -0.0181 C 0 0 0 0 0 0 -1.5013 6.1997 1.2863 C 0 0 1 0 0 0 -0.7169 5.9125 0.5835 H 0 0 0 0 0 0 -1.1829 5.5020 2.6127 C 0 0 0 0 0 0 -2.0828 5.3045 3.4297 O 0 0 0 0 0 0 0.0702 5.0822 2.7910 N 0 0 0 0 0 0 0.5514 4.3029 3.9252 C 0 0 1 0 0 0 -0.2312 3.5814 4.1712 H 0 0 0 0 0 0 1.8101 3.4881 3.5430 C 0 0 0 0 0 0 1.7794 2.9523 2.1385 C 0 0 0 0 0 0 1.1843 1.7895 1.7201 C 0 0 0 0 0 0 1.3535 1.6643 0.3509 N 0 0 0 0 0 0 0.9671 0.9016 -0.1851 H 0 0 0 0 0 0 2.0518 2.7390 -0.1562 C 0 0 0 0 0 0 2.3273 3.5763 0.9636 C 0 0 0 0 0 0 3.0248 4.7817 0.7161 C 0 0 0 0 0 0 3.4328 5.1336 -0.5874 C 0 0 0 0 0 0 3.1552 4.2816 -1.6740 C 0 0 0 0 0 0 2.4599 3.0769 -1.4585 C 0 0 0 0 0 0 0.7678 5.2236 5.1415 C 0 0 0 0 0 0 1.7301 6.2205 4.8385 O 0 0 0 0 0 0 -2.7781 5.7218 0.7639 N 0 0 1 0 0 0 -2.7422 4.3637 -0.2759 S 0 0 0 0 0 0 -4.1363 3.9642 -0.5102 O 0 0 0 0 0 0 -1.7857 3.4064 0.2992 O 0 0 0 0 0 0 -2.0443 5.0428 -1.7966 C 0 0 0 0 0 0 -0.7776 4.5604 -2.1870 C 0 0 0 0 0 0 -0.1469 5.0602 -3.3400 C 0 0 0 0 0 0 -0.7820 6.0499 -4.1101 C 0 0 0 0 0 0 -2.0466 6.5444 -3.7298 C 0 0 0 0 0 0 -2.6952 6.0467 -2.5659 C 0 0 0 0 0 0 -3.9607 6.5795 -2.2176 C 0 0 0 0 0 0 -4.5651 7.5777 -3.0050 C 0 0 0 0 0 0 -3.9153 8.0596 -4.1547 C 0 0 0 0 0 0 -2.6579 7.5433 -4.5159 C 0 0 0 0 0 0 -1.5630 10.0649 3.0068 H 0 0 0 0 0 0 -2.6088 10.4290 1.6320 H 0 0 0 0 0 0 -3.3070 10.1614 3.2192 H 0 0 0 0 0 0 -3.6109 8.1366 1.7709 H 0 0 0 0 0 0 -2.6898 7.8153 3.2105 H 0 0 0 0 0 0 -1.2651 9.4538 0.0266 H 0 0 0 0 0 0 -0.6976 7.9383 -0.6429 H 0 0 0 0 0 0 -2.4244 8.2551 -0.5301 H 0 0 0 0 0 0 0.7422 5.2489 2.0593 H 0 0 0 0 0 0 2.6959 4.1142 3.6552 H 0 0 0 0 0 0 1.9460 2.6758 4.2574 H 0 0 0 0 0 0 0.6367 1.0489 2.2875 H 0 0 0 0 0 0 3.2525 5.4357 1.5454 H 0 0 0 0 0 0 3.9705 6.0574 -0.7520 H 0 0 0 0 0 0 3.4785 4.5523 -2.6696 H 0 0 0 0 0 0 2.2423 2.4186 -2.2856 H 0 0 0 0 0 0 -0.1699 5.7013 5.4311 H 0 0 0 0 0 0 1.1037 4.6428 6.0016 H 0 0 0 0 0 0 1.7624 6.8343 5.5570 H 0 0 0 0 0 0 -3.3521 5.4816 1.5745 H 0 0 0 0 0 0 -0.2841 3.8063 -1.5924 H 0 0 0 0 0 0 0.8251 4.6866 -3.6280 H 0 0 0 0 0 0 -0.2909 6.4309 -4.9942 H 0 0 0 0 0 0 -4.4902 6.2426 -1.3396 H 0 0 0 0 0 0 -5.5306 7.9727 -2.7232 H 0 0 0 0 0 0 -4.3809 8.8250 -4.7588 H 0 0 0 0 0 0 -2.1651 7.9205 -5.4003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC01539714 > 3_S_6_2_5_4 > 6_S_26_8_3_7 > 11_S_10_24_13_12 > -30.154 > 6.38747e-05 > 1 > 3_S_6_2_5_4 > 6_S_26_8_3_7 > 11_S_10_24_13_12 > 26_S_27_6_59 $$$$ ZINC01539778 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.3145 -1.9567 -8.3923 C 0 0 0 0 0 0 0.9087 -1.4099 -8.0878 C 0 0 1 0 0 0 0.5629 -1.7969 -7.1276 H 0 0 0 0 0 0 0.9099 0.1196 -8.0306 C 0 0 0 0 0 0 0.3099 0.7301 -8.9117 O 0 0 0 0 0 0 1.5570 0.7259 -7.0294 N 0 0 0 0 0 0 1.6323 2.1769 -6.8908 C 0 0 0 0 0 0 2.4895 2.5724 -5.6801 C 0 0 0 0 0 0 2.6197 4.0963 -5.5352 C 0 0 0 0 0 0 3.4448 4.4525 -4.3971 N 0 0 0 0 0 0 2.9566 4.7363 -3.1278 C 0 0 0 0 0 0 4.0098 5.0367 -2.3070 C 0 0 0 0 0 0 5.2185 4.9419 -3.0709 C 0 0 0 0 0 0 4.8337 4.5674 -4.3948 C 0 0 0 0 0 0 5.7865 4.3737 -5.4135 C 0 0 0 0 0 0 7.1536 4.5517 -5.1326 C 0 0 0 0 0 0 7.5577 4.9197 -3.8359 C 0 0 0 0 0 0 6.6007 5.1119 -2.8188 C 0 0 0 0 0 0 3.9034 5.3746 -0.8735 C 0 0 0 0 0 0 3.0537 4.8333 0.0215 C 0 0 0 0 0 0 3.2372 5.5364 1.2752 C 0 0 0 0 0 0 2.6945 5.3444 2.3587 O 0 0 0 0 0 0 4.1345 6.4832 1.0322 N 0 0 0 0 0 0 4.5780 6.4774 -0.2184 C 0 0 0 0 0 0 5.4013 7.2640 -0.6753 O 0 0 0 0 0 0 2.2080 3.6390 -0.1730 C 0 0 0 0 0 0 2.5820 2.5053 -0.8432 C 0 0 0 0 0 0 1.5166 1.6131 -0.8392 N 0 0 0 0 0 0 0.4413 2.1790 -0.1598 C 0 0 0 0 0 0 0.8580 3.4732 0.2779 C 0 0 0 0 0 0 -0.0817 4.2511 0.9953 C 0 0 0 0 0 0 -1.3769 3.7646 1.2659 C 0 0 0 0 0 0 -1.7630 2.4851 0.8248 C 0 0 0 0 0 0 -0.8505 1.6887 0.1086 C 0 0 0 0 0 0 1.5312 0.2959 -1.4412 C 0 0 0 0 0 0 2.7086 -1.5684 -9.3336 H 0 0 0 0 0 0 3.0248 -1.6805 -7.6108 H 0 0 0 0 0 0 2.3203 -3.0459 -8.4523 H 0 0 0 0 0 0 2.0465 0.1771 -6.3369 H 0 0 0 0 0 0 0.6256 2.5874 -6.7870 H 0 0 0 0 0 0 2.0550 2.6074 -7.8014 H 0 0 0 0 0 0 3.4864 2.1388 -5.7755 H 0 0 0 0 0 0 2.0563 2.1621 -4.7663 H 0 0 0 0 0 0 1.6380 4.5567 -5.4133 H 0 0 0 0 0 0 3.0580 4.5355 -6.4327 H 0 0 0 0 0 0 1.8981 4.7047 -2.9068 H 0 0 0 0 0 0 5.4735 4.1003 -6.4084 H 0 0 0 0 0 0 7.8938 4.4158 -5.9093 H 0 0 0 0 0 0 8.6074 5.0680 -3.6200 H 0 0 0 0 0 0 6.9283 5.4118 -1.8341 H 0 0 0 0 0 0 4.4462 7.1399 1.7261 H 0 0 0 0 0 0 3.5239 2.2657 -1.3175 H 0 0 0 0 0 0 0.2037 5.2277 1.3583 H 0 0 0 0 0 0 -2.0731 4.3740 1.8265 H 0 0 0 0 0 0 -2.7553 2.1155 1.0449 H 0 0 0 0 0 0 -1.1378 0.7038 -0.2236 H 0 0 0 0 0 0 0.7277 0.2188 -2.1737 H 0 0 0 0 0 0 2.4858 0.1117 -1.9346 H 0 0 0 0 0 0 1.3818 -0.4585 -0.6676 H 0 0 0 0 0 0 0.2094 -1.3217 -9.9730 H 0 0 0 0 0 0 -0.0745 -2.8148 -9.2771 H 0 0 0 0 0 0 -0.0514 -1.8184 -9.1304 N 0 3 0 0 0 0 -0.9606 -1.4617 -8.8709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 62 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01539778 > 2_S_62_4_1_3 > -9.23148 > 6.70848e-05 > 1 > 2_S_62_4_1_3 $$$$ ZINC01539779 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.5070 0.3101 -1.3946 C 0 0 0 0 0 0 1.5052 1.6324 -0.8037 N 0 0 0 0 0 0 2.5765 2.5173 -0.8216 C 0 0 0 0 0 0 2.2146 3.6585 -0.1576 C 0 0 0 0 0 0 0.8672 3.5047 0.3048 C 0 0 0 0 0 0 0.4384 2.2106 -0.1211 C 0 0 0 0 0 0 -0.8547 1.7309 0.1602 C 0 0 0 0 0 0 -1.7565 2.5385 0.8774 C 0 0 0 0 0 0 -1.3585 3.8184 1.3067 C 0 0 0 0 0 0 -0.0620 4.2942 1.0234 C 0 0 0 0 0 0 3.0700 4.8477 0.0245 C 0 0 0 0 0 0 3.9176 5.3781 -0.8789 C 0 0 0 0 0 0 4.6091 6.4755 -0.2325 C 0 0 0 0 0 0 5.4370 7.2521 -0.6984 O 0 0 0 0 0 0 4.1760 6.4892 1.0216 N 0 0 0 0 0 0 3.2713 5.5522 1.2747 C 0 0 0 0 0 0 2.7361 5.3682 2.3633 O 0 0 0 0 0 0 4.0117 5.0322 -2.3114 C 0 0 0 0 0 0 2.9505 4.7357 -3.1233 C 0 0 0 0 0 0 3.4275 4.4431 -4.3949 N 0 0 0 0 0 0 4.8172 4.5470 -4.4026 C 0 0 0 0 0 0 5.2145 4.9225 -3.0827 C 0 0 0 0 0 0 6.5998 5.0817 -2.8410 C 0 0 0 0 0 0 7.5479 4.8776 -3.8639 C 0 0 0 0 0 0 7.1317 4.5090 -5.1565 C 0 0 0 0 0 0 5.7612 4.3417 -5.4274 C 0 0 0 0 0 0 2.5920 4.0893 -5.5261 C 0 0 0 0 0 0 2.4579 2.5658 -5.6712 C 0 0 0 0 0 0 1.5919 2.1727 -6.8764 C 0 0 0 0 0 0 1.5131 0.7215 -7.0157 N 0 0 0 0 0 0 0.8586 0.1198 -8.0166 C 0 0 0 0 0 0 0.2558 0.7366 -8.8922 O 0 0 0 0 0 0 0.8433 -1.4087 -8.0832 C 0 0 2 0 0 0 0.7144 -1.8386 -7.0883 H 0 0 0 0 0 0 2.1154 -1.9687 -8.7476 C 0 0 0 0 0 0 1.8237 -3.2976 -9.1620 O 0 0 0 0 0 0 0.6972 0.2316 -2.1200 H 0 0 0 0 0 0 2.4566 0.1158 -1.8938 H 0 0 0 0 0 0 1.3592 -0.4368 -0.6134 H 0 0 0 0 0 0 3.5139 2.2677 -1.2997 H 0 0 0 0 0 0 -1.1511 0.7456 -0.1626 H 0 0 0 0 0 0 -2.7496 2.1772 1.1075 H 0 0 0 0 0 0 -2.0465 4.4364 1.8681 H 0 0 0 0 0 0 0.2327 5.2712 1.3774 H 0 0 0 0 0 0 4.5001 7.1446 1.7113 H 0 0 0 0 0 0 1.8934 4.7138 -2.8946 H 0 0 0 0 0 0 6.9369 5.3827 -1.8597 H 0 0 0 0 0 0 8.6003 5.0181 -3.6559 H 0 0 0 0 0 0 7.8655 4.3648 -5.9379 H 0 0 0 0 0 0 5.4390 4.0686 -6.4193 H 0 0 0 0 0 0 1.6122 4.5515 -5.3955 H 0 0 0 0 0 0 3.0236 4.5288 -6.4268 H 0 0 0 0 0 0 3.4534 2.1306 -5.7734 H 0 0 0 0 0 0 2.0301 2.1561 -4.7546 H 0 0 0 0 0 0 0.5866 2.5849 -6.7650 H 0 0 0 0 0 0 2.0086 2.6041 -7.7894 H 0 0 0 0 0 0 1.9887 0.1746 -6.3117 H 0 0 0 0 0 0 2.4172 -1.3776 -9.6162 H 0 0 0 0 0 0 2.9537 -1.9650 -8.0475 H 0 0 0 0 0 0 2.6271 -3.7225 -9.4532 H 0 0 0 0 0 0 -1.1516 -1.8366 -8.3949 H 0 0 0 0 0 0 -0.3593 -1.0953 -9.6433 H 0 0 0 0 0 0 -0.2958 -1.8047 -8.9224 N 0 3 0 0 0 0 -0.0291 -2.7055 -9.3078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 63 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 61 63 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC01539779 > 33_S_63_31_35_34 > -9.69738 > 7.9857e-05 > 1 > 33_S_63_31_35_34 $$$$ ZINC01545941 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.0033 5.7374 -1.6671 C 0 0 0 0 0 0 6.4406 4.8559 -0.6414 N 0 0 0 0 0 0 6.7800 5.2284 0.7360 C 0 0 0 0 0 0 5.5757 3.8718 -0.9928 C 0 0 0 0 0 0 5.0711 3.8221 -2.1157 O 0 0 0 0 0 0 5.1662 2.8464 0.0326 C 0 0 0 0 0 0 6.1054 2.2320 0.8932 C 0 0 0 0 0 0 5.6819 1.2928 1.8529 C 0 0 0 0 0 0 4.3205 0.9494 1.9513 C 0 0 0 0 0 0 3.3762 1.5207 1.0758 C 0 0 0 0 0 0 3.8163 2.4402 0.0952 C 0 0 0 0 0 0 2.0623 1.1205 1.1810 O 0 0 0 0 0 0 1.0213 1.9949 0.9543 C 0 0 0 0 0 0 -0.1525 1.5415 0.3409 C 0 0 0 0 0 0 -1.1487 2.5006 0.1084 C 0 0 0 0 0 0 -0.9919 3.7874 0.4281 N 0 0 0 0 0 0 0.1514 4.0909 1.0272 C 0 0 0 0 0 0 1.1704 3.2892 1.3105 N 0 0 0 0 0 0 0.3293 5.3869 1.3243 O 0 0 0 0 0 0 0.9945 6.0820 0.3481 C 0 0 0 0 0 0 0.2615 6.8243 -0.6016 C 0 0 0 0 0 0 0.9314 7.5504 -1.6115 C 0 0 0 0 0 0 2.3444 7.5412 -1.6548 C 0 0 0 0 0 0 3.0760 6.8075 -0.6989 C 0 0 0 0 0 0 2.4058 6.0735 0.2972 C 0 0 0 0 0 0 3.1310 5.3551 1.1988 O 0 0 0 0 0 0 0.1652 8.3013 -2.6035 C 0 0 0 0 0 0 0.5234 9.5417 -2.9352 N 0 0 0 0 0 0 -2.2958 2.1392 -0.4850 N 0 0 0 0 0 0 -2.5898 0.7565 -0.8715 C 0 0 0 0 0 0 -1.4567 -0.2592 -0.6212 C 0 0 0 0 0 0 -1.5847 -1.4281 -0.9509 O 0 0 0 0 0 0 -0.3347 0.1876 -0.0411 N 0 0 0 0 0 0 7.3215 5.1660 -2.5415 H 0 0 0 0 0 0 6.2630 6.4669 -1.9952 H 0 0 0 0 0 0 7.8793 6.2771 -1.3050 H 0 0 0 0 0 0 7.6961 4.7304 1.0539 H 0 0 0 0 0 0 6.9403 6.3033 0.8259 H 0 0 0 0 0 0 5.9859 4.9777 1.4413 H 0 0 0 0 0 0 7.1556 2.4767 0.8244 H 0 0 0 0 0 0 6.4026 0.8328 2.5143 H 0 0 0 0 0 0 4.0032 0.2288 2.6916 H 0 0 0 0 0 0 3.1137 2.8679 -0.6049 H 0 0 0 0 0 0 -0.8183 6.8287 -0.5384 H 0 0 0 0 0 0 2.8803 8.0771 -2.4266 H 0 0 0 0 0 0 4.1564 6.7920 -0.7341 H 0 0 0 0 0 0 2.6310 4.6297 1.5729 H 0 0 0 0 0 0 -1.4724 8.2356 -3.8660 H 0 0 0 0 0 0 1.2929 9.9722 -2.4383 H 0 0 0 0 0 0 0.0432 10.0929 -3.6309 H 0 0 0 0 0 0 -3.0368 2.8184 -0.5429 H 0 0 0 0 0 0 -2.8420 0.7310 -1.9318 H 0 0 0 0 0 0 -3.4733 0.4187 -0.3291 H 0 0 0 0 0 0 0.4044 -0.4789 0.1289 H 0 0 0 0 0 0 -0.9010 7.7543 -3.1877 N 0 3 0 0 0 0 -1.1248 6.7886 -2.9819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 55 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 48 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01545941 > -115.275 > 9.9326e-05 > 1 $$$$ ZINC01546188 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.7606 -2.5531 6.7855 C 0 0 0 0 0 0 7.3950 -1.8639 5.7213 O 0 0 0 0 0 0 7.1405 -0.5613 5.5512 C 0 0 0 0 0 0 6.4253 0.1286 6.2792 O 0 0 0 0 0 0 7.8968 -0.0075 4.3385 C 0 0 2 0 0 0 7.7365 -0.7144 3.5222 H 0 0 0 0 0 0 9.4248 0.1195 4.5684 C 0 0 0 0 0 0 10.2303 0.3829 3.2828 C 0 0 0 0 0 0 11.7488 0.2473 3.4535 C 0 0 0 0 0 0 12.4827 0.5100 2.1273 C 0 0 0 0 0 0 14.3876 0.5419 1.3782 H 0 0 0 0 0 0 14.2928 1.0213 2.9499 H 0 0 0 0 0 0 7.2862 1.2583 3.9452 N 0 0 0 0 0 0 7.1501 1.7020 2.6912 C 0 0 0 0 0 0 7.7018 1.1517 1.7381 O 0 0 0 0 0 0 6.2929 2.9653 2.4903 C 0 0 1 0 0 0 5.5653 3.0594 3.2991 H 0 0 0 0 0 0 7.2027 4.2179 2.4446 C 0 0 0 0 0 0 7.1464 4.6423 1.0094 C 0 0 0 0 0 0 7.9085 5.6600 0.4106 C 0 0 0 0 0 0 7.7313 5.9020 -0.9663 C 0 0 0 0 0 0 6.8181 5.1243 -1.7120 C 0 0 0 0 0 0 6.0617 4.1060 -1.0915 C 0 0 0 0 0 0 6.2199 3.8837 0.2965 C 0 0 0 0 0 0 5.6095 2.9377 1.1762 N 0 0 0 0 0 0 4.5161 2.1449 1.0092 C 0 0 0 0 0 0 4.1391 1.3907 1.9145 O 0 0 0 0 0 0 3.6768 2.1437 -0.2855 C 0 0 2 0 0 0 4.3169 1.8765 -1.1237 H 0 0 0 0 0 0 2.9227 3.4836 -0.5232 C 0 0 0 0 0 0 1.4909 3.0501 -0.4645 C 0 0 0 0 0 0 0.3388 3.8520 -0.5345 C 0 0 0 0 0 0 -0.9178 3.2145 -0.4330 C 0 0 0 0 0 0 -0.9990 1.8110 -0.2621 C 0 0 0 0 0 0 0.1739 1.0256 -0.1931 C 0 0 0 0 0 0 1.4147 1.6745 -0.3049 C 0 0 0 0 0 0 2.6290 1.1152 -0.2507 N 0 0 0 0 0 0 7.0336 -2.1197 7.7486 H 0 0 0 0 0 0 5.6752 -2.5128 6.6824 H 0 0 0 0 0 0 7.0631 -3.6002 6.7850 H 0 0 0 0 0 0 9.6245 0.8983 5.3059 H 0 0 0 0 0 0 9.7818 -0.8110 5.0132 H 0 0 0 0 0 0 9.8907 -0.3070 2.5077 H 0 0 0 0 0 0 10.0035 1.3855 2.9186 H 0 0 0 0 0 0 12.0849 0.9470 4.2209 H 0 0 0 0 0 0 11.9769 -0.7555 3.8195 H 0 0 0 0 0 0 12.1291 -0.1820 1.3602 H 0 0 0 0 0 0 12.2585 1.5164 1.7677 H 0 0 0 0 0 0 6.7399 1.7013 4.6731 H 0 0 0 0 0 0 6.8033 5.0150 3.0722 H 0 0 0 0 0 0 8.2319 4.0247 2.7511 H 0 0 0 0 0 0 8.6108 6.2445 0.9870 H 0 0 0 0 0 0 8.2996 6.6802 -1.4556 H 0 0 0 0 0 0 6.6995 5.3083 -2.7704 H 0 0 0 0 0 0 5.4023 3.5303 -1.7155 H 0 0 0 0 0 0 3.1249 4.2406 0.2361 H 0 0 0 0 0 0 3.1333 3.9047 -1.5060 H 0 0 0 0 0 0 0.4102 4.9225 -0.6591 H 0 0 0 0 0 0 -1.8235 3.8020 -0.4839 H 0 0 0 0 0 0 -1.9657 1.3353 -0.1844 H 0 0 0 0 0 0 0.1140 -0.0450 -0.0649 H 0 0 0 0 0 0 2.7563 0.4930 0.5414 H 0 0 0 0 0 0 13.9433 0.3625 2.2684 N 0 3 0 0 0 0 14.1672 -0.5774 2.5638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 63 1 0 0 0 11 63 1 0 0 0 12 63 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC01546188 > 5_S_13_3_7_6 > 16_R_25_14_18_17 > 28_S_37_26_30_29 > 34.4952 > 7.9912e-05 > 1 > 5_S_13_3_7_6 > 16_R_25_14_18_17 > 28_S_37_26_30_29 $$$$ ZINC01548695 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.2520 4.4642 -0.2963 C 0 0 0 0 0 0 5.4184 3.3287 0.7073 C 0 0 0 0 0 0 4.6103 2.2542 0.6828 C 0 0 0 0 0 0 4.7872 1.2086 1.6580 C 0 0 0 0 0 0 5.7497 1.3028 2.5997 C 0 0 0 0 0 0 6.6437 2.4646 2.6415 C 0 0 0 0 0 0 7.5391 2.5390 3.4891 O 0 0 0 0 0 0 6.4537 3.4266 1.6841 N 0 0 0 0 0 0 7.3230 4.6233 1.7300 C 0 0 0 0 0 0 8.4818 4.5527 0.7288 C 0 0 0 0 0 0 8.6913 3.5229 0.0898 O 0 0 0 0 0 0 9.2285 5.6646 0.6178 N 0 0 0 0 0 0 10.3893 5.9478 -0.2362 C 0 0 0 0 0 0 10.8077 4.8678 -1.2265 C 0 0 0 0 0 0 10.2307 4.8241 -2.5134 C 0 0 0 0 0 0 10.5679 3.7885 -3.4084 C 0 0 0 0 0 0 11.4815 2.7839 -3.0181 C 0 0 0 0 0 0 12.0698 2.8358 -1.7343 C 0 0 0 0 0 0 11.7347 3.8755 -0.8439 C 0 0 0 0 0 0 11.7978 1.6847 -3.9256 C 0 0 0 0 0 0 12.0851 1.9251 -5.2050 N 0 0 0 0 0 0 5.9719 0.3319 3.5902 N 0 0 0 0 0 0 5.4862 -1.3082 3.5485 S 0 0 0 0 0 0 4.0278 -1.3362 3.3652 O 0 0 0 0 0 0 6.1059 -1.9494 4.7142 O 0 0 0 0 0 0 6.3090 -1.9400 2.0345 C 0 0 0 0 0 0 5.9890 -3.4070 1.8073 C 0 0 0 0 0 0 6.9400 -4.3955 2.1411 C 0 0 0 0 0 0 6.6694 -5.7535 1.8870 C 0 0 0 0 0 0 5.4503 -6.1282 1.2916 C 0 0 0 0 0 0 4.4963 -5.1470 0.9616 C 0 0 0 0 0 0 4.7586 -3.7891 1.2290 C 0 0 0 0 0 0 3.8326 -2.8652 0.9428 N 0 0 0 0 0 0 6.1774 4.6787 -0.8290 H 0 0 0 0 0 0 4.5106 4.2019 -1.0522 H 0 0 0 0 0 0 4.8984 5.3714 0.1946 H 0 0 0 0 0 0 3.8195 2.1712 -0.0505 H 0 0 0 0 0 0 4.1121 0.3669 1.6237 H 0 0 0 0 0 0 6.7350 5.5195 1.5394 H 0 0 0 0 0 0 7.7422 4.7958 2.7226 H 0 0 0 0 0 0 8.9518 6.4267 1.2192 H 0 0 0 0 0 0 10.1868 6.8669 -0.7874 H 0 0 0 0 0 0 11.2367 6.1735 0.4126 H 0 0 0 0 0 0 9.5015 5.5687 -2.8018 H 0 0 0 0 0 0 10.0895 3.7543 -4.3777 H 0 0 0 0 0 0 12.7755 2.0798 -1.4181 H 0 0 0 0 0 0 12.1650 3.8946 0.1481 H 0 0 0 0 0 0 12.0206 -0.3711 -4.0546 H 0 0 0 0 0 0 12.1401 2.8888 -5.5082 H 0 0 0 0 0 0 12.2888 1.2006 -5.8764 H 0 0 0 0 0 0 6.7479 0.5399 4.2218 H 0 0 0 0 0 0 7.3782 -1.7875 2.1436 H 0 0 0 0 0 0 5.9610 -1.3619 1.1819 H 0 0 0 0 0 0 7.8799 -4.1234 2.5986 H 0 0 0 0 0 0 7.3961 -6.5090 2.1497 H 0 0 0 0 0 0 5.2411 -7.1698 1.0961 H 0 0 0 0 0 0 3.5610 -5.4523 0.5157 H 0 0 0 0 0 0 3.6725 -2.2278 1.7215 H 0 0 0 0 0 0 2.9501 -3.2454 0.6329 H 0 0 0 0 0 0 11.7993 0.4282 -3.4811 N 0 3 0 0 0 0 11.4922 0.2660 -2.5298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 60 2 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 48 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01548695 > -87.0601 > 0.00012812 > 1 $$$$ ZINC01548696 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -2.4874 4.7623 6.3571 C 0 0 0 0 0 0 -1.8027 6.0086 6.9049 C 0 0 0 0 0 0 -0.8888 6.6741 6.1778 C 0 0 0 0 0 0 -0.2552 7.8450 6.7290 C 0 0 0 0 0 0 -0.5868 8.2978 7.9565 C 0 0 0 0 0 0 -1.6024 7.6006 8.7518 C 0 0 0 0 0 0 -1.9539 8.0367 9.8554 O 0 0 0 0 0 0 -2.1579 6.4731 8.2046 N 0 0 0 0 0 0 -3.0674 5.6893 9.0677 C 0 0 0 0 0 0 -4.5021 6.2135 8.9728 C 0 0 0 0 0 0 -5.0307 6.3847 7.8770 O 0 0 0 0 0 0 -5.1259 6.4759 10.1321 N 0 0 0 0 0 0 -6.4030 7.1710 10.3186 C 0 0 0 0 0 0 -6.7030 8.2684 9.3017 C 0 0 0 0 0 0 -7.8762 8.2218 8.5188 C 0 0 0 0 0 0 -8.1006 9.1890 7.5174 C 0 0 0 0 0 0 -7.1465 10.2053 7.2900 C 0 0 0 0 0 0 -5.9916 10.2746 8.0991 C 0 0 0 0 0 0 -5.7741 9.3127 9.1036 C 0 0 0 0 0 0 -7.3242 11.1572 6.1991 C 0 0 0 0 0 0 -8.4816 11.7991 6.0404 N 0 0 0 0 0 0 -0.0012 9.4175 8.5775 N 0 0 0 0 0 0 0.8899 10.7040 7.8657 S 0 0 0 0 0 0 1.8327 10.1370 6.8933 O 0 0 0 0 0 0 1.3792 11.5184 8.9840 O 0 0 0 0 0 0 -0.3745 11.7185 6.9852 C 0 0 0 0 0 0 -1.1398 10.9383 5.9282 C 0 0 0 0 0 0 -0.5308 10.6254 4.6955 C 0 0 0 0 0 0 -1.2311 9.8718 3.7358 C 0 0 0 0 0 0 -2.5411 9.4288 4.0002 C 0 0 0 0 0 0 -3.1646 9.7475 5.2288 C 0 0 0 0 0 0 -2.4638 10.5171 6.1779 C 0 0 0 0 0 0 -4.4429 9.3544 5.5427 O 0 0 0 0 0 0 -4.8211 8.0555 5.0989 C 0 0 0 0 0 0 -3.5622 4.7622 6.5320 H 0 0 0 0 0 0 -2.3499 4.6928 5.2774 H 0 0 0 0 0 0 -2.0564 3.8630 6.7985 H 0 0 0 0 0 0 -0.6137 6.3355 5.1883 H 0 0 0 0 0 0 0.4984 8.3326 6.1319 H 0 0 0 0 0 0 -3.0660 4.6319 8.8107 H 0 0 0 0 0 0 -2.7260 5.7016 10.1047 H 0 0 0 0 0 0 -4.6069 6.2743 10.9743 H 0 0 0 0 0 0 -7.1984 6.4247 10.3002 H 0 0 0 0 0 0 -6.4170 7.6112 11.3162 H 0 0 0 0 0 0 -8.5864 7.4177 8.6556 H 0 0 0 0 0 0 -8.9829 9.1116 6.8970 H 0 0 0 0 0 0 -5.2543 11.0486 7.9388 H 0 0 0 0 0 0 -4.8687 9.3454 9.6951 H 0 0 0 0 0 0 -6.3535 12.0461 4.5905 H 0 0 0 0 0 0 -9.2061 11.6538 6.7313 H 0 0 0 0 0 0 -8.6561 12.4495 5.2900 H 0 0 0 0 0 0 -0.3135 9.5812 9.5351 H 0 0 0 0 0 0 0.1660 12.5454 6.5254 H 0 0 0 0 0 0 -1.0324 12.1454 7.7380 H 0 0 0 0 0 0 0.4847 10.9371 4.4884 H 0 0 0 0 0 0 -0.7554 9.6237 2.7974 H 0 0 0 0 0 0 -3.0511 8.8494 3.2453 H 0 0 0 0 0 0 -2.9347 10.7464 7.1219 H 0 0 0 0 0 0 -5.7299 7.7475 5.6158 H 0 0 0 0 0 0 -4.0506 7.3145 5.3190 H 0 0 0 0 0 0 -5.0324 8.0421 4.0295 H 0 0 0 0 0 0 -6.3243 11.3857 5.3503 N 0 3 0 0 0 0 -5.5142 10.7630 5.4193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 62 2 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 49 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01548696 > -63.1298 > 0.000126821 > 1 $$$$ ZINC01548784 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.4154 3.9930 2.7522 C 0 0 0 0 0 0 0.7588 4.7616 1.5923 C 0 0 0 0 0 0 1.8237 5.5339 0.7990 C 0 0 0 0 0 0 -0.0563 3.8436 0.6485 C 0 0 0 0 0 0 -1.3249 3.1869 1.2635 C 0 0 2 0 0 0 -0.9935 2.7829 2.2178 H 0 0 0 0 0 0 -1.8583 1.9713 0.4126 C 0 0 2 0 0 0 -1.0327 1.2684 0.3050 H 0 0 0 0 0 0 -2.3216 2.3853 -1.0139 C 0 0 0 0 0 0 -2.3932 1.2234 -2.0235 C 0 0 0 0 0 0 -2.9156 1.6765 -3.3937 C 0 0 0 0 0 0 -2.9421 0.5422 -4.4008 C 0 0 0 0 0 0 -1.9188 0.4193 -5.3638 C 0 0 0 0 0 0 -1.9468 -0.6382 -6.2942 C 0 0 0 0 0 0 -2.9968 -1.5768 -6.2635 C 0 0 0 0 0 0 -4.0181 -1.4580 -5.3009 C 0 0 0 0 0 0 -3.9906 -0.4004 -4.3712 C 0 0 0 0 0 0 -2.9614 1.2033 1.1846 C 0 0 0 0 0 0 -4.0539 0.9577 0.6718 O 0 0 0 0 0 0 -2.7012 0.9879 2.4847 N 0 0 0 0 0 0 -3.5424 1.3023 3.4928 O 0 5 0 0 0 0 -2.4218 4.2180 1.6333 C 0 0 0 0 0 0 -2.4614 5.3212 1.0784 O 0 0 0 0 0 0 -3.2832 3.8593 2.5948 N 0 0 0 0 0 0 -4.3820 4.6566 2.9637 N 0 0 0 0 0 0 -5.5052 4.5626 2.1932 C 0 0 0 0 0 0 -5.6081 3.9535 1.1229 O 0 0 0 0 0 0 -6.6347 5.3343 2.7326 C 0 0 0 0 0 0 -6.5609 6.0643 3.8681 C 0 0 0 0 0 0 -7.7589 6.7399 4.2302 C 0 0 0 0 0 0 -8.7528 6.4900 3.3106 C 0 0 0 0 0 0 -8.2130 5.4299 2.0110 S 0 0 0 0 0 0 -5.3268 6.0749 4.5491 N 0 0 0 0 0 0 -5.2288 6.6004 5.4017 H 0 0 0 0 0 0 -4.2413 5.3872 4.1160 C 0 0 0 0 0 0 -3.1937 5.4775 4.7596 O 0 0 0 0 0 0 2.0383 4.6532 3.3560 H 0 0 0 0 0 0 0.6732 3.5656 3.4266 H 0 0 0 0 0 0 2.0453 3.1809 2.3887 H 0 0 0 0 0 0 0.0861 5.5044 2.0244 H 0 0 0 0 0 0 1.3660 6.1327 0.0108 H 0 0 0 0 0 0 2.3775 6.2162 1.4442 H 0 0 0 0 0 0 2.5404 4.8579 0.3319 H 0 0 0 0 0 0 0.6003 3.0633 0.2636 H 0 0 0 0 0 0 -0.3528 4.4319 -0.2201 H 0 0 0 0 0 0 -3.2940 2.8788 -0.9490 H 0 0 0 0 0 0 -1.6503 3.1354 -1.4254 H 0 0 0 0 0 0 -1.4023 0.7833 -2.1387 H 0 0 0 0 0 0 -3.0369 0.4294 -1.6443 H 0 0 0 0 0 0 -3.9241 2.0798 -3.2896 H 0 0 0 0 0 0 -2.3002 2.4902 -3.7790 H 0 0 0 0 0 0 -1.1087 1.1336 -5.3883 H 0 0 0 0 0 0 -1.1607 -0.7300 -7.0290 H 0 0 0 0 0 0 -3.0173 -2.3894 -6.9745 H 0 0 0 0 0 0 -4.8220 -2.1786 -5.2702 H 0 0 0 0 0 0 -4.7719 -0.3153 -3.6285 H 0 0 0 0 0 0 -1.7152 0.9476 2.7029 H 0 0 0 0 0 0 -3.3722 2.8836 2.9797 H 0 0 0 0 0 0 -7.8526 7.3573 5.1117 H 0 0 0 0 0 0 -9.7692 6.8534 3.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 35 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 M CHG 1 21 -1 M END > ZINC01548784 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > -38.405 > 5.75273e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 $$$$ ZINC01549329 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 5.4913 -1.5164 10.9294 C 0 0 0 0 0 0 4.1671 -1.9510 10.2622 C 0 0 0 0 0 0 2.9648 -1.6345 11.1710 C 0 0 0 0 0 0 3.9455 -1.3324 8.8750 C 0 0 0 0 0 0 3.1019 -1.8531 8.1472 O 0 0 0 0 0 0 4.7796 -0.3811 8.4495 N 0 0 0 0 0 0 5.1026 -0.1538 7.0432 C 0 0 2 0 0 0 4.2429 -0.3956 6.4185 H 0 0 0 0 0 0 6.2890 -1.0617 6.6440 C 0 0 0 0 0 0 6.0246 -2.3696 7.1432 O 0 0 0 0 0 0 7.1086 -3.2751 7.1080 C 0 0 0 0 0 0 6.7946 -4.4030 8.0676 C 0 0 0 0 0 0 7.4381 -4.4750 9.3211 C 0 0 0 0 0 0 7.0923 -5.4899 10.2350 C 0 0 0 0 0 0 6.1017 -6.4334 9.8991 C 0 0 0 0 0 0 5.4575 -6.3633 8.6484 C 0 0 0 0 0 0 5.8017 -5.3475 7.7352 C 0 0 0 0 0 0 5.4263 1.3054 6.9201 C 0 0 0 0 0 0 6.2820 1.9185 7.7470 N 0 0 0 0 0 0 6.2938 3.2380 7.3528 N 0 0 0 0 0 0 5.4362 3.2990 6.3342 C 0 0 0 0 0 0 4.8522 2.1304 6.0197 N 0 0 0 0 0 0 3.8613 1.8608 4.9936 C 0 0 0 0 0 0 2.4412 1.8197 5.5805 C 0 0 0 0 0 0 1.4354 1.3487 4.5782 C 0 0 0 0 0 0 0.7292 2.1280 3.6998 C 0 0 0 0 0 0 -0.1087 1.3343 2.9299 N 0 0 0 0 0 0 0.0298 0.0048 3.3045 C 0 0 0 0 0 0 1.0075 -0.0025 4.3454 C 0 0 0 0 0 0 1.3471 -1.2526 4.9160 C 0 0 0 0 0 0 0.7487 -2.4476 4.4687 C 0 0 0 0 0 0 -0.2123 -2.4175 3.4415 C 0 0 0 0 0 0 -0.5732 -1.1894 2.8589 C 0 0 0 0 0 0 -1.1490 1.9616 1.7155 S 0 0 0 0 0 0 -1.0892 3.4241 1.8468 O 0 0 0 0 0 0 -2.4117 1.2192 1.8169 O 0 0 0 0 0 0 -0.2556 1.4587 0.2123 C 0 0 0 0 0 0 5.4832 -0.4525 11.1751 H 0 0 0 0 0 0 5.6639 -2.0523 11.8638 H 0 0 0 0 0 0 6.3564 -1.6967 10.2879 H 0 0 0 0 0 0 2.0137 -1.9102 10.7103 H 0 0 0 0 0 0 3.0296 -2.1527 12.1287 H 0 0 0 0 0 0 2.9106 -0.5660 11.3891 H 0 0 0 0 0 0 5.3962 0.0961 9.0940 H 0 0 0 0 0 0 6.4374 -1.0721 5.5633 H 0 0 0 0 0 0 7.2071 -0.6824 7.0969 H 0 0 0 0 0 0 7.2494 -3.6583 6.0960 H 0 0 0 0 0 0 8.0403 -2.7917 7.4080 H 0 0 0 0 0 0 8.2099 -3.7625 9.5806 H 0 0 0 0 0 0 7.6077 -5.5629 11.1837 H 0 0 0 0 0 0 5.8592 -7.2319 10.5882 H 0 0 0 0 0 0 4.7171 -7.1052 8.3790 H 0 0 0 0 0 0 5.3115 -5.2989 6.7715 H 0 0 0 0 0 0 5.2223 4.2227 5.8150 H 0 0 0 0 0 0 4.1095 0.9153 4.5098 H 0 0 0 0 0 0 3.9308 2.6288 4.2215 H 0 0 0 0 0 0 2.1683 2.8103 5.9477 H 0 0 0 0 0 0 2.4107 1.1673 6.4539 H 0 0 0 0 0 0 0.7364 3.2000 3.5500 H 0 0 0 0 0 0 2.0685 -1.2916 5.7167 H 0 0 0 0 0 0 1.0174 -3.3919 4.9211 H 0 0 0 0 0 0 -0.6809 -3.3334 3.1070 H 0 0 0 0 0 0 -1.3285 -1.1627 2.0863 H 0 0 0 0 0 0 -0.1818 0.3741 0.1873 H 0 0 0 0 0 0 0.7327 1.9115 0.2197 H 0 0 0 0 0 0 -0.8190 1.8113 -0.6493 H 0 0 0 0 0 0 5.0256 -3.6065 9.4088 H 0 0 0 0 0 0 4.1714 -3.9718 10.7872 H 0 0 0 0 0 0 4.2057 -3.3934 9.9647 N 0 3 0 0 0 0 3.4073 -3.5568 9.3610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 69 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 67 69 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC01549329 > 7_S_6_9_18_8 > -57.7556 > 4.98457e-05 > 1 > 7_S_6_9_18_8 $$$$ ZINC01549765 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.9595 -0.1808 -2.6007 C 0 0 0 0 0 0 -3.4453 -0.8012 -1.3066 C 0 0 0 0 0 0 -2.2323 -0.4874 -0.8183 C 0 0 0 0 0 0 -1.7782 -1.0979 0.4052 C 0 0 0 0 0 0 -2.5618 -1.9752 1.0671 C 0 0 0 0 0 0 -3.8902 -2.3271 0.5541 C 0 0 0 0 0 0 -4.6158 -3.1149 1.1706 O 0 0 0 0 0 0 -4.2821 -1.7246 -0.6127 N 0 0 0 0 0 0 -5.5802 -2.1319 -1.1932 C 0 0 0 0 0 0 -6.7126 -1.1573 -0.8528 C 0 0 0 0 0 0 -6.5717 -0.3229 0.0396 O 0 0 0 0 0 0 -7.8363 -1.2819 -1.5778 N 0 0 0 0 0 0 -9.1107 -0.5667 -1.4442 C 0 0 0 0 0 0 -9.3999 0.0738 -0.0909 C 0 0 0 0 0 0 -9.3887 1.4773 0.0546 C 0 0 0 0 0 0 -9.6076 2.0622 1.3186 C 0 0 0 0 0 0 -9.8356 1.2452 2.4488 C 0 0 0 0 0 0 -9.8598 -0.1597 2.3004 C 0 0 0 0 0 0 -9.6448 -0.7409 1.0348 C 0 0 0 0 0 0 -10.0246 1.8466 3.7660 C 0 0 0 0 0 0 -10.8413 2.8886 3.9230 N 0 0 0 0 0 0 -2.1853 -2.6151 2.2591 N 0 0 0 0 0 0 -0.9028 -2.1929 3.3106 S 0 0 0 0 0 0 0.3303 -2.1443 2.5143 O 0 0 0 0 0 0 -1.0161 -3.0902 4.4673 O 0 0 0 0 0 0 -1.3451 -0.4909 3.8498 C 0 0 0 0 0 0 -0.3128 0.0649 4.8139 C 0 0 0 0 0 0 -0.3532 -0.2914 6.1792 C 0 0 0 0 0 0 0.5984 0.2316 7.0754 C 0 0 0 0 0 0 1.5932 1.1138 6.6126 C 0 0 0 0 0 0 1.6383 1.4699 5.2512 C 0 0 0 0 0 0 0.6882 0.9474 4.3529 C 0 0 0 0 0 0 -4.9539 0.2483 -2.4854 H 0 0 0 0 0 0 -3.3065 0.6322 -2.9213 H 0 0 0 0 0 0 -3.9742 -0.9156 -3.4062 H 0 0 0 0 0 0 -1.5893 0.2098 -1.3384 H 0 0 0 0 0 0 -0.7884 -0.8498 0.7583 H 0 0 0 0 0 0 -5.4923 -2.2278 -2.2743 H 0 0 0 0 0 0 -5.8841 -3.1286 -0.8694 H 0 0 0 0 0 0 -7.8157 -1.9908 -2.2960 H 0 0 0 0 0 0 -9.1476 0.1984 -2.2209 H 0 0 0 0 0 0 -9.9184 -1.2632 -1.6721 H 0 0 0 0 0 0 -9.1800 2.1076 -0.7990 H 0 0 0 0 0 0 -9.5630 3.1385 1.4144 H 0 0 0 0 0 0 -10.0395 -0.8034 3.1507 H 0 0 0 0 0 0 -9.6409 -1.8172 0.9291 H 0 0 0 0 0 0 -9.4815 1.7191 5.7612 H 0 0 0 0 0 0 -11.3700 3.2051 3.1205 H 0 0 0 0 0 0 -10.9899 3.3528 4.8060 H 0 0 0 0 0 0 -2.8851 -3.2489 2.6489 H 0 0 0 0 0 0 -1.4180 0.1381 2.9668 H 0 0 0 0 0 0 -2.3210 -0.5344 4.3260 H 0 0 0 0 0 0 -1.1010 -0.9802 6.5463 H 0 0 0 0 0 0 0.5716 -0.0513 8.1179 H 0 0 0 0 0 0 2.3274 1.5094 7.2996 H 0 0 0 0 0 0 2.4086 2.1386 4.8947 H 0 0 0 0 0 0 0.7457 1.2219 3.3093 H 0 0 0 0 0 0 -9.3795 1.3581 4.8252 N 0 3 0 0 0 0 -8.7038 0.6208 4.6663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 58 2 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 47 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC01549765 > -52.0487 > 6.81065e-05 > 1 $$$$ ZINC01549768 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.7842 7.5536 0.6746 C 0 0 0 0 0 0 -0.4965 8.0742 1.9507 C 0 0 0 0 0 0 0.8387 8.3469 2.3203 C 0 0 0 0 0 0 1.8809 8.1186 1.3938 C 0 0 0 0 0 0 1.5895 7.6033 0.1151 C 0 0 0 0 0 0 0.2577 7.3070 -0.2433 C 0 0 0 0 0 0 -0.0586 6.6433 -1.5775 C 0 0 0 0 0 0 -0.4739 5.2447 -1.4620 N 0 0 0 0 0 0 0.0616 4.3228 -0.6472 C 0 0 0 0 0 0 1.1023 4.5150 -0.0229 O 0 0 0 0 0 0 -0.6891 2.9945 -0.5333 C 0 0 0 0 0 0 0.0056 2.0004 0.3145 N 0 0 0 0 0 0 -0.0492 2.0818 1.7393 C 0 0 0 0 0 0 0.5742 1.1238 2.4760 C 0 0 0 0 0 0 1.2302 0.0499 1.8790 N 0 0 0 0 0 0 1.2939 -0.0665 0.5919 C 0 0 0 0 0 0 0.6366 0.9663 -0.3109 C 0 0 0 0 0 0 0.6993 0.8256 -1.5380 O 0 0 0 0 0 0 1.9163 -1.0731 -0.1250 N 0 0 0 0 0 0 2.6296 -2.1963 0.4584 C 0 0 0 0 0 0 4.0207 -1.8605 1.0114 C 0 0 0 0 0 0 4.4865 -3.2066 0.4418 C 0 0 0 0 0 0 3.3266 -3.1085 -0.5583 C 0 0 0 0 0 0 0.5781 1.1325 4.2057 Cl 0 0 0 0 0 0 -0.6612 3.2022 2.4074 C 0 0 0 0 0 0 -2.0186 3.3810 2.4749 C 0 0 0 0 0 0 -2.3719 4.5044 3.2821 C 0 0 0 0 0 0 -1.2832 5.1315 3.8369 C 0 0 0 0 0 0 0.2162 4.4180 3.2995 S 0 0 0 0 0 0 -1.2706 6.1745 4.7551 N 0 0 0 0 0 0 1.1393 8.8376 3.6618 C 0 0 0 0 0 0 0.5280 8.3228 4.7256 N 0 0 0 0 0 0 -1.8041 7.3121 0.4110 H 0 0 0 0 0 0 -1.3053 8.2369 2.6500 H 0 0 0 0 0 0 2.9125 8.2928 1.6662 H 0 0 0 0 0 0 2.3953 7.3804 -0.5711 H 0 0 0 0 0 0 0.8153 6.6910 -2.2292 H 0 0 0 0 0 0 -0.8466 7.2079 -2.0771 H 0 0 0 0 0 0 -1.2832 4.9701 -1.9982 H 0 0 0 0 0 0 -0.8760 2.6262 -1.5433 H 0 0 0 0 0 0 -1.6833 3.1860 -0.1365 H 0 0 0 0 0 0 1.8648 -1.0244 -1.1359 H 0 0 0 0 0 0 2.0242 -2.7582 1.1742 H 0 0 0 0 0 0 4.4946 -1.0088 0.5198 H 0 0 0 0 0 0 4.0700 -1.7771 2.0980 H 0 0 0 0 0 0 4.3710 -4.0301 1.1492 H 0 0 0 0 0 0 5.4810 -3.1952 -0.0057 H 0 0 0 0 0 0 2.8154 -4.0516 -0.7565 H 0 0 0 0 0 0 3.6190 -2.6042 -1.4814 H 0 0 0 0 0 0 -2.7580 2.7418 2.0141 H 0 0 0 0 0 0 -3.4049 4.7673 3.4604 H 0 0 0 0 0 0 -0.7843 5.7970 5.5646 H 0 0 0 0 0 0 -2.2238 6.3716 5.0445 H 0 0 0 0 0 0 2.2921 10.1686 4.7445 H 0 0 0 0 0 0 -0.1232 7.5293 4.5788 H 0 0 0 0 0 0 0.6876 8.6239 5.6712 H 0 0 0 0 0 0 2.0294 9.8152 3.8381 N 0 3 0 0 0 0 2.4398 10.2379 3.0164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 57 2 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01549768 > -20.2216 > 0.000161978 > 1 $$$$ ZINC01549835 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -7.3953 1.7816 -0.9648 C 0 0 0 0 0 0 -5.9019 1.4954 -0.9529 C 0 0 0 0 0 0 -5.4218 0.6443 -1.6979 O 0 0 0 0 0 0 -5.1525 2.1768 -0.0759 N 0 0 0 0 0 0 -3.6909 2.1318 0.0457 C 0 0 2 0 0 0 -3.4479 2.9619 0.7098 H 0 0 0 0 0 0 -2.9966 2.4358 -1.3248 C 0 0 0 0 0 0 -1.5529 2.6795 -1.2490 N 0 0 0 0 0 0 -1.1477 4.0416 -0.9184 C 0 0 0 0 0 0 -0.7065 1.6373 -1.1472 C 0 0 0 0 0 0 -0.5598 0.7107 -2.2017 C 0 0 0 0 0 0 0.1859 -0.4699 -2.0058 C 0 0 0 0 0 0 0.7345 -0.7582 -0.7383 C 0 0 0 0 0 0 0.5683 0.1636 0.3187 C 0 0 0 0 0 0 -0.0776 1.3919 0.0853 C 0 0 0 0 0 0 0.9522 -0.1668 1.6819 C 0 0 0 0 0 0 2.1527 -0.6808 1.9489 N 0 0 0 0 0 0 -3.2138 0.8560 0.7812 C 0 0 0 0 0 0 -2.4908 0.9421 1.7827 O 0 0 0 0 0 0 -3.5956 -0.3167 0.2537 N 0 0 0 0 0 0 -3.2034 -1.6185 0.6459 C 0 0 0 0 0 0 -3.0535 -1.9933 2.0000 C 0 0 0 0 0 0 -2.7044 -3.3168 2.3322 C 0 0 0 0 0 0 -2.5065 -4.2874 1.3263 C 0 0 0 0 0 0 -2.6400 -3.8971 -0.0229 C 0 0 0 0 0 0 -3.0051 -2.5812 -0.3620 C 0 0 0 0 0 0 -2.1704 -5.6752 1.6900 C 0 0 0 0 0 0 -0.9219 -5.9169 2.3082 C 0 0 0 0 0 0 -0.5333 -7.2165 2.6864 C 0 0 0 0 0 0 -1.3942 -8.3031 2.4538 C 0 0 0 0 0 0 -2.6435 -8.0841 1.8450 C 0 0 0 0 0 0 -3.0348 -6.7837 1.4629 C 0 0 0 0 0 0 -4.6761 -6.6120 0.7248 S 0 0 0 0 0 0 -4.5284 -6.1553 -0.6630 O 0 0 0 0 0 0 -5.4595 -7.8126 1.0425 O 0 0 0 0 0 0 -5.3981 -5.3371 1.5956 N 0 0 0 0 0 0 -7.5855 2.8337 -1.1773 H 0 0 0 0 0 0 -7.8895 1.1875 -1.7347 H 0 0 0 0 0 0 -7.8441 1.5292 -0.0040 H 0 0 0 0 0 0 -5.6316 2.8211 0.5349 H 0 0 0 0 0 0 -3.4671 3.3094 -1.7788 H 0 0 0 0 0 0 -3.1716 1.6199 -2.0268 H 0 0 0 0 0 0 -1.3917 4.2842 0.1166 H 0 0 0 0 0 0 -0.0733 4.1754 -1.0546 H 0 0 0 0 0 0 -1.6505 4.7634 -1.5642 H 0 0 0 0 0 0 -1.0387 0.8934 -3.1537 H 0 0 0 0 0 0 0.2856 -1.1780 -2.8171 H 0 0 0 0 0 0 1.2278 -1.7069 -0.5754 H 0 0 0 0 0 0 -0.2191 2.0915 0.8979 H 0 0 0 0 0 0 0.2703 -0.1250 3.6462 H 0 0 0 0 0 0 2.8149 -0.7714 1.1895 H 0 0 0 0 0 0 2.4532 -0.9259 2.8795 H 0 0 0 0 0 0 -4.1684 -0.2371 -0.5866 H 0 0 0 0 0 0 -3.2318 -1.2815 2.7933 H 0 0 0 0 0 0 -2.6096 -3.5950 3.3726 H 0 0 0 0 0 0 -2.4934 -4.6220 -0.8125 H 0 0 0 0 0 0 -3.1351 -2.3231 -1.4040 H 0 0 0 0 0 0 -0.2471 -5.0940 2.4917 H 0 0 0 0 0 0 0.4269 -7.3831 3.1547 H 0 0 0 0 0 0 -1.1007 -9.3033 2.7418 H 0 0 0 0 0 0 -3.3091 -8.9175 1.6681 H 0 0 0 0 0 0 -4.8706 -4.4759 1.4717 H 0 0 0 0 0 0 -5.5562 -5.6085 2.5627 H 0 0 0 0 0 0 0.0830 0.0421 2.6716 N 0 3 0 0 0 0 -0.8576 0.3690 2.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 64 2 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 50 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC01549835 > 5_R_4_18_7_6 > -47.5127 > 8.85011e-05 > 1 > 5_R_4_18_7_6 $$$$ ZINC01549838 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.0070 11.6330 6.8499 C 0 0 0 0 0 0 4.2972 11.0997 7.0107 C 0 0 0 0 0 0 4.6866 9.9803 6.2528 C 0 0 0 0 0 0 3.7923 9.3923 5.3325 C 0 0 0 0 0 0 2.4855 9.9255 5.1584 C 0 0 0 0 0 0 2.1143 11.0487 5.9318 C 0 0 0 0 0 0 1.4840 9.3972 4.2189 C 0 0 0 0 0 0 0.4926 8.4922 4.6516 C 0 0 0 0 0 0 -0.5275 8.0660 3.7776 C 0 0 0 0 0 0 -0.5686 8.5354 2.4428 C 0 0 0 0 0 0 0.4214 9.4423 2.0111 C 0 0 0 0 0 0 1.4362 9.8663 2.8901 C 0 0 0 0 0 0 -1.5551 8.1490 1.4931 N 0 0 0 0 0 0 -2.2820 7.0193 1.4523 C 0 0 0 0 0 0 -2.3651 6.2137 2.3784 O 0 0 0 0 0 0 -2.9000 6.6748 0.0757 C 0 0 2 0 0 0 -3.0527 7.6245 -0.4407 H 0 0 0 0 0 0 -4.2926 6.0280 0.2441 C 0 0 0 0 0 0 -4.9693 5.8180 -1.1191 C 0 0 0 0 0 0 -4.0585 4.9956 -2.0411 C 0 0 0 0 0 0 -2.6485 5.6102 -2.1352 C 0 0 0 0 0 0 -2.0565 5.8371 -0.8130 N 0 0 0 0 0 0 -1.1029 5.0091 -0.3197 C 0 0 0 0 0 0 -1.3060 3.6145 -0.2198 C 0 0 0 0 0 0 -0.3765 2.8099 0.4722 C 0 0 0 0 0 0 0.7346 3.3995 1.1109 C 0 0 0 0 0 0 0.9477 4.7894 0.9919 C 0 0 0 0 0 0 0.0788 5.5674 0.2079 C 0 0 0 0 0 0 1.9664 5.4768 1.7680 C 0 0 0 0 0 0 2.8517 6.4024 0.1852 H 0 0 0 0 0 0 2.0095 5.3091 3.0873 N 0 0 0 0 0 0 4.3965 7.9412 4.4427 S 0 0 0 0 0 0 3.8865 7.9357 3.0639 O 0 0 0 0 0 0 5.8261 7.7378 4.6946 O 0 0 0 0 0 0 3.6175 6.6353 5.2096 N 0 0 0 0 0 0 2.7019 12.4945 7.4284 H 0 0 0 0 0 0 4.9867 11.5494 7.7122 H 0 0 0 0 0 0 5.6802 9.5736 6.3780 H 0 0 0 0 0 0 1.1269 11.4746 5.8163 H 0 0 0 0 0 0 0.4886 8.1474 5.6757 H 0 0 0 0 0 0 -1.2841 7.3979 4.1623 H 0 0 0 0 0 0 0.4106 9.8315 1.0031 H 0 0 0 0 0 0 2.1740 10.5781 2.5469 H 0 0 0 0 0 0 -1.5983 8.7010 0.6506 H 0 0 0 0 0 0 -4.2013 5.0705 0.7600 H 0 0 0 0 0 0 -4.9270 6.6527 0.8753 H 0 0 0 0 0 0 -5.9298 5.3171 -0.9918 H 0 0 0 0 0 0 -5.1819 6.7845 -1.5779 H 0 0 0 0 0 0 -4.0028 3.9722 -1.6722 H 0 0 0 0 0 0 -4.5013 4.9309 -3.0361 H 0 0 0 0 0 0 -2.6999 6.5644 -2.6625 H 0 0 0 0 0 0 -2.0037 4.9704 -2.7407 H 0 0 0 0 0 0 -2.1976 3.1602 -0.6239 H 0 0 0 0 0 0 -0.5542 1.7470 0.5613 H 0 0 0 0 0 0 1.4032 2.7874 1.7017 H 0 0 0 0 0 0 0.2362 6.6338 0.1372 H 0 0 0 0 0 0 2.5712 5.9088 3.6891 H 0 0 0 0 0 0 1.2805 4.7554 3.5152 H 0 0 0 0 0 0 3.5809 6.8528 6.2073 H 0 0 0 0 0 0 4.2574 5.8424 5.1340 H 0 0 0 0 0 0 2.8086 6.3279 1.1904 N 0 3 0 0 0 0 3.3610 6.9792 1.7599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 56 1 0 0 0 29 31 1 0 0 0 29 61 2 0 0 0 30 61 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC01549838 > 16_S_22_14_18_17 > -17.6575 > 0.000144971 > 1 > 16_S_22_14_18_17 $$$$ ZINC01549839 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -4.3315 8.6320 -4.9619 C 0 0 0 0 0 0 -3.0542 8.7716 -4.3604 O 0 0 0 0 0 0 -2.3782 7.5299 -4.2312 C 0 0 0 0 0 0 -0.9892 7.7403 -3.6051 C 0 0 0 0 0 0 -1.0611 7.8817 -2.1880 O 0 0 0 0 0 0 -1.4705 9.0762 -1.6313 C 0 0 0 0 0 0 -1.5433 10.3027 -2.3374 C 0 0 0 0 0 0 -1.9576 11.4848 -1.6916 C 0 0 0 0 0 0 -2.2989 11.4646 -0.3227 C 0 0 0 0 0 0 -2.2176 10.2504 0.3911 C 0 0 0 0 0 0 -1.8085 9.0649 -0.2568 C 0 0 0 0 0 0 -1.7475 7.7701 0.5386 C 0 0 0 0 0 0 -0.3202 7.4204 0.9987 C 0 0 0 0 0 0 -0.3046 6.1567 1.8587 C 0 0 0 0 0 0 -1.0983 6.0688 2.7923 O 0 0 0 0 0 0 0.5897 5.2120 1.5197 N 0 0 0 0 0 0 0.7874 3.9230 2.0850 C 0 0 0 0 0 0 0.3711 3.5593 3.3877 C 0 0 0 0 0 0 0.5914 2.2529 3.8651 C 0 0 0 0 0 0 1.2283 1.2863 3.0592 C 0 0 0 0 0 0 1.6812 1.6671 1.7799 C 0 0 0 0 0 0 1.4617 2.9696 1.2953 C 0 0 0 0 0 0 1.4131 -0.0883 3.5511 C 0 0 0 0 0 0 2.3336 -0.3073 4.6008 C 0 0 0 0 0 0 2.5551 -1.5984 5.1177 C 0 0 0 0 0 0 1.8524 -2.6969 4.5915 C 0 0 0 0 0 0 0.9276 -2.4986 3.5495 C 0 0 0 0 0 0 0.7063 -1.2065 3.0281 C 0 0 0 0 0 0 -0.5297 -1.0496 1.7181 S 0 0 0 0 0 0 0.1280 -0.5876 0.4887 O 0 0 0 0 0 0 -1.3649 -2.2579 1.7127 O 0 0 0 0 0 0 -1.5419 0.2165 2.2456 N 0 0 0 0 0 0 -2.7388 12.6856 0.3493 C 0 0 0 0 0 0 -2.0873 13.8331 0.1596 N 0 0 0 0 0 0 -4.2531 8.2206 -5.9693 H 0 0 0 0 0 0 -4.9794 7.9840 -4.3698 H 0 0 0 0 0 0 -4.8115 9.6079 -5.0361 H 0 0 0 0 0 0 -2.2579 7.0892 -5.2224 H 0 0 0 0 0 0 -2.9607 6.8268 -3.6335 H 0 0 0 0 0 0 -0.4283 8.5373 -4.0925 H 0 0 0 0 0 0 -0.4046 6.8369 -3.7807 H 0 0 0 0 0 0 -1.3029 10.3589 -3.3883 H 0 0 0 0 0 0 -2.0277 12.3977 -2.2667 H 0 0 0 0 0 0 -2.4609 10.2190 1.4446 H 0 0 0 0 0 0 -2.1519 6.9577 -0.0678 H 0 0 0 0 0 0 -2.4126 7.8481 1.4004 H 0 0 0 0 0 0 0.0910 8.2344 1.5961 H 0 0 0 0 0 0 0.3334 7.2998 0.1341 H 0 0 0 0 0 0 1.1406 5.4073 0.6993 H 0 0 0 0 0 0 -0.1198 4.2649 4.0415 H 0 0 0 0 0 0 0.2575 1.9906 4.8592 H 0 0 0 0 0 0 2.1816 0.9451 1.1488 H 0 0 0 0 0 0 1.8030 3.2155 0.3002 H 0 0 0 0 0 0 2.8835 0.5271 5.0128 H 0 0 0 0 0 0 3.2669 -1.7462 5.9181 H 0 0 0 0 0 0 2.0204 -3.6896 4.9855 H 0 0 0 0 0 0 0.3831 -3.3400 3.1447 H 0 0 0 0 0 0 -1.0046 1.0769 2.3390 H 0 0 0 0 0 0 -2.0350 -0.0567 3.0918 H 0 0 0 0 0 0 -4.1321 13.4707 1.6648 H 0 0 0 0 0 0 -1.2478 13.8191 -0.4052 H 0 0 0 0 0 0 -2.3618 14.7068 0.5825 H 0 0 0 0 0 0 -3.7970 12.6644 1.1598 N 0 3 0 0 0 0 -4.3196 11.8010 1.2396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 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 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 63 2 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 60 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC01549839 > -13.4963 > 0.000129973 > 1 $$$$ ZINC01549910 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.5667 15.0949 -4.0786 C 0 0 0 0 0 0 3.4551 14.1331 -3.5324 O 0 0 0 0 0 0 3.7030 14.3307 -2.1518 C 0 0 0 0 0 0 4.6978 13.2614 -1.6841 C 0 0 0 0 0 0 4.9872 13.3284 -0.2125 C 0 0 0 0 0 0 5.9690 14.0920 0.2634 N 0 0 0 0 0 0 5.9002 13.8522 1.6171 C 0 0 0 0 0 0 4.8572 12.9399 1.9539 C 0 0 0 0 0 0 4.2650 12.6418 0.7142 N 0 0 0 0 0 0 3.1196 11.7775 0.4489 C 0 0 0 0 0 0 3.5275 10.2962 0.3830 C 0 0 0 0 0 0 2.3311 9.3570 0.1746 C 0 0 0 0 0 0 2.7580 7.8821 0.1818 C 0 0 0 0 0 0 1.6173 6.9951 -0.0097 N 0 0 0 0 0 0 1.6695 5.6828 0.2478 C 0 0 0 0 0 0 2.6791 5.1452 0.6890 O 0 0 0 0 0 0 0.5173 5.0583 -0.0412 N 0 0 0 0 0 0 0.1855 3.6803 0.0994 C 0 0 0 0 0 0 0.9136 2.7686 0.9017 C 0 0 0 0 0 0 0.5073 1.4247 0.9968 C 0 0 0 0 0 0 -0.6312 0.9781 0.3002 C 0 0 0 0 0 0 -1.3787 1.8739 -0.4971 C 0 0 0 0 0 0 -0.9605 3.2224 -0.5853 C 0 0 0 0 0 0 -2.5776 1.4135 -1.2255 N 0 3 0 0 0 0 -2.8988 0.2341 -1.1273 O 0 0 0 0 0 0 -3.1980 2.2359 -1.8927 O 0 5 0 0 0 0 4.6620 12.5713 3.3116 C 0 0 0 0 0 0 3.6688 11.6524 3.7254 C 0 0 0 0 0 0 3.5208 11.3254 5.0872 C 0 0 0 0 0 0 4.3613 11.9084 6.0526 C 0 0 0 0 0 0 5.3588 12.8180 5.6582 C 0 0 0 0 0 0 5.5112 13.1452 4.2963 C 0 0 0 0 0 0 6.7103 14.3812 2.6473 C 0 0 0 0 0 0 7.6995 15.2387 2.3656 N 0 0 0 0 0 0 1.5938 15.0605 -3.5865 H 0 0 0 0 0 0 2.9703 16.1042 -3.9865 H 0 0 0 0 0 0 2.4131 14.8917 -5.1386 H 0 0 0 0 0 0 2.7686 14.2542 -1.5939 H 0 0 0 0 0 0 4.1126 15.3271 -1.9766 H 0 0 0 0 0 0 5.6355 13.3890 -2.2266 H 0 0 0 0 0 0 4.3440 12.2661 -1.9525 H 0 0 0 0 0 0 2.6427 12.0718 -0.4856 H 0 0 0 0 0 0 2.3573 11.9578 1.2050 H 0 0 0 0 0 0 4.0503 10.0116 1.2970 H 0 0 0 0 0 0 4.2431 10.1500 -0.4278 H 0 0 0 0 0 0 1.8396 9.5956 -0.7700 H 0 0 0 0 0 0 1.5949 9.5237 0.9627 H 0 0 0 0 0 0 3.2506 7.6449 1.1277 H 0 0 0 0 0 0 3.4869 7.6876 -0.6072 H 0 0 0 0 0 0 0.7700 7.3931 -0.3772 H 0 0 0 0 0 0 -0.2006 5.6232 -0.4592 H 0 0 0 0 0 0 1.7867 3.0738 1.4597 H 0 0 0 0 0 0 1.0719 0.7351 1.6081 H 0 0 0 0 0 0 -0.9325 -0.0570 0.3815 H 0 0 0 0 0 0 -1.5311 3.9068 -1.1960 H 0 0 0 0 0 0 3.0069 11.1656 3.0310 H 0 0 0 0 0 0 2.7600 10.6197 5.3943 H 0 0 0 0 0 0 4.2426 11.6521 7.0965 H 0 0 0 0 0 0 5.9989 13.2512 6.4135 H 0 0 0 0 0 0 7.8596 15.4667 1.3904 H 0 0 0 0 0 0 8.3599 15.6042 3.0329 H 0 0 0 0 0 0 6.4814 14.0129 3.9269 N 0 3 0 0 0 0 7.0594 14.3917 4.6765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 33 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 62 2 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 62 63 1 0 0 0 M CHG 3 24 1 26 -1 62 1 M END > ZINC01549910 > 19.7757 > 0.000127182 > 1 $$$$ ZINC01551213 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.4517 -2.1099 -2.8736 C 0 0 0 0 0 0 1.5813 -2.5539 -1.9153 C 0 0 0 0 0 0 2.9185 -1.9336 -2.3811 C 0 0 0 0 0 0 1.2543 -2.0972 -0.4615 C 0 0 0 0 0 0 1.1085 -0.5948 -0.2396 C 0 0 0 0 0 0 -0.1547 0.0242 -0.3501 C 0 0 0 0 0 0 -0.3004 1.4038 -0.1068 C 0 0 0 0 0 0 0.8157 2.1892 0.2723 C 0 0 0 0 0 0 2.0789 1.5672 0.3727 C 0 0 0 0 0 0 2.2239 0.1874 0.1285 C 0 0 0 0 0 0 0.7524 3.5891 0.5355 N 0 0 0 0 0 0 -0.3189 4.3363 0.8749 C 0 0 0 0 0 0 -1.4549 3.8901 1.0002 O 0 0 0 0 0 0 -0.0705 5.8275 1.1257 C 0 0 0 0 0 0 -1.3274 6.4900 1.5501 N 0 3 0 0 0 0 -2.1372 7.0522 0.6122 C 0 0 0 0 0 0 -3.3234 7.7184 0.9892 C 0 0 0 0 0 0 -3.6593 7.7987 2.3552 C 0 0 0 0 0 0 -2.8060 7.2122 3.3107 C 0 0 0 0 0 0 -1.6330 6.5590 2.8741 C 0 0 0 0 0 0 2.0904 -4.7469 -3.1274 C 0 0 0 0 0 0 1.8217 -6.2478 -2.9404 C 0 0 2 0 0 0 2.5017 -6.6591 -2.1906 H 0 0 0 0 0 0 2.0456 -7.0192 -4.2317 C 0 0 0 0 0 0 0.9636 -7.4876 -5.0160 C 0 0 0 0 0 0 1.1994 -8.1782 -6.2236 C 0 0 0 0 0 0 2.5187 -8.3974 -6.6651 C 0 0 0 0 0 0 3.5933 -7.9356 -5.8840 C 0 0 0 0 0 0 3.3680 -7.2552 -4.6672 C 0 0 0 0 0 0 4.4326 -6.7683 -3.9383 O 0 0 0 0 0 0 5.7039 -7.4211 -4.1287 C 0 0 0 0 0 0 5.9745 -7.8121 -5.5947 C 0 0 0 0 0 0 7.1181 -7.8562 -6.0321 O 0 0 0 0 0 0 4.9103 -8.1080 -6.3427 N 0 0 0 0 0 0 2.7744 -9.0374 -7.8436 O 0 0 0 0 0 0 0.5063 -6.3496 -2.4198 O 0 0 0 0 0 0 0.3352 -1.0253 -2.8750 H 0 0 0 0 0 0 0.6430 -2.3816 -3.9115 H 0 0 0 0 0 0 -0.5131 -2.5348 -2.5920 H 0 0 0 0 0 0 3.7485 -2.2118 -1.7300 H 0 0 0 0 0 0 3.1820 -2.2242 -3.3988 H 0 0 0 0 0 0 2.8694 -0.8437 -2.3898 H 0 0 0 0 0 0 2.0254 -2.4530 0.2247 H 0 0 0 0 0 0 0.3295 -2.5682 -0.1219 H 0 0 0 0 0 0 -1.0291 -0.5521 -0.6183 H 0 0 0 0 0 0 -1.2857 1.8318 -0.2177 H 0 0 0 0 0 0 2.9532 2.1364 0.6557 H 0 0 0 0 0 0 3.2007 -0.2631 0.2355 H 0 0 0 0 0 0 1.6502 4.0508 0.5188 H 0 0 0 0 0 0 0.6723 5.9743 1.9104 H 0 0 0 0 0 0 0.2870 6.3204 0.2211 H 0 0 0 0 0 0 -1.8282 6.9513 -0.4181 H 0 0 0 0 0 0 -3.9749 8.1616 0.2443 H 0 0 0 0 0 0 -4.5668 8.3031 2.6676 H 0 0 0 0 0 0 -3.0565 7.2628 4.3645 H 0 0 0 0 0 0 -0.9422 6.0847 3.5561 H 0 0 0 0 0 0 1.5129 -4.3942 -3.9816 H 0 0 0 0 0 0 3.1425 -4.5672 -3.3529 H 0 0 0 0 0 0 -0.0595 -7.3156 -4.7136 H 0 0 0 0 0 0 0.3609 -8.5241 -6.8119 H 0 0 0 0 0 0 5.7434 -8.3211 -3.5143 H 0 0 0 0 0 0 6.4982 -6.7605 -3.7801 H 0 0 0 0 0 0 5.0339 -8.4613 -7.2812 H 0 0 0 0 0 0 2.0128 -9.3732 -8.2942 H 0 0 0 0 0 0 0.2785 -7.2740 -2.3741 H 0 0 0 0 0 0 1.6835 -4.0398 -1.8929 N 0 3 0 0 0 0 0.7778 -4.4564 -1.6928 H 0 0 0 0 0 0 2.3096 -4.3306 -1.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 66 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 2 15 1 66 1 M END > ZINC01551213 > 22_S_36_21_24_23 > 59.574 > 5.90333e-05 > 1 > 22_S_36_21_24_23 $$$$ ZINC01551643 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.5252 11.6924 -5.0491 C 0 0 0 0 0 0 1.6989 10.7934 -4.1241 C 0 0 0 0 0 0 2.2111 10.8264 -2.6721 C 0 0 0 0 0 0 1.4458 9.9278 -1.7964 N 0 0 0 0 0 0 0.1619 10.4495 -1.2970 C 0 0 0 0 0 0 -0.9911 9.4569 -1.4359 C 0 0 0 0 0 0 -1.6766 9.3527 -2.6649 C 0 0 0 0 0 0 -2.6785 8.3783 -2.8384 C 0 0 0 0 0 0 -2.9939 7.4945 -1.7875 C 0 0 0 0 0 0 -2.3201 7.5970 -0.5506 C 0 0 0 0 0 0 -1.3319 8.5902 -0.3733 C 0 0 0 0 0 0 -2.6303 6.6652 0.5307 C 0 0 0 0 0 0 -2.7555 5.3653 0.2821 N 0 0 0 0 0 0 1.9119 8.7245 -1.3942 C 0 0 0 0 0 0 1.6647 8.2447 -0.2870 O 0 0 0 0 0 0 2.4883 8.0202 -2.3779 N 0 0 0 0 0 0 2.3861 6.6154 -2.4411 C 0 0 0 0 0 0 3.0824 5.7959 -1.5284 C 0 0 0 0 0 0 2.8663 4.4055 -1.5310 C 0 0 0 0 0 0 1.9377 3.8278 -2.4231 C 0 0 0 0 0 0 1.3095 4.6460 -3.3848 C 0 0 0 0 0 0 1.5381 6.0338 -3.4036 C 0 0 0 0 0 0 1.5976 2.4033 -2.3240 C 0 0 0 0 0 0 2.4310 1.4520 -2.9519 C 0 0 0 0 0 0 2.1399 0.0760 -2.8788 C 0 0 0 0 0 0 1.0076 -0.3687 -2.1720 C 0 0 0 0 0 0 0.1676 0.5663 -1.5379 C 0 0 0 0 0 0 0.4558 1.9448 -1.6132 C 0 0 0 0 0 0 -0.6577 3.0785 -0.7454 S 0 0 0 0 0 0 -1.2390 4.0563 -1.6784 O 0 0 0 0 0 0 -1.5512 2.3240 0.1422 O 0 0 0 0 0 0 0.3481 3.9727 0.2952 N 0 0 0 0 0 0 2.1423 11.6606 -6.0699 H 0 0 0 0 0 0 2.4980 12.7322 -4.7207 H 0 0 0 0 0 0 3.5699 11.3804 -5.0801 H 0 0 0 0 0 0 1.7161 9.7753 -4.5140 H 0 0 0 0 0 0 0.6585 11.1180 -4.1601 H 0 0 0 0 0 0 2.1502 11.8432 -2.2800 H 0 0 0 0 0 0 3.2742 10.5759 -2.6422 H 0 0 0 0 0 0 0.2842 10.7152 -0.2455 H 0 0 0 0 0 0 -0.1084 11.3745 -1.8083 H 0 0 0 0 0 0 -1.4241 10.0090 -3.4858 H 0 0 0 0 0 0 -3.1961 8.3007 -3.7849 H 0 0 0 0 0 0 -3.7560 6.7411 -1.9364 H 0 0 0 0 0 0 -0.7800 8.6484 0.5558 H 0 0 0 0 0 0 -3.0041 6.4974 2.5518 H 0 0 0 0 0 0 -2.3948 5.0249 -0.6134 H 0 0 0 0 0 0 -2.9264 4.6619 0.9839 H 0 0 0 0 0 0 2.5712 8.5127 -3.2525 H 0 0 0 0 0 0 3.7514 6.2354 -0.8011 H 0 0 0 0 0 0 3.3841 3.7873 -0.8108 H 0 0 0 0 0 0 0.6110 4.2129 -4.0871 H 0 0 0 0 0 0 1.0105 6.6469 -4.1200 H 0 0 0 0 0 0 3.3039 1.7805 -3.4992 H 0 0 0 0 0 0 2.7870 -0.6401 -3.3671 H 0 0 0 0 0 0 0.7846 -1.4254 -2.1159 H 0 0 0 0 0 0 -0.7011 0.2257 -0.9924 H 0 0 0 0 0 0 1.0271 4.5083 -0.2490 H 0 0 0 0 0 0 0.7982 3.3511 0.9654 H 0 0 0 0 0 0 -2.8059 7.1084 1.7755 N 0 3 0 0 0 0 -2.7434 8.1034 1.9410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 60 2 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 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 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 46 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01551643 > -22.3685 > 0.000123659 > 1 $$$$ ZINC01551979 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.1984 -2.1332 3.1958 C 0 0 0 0 0 0 -3.2149 -0.6281 3.0180 C 0 0 0 0 0 0 -2.1078 0.1441 3.4252 C 0 0 0 0 0 0 -2.1148 1.5452 3.2802 C 0 0 0 0 0 0 -3.2760 2.1703 2.7674 C 0 0 0 0 0 0 -4.3687 1.4065 2.3071 C 0 0 0 0 0 0 -4.3405 0.0045 2.4535 C 0 0 0 0 0 0 -5.4655 2.0172 1.7498 O 0 0 0 0 0 0 -5.2705 2.7921 0.2523 S 0 0 0 0 0 0 -6.5592 3.3982 -0.1061 O 0 0 0 0 0 0 -4.0688 3.6292 0.3429 O 0 0 0 0 0 0 -5.0385 1.3740 -0.8266 C 0 0 0 0 0 0 -5.8257 0.2335 -0.5457 C 0 0 0 0 0 0 -5.7550 -0.9093 -1.3638 C 0 0 0 0 0 0 -4.9137 -0.9101 -2.4895 C 0 0 0 0 0 0 -4.1542 0.2344 -2.7993 C 0 0 0 0 0 0 -4.2107 1.3860 -1.9792 C 0 0 0 0 0 0 -3.2170 2.7996 -2.5083 S 0 0 0 0 0 0 -2.2314 3.1292 -1.4709 O 0 0 0 0 0 0 -2.6638 2.4744 -3.8332 O 0 0 0 0 0 0 -4.3502 4.2101 -2.7773 C 0 0 0 0 0 0 -0.9746 2.2303 3.6454 O 0 0 0 0 0 0 -0.5986 3.3778 2.8811 C 0 0 0 0 0 0 0.3293 3.0337 1.6914 C 0 0 2 0 0 0 1.3121 2.7911 2.0993 H 0 0 0 0 0 0 0.4661 4.2462 0.7520 C 0 0 0 0 0 0 1.2701 3.8843 -0.5038 C 0 0 0 0 0 0 0.7237 2.6602 -1.1177 N 0 0 0 0 0 0 0.7582 1.5938 -0.2358 O 0 0 0 0 0 0 -0.1306 1.8162 0.8602 C 0 0 0 0 0 0 0.2415 2.4370 -2.3617 C 0 0 0 0 0 0 -0.4600 3.2613 -4.0873 H 0 0 0 0 0 0 -0.1191 1.1915 -2.6839 N 0 0 0 0 0 0 -3.7611 -2.6286 2.4039 H 0 0 0 0 0 0 -2.1791 -2.5206 3.1764 H 0 0 0 0 0 0 -3.6460 -2.4028 4.1531 H 0 0 0 0 0 0 -1.2380 -0.3372 3.8502 H 0 0 0 0 0 0 -3.3512 3.2444 2.7092 H 0 0 0 0 0 0 -5.1909 -0.5890 2.1501 H 0 0 0 0 0 0 -6.5022 0.2417 0.2979 H 0 0 0 0 0 0 -6.3591 -1.7784 -1.1378 H 0 0 0 0 0 0 -4.8676 -1.7829 -3.1272 H 0 0 0 0 0 0 -3.5346 0.2231 -3.6839 H 0 0 0 0 0 0 -4.7255 4.6104 -1.8392 H 0 0 0 0 0 0 -3.8045 5.0015 -3.2863 H 0 0 0 0 0 0 -5.1831 3.8950 -3.4047 H 0 0 0 0 0 0 -1.4432 3.9722 2.5425 H 0 0 0 0 0 0 -0.0583 4.0412 3.5572 H 0 0 0 0 0 0 -0.5224 4.5995 0.4515 H 0 0 0 0 0 0 0.9444 5.0738 1.2776 H 0 0 0 0 0 0 1.2558 4.7080 -1.2160 H 0 0 0 0 0 0 2.3142 3.7030 -0.2461 H 0 0 0 0 0 0 -0.1146 0.9191 1.4798 H 0 0 0 0 0 0 -1.1578 1.9394 0.5140 H 0 0 0 0 0 0 0.0253 0.4894 -1.9668 H 0 0 0 0 0 0 -0.5477 0.9456 -3.5631 H 0 0 0 0 0 0 0.1406 3.4005 -3.2837 N 0 3 0 0 0 0 0.4008 4.3486 -3.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 33 1 0 0 0 31 57 2 0 0 0 32 57 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01551979 > 24_S_30_23_26_25 > -42.8914 > 8.81373e-05 > 1 > 24_S_30_23_26_25 $$$$ ZINC01553112 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.4237 5.9369 11.8761 C 0 0 0 0 0 0 -6.4004 5.7662 10.7080 C 0 0 0 0 0 0 -6.5368 4.3464 10.2667 C 0 0 0 0 0 0 -7.5524 3.4718 10.5559 C 0 0 0 0 0 0 -7.3604 2.1808 9.9808 C 0 0 0 0 0 0 -6.2103 2.0810 9.2400 C 0 0 0 0 0 0 -5.3133 3.5834 9.2826 S 0 0 0 0 0 0 -5.6496 0.9014 8.5344 C 0 0 0 0 0 0 -5.8908 -0.2280 8.9703 O 0 0 0 0 0 0 -4.8753 1.0436 7.3025 N 0 0 0 0 0 0 -4.2128 0.0457 6.6677 C 0 0 0 0 0 0 -3.6103 0.4539 5.5603 N 0 0 0 0 0 0 -3.9596 1.7701 5.5631 C 0 0 0 0 0 0 -4.7172 2.1774 6.5692 N 0 0 0 0 0 0 -3.5507 2.6741 4.5685 N 0 0 0 0 0 0 -2.7232 2.6231 3.5094 C 0 0 0 0 0 0 -2.4819 1.4211 2.8045 C 0 0 0 0 0 0 -1.6127 1.4058 1.6965 C 0 0 0 0 0 0 -0.9903 2.5985 1.2839 C 0 0 0 0 0 0 -1.2303 3.8043 1.9696 C 0 0 0 0 0 0 -2.0954 3.8138 3.0822 C 0 0 0 0 0 0 0.0750 2.5907 -0.1579 S 0 0 0 0 0 0 1.2267 1.7250 0.1099 O 0 0 0 0 0 0 0.2442 3.9677 -0.6463 O 0 0 0 0 0 0 -0.8654 1.7815 -1.3435 N 0 0 2 0 0 0 -1.8907 2.4954 -2.1004 C 0 0 0 0 0 0 -1.2382 3.2296 -3.2990 C 0 0 0 0 0 0 -1.4192 5.6061 -2.5858 C 0 0 0 0 0 0 -1.5239 5.0207 -4.9609 C 0 0 0 0 0 0 -4.1308 -1.2715 7.0892 N 0 0 0 0 0 0 -5.7474 5.3638 12.7456 H 0 0 0 0 0 0 -4.4226 5.5986 11.6072 H 0 0 0 0 0 0 -5.3519 6.9828 12.1752 H 0 0 0 0 0 0 -6.0687 6.3761 9.8668 H 0 0 0 0 0 0 -7.3777 6.1566 10.9944 H 0 0 0 0 0 0 -8.4150 3.7077 11.1630 H 0 0 0 0 0 0 -8.0608 1.3710 10.1274 H 0 0 0 0 0 0 -3.8464 3.6059 4.8133 H 0 0 0 0 0 0 -2.9539 0.4977 3.1076 H 0 0 0 0 0 0 -1.4156 0.4808 1.1765 H 0 0 0 0 0 0 -0.7417 4.7131 1.6504 H 0 0 0 0 0 0 -2.2619 4.7419 3.6106 H 0 0 0 0 0 0 -1.0476 0.8059 -1.1029 H 0 0 0 0 0 0 -2.6386 1.7826 -2.4520 H 0 0 0 0 0 0 -2.4059 3.1742 -1.4198 H 0 0 0 0 0 0 -0.1609 3.3432 -3.1568 H 0 0 0 0 0 0 -1.3415 2.5890 -4.1770 H 0 0 0 0 0 0 -0.3360 5.7424 -2.5664 H 0 0 0 0 0 0 -1.8699 6.5706 -2.8243 H 0 0 0 0 0 0 -1.7429 5.3479 -1.5775 H 0 0 0 0 0 0 -1.8984 4.3053 -5.6951 H 0 0 0 0 0 0 -1.9996 5.9799 -5.1727 H 0 0 0 0 0 0 -0.4499 5.1360 -5.1203 H 0 0 0 0 0 0 -4.6459 -1.5722 7.9109 H 0 0 0 0 0 0 -3.6353 -1.9698 6.5578 H 0 0 0 0 0 0 -1.8157 4.5733 -3.5769 N 0 3 0 0 0 0 -2.8204 4.4793 -3.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 56 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 56 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 56 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01553112 > -2.91437 > 9.21443e-05 > 1 > 25_S_22_26_43 $$$$ ZINC01553940 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.0309 1.2852 3.8441 C 0 0 0 0 0 0 -4.5974 2.5721 3.1177 C 0 0 0 0 0 0 -4.7985 3.7674 4.0656 C 0 0 0 0 0 0 -5.4375 2.7897 1.8454 C 0 0 0 0 0 0 -3.1576 2.4997 2.8040 N 0 0 1 0 0 0 -2.4457 1.5445 1.5468 S 0 0 0 0 0 0 -1.0017 1.5182 1.8173 O 0 0 0 0 0 0 -3.2008 0.2872 1.4497 O 0 0 0 0 0 0 -2.7153 2.5097 0.0426 C 0 0 0 0 0 0 -3.3466 1.8582 -1.0379 C 0 0 0 0 0 0 -3.6225 2.5574 -2.2275 C 0 0 0 0 0 0 -3.2686 3.9140 -2.3363 C 0 0 0 0 0 0 -2.6380 4.5661 -1.2591 C 0 0 0 0 0 0 -2.3481 3.8800 -0.0582 C 0 0 0 0 0 0 -1.6863 4.6205 1.0274 C 0 0 0 0 0 0 -2.4149 5.5874 1.7769 C 0 0 0 0 0 0 -1.8219 6.2896 2.8545 C 0 0 0 0 0 0 -0.4795 5.9952 3.1397 C 0 0 0 0 0 0 0.2373 5.0847 2.4087 C 0 0 0 0 0 0 -0.3232 4.3787 1.3340 C 0 0 0 0 0 0 1.6012 5.0263 2.9876 C 0 0 0 0 0 0 2.5392 4.3588 2.5564 O 0 0 0 0 0 0 1.6053 5.8808 4.0386 N 0 0 0 0 0 0 0.4220 6.5235 4.1938 C 0 0 0 0 0 0 0.1233 7.3904 5.0154 O 0 0 0 0 0 0 2.7827 6.1146 4.8781 C 0 0 0 0 0 0 3.7586 7.0956 4.2151 C 0 0 0 0 0 0 3.0887 8.3382 4.0516 O 0 0 0 0 0 0 3.8116 9.4252 3.6201 C 0 0 0 0 0 0 5.1435 9.3649 3.1408 C 0 0 0 0 0 0 5.7995 10.5403 2.7239 C 0 0 0 0 0 0 5.1367 11.7830 2.7804 C 0 0 0 0 0 0 3.8077 11.8513 3.2542 C 0 0 0 0 0 0 3.1542 10.6698 3.6660 C 0 0 0 0 0 0 3.1090 13.1312 3.3264 C 0 0 0 0 0 0 3.1785 13.9968 2.3150 N 0 0 0 0 0 0 -4.4076 1.0899 4.7176 H 0 0 0 0 0 0 -6.0636 1.3522 4.1880 H 0 0 0 0 0 0 -4.9711 0.4074 3.2016 H 0 0 0 0 0 0 -4.5159 4.7104 3.5983 H 0 0 0 0 0 0 -5.8425 3.8590 4.3689 H 0 0 0 0 0 0 -4.2079 3.6584 4.9765 H 0 0 0 0 0 0 -5.3774 1.9361 1.1696 H 0 0 0 0 0 0 -6.4925 2.9170 2.0914 H 0 0 0 0 0 0 -5.1242 3.6777 1.2961 H 0 0 0 0 0 0 -2.6268 3.3536 2.9644 H 0 0 0 0 0 0 -3.6224 0.8171 -0.9477 H 0 0 0 0 0 0 -4.1059 2.0527 -3.0524 H 0 0 0 0 0 0 -3.4790 4.4543 -3.2488 H 0 0 0 0 0 0 -2.3677 5.6076 -1.3584 H 0 0 0 0 0 0 -3.4505 5.7773 1.5301 H 0 0 0 0 0 0 -2.3744 7.0123 3.4390 H 0 0 0 0 0 0 0.2620 3.6509 0.7869 H 0 0 0 0 0 0 2.4816 6.4923 5.8570 H 0 0 0 0 0 0 3.2865 5.1645 5.0658 H 0 0 0 0 0 0 4.6346 7.2160 4.8549 H 0 0 0 0 0 0 4.0965 6.7090 3.2519 H 0 0 0 0 0 0 5.6802 8.4291 3.0825 H 0 0 0 0 0 0 6.8184 10.4835 2.3647 H 0 0 0 0 0 0 5.6629 12.6769 2.4728 H 0 0 0 0 0 0 2.1326 10.6980 4.0203 H 0 0 0 0 0 0 1.8760 14.3093 4.5013 H 0 0 0 0 0 0 3.6648 13.7149 1.4735 H 0 0 0 0 0 0 2.7332 14.9020 2.3252 H 0 0 0 0 0 0 2.3933 13.4486 4.4055 N 0 3 0 0 0 0 2.3917 12.8044 5.1869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 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 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 65 2 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC01553940 > 10.1107 > 9.95381e-05 > 1 > 5_S_6_2_46 $$$$ ZINC01565800 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.4315 -4.0322 -1.9507 C 0 0 0 0 0 0 0.6078 -5.0150 -2.7548 C 0 0 0 0 0 0 0.9900 -5.4463 -4.0323 C 0 0 0 0 0 0 0.1242 -6.3509 -4.6631 C 0 0 0 0 0 0 -1.0105 -6.7719 -4.0781 N 0 0 0 0 0 0 -1.2696 -6.3112 -2.8609 C 0 0 0 0 0 0 -0.5211 -5.4547 -2.1824 N 0 0 0 0 0 0 -2.4564 -6.7430 -2.3259 N 0 0 0 0 0 0 -3.0660 -6.5984 -0.7138 S 0 0 0 0 0 0 -2.3743 -7.6236 0.0837 O 0 0 0 0 0 0 -4.5300 -6.6302 -0.8621 O 0 0 0 0 0 0 -2.5831 -4.9611 -0.1643 C 0 0 0 0 0 0 -3.2758 -3.8363 -0.6506 C 0 0 0 0 0 0 -2.8394 -2.5429 -0.3002 C 0 0 0 0 0 0 -1.6990 -2.3760 0.5162 C 0 0 0 0 0 0 -1.0401 -3.5141 1.0406 C 0 0 0 0 0 0 -1.4849 -4.8068 0.7033 C 0 0 0 0 0 0 -1.2718 -1.0563 0.8089 N 0 0 0 0 0 0 -0.0032 -0.6266 0.8969 C 0 0 0 0 0 0 0.9718 -1.3474 0.7036 O 0 0 0 0 0 0 0.0553 0.6774 1.2001 N 0 0 0 0 0 0 1.1793 1.5299 1.3770 C 0 0 0 0 0 0 2.5204 1.1638 1.1061 C 0 0 0 0 0 0 3.5761 2.0749 1.3037 C 0 0 0 0 0 0 3.2767 3.3736 1.7780 C 0 0 0 0 0 0 1.9461 3.7467 2.0436 C 0 0 0 0 0 0 0.8860 2.8299 1.8437 C 0 0 0 0 0 0 -0.4433 3.1268 2.0773 O 0 0 0 0 0 0 -0.7654 4.4172 2.5763 C 0 0 0 0 0 0 4.8479 1.6308 1.0137 O 0 0 0 0 0 0 5.9357 2.5183 1.2255 C 0 0 0 0 0 0 0.4158 -6.8903 -6.0456 C 0 0 0 0 0 0 0.8006 -3.2298 -1.5658 H 0 0 0 0 0 0 1.8923 -4.5342 -1.1002 H 0 0 0 0 0 0 2.2191 -3.5842 -2.5554 H 0 0 0 0 0 0 1.8990 -5.0997 -4.5023 H 0 0 0 0 0 0 -2.9424 -7.3920 -2.9141 H 0 0 0 0 0 0 -4.1191 -3.9776 -1.3104 H 0 0 0 0 0 0 -3.3634 -1.6857 -0.6967 H 0 0 0 0 0 0 -0.1758 -3.4087 1.6810 H 0 0 0 0 0 0 -0.9600 -5.6799 1.0618 H 0 0 0 0 0 0 -1.9964 -0.3616 0.8567 H 0 0 0 0 0 0 -0.8142 1.1511 1.3811 H 0 0 0 0 0 0 2.7743 0.1815 0.7393 H 0 0 0 0 0 0 4.0514 4.1059 1.9443 H 0 0 0 0 0 0 1.7672 4.7487 2.4003 H 0 0 0 0 0 0 -0.4745 5.2002 1.8747 H 0 0 0 0 0 0 -1.8434 4.4890 2.7200 H 0 0 0 0 0 0 -0.2921 4.6014 3.5417 H 0 0 0 0 0 0 6.8660 2.0153 0.9618 H 0 0 0 0 0 0 5.8528 3.4072 0.5987 H 0 0 0 0 0 0 6.0083 2.8176 2.2719 H 0 0 0 0 0 0 -0.0273 -6.2421 -6.8011 H 0 0 0 0 0 0 1.4899 -6.9452 -6.2213 H 0 0 0 0 0 0 0.0012 -7.8917 -6.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 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 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01565800 > -134.818 > 7.1578e-05 > 1 $$$$ ZINC01631479 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.8286 1.5887 -2.6905 C 0 0 0 0 0 0 -5.5202 2.1304 -2.1533 C 0 0 0 0 0 0 -4.5268 1.2469 -1.6853 C 0 0 0 0 0 0 -3.3108 1.7491 -1.1839 C 0 0 0 0 0 0 -3.0804 3.1441 -1.1401 C 0 0 0 0 0 0 -4.0713 4.0238 -1.6236 C 0 0 0 0 0 0 -5.2874 3.5202 -2.1238 C 0 0 0 0 0 0 -1.8656 3.7080 -0.6760 N 0 0 0 0 0 0 -1.0049 3.2186 0.2307 C 0 0 0 0 0 0 -1.2004 2.2005 0.8926 O 0 0 0 0 0 0 0.1777 4.0776 0.3805 C 0 0 0 0 0 0 1.4466 3.5534 0.2118 C 0 0 0 0 0 0 1.7256 2.1192 -0.2172 C 0 0 0 0 0 0 2.8618 1.3145 0.4639 C 0 0 0 0 0 0 3.4959 1.7064 1.4420 O 0 0 0 0 0 0 3.0728 0.0909 -0.0538 N 0 0 0 0 0 0 3.7916 -0.4685 0.3744 H 0 0 0 0 0 0 2.2834 -0.4755 -1.0797 C 0 0 0 0 0 0 2.5136 -1.7855 -1.5412 C 0 0 0 0 0 0 1.6974 -2.3316 -2.5601 C 0 0 0 0 0 0 0.6540 -1.5411 -3.0995 C 0 0 0 0 0 0 0.4285 -0.2297 -2.6351 C 0 0 0 0 0 0 1.2438 0.3102 -1.6239 C 0 0 0 0 0 0 1.0182 1.6149 -1.1705 N 0 0 0 0 0 0 1.9314 -3.7046 -3.0506 N 0 3 0 0 0 0 1.1983 -4.1377 -3.9335 O 0 0 0 0 0 0 2.8515 -4.3462 -2.5533 O 0 5 0 0 0 0 2.6207 4.4115 0.5938 C 0 0 0 0 0 0 2.5756 5.3314 1.4181 O 0 0 0 0 0 0 3.7360 4.1294 -0.1107 O 0 0 0 0 0 0 4.9438 4.8059 0.1942 C 0 0 0 0 0 0 -0.0449 5.4267 0.7327 N 0 0 0 0 0 0 -1.2924 5.9787 1.1044 N 0 0 0 0 0 0 -1.7981 7.1051 0.5929 C 0 0 0 0 0 0 -2.8459 7.6026 0.9588 O 0 0 0 0 0 0 -1.0722 7.6303 -0.3772 N 0 0 0 0 0 0 -7.6418 2.2948 -2.5203 H 0 0 0 0 0 0 -6.7490 1.4069 -3.7624 H 0 0 0 0 0 0 -7.0915 0.6505 -2.2008 H 0 0 0 0 0 0 -4.6904 0.1793 -1.7078 H 0 0 0 0 0 0 -2.5610 1.0509 -0.8404 H 0 0 0 0 0 0 -3.9134 5.0926 -1.6035 H 0 0 0 0 0 0 -6.0407 4.2069 -2.4820 H 0 0 0 0 0 0 -1.6421 4.6361 -0.9968 H 0 0 0 0 0 0 3.3106 -2.3785 -1.1168 H 0 0 0 0 0 0 0.0180 -1.9416 -3.8760 H 0 0 0 0 0 0 -0.3740 0.3613 -3.0539 H 0 0 0 0 0 0 4.8374 5.8812 0.0455 H 0 0 0 0 0 0 5.2371 4.6241 1.2291 H 0 0 0 0 0 0 5.7439 4.4488 -0.4538 H 0 0 0 0 0 0 0.7653 5.8968 1.1368 H 0 0 0 0 0 0 -1.7801 5.5162 1.8636 H 0 0 0 0 0 0 -0.2157 7.1812 -0.6464 H 0 0 0 0 0 0 -1.4006 8.4859 -0.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01631479 > -6.7154 > 6.79199e-05 > 1 $$$$ ZINC01631479 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.2593 1.7701 -1.9333 C 0 0 0 0 0 0 -5.8739 2.2724 -1.5833 C 0 0 0 0 0 0 -4.8500 1.3592 -1.2612 C 0 0 0 0 0 0 -3.5616 1.8243 -0.9346 C 0 0 0 0 0 0 -3.2875 3.2122 -0.9218 C 0 0 0 0 0 0 -4.3122 4.1213 -1.2589 C 0 0 0 0 0 0 -5.6002 3.6548 -1.5842 C 0 0 0 0 0 0 -2.0080 3.7469 -0.6261 N 0 0 0 0 0 0 -1.0315 3.2358 0.1391 C 0 0 0 0 0 0 -1.1193 2.1750 0.7587 O 0 0 0 0 0 0 0.1393 4.1172 0.2015 C 0 0 0 0 0 0 1.3708 3.5515 0.0057 C 0 0 0 0 0 0 1.5861 2.1242 -0.3511 C 0 0 0 0 0 0 1.7249 1.1253 0.6452 C 0 0 0 0 0 0 1.5023 1.4251 1.9528 O 0 0 0 0 0 0 1.9954 -0.1581 0.3311 N 0 0 0 0 0 0 0.5820 1.6361 2.0622 H 0 0 0 0 0 0 2.1163 -0.4685 -0.9801 C 0 0 0 0 0 0 2.3966 -1.7943 -1.3606 C 0 0 0 0 0 0 2.5224 -2.1633 -2.7183 C 0 0 0 0 0 0 2.3604 -1.1677 -3.7079 C 0 0 0 0 0 0 2.0804 0.1648 -3.3431 C 0 0 0 0 0 0 1.9558 0.5320 -1.9895 C 0 0 0 0 0 0 1.6927 1.8190 -1.6672 N 0 0 0 0 0 0 2.8168 -3.5623 -3.0938 N 0 3 0 0 0 0 2.9161 -3.8298 -4.2868 O 0 0 0 0 0 0 2.9485 -4.3858 -2.1946 O 0 5 0 0 0 0 2.6396 4.3395 0.1342 C 0 0 0 0 0 0 2.6780 5.5598 0.3284 O 0 0 0 0 0 0 3.7553 3.5911 0.0190 O 0 0 0 0 0 0 5.0275 4.2025 0.1445 C 0 0 0 0 0 0 -0.0343 5.4889 0.4658 N 0 0 0 0 0 0 -1.2276 6.0970 0.9145 N 0 0 0 0 0 0 -1.8134 7.1353 0.3096 C 0 0 0 0 0 0 -2.8119 7.6853 0.7322 O 0 0 0 0 0 0 -1.2349 7.4991 -0.8207 N 0 0 0 0 0 0 -8.0205 2.4985 -1.6523 H 0 0 0 0 0 0 -7.3346 1.5898 -3.0058 H 0 0 0 0 0 0 -7.4786 0.8381 -1.4115 H 0 0 0 0 0 0 -5.0457 0.2967 -1.2634 H 0 0 0 0 0 0 -2.7947 1.1005 -0.7016 H 0 0 0 0 0 0 -4.1246 5.1858 -1.2591 H 0 0 0 0 0 0 -6.3765 4.3643 -1.8318 H 0 0 0 0 0 0 -1.8310 4.6915 -0.9313 H 0 0 0 0 0 0 2.5147 -2.5419 -0.5903 H 0 0 0 0 0 0 2.4524 -1.4316 -4.7532 H 0 0 0 0 0 0 1.9586 0.9197 -4.1054 H 0 0 0 0 0 0 5.1688 4.9668 -0.6206 H 0 0 0 0 0 0 5.1404 4.6659 1.1255 H 0 0 0 0 0 0 5.8118 3.4547 0.0288 H 0 0 0 0 0 0 0.8197 6.0306 0.6001 H 0 0 0 0 0 0 -1.5988 5.7657 1.7974 H 0 0 0 0 0 0 -0.4045 7.0249 -1.1291 H 0 0 0 0 0 0 -1.6287 8.2853 -1.3109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01631479 > -14.88 > 8.28455e-05 > 1 $$$$ ZINC01631658 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -3.9839 3.6297 -0.3050 C 0 0 0 0 0 0 -2.6281 4.0916 -0.0881 N 0 0 0 0 0 0 -2.1852 5.3936 -0.2812 C 0 0 0 0 0 0 -0.8476 5.4859 0.0045 C 0 0 0 0 0 0 -0.4325 4.1731 0.4071 C 0 0 0 0 0 0 -1.5656 3.3104 0.3380 C 0 0 0 0 0 0 -1.4759 1.9446 0.6656 C 0 0 0 0 0 0 -0.2416 1.4057 1.0737 C 0 0 0 0 0 0 0.8923 2.2369 1.1505 C 0 0 0 0 0 0 0.7951 3.6045 0.8211 C 0 0 0 0 0 0 -0.0038 6.7293 -0.0926 C 0 0 0 0 0 0 0.7953 6.9093 -1.4178 C 0 0 2 0 0 0 1.6503 8.2026 -1.2959 C 0 0 0 0 0 0 1.1335 9.3132 -1.1934 O 0 0 0 0 0 0 2.9785 8.0335 -1.3104 N 0 0 0 0 0 0 3.9786 9.0893 -1.2404 C 0 0 0 0 0 0 4.1875 9.7523 -2.6108 C 0 0 0 0 0 0 5.2271 10.8277 -2.5562 C 0 0 0 0 0 0 4.9957 12.1685 -2.3848 C 0 0 0 0 0 0 6.2090 12.8373 -2.3827 N 0 0 0 0 0 0 6.2926 13.8367 -2.2710 H 0 0 0 0 0 0 7.2542 11.9534 -2.5507 C 0 0 0 0 0 0 6.6531 10.6675 -2.6633 C 0 0 0 0 0 0 7.5188 9.5647 -2.8431 C 0 0 0 0 0 0 8.9188 9.7171 -2.9101 C 0 0 0 0 0 0 9.4798 11.0137 -2.7946 C 0 0 0 0 0 0 8.6455 12.1328 -2.6147 C 0 0 0 0 0 0 9.6552 8.5672 -3.0869 O 0 0 0 0 0 0 11.0688 8.6800 -3.1596 C 0 0 0 0 0 0 -0.1458 6.9127 -2.6827 C 0 0 1 0 0 0 0.5424 7.3201 -4.0199 C 0 0 1 0 0 0 1.5904 7.5937 -3.8946 H 0 0 0 0 0 0 0.4156 6.0693 -4.8873 C 0 0 1 0 0 0 1.3038 5.4459 -4.7673 H 0 0 0 0 0 0 -0.7893 5.3659 -4.2729 C 0 0 0 0 0 0 -0.5831 5.5963 -2.8917 O 0 0 0 0 0 0 0.2179 6.4132 -6.2578 O 0 0 0 0 0 0 -0.1626 8.3517 -4.7020 O 0 0 0 0 0 0 -1.2469 7.7761 -2.5249 O 0 0 0 0 0 0 1.6720 5.7902 -1.5158 O 0 0 0 0 0 0 -3.9855 2.8373 -1.0539 H 0 0 0 0 0 0 -4.3919 3.2405 0.6282 H 0 0 0 0 0 0 -4.6146 4.4478 -0.6539 H 0 0 0 0 0 0 -2.8534 6.1690 -0.6316 H 0 0 0 0 0 0 -2.3520 1.3180 0.6044 H 0 0 0 0 0 0 -0.1641 0.3580 1.3295 H 0 0 0 0 0 0 1.8408 1.8249 1.4667 H 0 0 0 0 0 0 1.6696 4.2351 0.8852 H 0 0 0 0 0 0 -0.6420 7.6026 0.0538 H 0 0 0 0 0 0 0.6893 6.7550 0.7494 H 0 0 0 0 0 0 3.2637 7.0624 -1.3627 H 0 0 0 0 0 0 3.6782 9.8346 -0.5009 H 0 0 0 0 0 0 4.9148 8.6575 -0.8852 H 0 0 0 0 0 0 4.4750 8.9988 -3.3447 H 0 0 0 0 0 0 3.2432 10.1694 -2.9646 H 0 0 0 0 0 0 4.0575 12.6947 -2.2625 H 0 0 0 0 0 0 7.0956 8.5769 -2.9323 H 0 0 0 0 0 0 10.5462 11.1743 -2.8406 H 0 0 0 0 0 0 9.0744 13.1187 -2.5265 H 0 0 0 0 0 0 11.3764 9.2967 -4.0051 H 0 0 0 0 0 0 11.4834 9.0934 -2.2392 H 0 0 0 0 0 0 11.5017 7.6896 -3.2998 H 0 0 0 0 0 0 -0.8297 4.3016 -4.5048 H 0 0 0 0 0 0 -1.7286 5.8283 -4.5821 H 0 0 0 0 0 0 0.1476 5.6133 -6.7606 H 0 0 0 0 0 0 -0.1659 8.0246 -5.6039 H 0 0 0 0 0 0 -1.1547 8.3714 -3.2716 H 0 0 0 0 0 0 1.0794 5.0499 -1.5842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 36 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC01631658 > 12_R_40_13_30_11 > 30_R_36_39_12_31 > 31_R_38_30_33_32 > 33_R_37_31_35_34 > 29.7777 > 0.000105732 > 1 > 12_R_40_13_30_11 > 30_R_36_39_12_31 > 31_R_38_30_33_32 > 33_R_37_31_35_34 $$$$ ZINC01740673 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.4578 10.0460 5.5669 C 0 0 0 0 0 0 -8.1802 8.9375 4.5645 C 0 0 0 0 0 0 -8.7622 7.6670 4.7829 C 0 0 0 0 0 0 -8.5339 6.6092 3.8817 C 0 0 0 0 0 0 -7.7218 6.8340 2.7536 C 0 0 0 0 0 0 -7.1292 8.0875 2.5141 C 0 0 0 0 0 0 -7.3603 9.1424 3.4197 C 0 0 0 0 0 0 -6.5587 10.7197 3.0681 S 0 0 0 0 0 0 -5.8028 10.6216 1.8110 O 0 0 0 0 0 0 -7.5398 11.7980 3.2579 O 0 0 0 0 0 0 -5.3905 10.8606 4.3334 N 0 0 0 0 0 0 -4.2381 9.9547 4.2636 C 0 0 0 0 0 0 -5.0513 12.2243 4.7549 C 0 0 0 0 0 0 -7.4702 5.7310 1.8148 C 0 0 0 0 0 0 -8.5282 5.0625 1.0140 C 0 0 0 0 0 0 -9.8751 5.4943 1.0571 C 0 0 0 0 0 0 -10.8587 4.8464 0.2854 C 0 0 0 0 0 0 -10.5056 3.7648 -0.5419 C 0 0 0 0 0 0 -9.1668 3.3339 -0.6022 C 0 0 0 0 0 0 -8.1725 3.9786 0.1702 C 0 0 0 0 0 0 -6.7345 3.5579 0.1133 C 0 0 0 0 0 0 -6.3867 2.5497 -0.6221 N 0 0 0 0 0 0 -5.0358 2.2035 -0.6488 C 0 0 0 0 0 0 -4.5295 1.2496 0.2564 C 0 0 0 0 0 0 -3.1652 0.9038 0.2303 C 0 0 0 0 0 0 -2.2878 1.4949 -0.7005 C 0 0 0 0 0 0 -2.8035 2.4448 -1.6171 C 0 0 0 0 0 0 -4.1682 2.7912 -1.5917 C 0 0 0 0 0 0 -0.9699 1.0977 -0.6535 O 0 0 0 0 0 0 -0.0586 1.6808 -1.5856 C 0 0 0 0 0 0 1.3379 1.0973 -1.3600 C 0 0 0 0 0 0 2.3017 1.4885 -2.0066 O 0 0 0 0 0 0 1.4648 0.1506 -0.4376 N 0 0 0 0 0 0 -5.8777 4.3425 0.8908 N 0 0 0 0 0 0 -4.8977 4.0965 0.8519 H 0 0 0 0 0 0 -6.2344 5.3571 1.7023 N 0 0 0 0 0 0 -7.5317 10.4977 5.9210 H 0 0 0 0 0 0 -9.0710 10.8254 5.1138 H 0 0 0 0 0 0 -8.9922 9.6705 6.4396 H 0 0 0 0 0 0 -9.3867 7.4952 5.6481 H 0 0 0 0 0 0 -8.9746 5.6379 4.0598 H 0 0 0 0 0 0 -6.5010 8.2429 1.6485 H 0 0 0 0 0 0 -3.5830 10.2415 3.4394 H 0 0 0 0 0 0 -3.6681 9.9758 5.1926 H 0 0 0 0 0 0 -4.5691 8.9301 4.0920 H 0 0 0 0 0 0 -5.9552 12.7763 5.0156 H 0 0 0 0 0 0 -4.3989 12.2156 5.6280 H 0 0 0 0 0 0 -4.5526 12.7546 3.9424 H 0 0 0 0 0 0 -10.1686 6.3294 1.6757 H 0 0 0 0 0 0 -11.8849 5.1827 0.3248 H 0 0 0 0 0 0 -11.2590 3.2683 -1.1367 H 0 0 0 0 0 0 -8.9054 2.5077 -1.2482 H 0 0 0 0 0 0 -5.1884 0.7809 0.9733 H 0 0 0 0 0 0 -2.7892 0.1728 0.9304 H 0 0 0 0 0 0 -2.1768 2.9214 -2.3551 H 0 0 0 0 0 0 -4.5507 3.5118 -2.3007 H 0 0 0 0 0 0 -0.0098 2.7629 -1.4551 H 0 0 0 0 0 0 -0.3624 1.4665 -2.6114 H 0 0 0 0 0 0 2.3694 -0.2549 -0.2665 H 0 0 0 0 0 0 0.6335 -0.1273 0.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 36 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC01740673 > 7.65085 > 8.64475e-05 > 1 $$$$ ZINC01749949 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.2328 9.4361 4.1028 C 0 0 0 0 0 0 -4.6204 10.0009 2.9663 C 0 0 0 0 0 0 -5.2672 9.9436 1.7159 C 0 0 0 0 0 0 -6.5219 9.3100 1.6016 C 0 0 0 0 0 0 -7.1432 8.7623 2.7419 C 0 0 0 0 0 0 -6.4952 8.8199 3.9916 C 0 0 0 0 0 0 -7.2129 9.2633 0.3056 C 0 0 0 0 0 0 -6.8370 8.4304 -0.7060 C 0 0 0 0 0 0 -7.5778 8.4845 -1.9767 C 0 0 0 0 0 0 -7.3428 7.7787 -2.9568 O 0 0 0 0 0 0 -8.5802 9.3841 -2.0247 N 0 0 0 0 0 0 -9.0877 9.4240 -2.8910 H 0 0 0 0 0 0 -8.9176 10.2139 -0.9618 C 0 0 0 0 0 0 -8.2739 10.1646 0.1534 N 0 0 0 0 0 0 -9.9703 11.0622 -1.2118 N 0 0 0 0 0 0 -5.6792 7.4399 -0.5957 C 0 0 0 0 0 0 -6.1134 6.1003 0.0215 C 0 0 0 0 0 0 -4.9569 5.1023 0.1319 C 0 0 0 0 0 0 -5.4520 3.9032 0.7108 O 0 0 0 0 0 0 -4.5839 2.8470 0.8723 C 0 0 0 0 0 0 -5.1172 1.6650 1.4189 C 0 0 0 0 0 0 -4.3079 0.5311 1.6180 C 0 0 0 0 0 0 -2.9428 0.5556 1.2646 C 0 0 0 0 0 0 -2.3969 1.7468 0.7286 C 0 0 0 0 0 0 -3.2103 2.8795 0.5313 C 0 0 0 0 0 0 -2.1883 -0.6257 1.5070 N 0 0 0 0 0 0 -1.0078 -0.9917 0.9795 C 0 0 0 0 0 0 -0.3515 -0.3378 0.1701 O 0 0 0 0 0 0 -0.4308 -2.3372 1.4063 C 0 0 0 0 0 0 0.4951 -3.5105 -0.5829 C 0 0 0 0 0 0 1.7091 -3.5817 -1.5257 C 0 0 0 0 0 0 2.9768 -3.9997 -0.7669 C 0 0 0 0 0 0 3.2136 -3.0642 0.4275 C 0 0 0 0 0 0 1.9749 -2.9956 1.3388 C 0 0 0 0 0 0 -4.7391 9.4853 5.0627 H 0 0 0 0 0 0 -3.6588 10.4852 3.0547 H 0 0 0 0 0 0 -4.8052 10.3866 0.8457 H 0 0 0 0 0 0 -8.1161 8.3007 2.6546 H 0 0 0 0 0 0 -6.9706 8.3982 4.8652 H 0 0 0 0 0 0 -10.4907 11.1317 -2.0719 H 0 0 0 0 0 0 -10.2921 11.7106 -0.5069 H 0 0 0 0 0 0 -4.8770 7.8740 -0.0011 H 0 0 0 0 0 0 -5.2437 7.2722 -1.5820 H 0 0 0 0 0 0 -6.9094 5.6611 -0.5814 H 0 0 0 0 0 0 -6.5348 6.2713 1.0129 H 0 0 0 0 0 0 -4.1646 5.5223 0.7538 H 0 0 0 0 0 0 -4.5473 4.9038 -0.8599 H 0 0 0 0 0 0 -6.1637 1.6338 1.6864 H 0 0 0 0 0 0 -4.7595 -0.3549 2.0392 H 0 0 0 0 0 0 -1.3538 1.8294 0.4650 H 0 0 0 0 0 0 -2.7543 3.7661 0.1180 H 0 0 0 0 0 0 -2.6418 -1.2836 2.1230 H 0 0 0 0 0 0 -0.1659 -2.2667 2.4626 H 0 0 0 0 0 0 -1.1775 -3.1273 1.3105 H 0 0 0 0 0 0 0.2465 -4.5092 -0.2189 H 0 0 0 0 0 0 -0.3725 -3.1513 -1.1399 H 0 0 0 0 0 0 1.8675 -2.6130 -2.0039 H 0 0 0 0 0 0 1.5121 -4.2875 -2.3350 H 0 0 0 0 0 0 3.8392 -3.9810 -1.4363 H 0 0 0 0 0 0 2.8828 -5.0311 -0.4214 H 0 0 0 0 0 0 3.4673 -2.0654 0.0669 H 0 0 0 0 0 0 4.0788 -3.4057 0.9991 H 0 0 0 0 0 0 2.1572 -2.2707 2.1344 H 0 0 0 0 0 0 1.8097 -3.9610 1.8209 H 0 0 0 0 0 0 0.7641 -2.6084 0.5685 N 0 3 0 0 0 0 0.9313 -1.6849 0.1687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC01749949 > -3.63236 > 9.56042e-05 > 1 $$$$ ZINC01760987 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.9181 1.4060 4.7009 C 0 0 0 0 0 0 -0.0998 0.3018 4.0292 C 0 0 0 0 0 0 -0.5916 0.1269 2.7045 O 0 0 0 0 0 0 0.1107 -0.7575 1.8826 C 0 0 1 0 0 0 -0.4686 -0.7708 0.6230 O 0 0 0 0 0 0 0.2568 0.1447 -0.1692 C 0 0 1 0 0 0 0.2952 -0.1661 -1.2137 H 0 0 0 0 0 0 -0.2012 1.6051 -0.0384 C 0 0 1 0 0 0 -0.6058 1.7990 0.9539 H 0 0 0 0 0 0 1.0194 2.3166 -0.1978 O 0 0 0 0 0 0 2.0445 1.6225 0.4440 C 0 0 2 0 0 0 3.0089 1.8070 -0.0325 H 0 0 0 0 0 0 1.6328 0.1341 0.4577 C 0 0 1 0 0 0 2.3421 -0.4679 -0.1108 H 0 0 0 0 0 0 1.4424 -0.4086 1.7556 O 0 0 0 0 0 0 2.2057 2.1813 1.8175 N 0 0 0 0 0 0 1.4546 3.1327 2.4782 C 0 0 0 0 0 0 1.8631 3.4285 3.6865 N 0 0 0 0 0 0 2.9937 2.6384 3.8494 C 0 0 0 0 0 0 3.2275 1.8667 2.6817 C 0 0 0 0 0 0 4.2591 0.9980 2.4800 N 0 0 0 0 0 0 5.0528 0.9292 3.5543 C 0 0 0 0 0 0 4.9472 1.5857 4.7159 N 0 0 0 0 0 0 3.9283 2.4518 4.8950 C 0 0 0 0 0 0 3.8502 3.0990 6.0604 N 0 0 0 0 0 0 -1.2069 2.0417 -1.1115 C 0 0 0 0 0 0 -1.7767 3.2848 -0.7470 O 0 0 0 0 0 0 0.0216 -2.1913 2.4295 C 0 0 0 0 0 0 -1.3674 -2.5309 2.6731 N 0 0 0 0 0 0 -1.7632 -3.7421 3.1806 C 0 0 0 0 0 0 -1.0263 -4.6789 3.4784 O 0 0 0 0 0 0 -3.0888 -3.7354 3.3024 O 0 0 0 0 0 0 -3.7388 -4.8888 3.8126 C 0 0 0 0 0 0 -5.2420 -4.7038 3.8993 C 0 0 0 0 0 0 -5.7826 -3.5234 4.4520 C 0 0 0 0 0 0 -7.1786 -3.3600 4.5474 C 0 0 0 0 0 0 -8.0392 -4.3791 4.0950 C 0 0 0 0 0 0 -7.5033 -5.5619 3.5492 C 0 0 0 0 0 0 -6.1070 -5.7249 3.4538 C 0 0 0 0 0 0 -0.5623 1.5906 5.7146 H 0 0 0 0 0 0 -0.8425 2.3417 4.1475 H 0 0 0 0 0 0 -1.9720 1.1341 4.7573 H 0 0 0 0 0 0 -0.1971 -0.6144 4.6110 H 0 0 0 0 0 0 0.9553 0.5739 4.0222 H 0 0 0 0 0 0 0.5858 3.6025 2.0339 H 0 0 0 0 0 0 5.8924 0.2522 3.4762 H 0 0 0 0 0 0 3.0968 3.7587 6.1869 H 0 0 0 0 0 0 4.5454 2.9356 6.7694 H 0 0 0 0 0 0 -0.7322 2.1090 -2.0913 H 0 0 0 0 0 0 -2.0103 1.3071 -1.1857 H 0 0 0 0 0 0 -2.3653 3.5684 -1.4306 H 0 0 0 0 0 0 0.4571 -2.8771 1.7017 H 0 0 0 0 0 0 0.6066 -2.2821 3.3450 H 0 0 0 0 0 0 -2.0774 -1.8423 2.4746 H 0 0 0 0 0 0 -3.5123 -5.7451 3.1754 H 0 0 0 0 0 0 -3.3565 -5.1163 4.8088 H 0 0 0 0 0 0 -5.1235 -2.7414 4.8011 H 0 0 0 0 0 0 -7.5884 -2.4533 4.9684 H 0 0 0 0 0 0 -9.1100 -4.2543 4.1685 H 0 0 0 0 0 0 -8.1633 -6.3449 3.2045 H 0 0 0 0 0 0 -5.7015 -6.6353 3.0365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M END > ZINC01760987 > 4_S_15_5_3_28 > 6_S_5_13_8_7 > 8_S_10_6_26_9 > 11_R_10_16_13_12 > 13_S_15_11_6_14 > -44.9725 > 6.81562e-05 > 1 > 4_S_15_5_3_28 > 6_S_5_13_8_7 > 8_S_10_6_26_9 > 11_R_10_16_13_12 > 13_S_15_11_6_14 $$$$ ZINC01764494 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.5174 3.6501 -0.3247 C 0 0 0 0 0 0 -0.2922 3.1554 -1.5120 C 0 0 0 0 0 0 -0.3076 1.7686 -1.7898 C 0 0 0 0 0 0 -1.0389 1.2643 -2.8828 C 0 0 0 0 0 0 -1.7573 2.1599 -3.6984 C 0 0 0 0 0 0 -1.7722 3.5413 -3.4329 C 0 0 0 0 0 0 -1.0351 4.0412 -2.3407 C 0 0 0 0 0 0 -1.0465 5.8268 -2.0866 S 0 0 0 0 0 0 -1.2227 6.1287 -0.6600 O 0 0 0 0 0 0 -1.9182 6.4455 -3.0958 O 0 0 0 0 0 0 0.5604 6.2764 -2.4911 N 0 0 1 0 0 0 0.9964 6.1979 -3.8873 C 0 0 0 0 0 0 1.0109 7.5994 -4.5119 C 0 0 0 0 0 0 2.3662 5.5110 -3.9529 C 0 0 0 0 0 0 -2.5136 1.6428 -4.8491 C 0 0 0 0 0 0 -2.2539 2.0369 -6.2588 C 0 0 0 0 0 0 -1.1902 2.9047 -6.6039 C 0 0 0 0 0 0 -0.9640 3.2606 -7.9473 C 0 0 0 0 0 0 -1.7931 2.7471 -8.9609 C 0 0 0 0 0 0 -2.8457 1.8723 -8.6319 C 0 0 0 0 0 0 -3.0811 1.5108 -7.2847 C 0 0 0 0 0 0 -4.1814 0.5665 -6.9035 C 0 0 0 0 0 0 -4.9759 0.1016 -7.8150 N 0 0 0 0 0 0 -5.9864 -0.7717 -7.4117 C 0 0 0 0 0 0 -5.8017 -2.1638 -7.5249 C 0 0 0 0 0 0 -6.8153 -3.0528 -7.1182 C 0 0 0 0 0 0 -8.0369 -2.5577 -6.5976 C 0 0 0 0 0 0 -8.2177 -1.1638 -6.4997 C 0 0 0 0 0 0 -7.2053 -0.2745 -6.9065 C 0 0 0 0 0 0 -9.0796 -3.3524 -6.1757 O 0 0 0 0 0 0 -8.9251 -4.7690 -6.2685 C 0 0 0 0 0 0 -10.1946 -5.4513 -5.7541 C 0 0 0 0 0 0 -10.2809 -6.6718 -5.6976 O 0 0 0 0 0 0 -11.1982 -4.6704 -5.3720 N 0 0 0 0 0 0 -4.2270 0.2622 -5.5399 N 0 0 0 0 0 0 -4.9468 -0.3890 -5.2565 H 0 0 0 0 0 0 -3.4471 0.7868 -4.5747 N 0 0 0 0 0 0 -0.1427 4.0378 0.4518 H 0 0 0 0 0 0 1.1105 2.8487 0.1160 H 0 0 0 0 0 0 1.2057 4.4415 -0.6201 H 0 0 0 0 0 0 0.2436 1.0807 -1.1646 H 0 0 0 0 0 0 -1.0467 0.2032 -3.0912 H 0 0 0 0 0 0 -2.3362 4.2164 -4.0607 H 0 0 0 0 0 0 0.7628 7.1773 -2.0616 H 0 0 0 0 0 0 0.2848 5.5848 -4.4436 H 0 0 0 0 0 0 1.7105 8.2629 -4.0023 H 0 0 0 0 0 0 1.3029 7.5561 -5.5617 H 0 0 0 0 0 0 0.0220 8.0590 -4.4705 H 0 0 0 0 0 0 2.3245 4.5100 -3.5213 H 0 0 0 0 0 0 2.7052 5.4085 -4.9843 H 0 0 0 0 0 0 3.1246 6.0756 -3.4094 H 0 0 0 0 0 0 -0.5329 3.3033 -5.8461 H 0 0 0 0 0 0 -0.1518 3.9265 -8.2013 H 0 0 0 0 0 0 -1.6206 3.0184 -9.9927 H 0 0 0 0 0 0 -3.4716 1.4776 -9.4198 H 0 0 0 0 0 0 -4.8769 -2.5537 -7.9257 H 0 0 0 0 0 0 -6.6284 -4.1105 -7.2214 H 0 0 0 0 0 0 -9.1460 -0.7706 -6.1126 H 0 0 0 0 0 0 -7.3660 0.7916 -6.8310 H 0 0 0 0 0 0 -8.7617 -5.0746 -7.3031 H 0 0 0 0 0 0 -8.0797 -5.1071 -5.6672 H 0 0 0 0 0 0 -11.0650 -3.6722 -5.4412 H 0 0 0 0 0 0 -12.0471 -5.0877 -5.0298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 37 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC01764494 > 2.84791 > 0.000115831 > 1 > 11_R_8_12_44 $$$$ ZINC01782993 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.0394 5.7648 0.9782 C 0 0 0 0 0 0 -0.5707 4.6122 0.1970 C 0 0 0 0 0 0 -0.5133 3.3161 0.7610 C 0 0 0 0 0 0 -1.0551 2.2104 0.0780 C 0 0 0 0 0 0 -1.6512 2.4081 -1.1822 C 0 0 0 0 0 0 -1.7271 3.6870 -1.7625 C 0 0 0 0 0 0 -1.1879 4.7922 -1.0734 C 0 0 0 0 0 0 -1.3476 6.4058 -1.8669 S 0 0 0 0 0 0 -2.1375 6.2629 -3.0985 O 0 0 0 0 0 0 -0.0143 7.0213 -1.9077 O 0 0 0 0 0 0 -2.2752 7.3355 -0.7417 N 0 0 1 0 0 0 -3.7355 7.2651 -0.5488 C 0 0 0 0 0 0 -4.2265 5.8071 -0.4780 C 0 0 0 0 0 0 -4.0506 7.9640 0.7850 C 0 0 0 0 0 0 -4.4368 8.0191 -1.6930 C 0 0 0 0 0 0 -2.2312 1.2598 -1.8958 C 0 0 0 0 0 0 -1.7854 0.7994 -3.2371 C 0 0 0 0 0 0 -0.7032 1.4129 -3.9120 C 0 0 0 0 0 0 -0.2999 0.9562 -5.1814 C 0 0 0 0 0 0 -0.9683 -0.1232 -5.7868 C 0 0 0 0 0 0 -2.0379 -0.7501 -5.1203 C 0 0 0 0 0 0 -2.4508 -0.2966 -3.8455 C 0 0 0 0 0 0 -3.5746 -0.9541 -3.1024 C 0 0 0 0 0 0 -4.2208 -1.9358 -3.6473 N 0 0 0 0 0 0 -5.2567 -2.5153 -2.9147 C 0 0 0 0 0 0 -5.0068 -3.6369 -2.0988 C 0 0 0 0 0 0 -6.0488 -4.2232 -1.3548 C 0 0 0 0 0 0 -7.3631 -3.6973 -1.4241 C 0 0 0 0 0 0 -7.6058 -2.5834 -2.2522 C 0 0 0 0 0 0 -6.5647 -1.9969 -2.9962 C 0 0 0 0 0 0 -8.4399 -4.2056 -0.7321 O 0 0 0 0 0 0 -8.2212 -5.3316 0.1186 C 0 0 0 0 0 0 -9.5416 -5.7278 0.7827 C 0 0 0 0 0 0 -9.5907 -6.6302 1.6094 O 0 0 0 0 0 0 -10.6314 -5.0571 0.4283 N 0 0 0 0 0 0 -3.8112 -0.4193 -1.8328 N 0 0 0 0 0 0 -4.5526 -0.8562 -1.3021 H 0 0 0 0 0 0 -3.1818 0.6336 -1.2760 N 0 0 0 0 0 0 -0.7303 6.4594 1.3113 H 0 0 0 0 0 0 0.5615 5.4071 1.8661 H 0 0 0 0 0 0 0.7693 6.3059 0.3762 H 0 0 0 0 0 0 -0.0517 3.1596 1.7256 H 0 0 0 0 0 0 -1.0124 1.2230 0.5171 H 0 0 0 0 0 0 -2.2023 3.8278 -2.7229 H 0 0 0 0 0 0 -1.7271 7.6370 0.0598 H 0 0 0 0 0 0 -3.7087 5.2392 0.2956 H 0 0 0 0 0 0 -5.2923 5.7645 -0.2500 H 0 0 0 0 0 0 -4.0925 5.2883 -1.4273 H 0 0 0 0 0 0 -3.7185 9.0033 0.7812 H 0 0 0 0 0 0 -5.1231 7.9702 0.9846 H 0 0 0 0 0 0 -3.5684 7.4646 1.6263 H 0 0 0 0 0 0 -4.2779 7.5383 -2.6581 H 0 0 0 0 0 0 -5.5147 8.0662 -1.5355 H 0 0 0 0 0 0 -4.0731 9.0438 -1.7783 H 0 0 0 0 0 0 -0.1667 2.2371 -3.4663 H 0 0 0 0 0 0 0.5248 1.4344 -5.6905 H 0 0 0 0 0 0 -0.6592 -0.4748 -6.7609 H 0 0 0 0 0 0 -2.5395 -1.5832 -5.5921 H 0 0 0 0 0 0 -4.0102 -4.0513 -2.0429 H 0 0 0 0 0 0 -5.8105 -5.0794 -0.7428 H 0 0 0 0 0 0 -8.6033 -2.1759 -2.3220 H 0 0 0 0 0 0 -6.7717 -1.1474 -3.6315 H 0 0 0 0 0 0 -7.8512 -6.1840 -0.4533 H 0 0 0 0 0 0 -7.4961 -5.0935 0.8983 H 0 0 0 0 0 0 -10.5254 -4.3227 -0.2561 H 0 0 0 0 0 0 -11.5156 -5.2947 0.8450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 38 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC01782993 > 4.89881 > 6.84965e-05 > 1 > 11_R_8_12_45 $$$$ ZINC01811506 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -3.4151 12.9373 0.1625 C 0 0 0 0 0 0 -4.3099 11.7203 0.4258 C 0 0 0 0 0 0 -4.2769 11.3530 1.8497 N 0 0 0 0 0 0 -3.2090 10.4405 2.2949 C 0 0 0 0 0 0 -3.6041 8.9666 2.1316 C 0 0 0 0 0 0 -5.5179 11.9003 2.9392 S 0 0 0 0 0 0 -6.0500 13.1554 2.3893 O 0 0 0 0 0 0 -4.9432 11.8648 4.2921 O 0 0 0 0 0 0 -6.8351 10.6637 2.8443 C 0 0 0 0 0 0 -6.8562 9.7602 1.7617 C 0 0 0 0 0 0 -7.8627 8.7799 1.6973 C 0 0 0 0 0 0 -8.8553 8.6806 2.6908 C 0 0 0 0 0 0 -8.8444 9.5962 3.7604 C 0 0 0 0 0 0 -7.8433 10.5918 3.8445 C 0 0 0 0 0 0 -7.8793 11.5651 5.0114 C 0 0 0 0 0 0 -7.8533 7.8228 0.5805 C 0 0 0 0 0 0 -8.9630 7.6677 -0.3959 C 0 0 0 0 0 0 -10.1089 8.4971 -0.3559 C 0 0 0 0 0 0 -11.1438 8.3333 -1.2966 C 0 0 0 0 0 0 -11.0414 7.3440 -2.2914 C 0 0 0 0 0 0 -9.9005 6.5217 -2.3497 C 0 0 0 0 0 0 -8.8566 6.6789 -1.4082 C 0 0 0 0 0 0 -7.6188 5.8344 -1.4568 C 0 0 0 0 0 0 -7.5107 4.8990 -2.3464 N 0 0 0 0 0 0 -6.3387 4.1424 -2.3520 C 0 0 0 0 0 0 -6.2065 3.0200 -1.5093 C 0 0 0 0 0 0 -5.0185 2.2650 -1.5179 C 0 0 0 0 0 0 -3.9499 2.6093 -2.3693 C 0 0 0 0 0 0 -4.0923 3.7305 -3.2244 C 0 0 0 0 0 0 -5.2803 4.4866 -3.2163 C 0 0 0 0 0 0 -2.8258 1.8159 -2.3105 O 0 0 0 0 0 0 -1.7267 2.1438 -3.1612 C 0 0 0 0 0 0 -0.5939 1.1404 -2.9345 C 0 0 0 0 0 0 0.4811 1.2564 -3.5098 O 0 0 0 0 0 0 -0.8206 0.1398 -2.0916 N 0 0 0 0 0 0 -6.6587 6.1707 -0.4981 N 0 0 0 0 0 0 -5.8066 5.6268 -0.5198 H 0 0 0 0 0 0 -6.7830 7.0998 0.4692 N 0 0 0 0 0 0 -2.3746 12.7332 0.4145 H 0 0 0 0 0 0 -3.4524 13.2274 -0.8876 H 0 0 0 0 0 0 -3.7398 13.7947 0.7536 H 0 0 0 0 0 0 -3.9945 10.8748 -0.1862 H 0 0 0 0 0 0 -5.3355 11.9534 0.1353 H 0 0 0 0 0 0 -2.2989 10.6455 1.7304 H 0 0 0 0 0 0 -2.9649 10.6472 3.3378 H 0 0 0 0 0 0 -4.4496 8.7088 2.7692 H 0 0 0 0 0 0 -3.8691 8.7294 1.1012 H 0 0 0 0 0 0 -2.7772 8.3157 2.4159 H 0 0 0 0 0 0 -6.1056 9.8053 0.9902 H 0 0 0 0 0 0 -9.6157 7.9135 2.6388 H 0 0 0 0 0 0 -9.6084 9.5273 4.5217 H 0 0 0 0 0 0 -7.0918 11.3295 5.7281 H 0 0 0 0 0 0 -7.7377 12.5912 4.6697 H 0 0 0 0 0 0 -8.8336 11.5237 5.5366 H 0 0 0 0 0 0 -10.2061 9.2717 0.3902 H 0 0 0 0 0 0 -12.0158 8.9705 -1.2573 H 0 0 0 0 0 0 -11.8342 7.2185 -3.0151 H 0 0 0 0 0 0 -9.8286 5.7710 -3.1240 H 0 0 0 0 0 0 -7.0180 2.7354 -0.8547 H 0 0 0 0 0 0 -4.9287 1.4084 -0.8665 H 0 0 0 0 0 0 -3.3082 4.0322 -3.9017 H 0 0 0 0 0 0 -5.3791 5.3355 -3.8777 H 0 0 0 0 0 0 -1.3535 3.1458 -2.9438 H 0 0 0 0 0 0 -2.0222 2.1019 -4.2106 H 0 0 0 0 0 0 -0.0963 -0.5376 -1.9224 H 0 0 0 0 0 0 -1.7257 0.0999 -1.6465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 38 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC01811506 > 7.92571 > 7.14591e-05 > 1 $$$$ ZINC01814861 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4497 6.3508 -4.7560 C 0 0 0 0 0 0 1.0093 6.0332 -4.3420 C 0 0 0 0 0 0 0.7910 6.3907 -2.9408 N 0 0 1 0 0 0 -0.7864 6.2636 -2.2756 S 0 0 0 0 0 0 -0.7062 6.7759 -0.9015 O 0 0 0 0 0 0 -1.7087 6.8625 -3.2509 O 0 0 0 0 0 0 -1.0507 4.4795 -2.2305 C 0 0 0 0 0 0 -1.9280 3.9399 -3.1928 C 0 0 0 0 0 0 -2.1396 2.5495 -3.2302 C 0 0 0 0 0 0 -1.5059 1.6882 -2.3137 C 0 0 0 0 0 0 -0.6336 2.2323 -1.3513 C 0 0 0 0 0 0 -0.3931 3.6253 -1.3013 C 0 0 0 0 0 0 0.5512 4.1571 -0.2354 C 0 0 0 0 0 0 -3.0543 1.9880 -4.2371 C 0 0 0 0 0 0 -2.8670 2.1296 -5.7055 C 0 0 0 0 0 0 -1.7289 2.7698 -6.2518 C 0 0 0 0 0 0 -1.5744 2.8885 -7.6463 C 0 0 0 0 0 0 -2.5512 2.3615 -8.5103 C 0 0 0 0 0 0 -3.6805 1.7100 -7.9798 C 0 0 0 0 0 0 -3.8445 1.5880 -6.5801 C 0 0 0 0 0 0 -5.0258 0.8825 -5.9848 C 0 0 0 0 0 0 -5.9534 0.4132 -6.7578 N 0 0 0 0 0 0 -7.0315 -0.2338 -6.1535 C 0 0 0 0 0 0 -7.0316 -1.6382 -6.0293 C 0 0 0 0 0 0 -8.1150 -2.2965 -5.4171 C 0 0 0 0 0 0 -9.2148 -1.5555 -4.9343 C 0 0 0 0 0 0 -9.2173 -0.1501 -5.0625 C 0 0 0 0 0 0 -8.1333 0.5067 -5.6751 C 0 0 0 0 0 0 -10.3985 -2.2700 -4.2899 C 0 0 0 0 0 0 -11.4833 -2.6749 -5.2990 C 0 0 0 0 0 0 -12.4806 -3.2795 -4.9266 O 0 0 0 0 0 0 -11.3222 -2.3583 -6.5800 N 0 0 0 0 0 0 -4.9931 0.7894 -4.5906 N 0 0 0 0 0 0 -5.7691 0.3011 -4.1632 H 0 0 0 0 0 0 -4.0681 1.3279 -3.7725 N 0 0 0 0 0 0 3.1718 5.7847 -4.1670 H 0 0 0 0 0 0 2.6137 6.1040 -5.8055 H 0 0 0 0 0 0 2.6700 7.4119 -4.6309 H 0 0 0 0 0 0 0.7946 4.9738 -4.4865 H 0 0 0 0 0 0 0.3083 6.5916 -4.9656 H 0 0 0 0 0 0 1.4924 6.0466 -2.2899 H 0 0 0 0 0 0 -2.4298 4.5921 -3.8936 H 0 0 0 0 0 0 -1.6887 0.6227 -2.3440 H 0 0 0 0 0 0 -0.1530 1.5693 -0.6458 H 0 0 0 0 0 0 -0.0079 4.7014 0.5268 H 0 0 0 0 0 0 1.0856 3.3481 0.2632 H 0 0 0 0 0 0 1.2965 4.8278 -0.6602 H 0 0 0 0 0 0 -0.9597 3.1728 -5.6112 H 0 0 0 0 0 0 -0.7045 3.3826 -8.0548 H 0 0 0 0 0 0 -2.4341 2.4511 -9.5810 H 0 0 0 0 0 0 -4.4207 1.3019 -8.6534 H 0 0 0 0 0 0 -6.1963 -2.2133 -6.4033 H 0 0 0 0 0 0 -8.1015 -3.3737 -5.3286 H 0 0 0 0 0 0 -10.0545 0.4300 -4.7003 H 0 0 0 0 0 0 -8.1468 1.5829 -5.7772 H 0 0 0 0 0 0 -10.0516 -3.1648 -3.7717 H 0 0 0 0 0 0 -10.8489 -1.6290 -3.5312 H 0 0 0 0 0 0 -10.4877 -1.8612 -6.8580 H 0 0 0 0 0 0 -12.0347 -2.6238 -7.2397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 35 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC01814861 > 7.00964 > 0.000119093 > 1 > 3_S_4_2_41 $$$$ ZINC01821508 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.2256 3.9974 -0.0893 C 0 0 0 0 0 0 -0.7382 3.6362 -1.2080 C 0 0 0 0 0 0 -1.0205 2.2691 -1.4360 C 0 0 0 0 0 0 -1.9149 1.8801 -2.4519 C 0 0 0 0 0 0 -2.5282 2.8712 -3.2424 C 0 0 0 0 0 0 -2.2736 4.2383 -3.0282 C 0 0 0 0 0 0 -1.3749 4.6226 -2.0125 C 0 0 0 0 0 0 -1.0614 6.3896 -1.8242 S 0 0 0 0 0 0 -0.9645 6.7143 -0.3952 O 0 0 0 0 0 0 -1.9681 7.1364 -2.7077 O 0 0 0 0 0 0 0.5157 6.5642 -2.4749 N 0 0 2 0 0 0 0.7178 6.3999 -3.9139 C 0 0 0 0 0 0 -3.4686 2.4718 -4.3016 C 0 0 0 0 0 0 -3.2863 2.7900 -5.7425 C 0 0 0 0 0 0 -2.1312 3.4566 -6.2166 C 0 0 0 0 0 0 -1.9818 3.7437 -7.5870 C 0 0 0 0 0 0 -2.9812 3.3607 -8.4996 C 0 0 0 0 0 0 -4.1283 2.6849 -8.0426 C 0 0 0 0 0 0 -4.2872 2.3940 -6.6674 C 0 0 0 0 0 0 -5.4878 1.6587 -6.1523 C 0 0 0 0 0 0 -6.4346 1.3192 -6.9686 N 0 0 0 0 0 0 -7.5331 0.6392 -6.4421 C 0 0 0 0 0 0 -7.5967 -0.7660 -6.5218 C 0 0 0 0 0 0 -8.7005 -1.4608 -5.9908 C 0 0 0 0 0 0 -9.7649 -0.7544 -5.3770 C 0 0 0 0 0 0 -9.6986 0.6516 -5.3131 C 0 0 0 0 0 0 -8.5959 1.3469 -5.8440 C 0 0 0 0 0 0 -10.8799 -1.3511 -4.8316 O 0 0 0 0 0 0 -10.9742 -2.7750 -4.8854 C 0 0 0 0 0 0 -12.2833 -3.2206 -4.2302 C 0 0 0 0 0 0 -12.5645 -4.4072 -4.1165 O 0 0 0 0 0 0 -13.1023 -2.2724 -3.7903 N 0 0 0 0 0 0 -5.4499 1.3923 -4.7807 N 0 0 0 0 0 0 -6.2386 0.8802 -4.4087 H 0 0 0 0 0 0 -4.5016 1.7931 -3.9120 N 0 0 0 0 0 0 -0.3145 4.4517 0.7424 H 0 0 0 0 0 0 0.7394 3.1155 0.2943 H 0 0 0 0 0 0 0.9876 4.6976 -0.4282 H 0 0 0 0 0 0 -0.5562 1.5064 -0.8269 H 0 0 0 0 0 0 -2.1305 0.8333 -2.6175 H 0 0 0 0 0 0 -2.7606 4.9901 -3.6331 H 0 0 0 0 0 0 1.2109 6.1129 -1.8852 H 0 0 0 0 0 0 0.5065 5.3739 -4.2159 H 0 0 0 0 0 0 0.0542 7.0690 -4.4643 H 0 0 0 0 0 0 1.7471 6.6413 -4.1795 H 0 0 0 0 0 0 -1.3451 3.7513 -5.5386 H 0 0 0 0 0 0 -1.0986 4.2565 -7.9400 H 0 0 0 0 0 0 -2.8683 3.5796 -9.5519 H 0 0 0 0 0 0 -4.8862 2.3886 -8.7540 H 0 0 0 0 0 0 -6.7943 -1.3157 -6.9927 H 0 0 0 0 0 0 -8.7050 -2.5368 -6.0729 H 0 0 0 0 0 0 -10.5054 1.2050 -4.8559 H 0 0 0 0 0 0 -8.5673 2.4260 -5.7925 H 0 0 0 0 0 0 -10.9663 -3.1256 -5.9186 H 0 0 0 0 0 0 -10.1425 -3.2392 -4.3532 H 0 0 0 0 0 0 -12.8132 -1.3129 -3.9116 H 0 0 0 0 0 0 -13.9716 -2.5322 -3.3557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 35 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC01821508 > 2.5162 > 0.00010717 > 1 > 11_S_8_12_42 $$$$ ZINC01821865 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.5242 9.2488 3.9019 C 0 0 0 0 0 0 3.7273 8.0834 4.5006 C 0 0 0 0 0 0 3.9479 6.7666 3.7486 C 0 0 0 0 0 0 3.1670 5.7599 4.3747 O 0 0 0 0 0 0 3.1792 4.4924 3.8356 C 0 0 0 0 0 0 2.3501 3.5314 4.4473 C 0 0 0 0 0 0 2.2844 2.2147 3.9517 C 0 0 0 0 0 0 3.0466 1.8391 2.8278 C 0 0 0 0 0 0 3.8883 2.7921 2.2186 C 0 0 0 0 0 0 3.9579 4.1083 2.7157 C 0 0 0 0 0 0 2.9565 0.4822 2.2893 C 0 0 0 0 0 0 2.7365 0.0771 0.9359 C 0 0 0 0 0 0 2.7910 -1.2737 1.0227 C 0 0 0 0 0 0 3.0023 -1.6566 2.3163 N 0 0 0 0 0 0 3.0803 -2.6024 2.6640 H 0 0 0 0 0 0 3.0993 -0.5651 3.1089 N 0 0 0 0 0 0 2.6660 -2.0895 -0.0522 O 0 0 0 0 0 0 2.6243 -1.5140 -1.3063 C 0 0 0 0 0 0 2.5510 -0.1664 -1.4886 C 0 0 0 0 0 0 2.4825 0.8371 -0.3342 C 0 0 1 0 0 0 3.2730 1.5678 -0.5064 H 0 0 0 0 0 0 1.1471 1.5681 -0.2478 C 0 0 0 0 0 0 -0.0668 0.8684 -0.4073 C 0 0 0 0 0 0 -1.2948 1.5485 -0.3251 C 0 0 0 0 0 0 -1.3294 2.9403 -0.0659 C 0 0 0 0 0 0 -0.1185 3.6438 0.1193 C 0 0 0 0 0 0 1.1140 2.9526 0.0179 C 0 0 0 0 0 0 -0.2135 4.9942 0.3844 O 0 0 0 0 0 0 0.9168 5.6397 0.9509 C 0 0 0 0 0 0 -2.4924 3.6725 0.0323 O 0 0 0 0 0 0 -3.7399 3.0039 -0.1391 C 0 0 0 0 0 0 -4.8705 4.0234 0.0129 C 0 0 0 0 0 0 -6.0454 3.6917 -0.0912 O 0 0 0 0 0 0 -4.5243 5.2809 0.2622 N 0 0 0 0 0 0 2.5505 0.4082 -2.7963 C 0 0 0 0 0 0 2.5762 0.8436 -3.8693 N 0 0 0 0 0 0 2.6699 -2.4639 -2.3122 N 0 0 0 0 0 0 4.3454 10.1684 4.4598 H 0 0 0 0 0 0 5.5958 9.0484 3.9278 H 0 0 0 0 0 0 4.2408 9.4295 2.8646 H 0 0 0 0 0 0 2.6647 8.3288 4.4945 H 0 0 0 0 0 0 4.0058 7.9521 5.5469 H 0 0 0 0 0 0 5.0048 6.4960 3.7762 H 0 0 0 0 0 0 3.6493 6.8829 2.7054 H 0 0 0 0 0 0 1.7546 3.8097 5.3044 H 0 0 0 0 0 0 1.6420 1.4882 4.4282 H 0 0 0 0 0 0 4.4907 2.5100 1.3684 H 0 0 0 0 0 0 4.6166 4.8041 2.2197 H 0 0 0 0 0 0 -0.0662 -0.1968 -0.5897 H 0 0 0 0 0 0 -2.1994 0.9759 -0.4589 H 0 0 0 0 0 0 2.0484 3.4752 0.1467 H 0 0 0 0 0 0 1.2665 5.1155 1.8404 H 0 0 0 0 0 0 1.7336 5.7218 0.2332 H 0 0 0 0 0 0 0.6419 6.6501 1.2529 H 0 0 0 0 0 0 -3.8062 2.5521 -1.1299 H 0 0 0 0 0 0 -3.8691 2.2233 0.6119 H 0 0 0 0 0 0 -3.5350 5.4794 0.3346 H 0 0 0 0 0 0 -5.2347 5.9842 0.3696 H 0 0 0 0 0 0 2.7155 -3.4517 -2.0999 H 0 0 0 0 0 0 2.6420 -2.2344 -3.2983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 3 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01821865 > 20_R_12_19_22_21 > 31.0053 > 7.18459e-05 > 1 > 20_R_12_19_22_21 $$$$ ZINC01821865 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.2566 9.4229 3.6022 C 0 0 0 0 0 0 3.4933 8.2417 4.2133 C 0 0 0 0 0 0 3.7957 6.9138 3.5109 C 0 0 0 0 0 0 3.0410 5.8921 4.1453 O 0 0 0 0 0 0 3.1183 4.6126 3.6420 C 0 0 0 0 0 0 2.3003 3.6390 4.2479 C 0 0 0 0 0 0 2.3035 2.3072 3.7904 C 0 0 0 0 0 0 3.1252 1.9277 2.7109 C 0 0 0 0 0 0 3.9512 2.8958 2.1054 C 0 0 0 0 0 0 3.9548 4.2267 2.5658 C 0 0 0 0 0 0 3.1114 0.5631 2.2090 C 0 0 0 0 0 0 2.8527 0.0615 0.9654 C 0 0 0 0 0 0 3.0201 -1.3305 1.1263 C 0 0 0 0 0 0 3.3496 -1.6979 2.3531 N 0 0 0 0 0 0 3.6353 -0.4665 3.9968 H 0 0 0 0 0 0 3.3966 -0.5195 3.0154 N 0 0 0 0 0 0 2.8682 -2.2576 0.1310 O 0 0 0 0 0 0 2.5680 -1.7648 -1.1253 C 0 0 0 0 0 0 2.3677 -0.4402 -1.3878 C 0 0 0 0 0 0 2.4510 0.6781 -0.3403 C 0 0 1 0 0 0 3.2253 1.3647 -0.6836 H 0 0 0 0 0 0 1.1500 1.4541 -0.1710 C 0 0 0 0 0 0 -0.0745 0.7706 -0.0288 C 0 0 0 0 0 0 -1.2709 1.4880 0.1473 C 0 0 0 0 0 0 -1.2590 2.9032 0.1968 C 0 0 0 0 0 0 -0.0336 3.5951 0.0708 C 0 0 0 0 0 0 1.1650 2.8632 -0.1198 C 0 0 0 0 0 0 -0.0865 4.9723 0.1414 O 0 0 0 0 0 0 1.1353 5.6885 0.2310 C 0 0 0 0 0 0 -2.3886 3.6723 0.3731 O 0 0 0 0 0 0 -3.6474 3.0185 0.5186 C 0 0 0 0 0 0 -4.7348 4.0787 0.7035 C 0 0 0 0 0 0 -5.9080 3.7662 0.8675 O 0 0 0 0 0 0 -4.3530 5.3504 0.6791 N 0 0 0 0 0 0 2.0849 0.0078 -2.7146 C 0 0 0 0 0 0 1.8836 0.3464 -3.8041 N 0 0 0 0 0 0 2.4982 -2.7823 -2.0633 N 0 0 0 0 0 0 4.0195 10.3502 4.1246 H 0 0 0 0 0 0 5.3346 9.2724 3.6671 H 0 0 0 0 0 0 3.9985 9.5590 2.5516 H 0 0 0 0 0 0 2.4216 8.4388 4.1669 H 0 0 0 0 0 0 3.7437 8.1555 5.2714 H 0 0 0 0 0 0 4.8621 6.6927 3.5787 H 0 0 0 0 0 0 3.5253 6.9848 2.4559 H 0 0 0 0 0 0 1.6555 3.9224 5.0671 H 0 0 0 0 0 0 1.6534 1.5809 4.2563 H 0 0 0 0 0 0 4.5885 2.6138 1.2802 H 0 0 0 0 0 0 4.6047 4.9331 2.0730 H 0 0 0 0 0 0 -0.1025 -0.3100 -0.0444 H 0 0 0 0 0 0 -2.1861 0.9257 0.2494 H 0 0 0 0 0 0 2.1117 3.3699 -0.2189 H 0 0 0 0 0 0 1.7279 5.3579 1.0842 H 0 0 0 0 0 0 1.7242 5.5892 -0.6816 H 0 0 0 0 0 0 0.9217 6.7480 0.3711 H 0 0 0 0 0 0 -3.8826 2.4259 -0.3667 H 0 0 0 0 0 0 -3.6463 2.3622 1.3901 H 0 0 0 0 0 0 -3.3675 5.5316 0.5406 H 0 0 0 0 0 0 -5.0349 6.0799 0.7954 H 0 0 0 0 0 0 2.6526 -3.7449 -1.7921 H 0 0 0 0 0 0 2.2804 -2.6346 -3.0408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 3 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01821865 > 20_R_12_19_22_21 > 30.8525 > 8.77145e-05 > 1 > 20_R_12_19_22_21 $$$$ ZINC01821866 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.6394 5.3533 0.5618 C 0 0 0 0 0 0 9.6801 4.4967 -0.2733 C 0 0 0 0 0 0 8.2138 4.9054 -0.0956 C 0 0 0 0 0 0 7.4133 4.0550 -0.9031 O 0 0 0 0 0 0 6.0463 4.2197 -0.8668 C 0 0 0 0 0 0 5.2782 3.3186 -1.6300 C 0 0 0 0 0 0 3.8723 3.3934 -1.6332 C 0 0 0 0 0 0 3.2110 4.3802 -0.8746 C 0 0 0 0 0 0 3.9729 5.2981 -0.1249 C 0 0 0 0 0 0 5.3797 5.2194 -0.1151 C 0 0 0 0 0 0 1.7506 4.4327 -0.8491 C 0 0 0 0 0 0 0.8345 3.3742 -0.5619 C 0 0 0 0 0 0 -0.3677 3.9786 -0.7154 C 0 0 0 0 0 0 -0.1973 5.2929 -1.0457 N 0 0 0 0 0 0 -0.9240 5.9751 -1.2131 H 0 0 0 0 0 0 1.1221 5.5811 -1.1225 N 0 0 0 0 0 0 -1.5470 3.3294 -0.5608 O 0 0 0 0 0 0 -1.5191 1.9668 -0.3401 C 0 0 0 0 0 0 -0.3578 1.2791 -0.1569 C 0 0 0 0 0 0 1.0236 1.9395 -0.1619 C 0 0 2 0 0 0 1.6209 1.4133 -0.9070 H 0 0 0 0 0 0 1.7341 1.8618 1.1846 C 0 0 0 0 0 0 1.0486 2.1818 2.3743 C 0 0 0 0 0 0 1.7103 2.1201 3.6134 C 0 0 0 0 0 0 3.0749 1.7480 3.6811 C 0 0 0 0 0 0 3.7740 1.4423 2.4920 C 0 0 0 0 0 0 3.0945 1.4957 1.2494 C 0 0 0 0 0 0 5.1042 1.0991 2.6231 O 0 0 0 0 0 0 5.8945 1.0143 1.4469 C 0 0 0 0 0 0 3.7895 1.6694 4.8566 O 0 0 0 0 0 0 3.1317 1.9847 6.0815 C 0 0 0 0 0 0 4.1287 1.8256 7.2310 C 0 0 0 0 0 0 3.8071 2.0588 8.3900 O 0 0 0 0 0 0 5.3555 1.4245 6.9189 N 0 0 0 0 0 0 -0.3555 -0.1362 0.0359 C 0 0 0 0 0 0 -0.3888 -1.2866 0.1668 N 0 0 0 0 0 0 -2.7906 1.4194 -0.3333 N 0 0 0 0 0 0 10.5710 6.4058 0.2848 H 0 0 0 0 0 0 10.4171 5.2709 1.6261 H 0 0 0 0 0 0 11.6723 5.0374 0.4129 H 0 0 0 0 0 0 9.7979 3.4477 0.0006 H 0 0 0 0 0 0 9.9501 4.5713 -1.3273 H 0 0 0 0 0 0 8.0800 5.9462 -0.3954 H 0 0 0 0 0 0 7.9280 4.8102 0.9534 H 0 0 0 0 0 0 5.7768 2.5589 -2.2138 H 0 0 0 0 0 0 3.2999 2.6939 -2.2235 H 0 0 0 0 0 0 3.4691 6.0591 0.4535 H 0 0 0 0 0 0 5.9217 5.9372 0.4807 H 0 0 0 0 0 0 0.0114 2.4841 2.3439 H 0 0 0 0 0 0 1.1477 2.3699 4.4995 H 0 0 0 0 0 0 3.6089 1.2654 0.3299 H 0 0 0 0 0 0 5.5750 0.1901 0.8083 H 0 0 0 0 0 0 5.8640 1.9453 0.8810 H 0 0 0 0 0 0 6.9330 0.8329 1.7230 H 0 0 0 0 0 0 2.7668 3.0128 6.0735 H 0 0 0 0 0 0 2.2884 1.3143 6.2541 H 0 0 0 0 0 0 5.5475 1.2522 5.9407 H 0 0 0 0 0 0 6.0428 1.3047 7.6428 H 0 0 0 0 0 0 -2.9733 0.4348 -0.1815 H 0 0 0 0 0 0 -3.6108 1.9945 -0.4717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 3 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01821866 > 20_S_12_19_22_21 > 30.5572 > 9.30171e-05 > 1 > 20_S_12_19_22_21 $$$$ ZINC01821866 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.3384 5.5275 2.0048 C 0 0 0 0 0 0 9.4889 4.4308 1.3519 C 0 0 0 0 0 0 8.0160 4.8297 1.2143 C 0 0 0 0 0 0 7.3168 3.7474 0.6130 O 0 0 0 0 0 0 5.9935 3.9378 0.2807 C 0 0 0 0 0 0 5.4042 2.9861 -0.5738 C 0 0 0 0 0 0 4.0473 3.0872 -0.9368 C 0 0 0 0 0 0 3.2506 4.1389 -0.4418 C 0 0 0 0 0 0 3.8387 5.0984 0.4075 C 0 0 0 0 0 0 5.1966 5.0015 0.7694 C 0 0 0 0 0 0 1.8344 4.2128 -0.7740 C 0 0 0 0 0 0 0.8210 3.3018 -0.6533 C 0 0 0 0 0 0 -0.3121 4.0003 -1.1228 C 0 0 0 0 0 0 -0.0620 5.2368 -1.5176 N 0 0 0 0 0 0 1.7681 6.2104 -1.5041 H 0 0 0 0 0 0 1.2663 5.3576 -1.2947 N 0 0 0 0 0 0 -1.5853 3.4974 -1.1489 O 0 0 0 0 0 0 -1.7785 2.2910 -0.5020 C 0 0 0 0 0 0 -0.7589 1.5386 0.0051 C 0 0 0 0 0 0 0.7266 1.8943 -0.1378 C 0 0 2 0 0 0 1.1247 1.2079 -0.8855 H 0 0 0 0 0 0 1.5351 1.7322 1.1429 C 0 0 0 0 0 0 1.1962 2.4733 2.2936 C 0 0 0 0 0 0 2.0023 2.3991 3.4432 C 0 0 0 0 0 0 3.1619 1.5942 3.4472 C 0 0 0 0 0 0 3.4909 0.8188 2.3141 C 0 0 0 0 0 0 2.6651 0.8882 1.1657 C 0 0 0 0 0 0 4.6483 0.0704 2.3873 O 0 0 0 0 0 0 4.9881 -0.7519 1.2809 C 0 0 0 0 0 0 4.0050 1.5399 4.5338 O 0 0 0 0 0 0 4.5031 2.7906 5.0204 C 0 0 0 0 0 0 5.6085 3.3346 4.1026 C 0 0 0 0 0 0 5.9685 4.5047 4.1725 O 0 0 0 0 0 0 6.1496 2.4970 3.2252 N 0 0 0 0 0 0 -1.0256 0.3052 0.6762 C 0 0 0 0 0 0 -1.2750 -0.7029 1.1900 N 0 0 0 0 0 0 -3.1233 1.9645 -0.4308 N 0 0 0 0 0 0 10.3156 6.4465 1.4184 H 0 0 0 0 0 0 9.9766 5.7604 3.0071 H 0 0 0 0 0 0 11.3790 5.2143 2.0921 H 0 0 0 0 0 0 9.5623 3.5177 1.9438 H 0 0 0 0 0 0 9.8940 4.1942 0.3674 H 0 0 0 0 0 0 7.9271 5.7269 0.5992 H 0 0 0 0 0 0 7.6071 5.0532 2.1994 H 0 0 0 0 0 0 6.0005 2.1679 -0.9497 H 0 0 0 0 0 0 3.6103 2.3441 -1.5869 H 0 0 0 0 0 0 3.2383 5.8988 0.8147 H 0 0 0 0 0 0 5.5960 5.7386 1.4502 H 0 0 0 0 0 0 0.3332 3.1243 2.2885 H 0 0 0 0 0 0 1.7303 2.9749 4.3148 H 0 0 0 0 0 0 2.9094 0.3325 0.2745 H 0 0 0 0 0 0 4.2041 -1.4802 1.0686 H 0 0 0 0 0 0 5.1823 -0.1562 0.3880 H 0 0 0 0 0 0 5.8982 -1.3058 1.5110 H 0 0 0 0 0 0 3.7216 3.5394 5.1468 H 0 0 0 0 0 0 4.9335 2.6250 6.0080 H 0 0 0 0 0 0 5.7460 1.5681 3.1566 H 0 0 0 0 0 0 6.8059 2.8418 2.5412 H 0 0 0 0 0 0 -3.4785 1.1381 0.0338 H 0 0 0 0 0 0 -3.8256 2.5886 -0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 3 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01821866 > 20_S_12_19_22_21 > 25.9842 > 0.000125894 > 1 > 20_S_12_19_22_21 $$$$ ZINC01826420 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.0952 4.1570 -0.0631 C 0 0 0 0 0 0 -0.8343 3.7414 -1.1919 C 0 0 0 0 0 0 -1.0525 2.3607 -1.4083 C 0 0 0 0 0 0 -1.9129 1.9215 -2.4330 C 0 0 0 0 0 0 -2.5570 2.8758 -3.2441 C 0 0 0 0 0 0 -2.3662 4.2551 -3.0419 C 0 0 0 0 0 0 -1.5012 4.6898 -2.0173 C 0 0 0 0 0 0 -1.2688 6.4709 -1.8448 S 0 0 0 0 0 0 -1.2084 6.8152 -0.4184 O 0 0 0 0 0 0 -2.1936 7.1672 -2.7504 O 0 0 0 0 0 0 0.3090 6.7079 -2.4737 N 0 0 2 0 0 0 0.5405 6.5369 -3.9075 C 0 0 0 0 0 0 -3.4622 2.4237 -4.3126 C 0 0 0 0 0 0 -3.2719 2.7341 -5.7542 C 0 0 0 0 0 0 -2.1402 3.4463 -6.2185 C 0 0 0 0 0 0 -1.9824 3.7251 -7.5897 C 0 0 0 0 0 0 -2.9497 3.2882 -8.5128 C 0 0 0 0 0 0 -4.0726 2.5670 -8.0654 C 0 0 0 0 0 0 -4.2397 2.2841 -6.6895 C 0 0 0 0 0 0 -5.4144 1.5017 -6.1841 C 0 0 0 0 0 0 -6.3323 1.1113 -7.0107 N 0 0 0 0 0 0 -7.4079 0.3892 -6.4933 C 0 0 0 0 0 0 -7.4133 -1.0177 -6.5690 C 0 0 0 0 0 0 -8.4936 -1.7556 -6.0476 C 0 0 0 0 0 0 -9.5923 -1.0913 -5.4476 C 0 0 0 0 0 0 -9.5844 0.3163 -5.3876 C 0 0 0 0 0 0 -8.5053 1.0546 -5.9091 C 0 0 0 0 0 0 -10.6879 -1.7311 -4.9120 O 0 0 0 0 0 0 -10.7265 -3.1575 -4.9651 C 0 0 0 0 0 0 -12.0216 -3.6640 -4.3250 C 0 0 0 0 0 0 -12.2284 -4.8702 -4.2154 O 0 0 0 0 0 0 -12.8940 -2.7417 -3.9037 N 0 0 0 0 0 0 -14.1717 -3.0446 -3.2762 C 0 0 0 0 0 0 -5.3860 1.2520 -4.8091 N 0 0 0 0 0 0 -6.1570 0.7096 -4.4431 H 0 0 0 0 0 0 -4.4700 1.7040 -3.9309 N 0 0 0 0 0 0 -0.4773 4.5960 0.7551 H 0 0 0 0 0 0 0.6412 3.3030 0.3384 H 0 0 0 0 0 0 0.8307 4.8865 -0.3986 H 0 0 0 0 0 0 -0.5645 1.6260 -0.7835 H 0 0 0 0 0 0 -2.0796 0.8645 -2.5897 H 0 0 0 0 0 0 -2.8764 4.9780 -3.6627 H 0 0 0 0 0 0 1.0142 6.2942 -1.8684 H 0 0 0 0 0 0 -0.1433 7.1701 -4.4755 H 0 0 0 0 0 0 1.5621 6.8207 -4.1604 H 0 0 0 0 0 0 0.3792 5.4994 -4.2008 H 0 0 0 0 0 0 -1.3785 3.7829 -5.5322 H 0 0 0 0 0 0 -1.1175 4.2728 -7.9352 H 0 0 0 0 0 0 -2.8303 3.5006 -9.5657 H 0 0 0 0 0 0 -4.8055 2.2297 -8.7846 H 0 0 0 0 0 0 -6.5840 -1.5355 -7.0294 H 0 0 0 0 0 0 -8.4531 -2.8310 -6.1260 H 0 0 0 0 0 0 -10.4182 0.8373 -4.9408 H 0 0 0 0 0 0 -8.5216 2.1341 -5.8610 H 0 0 0 0 0 0 -10.6925 -3.5068 -5.9981 H 0 0 0 0 0 0 -9.8818 -3.5869 -4.4244 H 0 0 0 0 0 0 -12.6225 -1.7778 -4.0408 H 0 0 0 0 0 0 -14.8016 -3.6297 -3.9481 H 0 0 0 0 0 0 -14.0244 -3.6194 -2.3605 H 0 0 0 0 0 0 -14.6998 -2.1253 -3.0237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 36 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC01826420 > 18.6098 > 6.05165e-05 > 1 > 11_S_8_12_43 $$$$ ZINC01831170 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.6437 4.2561 -0.3250 C 0 0 0 0 0 0 -0.3260 3.7169 -1.3639 C 0 0 0 0 0 0 -0.5159 2.3176 -1.4451 C 0 0 0 0 0 0 -1.4027 1.7670 -2.3904 C 0 0 0 0 0 0 -2.1009 2.6292 -3.2573 C 0 0 0 0 0 0 -1.9420 4.0252 -3.1873 C 0 0 0 0 0 0 -1.0501 4.5710 -2.2421 C 0 0 0 0 0 0 -0.8576 6.3655 -2.2347 S 0 0 0 0 0 0 -0.8027 6.8451 -0.8474 O 0 0 0 0 0 0 -1.8019 6.9540 -3.1960 O 0 0 0 0 0 0 0.7036 6.5811 -2.8962 N 0 0 2 0 0 0 0.9070 6.2891 -4.3090 C 0 0 0 0 0 0 2.3664 5.8726 -4.4944 C 0 0 0 0 0 0 2.6226 4.7950 -3.6093 O 0 0 0 0 0 0 -3.0204 2.0616 -4.2547 C 0 0 0 0 0 0 -2.8511 2.2182 -5.7229 C 0 0 0 0 0 0 -1.7279 2.8800 -6.2740 C 0 0 0 0 0 0 -1.5894 3.0130 -7.6690 C 0 0 0 0 0 0 -2.5675 2.4795 -8.5278 C 0 0 0 0 0 0 -3.6821 1.8070 -7.9919 C 0 0 0 0 0 0 -3.8299 1.6701 -6.5918 C 0 0 0 0 0 0 -4.9944 0.9426 -5.9897 C 0 0 0 0 0 0 -5.9233 0.4662 -6.7569 N 0 0 0 0 0 0 -6.9855 -0.2012 -6.1468 C 0 0 0 0 0 0 -6.9652 -1.6067 -6.0369 C 0 0 0 0 0 0 -8.0326 -2.2857 -5.4192 C 0 0 0 0 0 0 -9.1367 -1.5647 -4.9165 C 0 0 0 0 0 0 -9.1596 -0.1582 -5.0303 C 0 0 0 0 0 0 -8.0917 0.5194 -5.6485 C 0 0 0 0 0 0 -10.3032 -2.3016 -4.2661 C 0 0 0 0 0 0 -11.3936 -2.7114 -5.2672 C 0 0 0 0 0 0 -12.3780 -3.3340 -4.8902 O 0 0 0 0 0 0 -11.2515 -2.3791 -6.5465 N 0 0 0 0 0 0 -4.9454 0.8387 -4.5965 N 0 0 0 0 0 0 -5.7091 0.3354 -4.1644 H 0 0 0 0 0 0 -4.0192 1.3835 -3.7838 N 0 0 0 0 0 0 0.1048 4.7939 0.4559 H 0 0 0 0 0 0 1.2012 3.4512 0.1543 H 0 0 0 0 0 0 1.3702 4.9321 -0.7734 H 0 0 0 0 0 0 0.0192 1.6549 -0.7799 H 0 0 0 0 0 0 -1.5439 0.6964 -2.4478 H 0 0 0 0 0 0 -2.4925 4.6762 -3.8512 H 0 0 0 0 0 0 1.3856 6.0578 -2.3458 H 0 0 0 0 0 0 0.2410 5.4853 -4.6251 H 0 0 0 0 0 0 0.6564 7.1692 -4.9030 H 0 0 0 0 0 0 2.5494 5.5640 -5.5249 H 0 0 0 0 0 0 3.0402 6.7034 -4.2761 H 0 0 0 0 0 0 3.5134 4.5010 -3.7405 H 0 0 0 0 0 0 -0.9585 3.2873 -5.6357 H 0 0 0 0 0 0 -0.7306 3.5225 -8.0816 H 0 0 0 0 0 0 -2.4627 2.5799 -9.5987 H 0 0 0 0 0 0 -4.4233 1.3941 -8.6614 H 0 0 0 0 0 0 -6.1264 -2.1665 -6.4259 H 0 0 0 0 0 0 -8.0034 -3.3635 -5.3416 H 0 0 0 0 0 0 -10.0002 0.4069 -4.6526 H 0 0 0 0 0 0 -8.1207 1.5963 -5.7393 H 0 0 0 0 0 0 -9.9384 -3.1966 -3.7608 H 0 0 0 0 0 0 -10.7537 -1.6743 -3.4961 H 0 0 0 0 0 0 -10.4271 -1.8673 -6.8283 H 0 0 0 0 0 0 -11.9675 -2.6478 -7.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC01831170 > -4.00628 > 9.12601e-05 > 1 > 11_S_8_12_43 $$$$ ZINC01838798 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7922 -2.2219 -7.1771 C 0 0 0 0 0 0 -3.0581 -1.9088 -6.3599 C 0 0 0 0 0 0 -2.9178 -2.3879 -4.9005 C 0 0 0 0 0 0 -2.8111 -3.5674 -4.5658 O 0 0 0 0 0 0 -2.9501 -1.3307 -4.0988 N 0 0 0 0 0 0 -3.1160 -0.2377 -4.9070 C 0 0 0 0 0 0 -3.1927 -0.4631 -6.1682 N 0 0 0 0 0 0 -3.2026 1.0011 -4.3244 O 0 0 0 0 0 0 -2.7671 -1.2860 -2.6472 C 0 0 0 0 0 0 -1.3733 -0.7550 -2.2613 C 0 0 1 0 0 0 -1.2154 0.2211 -2.7162 H 0 0 0 0 0 0 -1.2176 -0.6568 -0.7257 C 0 0 0 0 0 0 0.0968 -0.1600 -0.3049 N 0 0 0 0 0 0 0.3132 1.1791 -0.1348 C 0 0 0 0 0 0 -0.5204 2.1571 -0.7408 C 0 0 0 0 0 0 -0.2808 3.5342 -0.5701 C 0 0 0 0 0 0 0.7960 3.9719 0.2187 C 0 0 0 0 0 0 1.6263 3.0251 0.8407 C 0 0 0 0 0 0 1.3846 1.6491 0.6677 C 0 0 0 0 0 0 1.2784 -1.4242 0.0305 S 0 0 0 0 0 0 1.4926 -1.3560 1.4826 O 0 0 0 0 0 0 0.7661 -2.6559 -0.5911 O 0 0 0 0 0 0 2.7624 -0.9162 -0.8529 C 0 0 0 0 0 0 2.6319 -0.2183 -2.0734 C 0 0 0 0 0 0 3.7776 0.2365 -2.7549 C 0 0 0 0 0 0 5.0563 -0.0091 -2.2192 C 0 0 0 0 0 0 5.1876 -0.7256 -1.0129 C 0 0 0 0 0 0 4.0441 -1.1983 -0.3303 C 0 0 0 0 0 0 4.2135 -1.9903 0.8908 N 0 3 0 0 0 0 3.7853 -3.1382 0.8897 O 0 0 0 0 0 0 4.8549 -1.4806 1.8030 O 0 5 0 0 0 0 -0.3963 -1.6186 -2.8016 O 0 0 0 0 0 0 -4.3240 -2.4780 -7.0245 C 0 0 0 0 0 0 -1.6786 -3.2969 -7.3234 H 0 0 0 0 0 0 -1.8301 -1.7547 -8.1612 H 0 0 0 0 0 0 -0.8911 -1.8666 -6.6746 H 0 0 0 0 0 0 -3.3212 1.5813 -5.0613 H 0 0 0 0 0 0 -2.9198 -2.2826 -2.2288 H 0 0 0 0 0 0 -3.5443 -0.6556 -2.2132 H 0 0 0 0 0 0 -1.4108 -1.6259 -0.2630 H 0 0 0 0 0 0 -1.9998 -0.0207 -0.3097 H 0 0 0 0 0 0 -1.3647 1.8869 -1.3527 H 0 0 0 0 0 0 -0.9287 4.2571 -1.0441 H 0 0 0 0 0 0 0.9791 5.0285 0.3539 H 0 0 0 0 0 0 2.4485 3.3524 1.4607 H 0 0 0 0 0 0 2.0438 0.9724 1.1873 H 0 0 0 0 0 0 1.6507 -0.0239 -2.4805 H 0 0 0 0 0 0 3.6730 0.7759 -3.6860 H 0 0 0 0 0 0 5.9370 0.3417 -2.7392 H 0 0 0 0 0 0 6.1691 -0.9314 -0.6095 H 0 0 0 0 0 0 -0.2013 -2.2985 -2.1586 H 0 0 0 0 0 0 -5.2136 -2.2970 -6.4198 H 0 0 0 0 0 0 -4.4916 -2.0296 -8.0039 H 0 0 0 0 0 0 -4.2395 -3.5566 -7.1638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01838798 > 10_S_32_12_9_11 > -31.2603 > 5.42992e-05 > 1 > 10_S_32_12_9_11 $$$$ ZINC01838799 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2469 0.1198 -7.5125 C 0 0 0 0 0 0 1.4342 1.4077 -7.7341 C 0 0 0 0 0 0 0.3438 1.5779 -6.6584 C 0 0 0 0 0 0 -0.5920 0.7972 -6.4790 O 0 0 0 0 0 0 0.5955 2.6762 -5.9600 N 0 0 0 0 0 0 1.7400 3.2168 -6.4855 C 0 0 0 0 0 0 2.2668 2.5830 -7.4715 N 0 0 0 0 0 0 2.2193 4.3875 -5.9591 O 0 0 0 0 0 0 -0.0952 3.1491 -4.7608 C 0 0 0 0 0 0 0.2776 2.2882 -3.5366 C 0 0 2 0 0 0 0.3871 1.2390 -3.8190 H 0 0 0 0 0 0 -0.7547 2.4177 -2.3928 C 0 0 0 0 0 0 -0.9106 1.1684 -1.6399 N 0 0 0 0 0 0 -1.8646 0.2658 -2.0104 C 0 0 0 0 0 0 -2.3452 0.1960 -3.3445 C 0 0 0 0 0 0 -3.3348 -0.7330 -3.7172 C 0 0 0 0 0 0 -3.8704 -1.6154 -2.7636 C 0 0 0 0 0 0 -3.4059 -1.5680 -1.4381 C 0 0 0 0 0 0 -2.4139 -0.6395 -1.0684 C 0 0 0 0 0 0 0.2568 0.9049 -0.3538 S 0 0 0 0 0 0 0.5997 -0.5210 -0.4348 O 0 0 0 0 0 0 1.2904 1.9378 -0.5141 O 0 0 0 0 0 0 -0.6445 1.2219 1.1687 C 0 0 0 0 0 0 -1.7680 2.0777 1.1466 C 0 0 0 0 0 0 -2.5166 2.2893 2.3211 C 0 0 0 0 0 0 -2.1427 1.6476 3.5173 C 0 0 0 0 0 0 -1.0116 0.8073 3.5418 C 0 0 0 0 0 0 -0.2458 0.5994 2.3725 C 0 0 0 0 0 0 0.9526 -0.2437 2.4365 N 0 3 0 0 0 0 0.8187 -1.3704 2.9006 O 0 0 0 0 0 0 2.0228 0.2575 2.1138 O 0 5 0 0 0 0 1.5127 2.7810 -3.0700 O 0 0 0 0 0 0 0.8452 1.4769 -9.1540 C 0 0 0 0 0 0 1.6357 -0.7651 -7.6948 H 0 0 0 0 0 0 3.1053 0.0741 -8.1828 H 0 0 0 0 0 0 2.6219 0.0511 -6.4902 H 0 0 0 0 0 0 3.0411 4.5161 -6.4050 H 0 0 0 0 0 0 -1.1626 3.0593 -4.9660 H 0 0 0 0 0 0 0.0793 4.2094 -4.5719 H 0 0 0 0 0 0 -1.7290 2.7087 -2.7871 H 0 0 0 0 0 0 -0.4956 3.2403 -1.7241 H 0 0 0 0 0 0 -1.9556 0.8330 -4.1230 H 0 0 0 0 0 0 -3.6731 -0.7725 -4.7428 H 0 0 0 0 0 0 -4.6257 -2.3330 -3.0510 H 0 0 0 0 0 0 -3.8044 -2.2520 -0.7030 H 0 0 0 0 0 0 -2.0836 -0.6530 -0.0431 H 0 0 0 0 0 0 -2.0650 2.5611 0.2283 H 0 0 0 0 0 0 -3.3812 2.9384 2.3026 H 0 0 0 0 0 0 -2.7187 1.8051 4.4189 H 0 0 0 0 0 0 -0.7159 0.3242 4.4626 H 0 0 0 0 0 0 1.6661 2.4172 -2.1976 H 0 0 0 0 0 0 0.2315 2.3678 -9.2935 H 0 0 0 0 0 0 1.6334 1.4969 -9.9068 H 0 0 0 0 0 0 0.2143 0.6106 -9.3576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01838799 > 10_R_32_12_9_11 > -31.4901 > 7.39512e-05 > 1 > 10_R_32_12_9_11 $$$$ ZINC01840042 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.4889 2.6636 2.6999 C 0 0 0 0 0 0 4.4723 1.2054 2.2899 C 0 0 0 0 0 0 4.3919 0.1897 3.2676 C 0 0 0 0 0 0 4.3763 -1.1646 2.8779 C 0 0 0 0 0 0 4.4421 -1.4974 1.5117 C 0 0 0 0 0 0 4.5268 -0.4896 0.5310 C 0 0 0 0 0 0 4.5402 0.8638 0.9222 C 0 0 0 0 0 0 4.3788 -3.2212 1.0219 S 0 0 0 0 0 0 5.0767 -4.0298 2.0328 O 0 0 0 0 0 0 4.6937 -3.3418 -0.4086 O 0 0 0 0 0 0 2.6927 -3.6355 1.1699 N 0 0 0 0 0 0 2.3804 -5.0607 1.2471 C 0 0 0 0 0 0 2.3174 -5.7178 -0.1474 C 0 0 1 0 0 0 3.1787 -5.4136 -0.7450 H 0 0 0 0 0 0 2.2724 -7.2542 -0.0479 C 0 0 0 0 0 0 2.3944 -7.8738 -1.3681 N 0 0 0 0 0 0 3.4955 -8.0717 -2.0803 C 0 0 0 0 0 0 4.6503 -7.8461 -1.7222 O 0 0 0 0 0 0 3.1039 -8.6402 -3.4589 C 0 0 0 0 0 0 1.6469 -8.7062 -3.3283 N 0 0 0 0 0 0 1.3466 -8.2611 -2.1619 C 0 0 0 0 0 0 0.0724 -8.1684 -1.6619 O 0 0 0 0 0 0 3.4932 -7.6775 -4.5946 C 0 0 0 0 0 0 3.6845 -10.0485 -3.6771 C 0 0 0 0 0 0 1.1227 -5.2942 -0.7813 O 0 0 0 0 0 0 1.6818 -2.7617 0.9895 C 0 0 0 0 0 0 0.6918 -2.6042 1.9824 C 0 0 0 0 0 0 -0.3624 -1.6916 1.7930 C 0 0 0 0 0 0 -0.4322 -0.9329 0.6086 C 0 0 0 0 0 0 0.5487 -1.0829 -0.3993 C 0 0 0 0 0 0 1.5967 -2.0086 -0.1998 C 0 0 0 0 0 0 0.4851 -0.2820 -1.6365 N 0 3 0 0 0 0 1.4384 -0.3269 -2.4071 O 0 0 0 0 0 0 -0.5136 0.4048 -1.8285 O 0 5 0 0 0 0 5.3971 3.1475 2.3394 H 0 0 0 0 0 0 3.6305 3.1857 2.2764 H 0 0 0 0 0 0 4.4534 2.7755 3.7839 H 0 0 0 0 0 0 4.3422 0.4418 4.3173 H 0 0 0 0 0 0 4.3122 -1.9528 3.6140 H 0 0 0 0 0 0 4.5752 -0.7605 -0.5142 H 0 0 0 0 0 0 4.6035 1.6363 0.1688 H 0 0 0 0 0 0 3.1588 -5.5501 1.8333 H 0 0 0 0 0 0 1.4579 -5.2336 1.8009 H 0 0 0 0 0 0 3.1163 -7.5986 0.5527 H 0 0 0 0 0 0 1.3795 -7.5971 0.4756 H 0 0 0 0 0 0 -0.4668 -8.4453 -2.3870 H 0 0 0 0 0 0 4.5773 -7.6115 -4.6964 H 0 0 0 0 0 0 3.0895 -8.0096 -5.5511 H 0 0 0 0 0 0 3.1229 -6.6676 -4.4112 H 0 0 0 0 0 0 3.4474 -10.7161 -2.8478 H 0 0 0 0 0 0 3.2927 -10.4999 -4.5888 H 0 0 0 0 0 0 4.7712 -10.0124 -3.7657 H 0 0 0 0 0 0 0.3829 -5.6320 -0.3014 H 0 0 0 0 0 0 0.7451 -3.1731 2.8994 H 0 0 0 0 0 0 -1.1149 -1.5689 2.5586 H 0 0 0 0 0 0 -1.2419 -0.2297 0.4734 H 0 0 0 0 0 0 2.3392 -2.1490 -0.9731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC01840042 > 13_R_25_12_15_14 > -11.8874 > 7.66469e-05 > 1 > 13_R_25_12_15_14 $$$$ ZINC01840043 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.6935 -7.5367 4.9449 C 0 0 0 0 0 0 3.2055 -6.1805 4.4787 C 0 0 0 0 0 0 3.4697 -5.7506 3.1603 C 0 0 0 0 0 0 3.0189 -4.4882 2.7262 C 0 0 0 0 0 0 2.3073 -3.6597 3.6146 C 0 0 0 0 0 0 2.0424 -4.0799 4.9324 C 0 0 0 0 0 0 2.4939 -5.3428 5.3646 C 0 0 0 0 0 0 1.6997 -2.0750 3.0404 S 0 0 0 0 0 0 2.6350 -1.5259 2.0467 O 0 0 0 0 0 0 1.2405 -1.2660 4.1787 O 0 0 0 0 0 0 0.2569 -2.4946 2.1589 N 0 0 0 0 0 0 -0.0041 -1.7758 0.9117 C 0 0 0 0 0 0 -0.1202 -0.2498 1.1270 C 0 0 2 0 0 0 -0.3114 -0.0355 2.1795 H 0 0 0 0 0 0 -1.2268 0.3771 0.2538 C 0 0 0 0 0 0 -1.3406 1.8224 0.4608 N 0 0 0 0 0 0 -0.9678 2.8030 -0.3528 C 0 0 0 0 0 0 -0.5425 2.6932 -1.5030 O 0 0 0 0 0 0 -1.1842 4.1515 0.3638 C 0 0 0 0 0 0 -1.7621 3.7054 1.6329 N 0 0 0 0 0 0 -1.8046 2.4227 1.6012 C 0 0 0 0 0 0 -2.2990 1.6301 2.6052 O 0 0 0 0 0 0 0.1511 4.8752 0.6120 C 0 0 0 0 0 0 -2.1860 5.0420 -0.3926 C 0 0 0 0 0 0 1.1050 0.3375 0.7471 O 0 0 0 0 0 0 -0.6210 -3.4314 2.5722 C 0 0 0 0 0 0 -1.2404 -3.3155 3.8339 C 0 0 0 0 0 0 -2.1487 -4.2967 4.2713 C 0 0 0 0 0 0 -2.4444 -5.3997 3.4475 C 0 0 0 0 0 0 -1.8375 -5.5298 2.1767 C 0 0 0 0 0 0 -0.9296 -4.5344 1.7477 C 0 0 0 0 0 0 -2.1422 -6.6863 1.3119 N 0 3 0 0 0 0 -1.5952 -6.7483 0.2156 O 0 0 0 0 0 0 -2.9276 -7.5305 1.7301 O 0 5 0 0 0 0 4.6979 -7.4529 5.3608 H 0 0 0 0 0 0 3.0369 -7.9457 5.7135 H 0 0 0 0 0 0 3.7230 -8.2465 4.1176 H 0 0 0 0 0 0 4.0183 -6.3850 2.4784 H 0 0 0 0 0 0 3.2117 -4.1489 1.7186 H 0 0 0 0 0 0 1.4930 -3.4331 5.6009 H 0 0 0 0 0 0 2.2923 -5.6640 6.3767 H 0 0 0 0 0 0 -0.9380 -2.1372 0.4788 H 0 0 0 0 0 0 0.7640 -2.0189 0.1753 H 0 0 0 0 0 0 -2.1897 -0.0825 0.4796 H 0 0 0 0 0 0 -1.0313 0.1726 -0.8005 H 0 0 0 0 0 0 -2.5248 2.2487 3.2829 H 0 0 0 0 0 0 0.5944 5.2088 -0.3272 H 0 0 0 0 0 0 0.0154 5.7515 1.2458 H 0 0 0 0 0 0 0.8774 4.2222 1.0987 H 0 0 0 0 0 0 -3.1134 4.5107 -0.6098 H 0 0 0 0 0 0 -2.4398 5.9303 0.1860 H 0 0 0 0 0 0 -1.7702 5.3738 -1.3449 H 0 0 0 0 0 0 1.8089 -0.1335 1.1905 H 0 0 0 0 0 0 -1.0252 -2.4697 4.4725 H 0 0 0 0 0 0 -2.6194 -4.2021 5.2395 H 0 0 0 0 0 0 -3.1422 -6.1495 3.7935 H 0 0 0 0 0 0 -0.4537 -4.6294 0.7822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC01840043 > 13_S_25_12_15_14 > -14.036 > 8.80135e-05 > 1 > 13_S_25_12_15_14 $$$$ ZINC01840065 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.2364 -7.9337 5.3767 C 0 0 0 0 0 0 -0.6745 -6.6840 4.6413 C 0 0 0 0 0 0 -0.8999 -5.4872 5.3554 C 0 0 0 0 0 0 -1.3105 -4.3247 4.6730 C 0 0 0 0 0 0 -1.4984 -4.3671 3.2780 C 0 0 0 0 0 0 -1.2756 -5.5563 2.5589 C 0 0 0 0 0 0 -0.8641 -6.7175 3.2428 C 0 0 0 0 0 0 -1.9756 -2.8841 2.3949 S 0 0 0 0 0 0 -2.3492 -1.8276 3.3464 O 0 0 0 0 0 0 -2.8566 -3.2401 1.2706 O 0 0 0 0 0 0 -0.4830 -2.3535 1.6924 N 0 0 0 0 0 0 -0.4968 -1.9879 0.2804 C 0 0 0 0 0 0 -1.4302 -0.7877 0.0023 C 0 0 1 0 0 0 -1.8100 -0.3584 0.9318 H 0 0 0 0 0 0 -0.7731 0.3256 -0.8355 C 0 0 0 0 0 0 -0.0537 1.2784 0.0150 N 0 0 0 0 0 0 1.1855 1.2029 0.4858 C 0 0 0 0 0 0 1.9948 0.2949 0.2971 O 0 0 0 0 0 0 1.4735 2.4531 1.3408 C 0 0 0 0 0 0 0.1885 3.1459 1.2614 N 0 0 0 0 0 0 -0.5871 2.4346 0.5259 C 0 0 0 0 0 0 -1.8887 2.7452 0.2327 O 0 0 0 0 0 0 1.7846 2.0845 2.8009 C 0 0 0 0 0 0 2.5869 3.3153 0.7205 C 0 0 0 0 0 0 -2.5470 -1.2678 -0.7095 O 0 0 0 0 0 0 0.6925 -2.3627 2.3520 C 0 0 0 0 0 0 0.8822 -1.4734 3.4280 C 0 0 0 0 0 0 2.1031 -1.4410 4.1350 C 0 0 0 0 0 0 3.1371 -2.3196 3.7442 C 0 0 0 0 0 0 2.9515 -3.2190 2.6771 C 0 0 0 0 0 0 1.7246 -3.2547 1.9706 C 0 0 0 0 0 0 1.4654 -4.1316 0.9362 O 0 0 0 0 0 0 2.4992 -5.0084 0.5161 C 0 0 0 0 0 0 2.2938 -0.5067 5.2612 N 0 3 0 0 0 0 1.3384 0.1742 5.6183 O 0 0 0 0 0 0 3.3997 -0.4574 5.7898 O 0 5 0 0 0 0 -1.1072 -8.5045 5.7003 H 0 0 0 0 0 0 0.3727 -8.5713 4.7351 H 0 0 0 0 0 0 0.3552 -7.6815 6.2573 H 0 0 0 0 0 0 -0.7598 -5.4552 6.4267 H 0 0 0 0 0 0 -1.4807 -3.4021 5.2091 H 0 0 0 0 0 0 -1.4138 -5.5631 1.4872 H 0 0 0 0 0 0 -0.6946 -7.6300 2.6891 H 0 0 0 0 0 0 -0.7781 -2.8626 -0.3085 H 0 0 0 0 0 0 0.5162 -1.7565 -0.0485 H 0 0 0 0 0 0 -1.5309 0.8590 -1.4116 H 0 0 0 0 0 0 -0.0969 -0.0965 -1.5801 H 0 0 0 0 0 0 -2.0426 3.5509 0.7012 H 0 0 0 0 0 0 2.7057 1.5048 2.8731 H 0 0 0 0 0 0 1.9053 2.9761 3.4166 H 0 0 0 0 0 0 0.9827 1.4916 3.2408 H 0 0 0 0 0 0 2.3895 3.5358 -0.3295 H 0 0 0 0 0 0 2.6878 4.2660 1.2444 H 0 0 0 0 0 0 3.5498 2.8052 0.7711 H 0 0 0 0 0 0 -2.9415 -1.9552 -0.1766 H 0 0 0 0 0 0 0.0820 -0.8037 3.7099 H 0 0 0 0 0 0 4.0815 -2.3094 4.2697 H 0 0 0 0 0 0 3.7693 -3.8753 2.4230 H 0 0 0 0 0 0 2.1409 -5.6109 -0.3185 H 0 0 0 0 0 0 3.3751 -4.4568 0.1716 H 0 0 0 0 0 0 2.7903 -5.6923 1.3144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01840065 > 13_R_25_12_15_14 > -22.6931 > 7.31307e-05 > 1 > 13_R_25_12_15_14 $$$$ ZINC01840067 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.5860 6.0328 8.2072 C 0 0 0 0 0 0 -0.0296 4.9340 7.3656 C 0 0 0 0 0 0 -1.3444 4.4963 7.6337 C 0 0 0 0 0 0 -1.9265 3.4847 6.8443 C 0 0 0 0 0 0 -1.1897 2.9179 5.7870 C 0 0 0 0 0 0 0.1256 3.3434 5.5180 C 0 0 0 0 0 0 0.7060 4.3544 6.3093 C 0 0 0 0 0 0 -1.9627 1.7021 4.7229 S 0 0 0 0 0 0 -3.0252 1.0065 5.4658 O 0 0 0 0 0 0 -0.9274 0.9524 3.9976 O 0 0 0 0 0 0 -2.7774 2.6600 3.5192 N 0 0 0 0 0 0 -4.0247 2.1379 2.9620 C 0 0 0 0 0 0 -3.8999 0.6919 2.4278 C 0 0 2 0 0 0 -2.8542 0.4410 2.2481 H 0 0 0 0 0 0 -4.7031 0.4859 1.1262 C 0 0 0 0 0 0 -4.7351 -0.9165 0.7028 N 0 0 0 0 0 0 -5.7531 -1.7667 0.7605 C 0 0 0 0 0 0 -6.9194 -1.5100 1.0615 O 0 0 0 0 0 0 -5.2536 -3.1686 0.3560 C 0 0 0 0 0 0 -3.8508 -2.8879 0.0462 N 0 0 0 0 0 0 -3.6545 -1.6389 0.2703 C 0 0 0 0 0 0 -2.4633 -0.9891 0.0774 O 0 0 0 0 0 0 -5.3514 -4.1585 1.5303 C 0 0 0 0 0 0 -5.9805 -3.6911 -0.8958 C 0 0 0 0 0 0 -4.4227 -0.1772 3.4113 O 0 0 0 0 0 0 -2.2260 3.7470 2.9424 C 0 0 0 0 0 0 -2.2997 4.9877 3.6073 C 0 0 0 0 0 0 -1.7048 6.1434 3.0591 C 0 0 0 0 0 0 -1.0591 6.0436 1.8071 C 0 0 0 0 0 0 -1.0071 4.8145 1.1214 C 0 0 0 0 0 0 -1.5893 3.6508 1.6816 C 0 0 0 0 0 0 -1.5751 2.4191 1.0617 O 0 0 0 0 0 0 -0.8154 2.2673 -0.1274 C 0 0 0 0 0 0 -1.7521 7.4268 3.7868 N 0 3 0 0 0 0 -1.2282 8.4056 3.2651 O 0 0 0 0 0 0 -2.3086 7.4532 4.8797 O 0 5 0 0 0 0 1.6748 5.9760 8.1942 H 0 0 0 0 0 0 0.2884 7.0099 7.8252 H 0 0 0 0 0 0 0.2588 5.9559 9.2446 H 0 0 0 0 0 0 -1.9132 4.9389 8.4394 H 0 0 0 0 0 0 -2.9368 3.1503 7.0322 H 0 0 0 0 0 0 0.6729 2.9010 4.6978 H 0 0 0 0 0 0 1.7131 4.6854 6.0985 H 0 0 0 0 0 0 -4.8156 2.2153 3.7099 H 0 0 0 0 0 0 -4.3426 2.7905 2.1470 H 0 0 0 0 0 0 -5.7258 0.8409 1.2644 H 0 0 0 0 0 0 -4.2751 1.0901 0.3253 H 0 0 0 0 0 0 -1.8668 -1.6867 -0.1452 H 0 0 0 0 0 0 -6.3926 -4.3730 1.7741 H 0 0 0 0 0 0 -4.8628 -5.1037 1.2939 H 0 0 0 0 0 0 -4.8836 -3.7587 2.4316 H 0 0 0 0 0 0 -5.9508 -2.9668 -1.7107 H 0 0 0 0 0 0 -5.5300 -4.6158 -1.2567 H 0 0 0 0 0 0 -7.0301 -3.8954 -0.6798 H 0 0 0 0 0 0 -3.9827 0.0203 4.2364 H 0 0 0 0 0 0 -2.8028 5.0516 4.5613 H 0 0 0 0 0 0 -0.6006 6.9171 1.3652 H 0 0 0 0 0 0 -0.5106 4.7917 0.1636 H 0 0 0 0 0 0 -0.8469 1.2254 -0.4440 H 0 0 0 0 0 0 0.2315 2.5300 0.0305 H 0 0 0 0 0 0 -1.2234 2.8698 -0.9398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01840067 > 13_S_25_12_15_14 > -16.9148 > 7.4737e-05 > 1 > 13_S_25_12_15_14 $$$$ ZINC01865097 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.1030 -9.0770 -4.4909 C 0 0 0 0 0 0 1.9488 -9.1257 -3.4741 C 0 0 0 0 0 0 2.4429 -8.8100 -2.0474 C 0 0 0 0 0 0 3.2114 -9.5284 -1.4084 O 0 0 0 0 0 0 1.8815 -7.6773 -1.6424 N 0 0 0 0 0 0 1.0547 -7.2717 -2.6566 C 0 0 0 0 0 0 1.0241 -8.0138 -3.7035 N 0 0 0 0 0 0 0.3099 -6.1330 -2.4814 O 0 0 0 0 0 0 2.1162 -6.9395 -0.4000 C 0 0 0 0 0 0 2.9253 -5.6495 -0.6411 C 0 0 1 0 0 0 2.4503 -5.0506 -1.4188 H 0 0 0 0 0 0 3.0861 -4.8140 0.6484 C 0 0 0 0 0 0 2.9487 -3.3809 0.4020 N 0 0 0 0 0 0 1.8320 -2.7658 0.8340 C 0 0 0 0 0 0 0.5933 -3.0185 0.2092 C 0 0 0 0 0 0 -0.5716 -2.3752 0.6664 C 0 0 0 0 0 0 -0.5022 -1.4791 1.7511 C 0 0 0 0 0 0 0.7317 -1.2224 2.3935 C 0 0 0 0 0 0 1.8925 -1.8822 1.9304 C 0 0 0 0 0 0 0.8110 -0.2790 3.5258 N 0 3 0 0 0 0 1.9089 -0.0768 4.0347 O 0 0 0 0 0 0 -0.2241 0.2606 3.9024 O 0 5 0 0 0 0 4.0634 -2.6571 -0.7207 S 0 0 0 0 0 0 5.2808 -3.4811 -0.6648 O 0 0 0 0 0 0 3.3032 -2.5114 -1.9701 O 0 0 0 0 0 0 4.3920 -1.0440 -0.0155 C 0 0 0 0 0 0 3.6311 0.0677 -0.4281 C 0 0 0 0 0 0 3.8581 1.3256 0.1659 C 0 0 0 0 0 0 4.8419 1.4638 1.1665 C 0 0 0 0 0 0 5.6026 0.3485 1.5736 C 0 0 0 0 0 0 5.3779 -0.9107 0.9814 C 0 0 0 0 0 0 4.2139 -6.0244 -1.0742 O 0 0 0 0 0 0 1.1933 -10.4653 -3.5296 C 0 0 0 0 0 0 3.8019 -9.8983 -4.3271 H 0 0 0 0 0 0 2.7338 -9.1534 -5.5137 H 0 0 0 0 0 0 3.6703 -8.1484 -4.4109 H 0 0 0 0 0 0 -0.1449 -6.0412 -3.3050 H 0 0 0 0 0 0 2.6315 -7.5782 0.3198 H 0 0 0 0 0 0 1.1493 -6.6995 0.0439 H 0 0 0 0 0 0 4.0426 -5.0119 1.1356 H 0 0 0 0 0 0 2.3346 -5.1180 1.3793 H 0 0 0 0 0 0 0.5344 -3.6952 -0.6321 H 0 0 0 0 0 0 -1.5181 -2.5650 0.1806 H 0 0 0 0 0 0 -1.4021 -0.9856 2.0911 H 0 0 0 0 0 0 2.8394 -1.6994 2.4179 H 0 0 0 0 0 0 2.8749 -0.0543 -1.1905 H 0 0 0 0 0 0 3.2778 2.1831 -0.1440 H 0 0 0 0 0 0 5.0144 2.4286 1.6232 H 0 0 0 0 0 0 6.3557 0.4587 2.3410 H 0 0 0 0 0 0 5.9488 -1.7755 1.2880 H 0 0 0 0 0 0 4.7560 -5.2387 -1.1081 H 0 0 0 0 0 0 0.4072 -10.5165 -2.7752 H 0 0 0 0 0 0 0.7289 -10.6167 -4.5041 H 0 0 0 0 0 0 1.8703 -11.3019 -3.3512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01865097 > 10_S_32_12_9_11 > -11.0946 > 0.000111209 > 1 > 10_S_32_12_9_11 $$$$ ZINC01865099 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4149 0.2376 -4.6312 C 0 0 0 0 0 0 -0.8864 -0.8578 -5.5743 C 0 0 0 0 0 0 0.6136 -1.1247 -5.3425 C 0 0 0 0 0 0 1.5061 -0.2897 -5.4990 O 0 0 0 0 0 0 0.7693 -2.3748 -4.9278 N 0 0 0 0 0 0 -0.4853 -2.9225 -4.8664 C 0 0 0 0 0 0 -1.4574 -2.1562 -5.2116 N 0 0 0 0 0 0 -0.6167 -4.2303 -4.4791 O 0 0 0 0 0 0 1.9985 -3.0119 -4.4561 C 0 0 0 0 0 0 2.3989 -2.4673 -3.0711 C 0 0 2 0 0 0 2.1819 -1.3995 -3.0071 H 0 0 0 0 0 0 3.8862 -2.7242 -2.7408 C 0 0 0 0 0 0 4.4903 -1.6054 -2.0215 N 0 0 0 0 0 0 5.3204 -0.7889 -2.6994 C 0 0 0 0 0 0 4.8282 0.0369 -3.7322 C 0 0 0 0 0 0 5.7030 0.8826 -4.4383 C 0 0 0 0 0 0 7.0741 0.9056 -4.1171 C 0 0 0 0 0 0 7.5849 0.0771 -3.0908 C 0 0 0 0 0 0 6.6969 -0.7750 -2.3958 C 0 0 0 0 0 0 9.0195 0.1009 -2.7455 N 0 3 0 0 0 0 9.4078 -0.6241 -1.8349 O 0 0 0 0 0 0 9.7561 0.8461 -3.3831 O 0 5 0 0 0 0 3.8004 -1.1972 -0.4769 S 0 0 0 0 0 0 3.2481 -2.4518 0.0575 O 0 0 0 0 0 0 2.9316 -0.0414 -0.7379 O 0 0 0 0 0 0 5.2098 -0.6891 0.5043 C 0 0 0 0 0 0 5.5613 0.6737 0.5687 C 0 0 0 0 0 0 6.7007 1.0647 1.3003 C 0 0 0 0 0 0 7.4798 0.0931 1.9616 C 0 0 0 0 0 0 7.1215 -1.2692 1.8966 C 0 0 0 0 0 0 5.9826 -1.6633 1.1657 C 0 0 0 0 0 0 1.6254 -3.1618 -2.1172 O 0 0 0 0 0 0 -1.1836 -0.5369 -7.0496 C 0 0 0 0 0 0 -0.9912 1.2102 -4.8847 H 0 0 0 0 0 0 -2.5000 0.3219 -4.6925 H 0 0 0 0 0 0 -1.1574 0.0318 -3.5910 H 0 0 0 0 0 0 -1.5504 -4.3595 -4.4327 H 0 0 0 0 0 0 2.7705 -2.7643 -5.1859 H 0 0 0 0 0 0 1.9314 -4.1008 -4.4532 H 0 0 0 0 0 0 4.4493 -2.8870 -3.6612 H 0 0 0 0 0 0 4.0170 -3.6450 -2.1696 H 0 0 0 0 0 0 3.7760 0.0399 -3.9828 H 0 0 0 0 0 0 5.3171 1.5172 -5.2236 H 0 0 0 0 0 0 7.7363 1.5637 -4.6623 H 0 0 0 0 0 0 7.0786 -1.4183 -1.6161 H 0 0 0 0 0 0 4.9598 1.4066 0.0498 H 0 0 0 0 0 0 6.9783 2.1080 1.3526 H 0 0 0 0 0 0 8.3552 0.3935 2.5205 H 0 0 0 0 0 0 7.7217 -2.0107 2.4046 H 0 0 0 0 0 0 5.6999 -2.7043 1.1012 H 0 0 0 0 0 0 1.9534 -2.9343 -1.2497 H 0 0 0 0 0 0 -0.7675 -1.2914 -7.7185 H 0 0 0 0 0 0 -2.2570 -0.4876 -7.2335 H 0 0 0 0 0 0 -0.7539 0.4244 -7.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01865099 > 10_R_32_12_9_11 > -13.9644 > 0.000109407 > 1 > 10_R_32_12_9_11 $$$$ ZINC01875803 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.6305 -1.7754 2.4877 C 0 0 0 0 0 0 4.7028 -1.3861 0.2129 C 0 0 0 0 0 0 3.5992 -2.4111 0.2933 C 0 0 0 0 0 0 3.6320 -3.7829 0.2754 C 0 0 0 0 0 0 2.3232 -4.2591 0.3370 N 0 0 0 0 0 0 1.5030 -3.2608 0.4003 N 0 0 0 0 0 0 2.2390 -2.1230 0.3807 N 0 0 0 0 0 0 1.6130 -0.8550 0.4900 C 0 0 0 0 0 0 0.2807 -0.5419 0.0682 C 0 0 0 0 0 0 0.0205 0.7138 0.3151 N 0 0 0 0 0 0 1.1905 1.2189 0.9039 O 0 0 0 0 0 0 2.1703 0.2183 1.0003 N 0 0 0 0 0 0 -0.6683 -1.3689 -0.5467 N 0 0 0 0 0 0 4.8486 -4.6452 0.2377 C 0 0 0 0 0 0 5.9711 -4.1744 0.4261 O 0 0 0 0 0 0 4.6042 -5.9371 -0.0137 N 0 0 0 0 0 0 5.5695 -6.8841 -0.0852 N 0 0 0 0 0 0 5.2099 -8.0967 -0.3214 C 0 0 0 0 0 0 6.1669 -9.2225 -0.4188 C 0 0 0 0 0 0 5.6262 -10.4971 -0.6957 C 0 0 0 0 0 0 6.4592 -11.6242 -0.8050 C 0 0 0 0 0 0 7.8484 -11.4927 -0.6381 C 0 0 0 0 0 0 8.4206 -10.2280 -0.3594 C 0 0 0 0 0 0 7.5769 -9.0969 -0.2509 C 0 0 0 0 0 0 8.1623 -7.8890 0.0195 O 0 0 0 0 0 0 9.7748 -10.0268 -0.1838 O 0 0 0 0 0 0 10.6476 -11.1410 -0.2919 C 0 0 0 0 0 0 5.8433 0.4783 1.4011 C 0 0 0 0 0 0 7.3372 0.2585 1.0585 C 0 0 0 0 0 0 8.0625 1.6007 0.8670 C 0 0 0 0 0 0 7.9055 2.5024 2.1020 C 0 0 0 0 0 0 6.4250 2.7178 2.4545 C 0 0 0 0 0 0 5.6953 1.3781 2.6487 C 0 0 0 0 0 0 6.5528 -2.2183 2.1090 H 0 0 0 0 0 0 5.8495 -1.3261 3.4557 H 0 0 0 0 0 0 4.9306 -2.5900 2.6753 H 0 0 0 0 0 0 5.5934 -1.8092 -0.2527 H 0 0 0 0 0 0 4.3842 -0.6015 -0.4752 H 0 0 0 0 0 0 -1.5864 -1.0050 -0.7645 H 0 0 0 0 0 0 -0.5240 -2.3557 -0.7063 H 0 0 0 0 0 0 3.6451 -6.2335 -0.1416 H 0 0 0 0 0 0 4.1522 -8.3284 -0.4597 H 0 0 0 0 0 0 4.5615 -10.6261 -0.8283 H 0 0 0 0 0 0 6.0332 -12.5946 -1.0174 H 0 0 0 0 0 0 8.4558 -12.3800 -0.7290 H 0 0 0 0 0 0 7.5169 -7.1953 0.0595 H 0 0 0 0 0 0 11.6733 -10.8097 -0.1298 H 0 0 0 0 0 0 10.4238 -11.8980 0.4608 H 0 0 0 0 0 0 10.6004 -11.5903 -1.2847 H 0 0 0 0 0 0 5.4020 1.0477 0.5803 H 0 0 0 0 0 0 7.8431 -0.2910 1.8536 H 0 0 0 0 0 0 7.4485 -0.3369 0.1514 H 0 0 0 0 0 0 7.6720 2.1144 -0.0131 H 0 0 0 0 0 0 9.1221 1.4274 0.6705 H 0 0 0 0 0 0 8.3876 3.4651 1.9217 H 0 0 0 0 0 0 8.4278 2.0595 2.9520 H 0 0 0 0 0 0 5.9415 3.2955 1.6647 H 0 0 0 0 0 0 6.3464 3.3210 3.3607 H 0 0 0 0 0 0 4.6422 1.5740 2.8580 H 0 0 0 0 0 0 6.1037 0.8929 3.5356 H 0 0 0 0 0 0 5.0612 -0.7882 1.5302 N 0 3 2 0 0 0 4.1779 -0.4891 1.9223 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 61 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 61 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC01875803 > 61_R_28_2_1_62 > 61.9508 > 4.25054e-05 > 1 > 61_R_28_2_1_62 $$$$ ZINC01886806 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.8988 10.4362 8.4772 C 0 0 0 0 0 0 -1.1336 9.3101 7.4643 C 0 0 0 0 0 0 -1.6180 7.7824 8.3368 S 0 0 0 0 0 0 -2.9229 8.0055 8.9693 O 0 0 0 0 0 0 -0.4816 7.3343 9.1493 O 0 0 0 0 0 0 -1.8474 6.5869 6.9935 C 0 0 0 0 0 0 -2.2640 5.2363 7.5915 C 0 0 0 0 0 0 -2.4907 4.1754 6.5199 C 0 0 0 0 0 0 -2.2514 4.4109 5.3330 O 0 0 0 0 0 0 -2.9503 2.9893 6.9207 N 0 0 0 0 0 0 -3.1137 1.9633 5.9821 N 0 0 0 0 0 0 -3.1726 0.6902 6.3873 C 0 0 0 0 0 0 -3.1998 0.4284 7.5903 O 0 0 0 0 0 0 -3.1813 -0.2366 5.3972 N 0 0 0 0 0 0 -3.3389 -1.6647 5.7038 C 0 0 0 0 0 0 -4.5728 -2.3727 5.1370 C 0 0 0 0 0 0 -4.7600 -3.7205 5.5150 C 0 0 0 0 0 0 -5.8594 -4.4608 5.0424 C 0 0 0 0 0 0 -6.7911 -3.8571 4.1806 C 0 0 0 0 0 0 -6.6169 -2.5161 3.7940 C 0 0 0 0 0 0 -5.5151 -1.7688 4.2570 C 0 0 0 0 0 0 -5.4332 -0.4657 3.8394 O 0 0 0 0 0 0 -4.2726 -0.0604 3.2421 C 0 0 0 0 0 0 -3.1139 0.1000 4.0197 C 0 0 0 0 0 0 -1.9229 0.5789 3.4318 C 0 0 0 0 0 0 -1.8927 0.9112 2.0579 C 0 0 0 0 0 0 -3.0594 0.7353 1.2821 C 0 0 0 0 0 0 -4.2458 0.2558 1.8717 C 0 0 0 0 0 0 -0.7880 1.3952 1.4590 N 0 0 0 0 0 0 0.7026 1.9433 2.1252 S 0 0 0 0 0 0 1.4831 2.4070 0.9729 O 0 0 0 0 0 0 1.1893 0.8728 3.0035 O 0 0 0 0 0 0 0.2191 3.3815 3.1286 C 0 0 0 0 0 0 -1.8022 10.6315 9.0566 H 0 0 0 0 0 0 -0.1105 10.1664 9.1814 H 0 0 0 0 0 0 -0.6076 11.3625 7.9826 H 0 0 0 0 0 0 -0.2278 9.1012 6.8984 H 0 0 0 0 0 0 -1.9327 9.5698 6.7725 H 0 0 0 0 0 0 -0.9113 6.4968 6.4455 H 0 0 0 0 0 0 -2.6130 6.9651 6.3184 H 0 0 0 0 0 0 -3.1798 5.3570 8.1720 H 0 0 0 0 0 0 -1.4964 4.8843 8.2821 H 0 0 0 0 0 0 -3.1139 2.6577 7.8661 H 0 0 0 0 0 0 -3.0540 2.3021 5.0318 H 0 0 0 0 0 0 -2.4591 -2.1769 5.3125 H 0 0 0 0 0 0 -3.3210 -1.8539 6.7788 H 0 0 0 0 0 0 -4.0524 -4.1965 6.1786 H 0 0 0 0 0 0 -5.9882 -5.4905 5.3437 H 0 0 0 0 0 0 -7.6390 -4.4199 3.8182 H 0 0 0 0 0 0 -7.3358 -2.0522 3.1350 H 0 0 0 0 0 0 -1.0407 0.6774 4.0464 H 0 0 0 0 0 0 -3.0620 0.9785 0.2293 H 0 0 0 0 0 0 -5.1397 0.1388 1.2770 H 0 0 0 0 0 0 -0.7882 1.4077 0.4507 H 0 0 0 0 0 0 -0.2828 4.1111 2.4978 H 0 0 0 0 0 0 -0.4393 3.0694 3.9347 H 0 0 0 0 0 0 1.1210 3.8210 3.5491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 15 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 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01886806 > -136.459 > 0.000103772 > 1 $$$$ ZINC01889282 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.8105 3.8593 -0.5799 C 0 0 0 0 0 0 -0.3019 3.4629 -1.5365 C 0 0 0 0 0 0 -0.6180 2.0905 -1.6680 C 0 0 0 0 0 0 -1.6342 1.6686 -2.5471 C 0 0 0 0 0 0 -2.3375 2.6325 -3.2951 C 0 0 0 0 0 0 -2.0574 4.0049 -3.1660 C 0 0 0 0 0 0 -1.0344 4.4218 -2.2912 C 0 0 0 0 0 0 -0.6797 6.1893 -2.2413 S 0 0 0 0 0 0 -0.3313 6.5763 -0.8678 O 0 0 0 0 0 0 -1.7216 6.9126 -2.9846 O 0 0 0 0 0 0 0.7663 6.3008 -3.1658 N 0 0 2 0 0 0 0.7561 6.0445 -4.6086 C 0 0 0 0 0 0 1.4933 7.1807 -5.3283 C 0 0 0 0 0 0 1.3717 4.6699 -4.9099 C 0 0 0 0 0 0 -3.3899 2.1994 -4.2276 C 0 0 0 0 0 0 -3.3709 2.4736 -5.6891 C 0 0 0 0 0 0 -2.2786 3.1261 -6.3096 C 0 0 0 0 0 0 -2.2847 3.3719 -7.6960 C 0 0 0 0 0 0 -3.3783 2.9605 -8.4790 C 0 0 0 0 0 0 -4.4642 2.2979 -7.8763 C 0 0 0 0 0 0 -4.4672 2.0488 -6.4838 C 0 0 0 0 0 0 -5.5994 1.3285 -5.8154 C 0 0 0 0 0 0 -6.6309 0.9640 -6.5094 N 0 0 0 0 0 0 -7.6573 0.2978 -5.8395 C 0 0 0 0 0 0 -7.7036 -1.1113 -5.8432 C 0 0 0 0 0 0 -8.7348 -1.7893 -5.1660 C 0 0 0 0 0 0 -9.7369 -1.0623 -4.4884 C 0 0 0 0 0 0 -9.6936 0.3483 -4.4883 C 0 0 0 0 0 0 -8.6619 1.0248 -5.1662 C 0 0 0 0 0 0 -10.8662 -1.7961 -3.7722 C 0 0 0 0 0 0 -12.0789 -2.0686 -4.6746 C 0 0 0 0 0 0 -13.0505 -2.6735 -4.2400 O 0 0 0 0 0 0 -12.0564 -1.6374 -5.9318 N 0 0 0 0 0 0 -5.4070 1.1034 -4.4493 N 0 0 0 0 0 0 -6.1479 0.6024 -3.9766 H 0 0 0 0 0 0 -4.3694 1.5315 -3.7044 N 0 0 0 0 0 0 0.3950 4.3550 0.2984 H 0 0 0 0 0 0 1.3688 2.9889 -0.2344 H 0 0 0 0 0 0 1.5201 4.5359 -1.0544 H 0 0 0 0 0 0 -0.0807 1.3489 -1.0939 H 0 0 0 0 0 0 -1.8696 0.6176 -2.6449 H 0 0 0 0 0 0 -2.6102 4.7360 -3.7388 H 0 0 0 0 0 0 1.5697 5.9399 -2.6573 H 0 0 0 0 0 0 -0.2788 6.0478 -4.9567 H 0 0 0 0 0 0 2.5377 7.2430 -5.0210 H 0 0 0 0 0 0 1.4720 7.0415 -6.4096 H 0 0 0 0 0 0 1.0268 8.1437 -5.1150 H 0 0 0 0 0 0 2.4129 4.6170 -4.5896 H 0 0 0 0 0 0 0.8286 3.8654 -4.4139 H 0 0 0 0 0 0 1.3481 4.4615 -5.9803 H 0 0 0 0 0 0 -1.4226 3.4425 -5.7339 H 0 0 0 0 0 0 -1.4487 3.8750 -8.1604 H 0 0 0 0 0 0 -3.3848 3.1477 -9.5434 H 0 0 0 0 0 0 -5.2957 1.9794 -8.4891 H 0 0 0 0 0 0 -6.9438 -1.6750 -6.3661 H 0 0 0 0 0 0 -8.7576 -2.8700 -5.1771 H 0 0 0 0 0 0 -10.4563 0.9182 -3.9764 H 0 0 0 0 0 0 -8.6407 2.1057 -5.1686 H 0 0 0 0 0 0 -10.4999 -2.7465 -3.3826 H 0 0 0 0 0 0 -11.1960 -1.2155 -2.9099 H 0 0 0 0 0 0 -11.2397 -1.1431 -6.2631 H 0 0 0 0 0 0 -12.8524 -1.8162 -6.5215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC01889282 > 6.33567 > 0.000123758 > 1 > 11_S_8_12_43 $$$$ ZINC01893284 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.6674 -1.3766 -6.3107 C 0 0 0 0 0 0 4.5626 -2.3460 -5.8875 C 0 0 0 0 0 0 5.0515 -3.1359 -4.8147 O 0 0 0 0 0 0 4.2113 -4.0710 -4.2454 C 0 0 0 0 0 0 2.8928 -4.3214 -4.6998 C 0 0 0 0 0 0 2.0894 -5.2856 -4.0646 C 0 0 0 0 0 0 2.5834 -6.0134 -2.9651 C 0 0 0 0 0 0 3.8998 -5.7773 -2.5213 C 0 0 0 0 0 0 4.7205 -4.8094 -3.1522 C 0 0 0 0 0 0 6.0123 -4.5300 -2.7551 O 0 0 0 0 0 0 6.5910 -5.3181 -1.7272 C 0 0 0 0 0 0 1.7282 -6.9826 -2.2755 C 0 0 0 0 0 0 1.5607 -7.1948 -0.8686 C 0 0 0 0 0 0 0.6518 -8.1995 -0.8317 C 0 0 0 0 0 0 0.2931 -8.5621 -2.0976 N 0 0 0 0 0 0 -0.3712 -9.2780 -2.3581 H 0 0 0 0 0 0 0.9568 -7.8039 -2.9978 N 0 0 0 0 0 0 0.1694 -8.7231 0.3210 O 0 0 0 0 0 0 0.5224 -8.1231 1.5125 C 0 0 0 0 0 0 1.4112 -7.0942 1.5781 C 0 0 0 0 0 0 2.1448 -6.5395 0.3552 C 0 0 2 0 0 0 3.1862 -6.8424 0.4653 H 0 0 0 0 0 0 2.0976 -5.0191 0.2658 C 0 0 0 0 0 0 3.2610 -4.2573 0.4979 C 0 0 0 0 0 0 3.2260 -2.8556 0.3766 C 0 0 0 0 0 0 2.0346 -2.1896 0.0288 C 0 0 0 0 0 0 0.8620 -2.9556 -0.1843 C 0 0 0 0 0 0 0.8956 -4.3581 -0.0645 C 0 0 0 0 0 0 2.0965 -0.8183 -0.0807 O 0 0 0 0 0 0 0.9256 -0.1258 -0.5139 C 0 0 0 0 0 0 1.2410 1.3657 -0.6447 C 0 0 0 0 0 0 0.3752 2.1729 -0.9599 O 0 0 0 0 0 0 2.4893 1.7501 -0.4060 N 0 0 0 0 0 0 1.7510 -6.4907 2.8282 C 0 0 0 0 0 0 2.0238 -6.0488 3.8640 N 0 0 0 0 0 0 -0.1389 -8.6881 2.5895 N 0 0 0 0 0 0 6.5567 -1.9182 -6.6336 H 0 0 0 0 0 0 5.3392 -0.7449 -7.1359 H 0 0 0 0 0 0 5.9532 -0.7280 -5.4825 H 0 0 0 0 0 0 4.2872 -2.9794 -6.7321 H 0 0 0 0 0 0 3.6809 -1.7836 -5.5764 H 0 0 0 0 0 0 2.4697 -3.7846 -5.5339 H 0 0 0 0 0 0 1.0826 -5.4639 -4.4142 H 0 0 0 0 0 0 4.2593 -6.3514 -1.6839 H 0 0 0 0 0 0 7.6231 -5.0035 -1.5732 H 0 0 0 0 0 0 6.0635 -5.1888 -0.7819 H 0 0 0 0 0 0 6.6053 -6.3756 -1.9944 H 0 0 0 0 0 0 4.1918 -4.7390 0.7580 H 0 0 0 0 0 0 4.1269 -2.2839 0.5436 H 0 0 0 0 0 0 -0.0768 -2.4935 -0.4481 H 0 0 0 0 0 0 -0.0052 -4.9271 -0.2455 H 0 0 0 0 0 0 0.1144 -0.2512 0.2047 H 0 0 0 0 0 0 0.5921 -0.4950 -1.4850 H 0 0 0 0 0 0 3.1547 1.0348 -0.1506 H 0 0 0 0 0 0 2.7327 2.7229 -0.4837 H 0 0 0 0 0 0 -0.8001 -9.4427 2.4633 H 0 0 0 0 0 0 -0.0285 -8.3646 3.5430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 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 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC01893284 > 21_S_13_20_23_22 > 28.1239 > 9.95894e-05 > 1 > 21_S_13_20_23_22 $$$$ ZINC01893284 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.9821 -1.2819 -5.9944 C 0 0 0 0 0 0 4.9004 -2.3124 -5.6669 C 0 0 0 0 0 0 5.3364 -3.0751 -4.5522 O 0 0 0 0 0 0 4.4943 -4.0396 -4.0387 C 0 0 0 0 0 0 3.2448 -4.3775 -4.6142 C 0 0 0 0 0 0 2.4341 -5.3682 -4.0315 C 0 0 0 0 0 0 2.8513 -6.0379 -2.8650 C 0 0 0 0 0 0 4.0990 -5.7102 -2.2987 C 0 0 0 0 0 0 4.9263 -4.7139 -2.8738 C 0 0 0 0 0 0 6.1522 -4.3477 -2.3569 O 0 0 0 0 0 0 6.6144 -4.9945 -1.1816 C 0 0 0 0 0 0 1.9978 -7.0407 -2.2404 C 0 0 0 0 0 0 1.6319 -7.2490 -0.9382 C 0 0 0 0 0 0 0.7729 -8.3675 -1.0088 C 0 0 0 0 0 0 0.6026 -8.8451 -2.2291 N 0 0 0 0 0 0 1.4493 -8.1367 -3.9811 H 0 0 0 0 0 0 1.3630 -8.0183 -2.9805 N 0 0 0 0 0 0 0.1222 -8.9241 0.0593 O 0 0 0 0 0 0 0.1771 -8.2147 1.2442 C 0 0 0 0 0 0 0.9606 -7.1119 1.4232 C 0 0 0 0 0 0 1.9295 -6.5649 0.3671 C 0 0 2 0 0 0 2.9259 -6.8537 0.7025 H 0 0 0 0 0 0 1.8989 -5.0471 0.2329 C 0 0 0 0 0 0 3.0043 -4.2739 0.6428 C 0 0 0 0 0 0 2.9927 -2.8768 0.4734 C 0 0 0 0 0 0 1.8824 -2.2273 -0.1004 C 0 0 0 0 0 0 0.7635 -3.0042 -0.4903 C 0 0 0 0 0 0 0.7736 -4.4020 -0.3222 C 0 0 0 0 0 0 1.9651 -0.8602 -0.2432 O 0 0 0 0 0 0 0.9058 -0.1925 -0.9290 C 0 0 0 0 0 0 1.2501 1.2920 -1.0672 C 0 0 0 0 0 0 0.4922 2.0695 -1.6342 O 0 0 0 0 0 0 2.4021 1.7037 -0.5512 N 0 0 0 0 0 0 0.9584 -6.4110 2.6690 C 0 0 0 0 0 0 0.9522 -5.8860 3.7021 N 0 0 0 0 0 0 -0.6656 -8.7593 2.2000 N 0 0 0 0 0 0 6.9258 -1.7716 -6.2355 H 0 0 0 0 0 0 5.6933 -0.6683 -6.8476 H 0 0 0 0 0 0 6.1567 -0.6191 -5.1467 H 0 0 0 0 0 0 4.7368 -2.9590 -6.5302 H 0 0 0 0 0 0 3.9645 -1.8004 -5.4372 H 0 0 0 0 0 0 2.8808 -3.8842 -5.5018 H 0 0 0 0 0 0 1.4747 -5.5954 -4.4729 H 0 0 0 0 0 0 4.3983 -6.2368 -1.4070 H 0 0 0 0 0 0 7.5906 -4.5919 -0.9117 H 0 0 0 0 0 0 5.9427 -4.8196 -0.3406 H 0 0 0 0 0 0 6.7323 -6.0677 -1.3363 H 0 0 0 0 0 0 3.8734 -4.7445 1.0779 H 0 0 0 0 0 0 3.8503 -2.2957 0.7792 H 0 0 0 0 0 0 -0.1149 -2.5542 -0.9267 H 0 0 0 0 0 0 -0.0816 -4.9820 -0.6394 H 0 0 0 0 0 0 -0.0307 -0.2850 -0.3770 H 0 0 0 0 0 0 0.7650 -0.6091 -1.9276 H 0 0 0 0 0 0 2.9830 1.0120 -0.0999 H 0 0 0 0 0 0 2.6601 2.6731 -0.6240 H 0 0 0 0 0 0 -1.2404 -9.5631 1.9827 H 0 0 0 0 0 0 -0.7997 -8.3643 3.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC01893284 > 21_S_13_20_23_22 > 29.7812 > 7.66261e-05 > 1 > 21_S_13_20_23_22 $$$$ ZINC01902817 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1552 -6.0007 -11.4149 C 0 0 0 0 0 0 -0.2240 -5.7953 -10.0266 C 0 0 0 0 0 0 0.9694 -5.7337 -9.2743 C 0 0 0 0 0 0 2.1793 -5.8987 -9.9823 C 0 0 0 0 0 0 2.2552 -6.0903 -11.3126 N 0 0 0 0 0 0 1.1071 -6.1433 -12.0117 C 0 0 0 0 0 0 0.9676 -5.5253 -7.8265 C 0 0 0 0 0 0 1.9247 -5.8762 -6.9046 C 0 0 0 0 0 0 1.5867 -5.4895 -5.5737 C 0 0 0 0 0 0 0.3826 -4.8434 -5.4999 C 0 0 0 0 0 0 -0.3818 -4.7154 -7.0591 S 0 0 0 0 0 0 -0.3725 -4.1873 -4.0330 S 0 0 0 0 0 0 -0.0756 -5.1137 -2.9337 O 0 0 0 0 0 0 -1.7471 -3.7950 -4.3697 O 0 0 0 0 0 0 0.5010 -2.7561 -3.7137 N 0 0 1 0 0 0 0.3258 -1.6199 -4.6165 C 0 0 2 0 0 0 -0.6999 -1.5791 -4.9878 H 0 0 0 0 0 0 1.3326 -1.6226 -5.7747 C 0 0 0 0 0 0 1.8312 -0.1748 -5.8839 C 0 0 0 0 0 0 1.4540 0.4622 -4.6291 N 0 0 0 0 0 0 0.6107 -0.3042 -3.9222 C 0 0 0 0 0 0 0.1177 -0.0350 -2.8277 O 0 0 0 0 0 0 2.0636 1.7546 -4.2776 C 0 0 0 0 0 0 2.2153 2.0850 -2.7904 C 0 0 0 0 0 0 3.4522 1.8440 -2.1500 C 0 0 0 0 0 0 3.6320 2.1685 -0.7854 C 0 0 0 0 0 0 2.5676 2.7491 -0.0611 C 0 0 0 0 0 0 1.3330 2.9901 -0.6939 C 0 0 0 0 0 0 1.1513 2.6499 -2.0470 C 0 0 0 0 0 0 -0.0726 2.8313 -2.6118 O 0 0 0 0 0 0 4.9088 1.9064 -0.1242 C 0 0 0 0 0 0 6.9625 2.0757 -0.3029 H 0 0 0 0 0 0 4.9383 1.3226 1.0737 N 0 0 0 0 0 0 -1.0527 -6.0543 -12.0133 H 0 0 0 0 0 0 -1.1899 -5.6941 -9.5544 H 0 0 0 0 0 0 3.1275 -5.8632 -9.4664 H 0 0 0 0 0 0 1.1973 -6.3032 -13.0761 H 0 0 0 0 0 0 2.8445 -6.3975 -7.1293 H 0 0 0 0 0 0 2.2196 -5.6903 -4.7216 H 0 0 0 0 0 0 0.2495 -2.4605 -2.7695 H 0 0 0 0 0 0 2.1704 -2.2889 -5.5618 H 0 0 0 0 0 0 0.8806 -1.9592 -6.7087 H 0 0 0 0 0 0 1.3395 0.3425 -6.7097 H 0 0 0 0 0 0 2.9078 -0.1399 -6.0564 H 0 0 0 0 0 0 1.4636 2.5388 -4.7422 H 0 0 0 0 0 0 3.0435 1.8287 -4.7501 H 0 0 0 0 0 0 4.2596 1.3946 -2.7114 H 0 0 0 0 0 0 2.6856 3.0217 0.9787 H 0 0 0 0 0 0 0.5128 3.4261 -0.1395 H 0 0 0 0 0 0 -0.4802 1.9878 -2.7812 H 0 0 0 0 0 0 4.0627 1.0105 1.4752 H 0 0 0 0 0 0 5.7871 1.1386 1.5871 H 0 0 0 0 0 0 6.0560 2.2475 -0.7112 N 0 3 0 0 0 0 6.0150 2.7693 -1.5772 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 31 33 1 0 0 0 31 53 2 0 0 0 32 53 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01902817 > 16_R_15_21_18_17 > -65.221 > 7.76228e-05 > 1 > 15_R_12_16_40 > 16_R_15_21_18_17 $$$$ ZINC01902820 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.9776 7.6863 -2.8678 C 0 0 0 0 0 0 -3.0028 7.1676 -3.8451 N 0 0 1 0 0 0 -2.8350 5.7017 -3.9665 C 0 0 2 0 0 0 -2.1080 5.4847 -4.7499 H 0 0 0 0 0 0 -4.1512 4.9714 -4.2749 C 0 0 0 0 0 0 -4.4259 4.0717 -3.0632 C 0 0 0 0 0 0 -3.2230 4.1127 -2.2408 N 0 0 0 0 0 0 -2.3291 5.0101 -2.7082 C 0 0 0 0 0 0 -1.2212 5.2838 -2.2358 O 0 0 0 0 0 0 -3.2188 3.2750 -1.0228 C 0 0 0 0 0 0 -2.2663 3.6880 0.0674 C 0 0 0 0 0 0 -0.8496 3.6003 -0.0510 C 0 0 0 0 0 0 -0.1890 4.3063 0.9142 C 0 0 0 0 0 0 -1.2704 4.7986 2.1892 S 0 0 0 0 0 0 -2.6441 4.2429 1.2661 C 0 0 0 0 0 0 1.1862 4.7134 0.8772 C 0 0 0 0 0 0 2.6015 5.5129 -0.4431 H 0 0 0 0 0 0 1.9575 4.6462 1.9692 N 0 0 0 0 0 0 -2.5777 8.1637 -5.1888 S 0 0 0 0 0 0 -2.5958 9.5545 -4.7150 O 0 0 0 0 0 0 -1.3676 7.5848 -5.7901 O 0 0 0 0 0 0 -3.9538 7.9159 -6.3063 C 0 0 0 0 0 0 -5.0774 8.7615 -6.2310 C 0 0 0 0 0 0 -6.1736 8.5418 -7.0890 C 0 0 0 0 0 0 -6.1417 7.4777 -8.0156 C 0 0 0 0 0 0 -7.2355 7.2477 -8.8728 C 0 0 0 0 0 0 -7.2025 6.1851 -9.7971 C 0 0 0 0 0 0 -6.0700 5.3369 -9.8771 C 0 0 0 0 0 0 -4.9786 5.5739 -9.0180 C 0 0 0 0 0 0 -5.0051 6.6346 -8.0902 C 0 0 0 0 0 0 -3.9070 6.8598 -7.2359 C 0 0 0 0 0 0 -5.9550 4.2757 -10.7474 O 0 0 0 0 0 0 -7.0086 4.0501 -11.6731 C 0 0 0 0 0 0 -4.0119 7.0797 -1.9637 H 0 0 0 0 0 0 -3.7035 8.6997 -2.5707 H 0 0 0 0 0 0 -4.9754 7.7256 -3.3051 H 0 0 0 0 0 0 -4.0292 4.3615 -5.1715 H 0 0 0 0 0 0 -4.9872 5.6433 -4.4710 H 0 0 0 0 0 0 -4.6592 3.0507 -3.3697 H 0 0 0 0 0 0 -5.2725 4.4532 -2.4902 H 0 0 0 0 0 0 -2.9912 2.2544 -1.3332 H 0 0 0 0 0 0 -4.2343 3.2349 -0.6261 H 0 0 0 0 0 0 -0.3799 3.1806 -0.9293 H 0 0 0 0 0 0 -3.6447 4.4088 1.6462 H 0 0 0 0 0 0 2.9247 4.9310 1.9978 H 0 0 0 0 0 0 1.5370 4.2934 2.8209 H 0 0 0 0 0 0 -5.0900 9.5732 -5.5177 H 0 0 0 0 0 0 -7.0347 9.1926 -7.0337 H 0 0 0 0 0 0 -8.1070 7.8850 -8.8295 H 0 0 0 0 0 0 -8.0607 6.0426 -10.4359 H 0 0 0 0 0 0 -4.1141 4.9295 -9.0843 H 0 0 0 0 0 0 -3.0296 6.2315 -7.2820 H 0 0 0 0 0 0 -6.7550 3.2003 -12.3069 H 0 0 0 0 0 0 -7.9434 3.8130 -11.1634 H 0 0 0 0 0 0 -7.1598 4.9124 -12.3241 H 0 0 0 0 0 0 1.6634 5.1798 -0.2845 N 0 3 0 0 0 0 0.9847 5.2918 -1.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 16 18 1 0 0 0 16 56 2 0 0 0 17 56 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01902820 > 3_R_2_8_5_4 > -5.98077 > 9.63115e-05 > 1 > 2_S_19_3_1 > 3_R_2_8_5_4 $$$$ ZINC01903301 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.6368 -4.7437 -2.5042 C 0 0 0 0 0 0 -1.9351 -3.8308 -1.3596 C 0 0 0 0 0 0 -1.2655 -3.8966 -0.2082 N 0 0 0 0 0 0 -1.8446 -2.8813 0.5320 C 0 0 0 0 0 0 -2.8702 -2.2369 -0.2018 C 0 0 0 0 0 0 -2.8979 -2.8790 -1.4331 N 0 0 0 0 0 0 -3.7719 -2.5682 -2.5529 C 0 0 0 0 0 0 -3.0413 -1.7640 -3.6146 C 0 0 0 0 0 0 -2.4537 -0.5225 -3.2876 C 0 0 0 0 0 0 -1.7602 0.2134 -4.2682 C 0 0 0 0 0 0 -1.6589 -0.2847 -5.5813 C 0 0 0 0 0 0 -2.2511 -1.5182 -5.9135 C 0 0 0 0 0 0 -2.9409 -2.2567 -4.9327 C 0 0 0 0 0 0 -3.6416 -1.1933 0.2175 N 0 0 0 0 0 0 -3.3272 -0.8501 1.4648 C 0 0 0 0 0 0 -2.3915 -1.3403 2.2727 N 0 0 0 0 0 0 -1.6216 -2.3603 1.8287 C 0 0 0 0 0 0 -0.6699 -2.8242 2.6977 O 0 0 0 0 0 0 0.6354 -2.6992 2.3034 C 0 0 0 0 0 0 1.2710 -1.4407 2.3385 C 0 0 0 0 0 0 2.6182 -1.3205 1.9490 C 0 0 0 0 0 0 3.3296 -2.4570 1.5177 C 0 0 0 0 0 0 2.6985 -3.7190 1.4626 C 0 0 0 0 0 0 1.3544 -3.8358 1.8844 C 0 0 0 0 0 0 3.4909 -4.9257 1.0371 C 0 0 0 0 0 0 4.5986 -5.1102 1.5400 O 0 0 0 0 0 0 2.9714 -5.7585 0.1010 N 0 0 0 0 0 0 3.6675 -7.0015 -0.2400 C 0 0 0 0 0 0 1.7885 -5.4725 -0.7168 C 0 0 0 0 0 0 -4.0289 0.1672 1.9881 O 0 0 0 0 0 0 -3.6633 1.4003 1.5139 C 0 0 0 0 0 0 -4.5323 2.0889 0.6428 C 0 0 0 0 0 0 -4.1841 3.3650 0.1475 C 0 0 0 0 0 0 -2.9593 3.9526 0.5386 C 0 0 0 0 0 0 -2.0946 3.2671 1.4166 C 0 0 0 0 0 0 -2.4406 1.9928 1.9046 C 0 0 0 0 0 0 -1.5856 1.3507 2.7507 O 0 0 0 0 0 0 -5.0876 4.0678 -0.7601 C 0 0 0 0 0 0 -4.6143 4.6682 -1.8521 N 0 0 0 0 0 0 -2.5333 -5.2847 -2.8057 H 0 0 0 0 0 0 -1.2612 -4.1723 -3.3531 H 0 0 0 0 0 0 -0.8780 -5.4732 -2.2203 H 0 0 0 0 0 0 -4.1692 -3.4961 -2.9656 H 0 0 0 0 0 0 -4.6281 -1.9954 -2.1939 H 0 0 0 0 0 0 -2.5251 -0.1373 -2.2813 H 0 0 0 0 0 0 -1.2981 1.1562 -4.0154 H 0 0 0 0 0 0 -1.1239 0.2757 -6.3350 H 0 0 0 0 0 0 -2.1722 -1.9002 -6.9217 H 0 0 0 0 0 0 -3.3872 -3.2040 -5.2004 H 0 0 0 0 0 0 0.7314 -0.5694 2.6805 H 0 0 0 0 0 0 3.1118 -0.3604 1.9925 H 0 0 0 0 0 0 4.3698 -2.3658 1.2347 H 0 0 0 0 0 0 0.8653 -4.7992 1.8846 H 0 0 0 0 0 0 4.0197 -7.5146 0.6571 H 0 0 0 0 0 0 3.0240 -7.7002 -0.7753 H 0 0 0 0 0 0 4.5355 -6.7880 -0.8651 H 0 0 0 0 0 0 1.6496 -4.4037 -0.8862 H 0 0 0 0 0 0 1.8665 -5.9332 -1.7019 H 0 0 0 0 0 0 0.8914 -5.8631 -0.2361 H 0 0 0 0 0 0 -5.4560 1.6109 0.3471 H 0 0 0 0 0 0 -2.6780 4.9362 0.1872 H 0 0 0 0 0 0 -1.1605 3.7170 1.7255 H 0 0 0 0 0 0 -1.8390 0.4457 2.9332 H 0 0 0 0 0 0 -7.0639 4.5701 -1.1118 H 0 0 0 0 0 0 -3.6311 4.5692 -2.0702 H 0 0 0 0 0 0 -5.1928 5.1814 -2.5003 H 0 0 0 0 0 0 -6.3956 4.1164 -0.5070 N 0 3 0 0 0 0 -6.7359 3.7179 0.3591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 17 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 67 2 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 64 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC01903301 > -48.1483 > 0.000135247 > 1 $$$$ ZINC01909188 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.4503 2.1587 0.9774 C 0 0 0 0 0 0 -1.4570 3.5443 0.7302 C 0 0 0 0 0 0 -0.2524 4.2374 0.4788 C 0 0 0 0 0 0 0.9598 3.5134 0.4952 C 0 0 0 0 0 0 0.9870 2.1224 0.7503 C 0 0 0 0 0 0 -0.2337 1.4506 0.9864 C 0 0 0 0 0 0 2.2698 1.3908 0.7770 N 0 3 0 0 0 0 2.2401 0.1764 0.9395 O 0 0 0 0 0 0 3.3029 2.0406 0.6497 O 0 5 0 0 0 0 -0.2469 5.6901 0.2203 C 0 0 0 0 0 0 0.5409 6.5253 1.0381 C 0 0 0 0 0 0 0.5746 7.9189 0.8376 C 0 0 0 0 0 0 -0.1925 8.4837 -0.2016 C 0 0 0 0 0 0 -0.9823 7.6759 -1.0508 C 0 0 0 0 0 0 -0.9988 6.2713 -0.8319 C 0 0 0 0 0 0 -1.7342 5.4515 -1.6438 O 0 0 0 0 0 0 -1.7360 8.3114 -2.1381 C 0 0 0 0 0 0 -1.9611 7.9063 -3.4297 C 0 0 0 0 0 0 -2.7583 8.9109 -4.0601 C 0 0 0 0 0 0 -3.0008 9.9389 -3.1088 C 0 0 0 0 0 0 -2.3589 9.5381 -1.9543 N 0 0 0 0 0 0 -2.3537 10.0067 -1.0619 H 0 0 0 0 0 0 -3.7719 11.0588 -3.4738 C 0 0 0 0 0 0 -4.2820 11.1206 -4.7905 C 0 0 0 0 0 0 -4.0086 10.0679 -5.6956 C 0 0 0 0 0 0 -4.4694 10.0773 -6.9532 N 0 0 0 0 0 0 1.4602 8.8003 1.7090 C 0 0 0 0 0 0 0.8556 9.0081 3.1012 C 0 0 0 0 0 0 -0.0857 9.7809 3.2634 O 0 0 0 0 0 0 1.3930 8.3270 4.1238 N 0 0 0 0 0 0 0.8910 8.3826 5.4948 C 0 0 0 0 0 0 1.1938 9.7412 6.1726 C 0 0 0 0 0 0 -0.7764 9.9368 7.6802 C 0 0 0 0 0 0 -1.2295 10.0557 9.1485 C 0 0 0 0 0 0 -0.5674 11.1610 9.7445 O 0 0 0 0 0 0 0.8438 11.0096 9.7776 C 0 0 0 0 0 0 1.3636 10.9263 8.3295 C 0 0 0 0 0 0 -2.3779 1.6361 1.1667 H 0 0 0 0 0 0 -2.3982 4.0777 0.7416 H 0 0 0 0 0 0 1.8884 4.0326 0.3037 H 0 0 0 0 0 0 -0.2373 0.3866 1.1815 H 0 0 0 0 0 0 1.1264 6.0814 1.8304 H 0 0 0 0 0 0 -0.1487 9.5500 -0.3690 H 0 0 0 0 0 0 -1.6148 4.5341 -1.4351 H 0 0 0 0 0 0 -1.6055 6.9788 -3.8568 H 0 0 0 0 0 0 -3.9719 11.8521 -2.7697 H 0 0 0 0 0 0 -4.8768 11.9765 -5.0836 H 0 0 0 0 0 0 -5.0343 10.8357 -7.3106 H 0 0 0 0 0 0 -4.2879 9.3344 -7.6124 H 0 0 0 0 0 0 2.4535 8.3560 1.7834 H 0 0 0 0 0 0 1.5964 9.7754 1.2394 H 0 0 0 0 0 0 2.1546 7.6947 3.9179 H 0 0 0 0 0 0 -0.1816 8.1828 5.4700 H 0 0 0 0 0 0 1.3472 7.5666 6.0566 H 0 0 0 0 0 0 2.2753 9.8897 6.1606 H 0 0 0 0 0 0 0.7713 10.5693 5.5999 H 0 0 0 0 0 0 -1.1181 10.8140 7.1264 H 0 0 0 0 0 0 -1.2655 9.0735 7.2285 H 0 0 0 0 0 0 -1.0197 9.1408 9.7056 H 0 0 0 0 0 0 -2.3069 10.2185 9.1996 H 0 0 0 0 0 0 1.1194 10.1237 10.3525 H 0 0 0 0 0 0 1.2811 11.8688 10.2879 H 0 0 0 0 0 0 2.4457 10.7828 8.3416 H 0 0 0 0 0 0 1.1789 11.8773 7.8251 H 0 0 0 0 0 0 -3.2610 9.0155 -5.2888 N 0 3 0 0 0 0 -3.0556 8.2460 -5.9259 H 0 0 0 0 0 0 0.7054 9.8238 7.5772 N 0 3 0 0 0 0 0.9765 8.9645 8.0366 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 65 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 67 1 0 0 0 65 66 1 0 0 0 67 68 1 0 0 0 M CHG 4 7 1 9 -1 65 1 67 1 M END > ZINC01909188 > 82.9257 > 4.84658e-05 > 1 $$$$ ZINC01909195 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.2699 8.4954 8.6017 C 0 0 0 0 0 0 0.5796 10.8184 8.2160 C 0 0 0 0 0 0 1.2029 9.4142 6.2892 C 0 0 0 0 0 0 0.8834 8.1112 5.5156 C 0 0 0 0 0 0 1.3740 8.1507 4.1402 N 0 0 0 0 0 0 0.8218 8.8947 3.1707 C 0 0 0 0 0 0 -0.1142 9.6571 3.3997 O 0 0 0 0 0 0 1.4017 8.7743 1.7576 C 0 0 0 0 0 0 0.5362 7.8932 0.8652 C 0 0 0 0 0 0 0.5337 6.4947 1.0329 C 0 0 0 0 0 0 -0.2331 5.6608 0.1940 C 0 0 0 0 0 0 -0.9948 6.2487 -0.8471 C 0 0 0 0 0 0 -1.0090 7.6579 -1.0342 C 0 0 0 0 0 0 -0.2408 8.4640 -0.1637 C 0 0 0 0 0 0 -1.7720 8.2996 -2.1114 C 0 0 0 0 0 0 -1.9757 7.9204 -3.4144 C 0 0 0 0 0 0 -2.7969 8.9169 -4.0264 C 0 0 0 0 0 0 -3.0757 9.9139 -3.0523 C 0 0 0 0 0 0 -2.4306 9.5035 -1.9028 N 0 0 0 0 0 0 -2.4466 9.9500 -0.9994 H 0 0 0 0 0 0 -3.8763 11.0199 -3.3961 C 0 0 0 0 0 0 -4.3788 11.0991 -4.7147 C 0 0 0 0 0 0 -4.0689 10.0772 -5.6429 C 0 0 0 0 0 0 -4.5212 10.1039 -6.9034 N 0 0 0 0 0 0 -1.7091 5.4317 -1.6802 O 0 0 0 0 0 0 -0.2065 4.2028 0.4197 C 0 0 0 0 0 0 -1.3961 3.4766 0.6489 C 0 0 0 0 0 0 -1.3585 2.0864 0.8650 C 0 0 0 0 0 0 -0.1260 1.4064 0.8652 C 0 0 0 0 0 0 1.0800 2.1113 0.6514 C 0 0 0 0 0 0 1.0220 3.5066 0.4269 C 0 0 0 0 0 0 2.3795 1.4093 0.6700 N 0 3 0 0 0 0 2.3771 0.1907 0.8000 O 0 0 0 0 0 0 3.3979 2.0866 0.5703 O 0 5 0 0 0 0 2.3306 8.7216 8.7263 H 0 0 0 0 0 0 0.8021 8.5459 9.5868 H 0 0 0 0 0 0 1.1815 7.4624 8.2643 H 0 0 0 0 0 0 0.0163 11.4904 7.5658 H 0 0 0 0 0 0 0.0915 10.8323 9.1923 H 0 0 0 0 0 0 1.5836 11.2298 8.3368 H 0 0 0 0 0 0 2.2820 9.5723 6.3396 H 0 0 0 0 0 0 0.8006 10.2627 5.7327 H 0 0 0 0 0 0 -0.1935 7.9278 5.4994 H 0 0 0 0 0 0 1.3397 7.2464 5.9978 H 0 0 0 0 0 0 2.1320 7.5323 3.8830 H 0 0 0 0 0 0 2.4146 8.3709 1.7922 H 0 0 0 0 0 0 1.4862 9.7740 1.3294 H 0 0 0 0 0 0 1.1276 6.0452 1.8156 H 0 0 0 0 0 0 -0.2205 9.5343 -0.3083 H 0 0 0 0 0 0 -1.5910 7.0141 -3.8613 H 0 0 0 0 0 0 -4.1043 11.7896 -2.6746 H 0 0 0 0 0 0 -4.9962 11.9443 -4.9915 H 0 0 0 0 0 0 -5.1061 10.8539 -7.2463 H 0 0 0 0 0 0 -4.3147 9.3825 -7.5788 H 0 0 0 0 0 0 -1.5702 4.5123 -1.4933 H 0 0 0 0 0 0 -2.3495 3.9876 0.6669 H 0 0 0 0 0 0 -2.2748 1.5383 1.0372 H 0 0 0 0 0 0 -0.1059 0.3385 1.0365 H 0 0 0 0 0 0 1.9393 4.0509 0.2520 H 0 0 0 0 0 0 0.6223 9.4431 7.6594 N 0 3 0 0 0 0 -0.3446 9.1581 7.5668 H 0 0 0 0 0 0 -3.2939 9.0371 -5.2560 N 0 3 0 0 0 0 -3.0620 8.2897 -5.9101 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 60 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 49 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 62 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 62 2 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 M CHG 4 32 1 34 -1 60 1 62 1 M END > ZINC01909195 > 69.968 > 5.82539e-05 > 1 $$$$ ZINC01909869 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.7604 0.5049 -1.6728 C 0 0 0 0 0 0 -3.9073 -0.2387 -0.6530 C 0 0 0 0 0 0 -2.6511 0.1548 -0.3780 C 0 0 0 0 0 0 -1.8744 -0.5707 0.5957 C 0 0 0 0 0 0 -2.4098 -1.6152 1.2627 C 0 0 0 0 0 0 -3.7919 -2.0320 1.0035 C 0 0 0 0 0 0 -4.3259 -2.9329 1.6622 O 0 0 0 0 0 0 -4.4747 -1.3540 0.0281 N 0 0 0 0 0 0 -5.7754 -1.9135 -0.4014 C 0 0 0 0 0 0 -6.9488 -1.3392 0.3948 C 0 0 0 0 0 0 -7.7333 -0.5614 -0.1427 O 0 0 0 0 0 0 -7.0542 -1.7506 1.6703 N 0 0 0 0 0 0 -8.0512 -1.4302 2.6976 C 0 0 0 0 0 0 -9.1988 -0.5213 2.2782 C 0 0 0 0 0 0 -10.3459 -1.0659 1.6645 C 0 0 0 0 0 0 -11.3693 -0.2180 1.1951 C 0 0 0 0 0 0 -11.2559 1.1855 1.3328 C 0 0 0 0 0 0 -10.1151 1.7243 1.9778 C 0 0 0 0 0 0 -9.0939 0.8749 2.4436 C 0 0 0 0 0 0 -9.9928 3.0619 2.1571 F 0 0 0 0 0 0 -12.3115 2.0530 0.7952 C 0 0 0 0 0 0 -12.8944 1.7639 -0.3728 N 0 0 0 0 0 0 -1.7137 -2.3759 2.2171 N 0 0 0 0 0 0 -0.1353 -2.1163 2.8281 S 0 0 0 0 0 0 0.7515 -1.8915 1.6791 O 0 0 0 0 0 0 0.1172 -3.2150 3.7682 O 0 0 0 0 0 0 -0.3011 -0.5576 3.7901 C 0 0 0 0 0 0 1.0410 -0.1168 4.3447 C 0 0 0 0 0 0 1.4942 -0.6169 5.5845 C 0 0 0 0 0 0 2.7351 -0.2010 6.1037 C 0 0 0 0 0 0 3.5280 0.7160 5.3877 C 0 0 0 0 0 0 3.0808 1.2146 4.1494 C 0 0 0 0 0 0 1.8402 0.8001 3.6280 C 0 0 0 0 0 0 -5.7736 0.6842 -1.3168 H 0 0 0 0 0 0 -4.3312 1.4834 -1.8919 H 0 0 0 0 0 0 -4.8062 -0.0464 -2.6127 H 0 0 0 0 0 0 -2.2129 1.0025 -0.8880 H 0 0 0 0 0 0 -0.8506 -0.2656 0.7537 H 0 0 0 0 0 0 -5.9479 -1.7417 -1.4629 H 0 0 0 0 0 0 -5.7928 -3.0021 -0.3195 H 0 0 0 0 0 0 -6.3237 -2.3934 1.9621 H 0 0 0 0 0 0 -8.4646 -2.3683 3.0708 H 0 0 0 0 0 0 -7.5309 -0.9788 3.5434 H 0 0 0 0 0 0 -10.4242 -2.1359 1.5236 H 0 0 0 0 0 0 -12.2354 -0.6592 0.7217 H 0 0 0 0 0 0 -8.2141 1.3043 2.9010 H 0 0 0 0 0 0 -13.4686 3.7428 1.1366 H 0 0 0 0 0 0 -12.5160 1.0039 -0.9241 H 0 0 0 0 0 0 -13.6350 2.3176 -0.7759 H 0 0 0 0 0 0 -2.2317 -3.1451 2.6447 H 0 0 0 0 0 0 -0.7080 0.2099 3.1381 H 0 0 0 0 0 0 -1.0061 -0.7354 4.5985 H 0 0 0 0 0 0 0.9036 -1.3317 6.1400 H 0 0 0 0 0 0 3.0832 -0.5912 7.0493 H 0 0 0 0 0 0 4.4827 1.0303 5.7845 H 0 0 0 0 0 0 3.6944 1.9108 3.5961 H 0 0 0 0 0 0 1.5183 1.1833 2.6703 H 0 0 0 0 0 0 -12.7302 3.1350 1.4555 N 0 3 0 0 0 0 -12.2009 3.4184 2.2734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 21 22 1 0 0 0 21 58 2 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 47 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC01909869 > -43.7937 > 9.31261e-05 > 1 $$$$ ZINC01909903 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.1440 0.0694 -6.3454 C 0 0 0 0 0 0 -5.1434 -0.2481 -5.2434 C 0 0 0 0 0 0 -3.8320 0.0512 -5.3697 C 0 0 0 0 0 0 -2.9088 -0.2291 -4.3639 N 0 0 0 0 0 0 -3.2901 -0.7959 -3.2611 C 0 0 0 0 0 0 -4.7496 -1.1957 -3.0506 C 0 0 0 0 0 0 -5.0820 -1.8193 -2.0347 O 0 0 0 0 0 0 -5.6124 -0.8823 -4.0594 N 0 0 0 0 0 0 -7.0511 -1.1392 -3.8426 C 0 0 0 0 0 0 -7.4404 -2.5272 -4.3497 C 0 0 0 0 0 0 -8.1268 -2.6517 -5.3612 O 0 0 0 0 0 0 -6.9901 -3.5680 -3.6305 N 0 0 0 0 0 0 -7.0449 -4.9967 -3.9490 C 0 0 0 0 0 0 -7.1055 -5.3512 -5.4356 C 0 0 0 0 0 0 -8.3530 -5.6252 -6.0372 C 0 0 0 0 0 0 -8.4202 -5.8986 -7.4188 C 0 0 0 0 0 0 -7.2348 -5.8890 -8.1805 C 0 0 0 0 0 0 -5.9469 -5.3516 -6.2491 C 0 0 0 0 0 0 -4.5640 -5.0244 -5.7127 C 0 0 0 0 0 0 -7.2329 -6.1232 -9.5000 N 0 0 0 0 0 0 -2.4833 -1.0960 -2.1815 N 0 0 0 0 0 0 -1.3161 -0.3524 -2.0740 N 0 0 2 0 0 0 -1.3158 0.7508 -0.7577 S 0 0 0 0 0 0 -2.7178 1.1399 -0.5423 O 0 0 0 0 0 0 -0.2941 1.7612 -1.0623 O 0 0 0 0 0 0 -0.7740 -0.2395 0.6404 C 0 0 0 0 0 0 0.4340 0.0983 1.2859 C 0 0 0 0 0 0 0.8798 -0.6601 2.3870 C 0 0 0 0 0 0 0.1175 -1.7547 2.8406 C 0 0 0 0 0 0 -1.0885 -2.0923 2.1939 C 0 0 0 0 0 0 -1.5396 -1.3383 1.0918 C 0 0 0 0 0 0 -2.6995 -1.6902 0.4815 F 0 0 0 0 0 0 -5.6267 0.3555 -7.2618 H 0 0 0 0 0 0 -6.7717 -0.7857 -6.5915 H 0 0 0 0 0 0 -6.7804 0.9072 -6.0582 H 0 0 0 0 0 0 -3.4362 0.5355 -6.2528 H 0 0 0 0 0 0 -7.3247 -1.0532 -2.7892 H 0 0 0 0 0 0 -7.6687 -0.3885 -4.3339 H 0 0 0 0 0 0 -6.4761 -3.3175 -2.7908 H 0 0 0 0 0 0 -6.1827 -5.4859 -3.4949 H 0 0 0 0 0 0 -7.9168 -5.4163 -3.4452 H 0 0 0 0 0 0 -9.2573 -5.5898 -5.4469 H 0 0 0 0 0 0 -9.3861 -6.0876 -7.8661 H 0 0 0 0 0 0 -4.2487 -5.7697 -4.9819 H 0 0 0 0 0 0 -3.8161 -4.9973 -6.5057 H 0 0 0 0 0 0 -4.5640 -4.0470 -5.2281 H 0 0 0 0 0 0 -6.3984 -6.0586 -10.0639 H 0 0 0 0 0 0 -8.0899 -6.2685 -10.0153 H 0 0 0 0 0 0 -2.9853 -1.3563 -1.3309 H 0 0 0 0 0 0 -1.1701 0.1780 -2.9374 H 0 0 0 0 0 0 1.0131 0.9412 0.9362 H 0 0 0 0 0 0 1.8044 -0.3999 2.8841 H 0 0 0 0 0 0 0.4578 -2.3354 3.6869 H 0 0 0 0 0 0 -1.6721 -2.9314 2.5434 H 0 0 0 0 0 0 -6.0584 -5.6291 -7.5702 N 0 3 0 0 0 0 -5.1944 -5.6101 -8.1144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 20 1 0 0 0 17 55 2 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01909903 > 12.3462 > 0.000115972 > 1 > 22_R_23_21_50 $$$$ ZINC01910166 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5435 5.6989 8.8132 C 0 0 0 0 0 0 -1.1091 5.4824 8.6074 N 0 0 2 0 0 0 -0.3962 4.1019 9.3288 S 0 0 0 0 0 0 -0.9826 3.9674 10.6704 O 0 0 0 0 0 0 1.0536 4.2361 9.1357 O 0 0 0 0 0 0 -0.9914 2.7519 8.2993 C 0 0 0 0 0 0 -0.3026 2.5151 7.0923 C 0 0 0 0 0 0 -0.7034 1.4723 6.2300 C 0 0 0 0 0 0 -1.8142 0.6747 6.5853 C 0 0 0 0 0 0 -2.5048 0.9119 7.7905 C 0 0 0 0 0 0 -2.0992 1.9431 8.6608 C 0 0 0 0 0 0 -2.8030 2.1165 9.8202 O 0 0 0 0 0 0 0.0600 1.2182 4.9423 C 0 0 2 0 0 0 1.0774 1.5966 5.0669 H 0 0 0 0 0 0 -0.6080 1.8900 3.7322 C 0 0 0 0 0 0 -0.6464 1.7475 1.2447 C 0 0 0 0 0 0 0.1103 1.1805 0.0363 C 0 0 0 0 0 0 -0.5497 1.4939 -1.2185 N 0 0 0 0 0 0 -0.1111 1.1781 -2.4545 C 0 0 0 0 0 0 1.0994 0.4804 -2.6612 C 0 0 0 0 0 0 1.5268 0.1674 -3.9657 C 0 0 0 0 0 0 0.7628 0.5394 -5.0937 C 0 0 0 0 0 0 0.9040 0.3821 -6.5183 C 0 0 0 0 0 0 1.8642 -0.2082 -7.3723 C 0 0 0 0 0 0 1.6993 -0.1907 -8.7712 C 0 0 0 0 0 0 0.5667 0.4201 -9.3411 C 0 0 0 0 0 0 -0.4025 1.0142 -8.5119 C 0 0 0 0 0 0 -0.2360 0.9957 -7.1133 C 0 0 0 0 0 0 -1.0465 1.5094 -6.1065 N 0 0 0 0 0 0 -1.9185 1.9946 -6.2569 H 0 0 0 0 0 0 -0.4562 1.2419 -4.8739 C 0 0 0 0 0 0 -0.8864 1.5564 -3.5696 C 0 0 0 0 0 0 0.1532 -0.1558 4.6205 O 0 0 0 0 0 0 -2.8735 6.5864 8.2728 H 0 0 0 0 0 0 -3.1186 4.8420 8.4608 H 0 0 0 0 0 0 -2.7558 5.8430 9.8742 H 0 0 0 0 0 0 -0.5680 6.2982 8.8956 H 0 0 0 0 0 0 0.5426 3.1453 6.8542 H 0 0 0 0 0 0 -2.1453 -0.1314 5.9449 H 0 0 0 0 0 0 -3.3496 0.2921 8.0591 H 0 0 0 0 0 0 -2.3798 2.7100 10.4399 H 0 0 0 0 0 0 -0.5704 2.9777 3.8145 H 0 0 0 0 0 0 -1.6617 1.6054 3.6960 H 0 0 0 0 0 0 -0.7439 2.8308 1.1505 H 0 0 0 0 0 0 -1.6556 1.3319 1.2787 H 0 0 0 0 0 0 0.1990 0.0950 0.1170 H 0 0 0 0 0 0 1.1240 1.5849 0.0013 H 0 0 0 0 0 0 -1.4480 1.9594 -1.1958 H 0 0 0 0 0 0 1.7206 0.1711 -1.8356 H 0 0 0 0 0 0 2.4536 -0.3668 -4.1133 H 0 0 0 0 0 0 2.7365 -0.6795 -6.9447 H 0 0 0 0 0 0 2.4435 -0.6470 -9.4080 H 0 0 0 0 0 0 0.4419 0.4325 -10.4144 H 0 0 0 0 0 0 -1.2701 1.4817 -8.9537 H 0 0 0 0 0 0 -1.8158 2.0903 -3.4408 H 0 0 0 0 0 0 0.4384 -0.6258 5.3994 H 0 0 0 0 0 0 0.0602 1.4288 2.4993 N 0 3 0 0 0 0 0.1153 0.4217 2.6261 H 0 0 0 0 0 0 1.0035 1.7849 2.4700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC01910166 > 13_R_33_15_8_14 > 23.8977 > 8.50129e-05 > 1 > 2_R_3_1_37 > 13_R_33_15_8_14 $$$$ ZINC01910168 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -13.0663 -0.9743 -16.3361 C 0 0 0 0 0 0 -11.9889 -0.1173 -15.9871 O 0 0 0 0 0 0 -11.4414 -0.2396 -14.7291 C 0 0 0 0 0 0 -11.8798 -1.1679 -13.7534 C 0 0 0 0 0 0 -11.2595 -1.2229 -12.4897 C 0 0 0 0 0 0 -10.1902 -0.3599 -12.1619 C 0 0 0 0 0 0 -9.3574 -0.1546 -11.0048 C 0 0 0 0 0 0 -9.2688 -0.7338 -9.7198 C 0 0 0 0 0 0 -8.3114 -0.2924 -8.7864 C 0 0 0 0 0 0 -7.4144 0.7462 -9.1204 C 0 0 0 0 0 0 -7.4897 1.3359 -10.3987 C 0 0 0 0 0 0 -8.4486 0.8921 -11.3307 C 0 0 0 0 0 0 -8.7051 1.3177 -12.6314 N 0 0 0 0 0 0 -8.2160 2.0481 -13.1277 H 0 0 0 0 0 0 -9.7572 0.5692 -13.1490 C 0 0 0 0 0 0 -10.3763 0.6251 -14.4125 C 0 0 0 0 0 0 -6.4851 1.1932 -8.2509 N 0 0 0 0 0 0 -6.2673 0.7122 -6.8982 C 0 0 0 0 0 0 -5.0796 1.4095 -6.2217 C 0 0 0 0 0 0 -3.7794 1.5208 -4.0988 C 0 0 0 0 0 0 -3.8987 1.1119 -2.6223 C 0 0 1 0 0 0 -3.6732 0.0493 -2.5073 H 0 0 0 0 0 0 -2.9570 1.9019 -1.7336 C 0 0 0 0 0 0 -3.2804 3.2205 -1.3451 C 0 0 0 0 0 0 -2.4102 3.9420 -0.5076 C 0 0 0 0 0 0 -1.2177 3.3513 -0.0510 C 0 0 0 0 0 0 -0.8836 2.0324 -0.4280 C 0 0 0 0 0 0 -1.7546 1.3177 -1.2784 C 0 0 0 0 0 0 0.2475 1.4377 -0.0059 N 0 0 0 0 0 0 1.1017 1.6599 1.4724 S 0 0 0 0 0 0 0.1309 2.1785 2.4429 O 0 0 0 0 0 0 1.8015 0.3888 1.6854 O 0 0 0 0 0 0 2.3161 2.9514 1.0695 C 0 0 0 0 0 0 -5.2576 1.2981 -2.2774 O 0 0 0 0 0 0 -12.7683 -2.0231 -16.3037 H 0 0 0 0 0 0 -13.9256 -0.8214 -15.6817 H 0 0 0 0 0 0 -13.3854 -0.7544 -17.3548 H 0 0 0 0 0 0 -12.6920 -1.8507 -13.9494 H 0 0 0 0 0 0 -11.6070 -1.9368 -11.7582 H 0 0 0 0 0 0 -9.9504 -1.5281 -9.4542 H 0 0 0 0 0 0 -8.2884 -0.7680 -7.8188 H 0 0 0 0 0 0 -6.8167 2.1315 -10.6807 H 0 0 0 0 0 0 -10.0378 1.3351 -15.1524 H 0 0 0 0 0 0 -5.9296 1.9686 -8.5889 H 0 0 0 0 0 0 -6.0989 -0.3658 -6.9401 H 0 0 0 0 0 0 -7.1819 0.8734 -6.3236 H 0 0 0 0 0 0 -5.2597 2.4854 -6.1732 H 0 0 0 0 0 0 -4.1722 1.2579 -6.8096 H 0 0 0 0 0 0 -3.8720 2.6056 -4.1835 H 0 0 0 0 0 0 -2.8044 1.2481 -4.5063 H 0 0 0 0 0 0 -4.1989 3.6867 -1.6744 H 0 0 0 0 0 0 -2.6597 4.9482 -0.2004 H 0 0 0 0 0 0 -0.5751 3.9197 0.6054 H 0 0 0 0 0 0 -1.5047 0.3062 -1.5653 H 0 0 0 0 0 0 0.3886 0.4943 -0.3301 H 0 0 0 0 0 0 1.8015 3.8653 0.7864 H 0 0 0 0 0 0 2.9181 3.1343 1.9585 H 0 0 0 0 0 0 2.9581 2.6040 0.2636 H 0 0 0 0 0 0 -5.3325 1.2265 -1.3294 H 0 0 0 0 0 0 -4.8714 0.8831 -4.8601 N 0 3 0 0 0 0 -4.7301 -0.1152 -4.8869 H 0 0 0 0 0 0 -5.6896 1.0622 -4.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 16 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 34 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC01910168 > 21_R_34_20_23_22 > -40.1306 > 7.66005e-05 > 1 > 21_R_34_20_23_22 $$$$ ZINC01911605 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 4.5342 -4.9567 -5.1071 C 0 0 0 0 0 0 4.9232 -4.6833 -3.6561 C 0 0 0 0 0 0 4.3787 -3.6217 -3.0122 C 0 0 0 0 0 0 4.6118 -3.0925 -1.6563 C 0 0 0 0 0 0 5.9020 -2.7616 -1.1868 C 0 0 0 0 0 0 6.0757 -2.2065 0.0968 C 0 0 0 0 0 0 4.9628 -1.9670 0.9284 C 0 0 0 0 0 0 3.6728 -2.2976 0.4598 C 0 0 0 0 0 0 3.5011 -2.8515 -0.8229 C 0 0 0 0 0 0 5.1547 -1.4043 2.1383 N 0 0 0 0 0 0 4.3040 -0.8869 3.0399 C 0 0 0 0 0 0 3.3892 -1.7206 3.7181 C 0 0 0 0 0 0 2.4782 -1.1685 4.6405 C 0 0 0 0 0 0 2.4900 0.2181 4.8872 C 0 0 0 0 0 0 3.4115 1.0542 4.2265 C 0 0 0 0 0 0 4.3235 0.4984 3.3062 C 0 0 0 0 0 0 1.2906 0.9273 6.0180 S 0 0 0 0 0 0 1.1054 2.3434 5.6734 O 0 0 0 0 0 0 0.1451 0.0149 6.1231 O 0 0 0 0 0 0 2.0977 0.8883 7.5570 N 0 0 1 0 0 0 2.3133 -0.4297 8.1816 C 0 0 0 0 0 0 2.9027 2.0696 7.9610 C 0 0 1 0 0 0 3.4290 2.4305 7.0745 H 0 0 0 0 0 0 1.9691 3.1589 8.5060 C 0 0 0 0 0 0 1.9182 2.8747 10.0026 C 0 0 0 0 0 0 3.9034 1.8569 9.1236 C 0 0 0 0 0 0 3.3191 1.5039 11.5337 C 0 0 0 0 0 0 5.8561 -5.6027 -2.9954 C 0 0 0 0 0 0 6.0855 -5.7066 -1.7908 O 0 0 0 0 0 0 6.5273 -6.4932 -3.9071 N 0 0 0 0 0 0 7.4138 -7.4657 -3.5798 C 0 0 0 0 0 0 8.4454 -8.4587 -2.0463 H 0 0 0 0 0 0 7.9583 -8.2167 -4.5483 N 0 0 0 0 0 0 5.3820 -4.8186 -5.7792 H 0 0 0 0 0 0 4.1371 -5.9661 -5.2267 H 0 0 0 0 0 0 3.7528 -4.2723 -5.4422 H 0 0 0 0 0 0 3.6749 -3.0211 -3.5718 H 0 0 0 0 0 0 6.7675 -2.9146 -1.8130 H 0 0 0 0 0 0 7.0728 -1.9574 0.4288 H 0 0 0 0 0 0 2.7990 -2.1139 1.0667 H 0 0 0 0 0 0 2.5027 -3.0816 -1.1660 H 0 0 0 0 0 0 6.0883 -1.0296 2.2247 H 0 0 0 0 0 0 3.3727 -2.7828 3.5181 H 0 0 0 0 0 0 1.7565 -1.7980 5.1408 H 0 0 0 0 0 0 3.3954 2.1192 4.4050 H 0 0 0 0 0 0 5.0116 1.1468 2.7825 H 0 0 0 0 0 0 3.2738 -0.8492 7.8798 H 0 0 0 0 0 0 2.2543 -0.3733 9.2665 H 0 0 0 0 0 0 1.5388 -1.1313 7.8663 H 0 0 0 0 0 0 2.4039 4.1436 8.3254 H 0 0 0 0 0 0 0.9739 3.1647 8.0581 H 0 0 0 0 0 0 1.6211 3.7484 10.5850 H 0 0 0 0 0 0 1.1841 2.0869 10.1868 H 0 0 0 0 0 0 4.2637 0.8345 9.2348 H 0 0 0 0 0 0 4.7962 2.4551 8.9328 H 0 0 0 0 0 0 2.7587 0.5839 11.3625 H 0 0 0 0 0 0 4.3481 1.2338 11.7765 H 0 0 0 0 0 0 2.8922 1.9973 12.4086 H 0 0 0 0 0 0 6.3193 -6.4021 -4.8877 H 0 0 0 0 0 0 7.7421 -8.0986 -5.5308 H 0 0 0 0 0 0 8.6212 -8.9519 -4.3364 H 0 0 0 0 0 0 3.2738 2.4010 10.3553 N 0 3 2 0 0 0 3.8031 3.2289 10.5958 H 0 0 0 0 0 0 7.7946 -7.7384 -2.3255 N 0 3 0 0 0 0 7.3728 -7.1688 -1.5856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 62 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 62 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 33 1 0 0 0 31 64 2 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC01911605 > 22_S_20_26_24_23 > 62_R_26_25_27_63 > 62.3311 > 8.14756e-05 > 1 > 20_S_17_22_21 > 22_S_20_26_24_23 > 62_R_26_25_27_63 $$$$ ZINC01911616 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.2219 2.2929 -2.1324 C 0 0 0 0 0 0 -1.2441 1.1512 -1.8662 C 0 0 0 0 0 0 0.0298 1.4385 -1.5001 C 0 0 0 0 0 0 1.1545 0.5612 -1.1220 C 0 0 0 0 0 0 1.0223 -0.4778 -0.1733 C 0 0 0 0 0 0 2.1337 -1.2663 0.1847 C 0 0 0 0 0 0 3.3953 -1.0154 -0.3896 C 0 0 0 0 0 0 3.5333 0.0162 -1.3384 C 0 0 0 0 0 0 2.4199 0.7999 -1.6983 C 0 0 0 0 0 0 4.4545 -1.7631 -0.0329 N 0 0 0 0 0 0 5.4599 -1.5164 0.8250 C 0 0 0 0 0 0 5.9265 -0.2014 1.0514 C 0 0 0 0 0 0 6.9592 0.0361 1.9801 C 0 0 0 0 0 0 7.5304 -1.0447 2.6783 C 0 0 0 0 0 0 7.0789 -2.3593 2.4539 C 0 0 0 0 0 0 6.0457 -2.5936 1.5244 C 0 0 0 0 0 0 8.8235 -0.7417 3.8821 S 0 0 0 0 0 0 8.7217 0.6518 4.3319 O 0 0 0 0 0 0 8.8419 -1.8589 4.8339 O 0 0 0 0 0 0 10.2830 -0.8571 2.9541 N 0 0 0 0 0 0 10.8444 -2.1748 2.6092 C 0 0 0 0 0 0 10.6687 -2.4609 1.1070 C 0 0 0 0 0 0 10.5478 -0.0687 0.6219 C 0 0 0 0 0 0 10.7215 0.2702 2.1132 C 0 0 0 0 0 0 11.2250 -1.6441 -1.1591 C 0 0 0 0 0 0 -1.7143 -0.2254 -2.0507 C 0 0 0 0 0 0 -1.0318 -1.2347 -2.2250 O 0 0 0 0 0 0 -3.1498 -0.3447 -2.0663 N 0 0 0 0 0 0 -3.8635 -1.4822 -2.2553 C 0 0 0 0 0 0 -3.8144 -3.5481 -2.6139 H 0 0 0 0 0 0 -5.2036 -1.4321 -2.2400 N 0 0 0 0 0 0 -2.6769 2.2013 -3.1201 H 0 0 0 0 0 0 -3.0062 2.3298 -1.3755 H 0 0 0 0 0 0 -1.7163 3.2599 -2.1100 H 0 0 0 0 0 0 0.2864 2.4865 -1.4290 H 0 0 0 0 0 0 0.0727 -0.6695 0.3020 H 0 0 0 0 0 0 2.0129 -2.0479 0.9208 H 0 0 0 0 0 0 4.4930 0.2116 -1.7936 H 0 0 0 0 0 0 2.5462 1.5920 -2.4223 H 0 0 0 0 0 0 4.2056 -2.7425 -0.0420 H 0 0 0 0 0 0 5.4783 0.6371 0.5383 H 0 0 0 0 0 0 7.2929 1.0441 2.1814 H 0 0 0 0 0 0 7.5056 -3.1774 3.0167 H 0 0 0 0 0 0 5.6931 -3.6045 1.3753 H 0 0 0 0 0 0 11.8995 -2.1899 2.8883 H 0 0 0 0 0 0 10.3700 -2.9579 3.2040 H 0 0 0 0 0 0 9.6130 -2.6066 0.8698 H 0 0 0 0 0 0 11.1755 -3.3956 0.8594 H 0 0 0 0 0 0 9.4877 -0.1296 0.3678 H 0 0 0 0 0 0 10.9662 0.7405 0.0202 H 0 0 0 0 0 0 10.1622 1.1732 2.3662 H 0 0 0 0 0 0 11.7646 0.4941 2.3437 H 0 0 0 0 0 0 11.6959 -0.8363 -1.7221 H 0 0 0 0 0 0 11.7825 -2.5578 -1.3729 H 0 0 0 0 0 0 10.2094 -1.7722 -1.5382 H 0 0 0 0 0 0 -3.6911 0.4938 -1.9352 H 0 0 0 0 0 0 -5.7268 -0.5774 -2.0918 H 0 0 0 0 0 0 -5.7649 -2.2630 -2.3802 H 0 0 0 0 0 0 11.2258 -1.3494 0.2935 N 0 3 0 0 0 0 12.1917 -1.2436 0.5752 H 0 0 0 0 0 0 -3.3121 -2.6846 -2.4626 N 0 3 0 0 0 0 -2.2888 -2.7233 -2.4825 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 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 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 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 59 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 31 1 0 0 0 29 61 2 0 0 0 30 61 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 2 59 1 61 1 M END > ZINC01911616 > 43.0031 > 4.63403e-05 > 1 $$$$ ZINC01920516 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -13.5673 -1.4081 3.2906 C 0 0 0 0 0 0 -12.2008 -1.0794 3.3599 C 0 0 0 0 0 0 -11.5921 -0.3554 2.3164 C 0 0 0 0 0 0 -12.3505 0.0554 1.1924 C 0 0 0 0 0 0 -13.7183 -0.2900 1.1281 C 0 0 0 0 0 0 -14.3253 -1.0142 2.1724 C 0 0 0 0 0 0 -11.8097 0.7694 0.0864 N 0 0 0 0 0 0 -10.6771 1.4921 0.0183 C 0 0 0 0 0 0 -9.9044 1.6589 0.9554 O 0 0 0 0 0 0 -10.4731 1.9749 -1.2151 N 0 0 0 0 0 0 -9.4714 2.8872 -1.6200 C 0 0 0 0 0 0 -9.0109 3.8705 -0.8360 N 0 0 0 0 0 0 -8.0669 4.6514 -1.4827 N 0 0 0 0 0 0 -7.8388 4.2379 -2.7364 C 0 0 0 0 0 0 -8.8259 2.8741 -3.2529 S 0 0 0 0 0 0 -6.8138 4.8808 -3.6135 C 0 0 0 0 0 0 -5.4658 4.1958 -3.3742 C 0 0 0 0 0 0 -4.8228 3.7778 -4.3366 O 0 0 0 0 0 0 -5.0404 4.0979 -2.1027 N 0 0 0 0 0 0 -3.8847 3.4998 -1.7318 N 0 0 0 0 0 0 -3.6423 3.4253 -0.4717 C 0 0 0 0 0 0 -2.4149 2.7896 0.0576 C 0 0 0 0 0 0 -1.5744 2.0716 -0.8381 C 0 0 0 0 0 0 -0.4352 1.4321 -0.3302 C 0 0 0 0 0 0 -0.1166 1.4821 1.0068 C 0 0 0 0 0 0 -0.9120 2.1813 1.9226 C 0 0 0 0 0 0 -2.0667 2.8527 1.4478 C 0 0 0 0 0 0 -2.8660 3.6029 2.4313 N 0 3 0 0 0 0 -3.1761 3.0218 3.4649 O 0 0 0 0 0 0 -3.1367 4.7744 2.1901 O 0 5 0 0 0 0 1.0229 0.7812 1.2316 O 0 0 0 0 0 0 1.4181 0.2797 -0.0200 C 0 0 0 0 0 0 0.4928 0.6959 -0.9914 O 0 0 0 0 0 0 -14.0316 -1.9627 4.0935 H 0 0 0 0 0 0 -11.6136 -1.3824 4.2146 H 0 0 0 0 0 0 -10.5390 -0.1317 2.4017 H 0 0 0 0 0 0 -14.3202 0.0031 0.2806 H 0 0 0 0 0 0 -15.3740 -1.2672 2.1166 H 0 0 0 0 0 0 -12.3976 0.7774 -0.7274 H 0 0 0 0 0 0 -11.0598 1.6337 -1.9536 H 0 0 0 0 0 0 -6.7386 5.9441 -3.3860 H 0 0 0 0 0 0 -7.1080 4.7801 -4.6582 H 0 0 0 0 0 0 -5.6313 4.4398 -1.3538 H 0 0 0 0 0 0 -4.3646 3.8356 0.2359 H 0 0 0 0 0 0 -1.7979 1.9987 -1.8933 H 0 0 0 0 0 0 -0.6450 2.2149 2.9688 H 0 0 0 0 0 0 2.4093 0.6595 -0.2717 H 0 0 0 0 0 0 1.4484 -0.8102 0.0139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01920516 > 3.3802 > 0.000150947 > 1 $$$$ ZINC01996908 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.3391 11.1858 1.5611 C 0 0 0 0 0 0 -1.4153 9.8165 1.2021 O 0 0 0 0 0 0 -1.9233 9.6272 -0.1129 C 0 0 0 0 0 0 -1.9094 8.1295 -0.4298 C 0 0 0 0 0 0 -2.4952 7.4026 0.6856 N 0 0 0 0 0 0 -3.1397 6.2369 0.5834 C 0 0 0 0 0 0 -3.3743 5.7041 -0.4979 O 0 0 0 0 0 0 -3.5997 5.5817 1.8980 C 0 0 1 0 0 0 -3.1405 6.0627 2.7623 H 0 0 0 0 0 0 -5.1468 5.6979 1.9883 C 0 0 0 0 0 0 -5.6225 4.3036 1.7184 C 0 0 0 0 0 0 -6.9493 3.8813 1.5281 C 0 0 0 0 0 0 -7.1813 2.5140 1.2687 C 0 0 0 0 0 0 -6.0991 1.6066 1.1987 C 0 0 0 0 0 0 -4.7730 2.0519 1.3925 C 0 0 0 0 0 0 -4.5501 3.4208 1.6645 C 0 0 0 0 0 0 -3.3296 4.1242 1.8792 N 0 0 0 0 0 0 -2.1262 3.5498 2.1511 C 0 0 0 0 0 0 -1.9692 2.3290 2.2145 O 0 0 0 0 0 0 -0.8742 4.4206 2.4287 C 0 0 1 0 0 0 -1.0230 5.4555 2.1347 H 0 0 0 0 0 0 -0.4839 4.3490 3.9151 C 0 0 0 0 0 0 0.4891 3.1697 4.0120 C 0 0 0 0 0 0 1.1923 3.1410 2.6513 C 0 0 0 0 0 0 0.3486 3.9473 1.7672 N 0 0 1 0 0 0 0.5439 3.9572 0.0523 S 0 0 0 0 0 0 -0.0668 5.2059 -0.4251 O 0 0 0 0 0 0 1.9620 3.6694 -0.2073 O 0 0 0 0 0 0 -0.4314 2.5648 -0.5272 C 0 0 0 0 0 0 0.0205 1.2513 -0.2973 C 0 0 0 0 0 0 -0.7660 0.1587 -0.7142 C 0 0 0 0 0 0 -1.9981 0.3844 -1.3621 C 0 0 0 0 0 0 -2.4374 1.7010 -1.6086 C 0 0 0 0 0 0 -1.6496 2.7930 -1.1967 C 0 0 0 0 0 0 -2.7511 -0.6525 -1.7470 N 0 0 0 0 0 0 -0.9493 11.2784 2.5749 H 0 0 0 0 0 0 -0.6709 11.7325 0.8942 H 0 0 0 0 0 0 -2.3225 11.6573 1.5347 H 0 0 0 0 0 0 -1.3212 10.1682 -0.8448 H 0 0 0 0 0 0 -2.9422 10.0132 -0.1748 H 0 0 0 0 0 0 -0.8838 7.7836 -0.5663 H 0 0 0 0 0 0 -2.4380 7.9359 -1.3652 H 0 0 0 0 0 0 -2.3375 7.8270 1.5878 H 0 0 0 0 0 0 -5.5816 6.3981 1.2722 H 0 0 0 0 0 0 -5.4613 5.9966 2.9882 H 0 0 0 0 0 0 -7.7696 4.5828 1.5722 H 0 0 0 0 0 0 -8.1901 2.1596 1.1146 H 0 0 0 0 0 0 -6.2849 0.5634 0.9892 H 0 0 0 0 0 0 -3.9618 1.3429 1.3147 H 0 0 0 0 0 0 -1.3390 4.2278 4.5820 H 0 0 0 0 0 0 0.0239 5.2709 4.2010 H 0 0 0 0 0 0 -0.0655 2.2410 4.1566 H 0 0 0 0 0 0 1.1883 3.2684 4.8428 H 0 0 0 0 0 0 2.1870 3.5868 2.6960 H 0 0 0 0 0 0 1.2919 2.1243 2.2714 H 0 0 0 0 0 0 0.9630 1.0917 0.2027 H 0 0 0 0 0 0 -0.4166 -0.8459 -0.5274 H 0 0 0 0 0 0 -3.3777 1.8899 -2.1059 H 0 0 0 0 0 0 -1.9839 3.8030 -1.3789 H 0 0 0 0 0 0 -3.6962 -0.5030 -2.0700 H 0 0 0 0 0 0 -2.5359 -1.5883 -1.4358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 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 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01996908 > 8_R_17_6_10_9 > 20_R_25_18_22_21 > 0.815732 > 5.64014e-05 > 1 > 8_R_17_6_10_9 > 20_R_25_18_22_21 > 25_R_26_20_24 $$$$ ZINC02002151 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.0707 2.3668 -1.1907 C 0 0 0 0 0 0 -3.2846 1.6811 -0.9366 O 0 0 0 0 0 0 -3.2437 0.3714 -0.6623 C 0 0 0 0 0 0 -2.2166 -0.3021 -0.5690 O 0 0 0 0 0 0 -4.6443 -0.2207 -0.4427 C 0 0 0 0 0 0 -4.7096 -1.6877 -0.5135 N 0 0 0 0 0 0 -5.0826 -2.2480 -1.7366 C 0 0 0 0 0 0 -5.1985 -3.5723 -1.9955 C 0 0 0 0 0 0 -4.9075 -4.5290 -0.8906 C 0 0 0 0 0 0 -5.0048 -5.7553 -0.9882 O 0 0 0 0 0 0 -4.4745 -3.9079 0.3996 C 0 0 0 0 0 0 -4.3847 -2.4954 0.5381 C 0 0 0 0 0 0 -3.9556 -1.9690 1.7841 C 0 0 0 0 0 0 -3.6199 -2.8009 2.8705 C 0 0 0 0 0 0 -3.7226 -4.2020 2.7141 C 0 0 0 0 0 0 -4.1453 -4.7451 1.4891 C 0 0 0 0 0 0 -3.2082 -2.1798 4.0307 O 0 0 0 0 0 0 -2.7511 -2.9955 5.1012 C 0 0 0 0 0 0 -2.2748 -2.0891 6.2407 C 0 0 0 0 0 0 -3.4112 -1.5475 6.9036 O 0 0 0 0 0 0 -3.2139 -0.6593 7.9354 C 0 0 0 0 0 0 -1.9436 -0.2681 8.4277 C 0 0 0 0 0 0 -1.8415 0.6483 9.4955 C 0 0 0 0 0 0 -3.0054 1.1895 10.0859 C 0 0 0 0 0 0 -4.2724 0.8021 9.5972 C 0 0 0 0 0 0 -4.3688 -0.1159 8.5321 C 0 0 0 0 0 0 -2.9012 2.1414 11.1913 C 0 0 0 0 0 0 -2.0635 1.9123 12.2028 N 0 0 0 0 0 0 -5.6052 -4.0726 -3.3468 C 0 0 0 0 0 0 -5.7281 -5.2564 -3.6646 O 0 0 0 0 0 0 -5.8363 -3.0708 -4.2264 O 0 0 0 0 0 0 -6.2247 -3.3855 -5.5535 C 0 0 0 0 0 0 -1.4057 2.3140 -0.3277 H 0 0 0 0 0 0 -1.5560 1.9387 -2.0521 H 0 0 0 0 0 0 -2.2728 3.4166 -1.4022 H 0 0 0 0 0 0 -5.0326 0.1307 0.5124 H 0 0 0 0 0 0 -5.3081 0.2110 -1.1923 H 0 0 0 0 0 0 -5.2743 -1.5116 -2.5043 H 0 0 0 0 0 0 -3.8554 -0.9072 1.9372 H 0 0 0 0 0 0 -3.4824 -4.8873 3.5125 H 0 0 0 0 0 0 -4.2131 -5.8195 1.3857 H 0 0 0 0 0 0 -3.5376 -3.6633 5.4563 H 0 0 0 0 0 0 -1.9148 -3.6071 4.7582 H 0 0 0 0 0 0 -1.6928 -2.6811 6.9486 H 0 0 0 0 0 0 -1.6302 -1.3031 5.8439 H 0 0 0 0 0 0 -1.0324 -0.6579 7.9979 H 0 0 0 0 0 0 -0.8600 0.9408 9.8430 H 0 0 0 0 0 0 -5.1802 1.1890 10.0398 H 0 0 0 0 0 0 -5.3399 -0.4159 8.1616 H 0 0 0 0 0 0 -3.6266 3.9272 11.9460 H 0 0 0 0 0 0 -1.5627 1.0330 12.2218 H 0 0 0 0 0 0 -1.9394 2.5454 12.9784 H 0 0 0 0 0 0 -5.4593 -3.9829 -6.0507 H 0 0 0 0 0 0 -7.1613 -3.9445 -5.5620 H 0 0 0 0 0 0 -6.3686 -2.4701 -6.1270 H 0 0 0 0 0 0 -3.6431 3.2489 11.1994 N 0 3 0 0 0 0 -4.2237 3.4429 10.3932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 56 2 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 50 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02002151 > 31.3553 > 0.000112942 > 1 $$$$ ZINC02006373 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 10.0809 16.8450 -8.6703 C 0 0 0 0 0 0 8.9730 15.9562 -8.6263 O 0 0 0 0 0 0 9.0233 14.8892 -7.7594 C 0 0 0 0 0 0 7.8687 14.0830 -7.6826 C 0 0 0 0 0 0 7.8233 12.9665 -6.8251 C 0 0 0 0 0 0 8.9452 12.6556 -6.0347 C 0 0 0 0 0 0 10.1099 13.4438 -6.1016 C 0 0 0 0 0 0 10.1481 14.5618 -6.9597 C 0 0 0 0 0 0 8.9135 11.2018 -4.9900 S 0 0 0 0 0 0 7.5377 10.8535 -4.6173 O 0 0 0 0 0 0 9.9398 11.2836 -3.9442 O 0 0 0 0 0 0 9.4505 9.8147 -6.0082 C 0 0 0 0 0 0 9.7725 7.3607 -5.5898 C 0 0 0 0 0 0 9.5870 6.2772 -4.5172 C 0 0 0 0 0 0 8.2457 6.3899 -4.0647 O 0 0 0 0 0 0 7.8532 5.6233 -2.9880 C 0 0 0 0 0 0 6.5898 5.9061 -2.4303 C 0 0 0 0 0 0 6.1186 5.1932 -1.3111 C 0 0 0 0 0 0 6.9052 4.1762 -0.7341 C 0 0 0 0 0 0 8.1608 3.8713 -1.2985 C 0 0 0 0 0 0 8.6338 4.5865 -2.4167 C 0 0 0 0 0 0 6.4162 3.4388 0.5027 C 0 0 0 0 0 0 5.2430 2.5106 0.2278 C 0 0 0 0 0 0 5.4670 1.2220 -0.3030 C 0 0 0 0 0 0 4.3845 0.3491 -0.5308 C 0 0 0 0 0 0 3.0736 0.7691 -0.2210 C 0 0 0 0 0 0 2.8381 2.0630 0.2837 C 0 0 0 0 0 0 3.9252 2.9286 0.5140 C 0 0 0 0 0 0 1.9495 -0.1028 -0.4486 N 0 0 0 0 0 0 1.9088 -1.3654 0.0223 C 0 0 0 0 0 0 2.4683 -3.3390 1.1204 C 0 0 0 0 0 0 1.0961 -3.4999 0.4533 C 0 0 0 0 0 0 0.8802 -2.1951 -0.1866 N 0 0 0 0 0 0 10.2690 17.2984 -7.6960 H 0 0 0 0 0 0 10.9842 16.3404 -9.0155 H 0 0 0 0 0 0 9.8671 17.6516 -9.3718 H 0 0 0 0 0 0 7.0082 14.3349 -8.2871 H 0 0 0 0 0 0 6.9287 12.3632 -6.7668 H 0 0 0 0 0 0 10.9664 13.2022 -5.4882 H 0 0 0 0 0 0 11.0494 15.1564 -6.9870 H 0 0 0 0 0 0 10.4519 10.0310 -6.3835 H 0 0 0 0 0 0 8.7527 9.7101 -6.8404 H 0 0 0 0 0 0 10.8058 7.3678 -5.9407 H 0 0 0 0 0 0 9.1410 7.1296 -6.4495 H 0 0 0 0 0 0 10.2886 6.4334 -3.6953 H 0 0 0 0 0 0 9.7705 5.2884 -4.9414 H 0 0 0 0 0 0 5.9735 6.6862 -2.8539 H 0 0 0 0 0 0 5.1530 5.4367 -0.8909 H 0 0 0 0 0 0 8.7741 3.0919 -0.8683 H 0 0 0 0 0 0 9.6020 4.3131 -2.8078 H 0 0 0 0 0 0 6.1354 4.1728 1.2597 H 0 0 0 0 0 0 7.2323 2.8616 0.9397 H 0 0 0 0 0 0 6.4728 0.9041 -0.5402 H 0 0 0 0 0 0 4.5725 -0.6259 -0.9574 H 0 0 0 0 0 0 1.8372 2.4012 0.5123 H 0 0 0 0 0 0 3.7439 3.9161 0.9155 H 0 0 0 0 0 0 1.0660 0.3074 -0.7191 H 0 0 0 0 0 0 3.1932 -4.0553 0.7306 H 0 0 0 0 0 0 2.4069 -3.4579 2.2033 H 0 0 0 0 0 0 0.3141 -3.7074 1.1855 H 0 0 0 0 0 0 1.1001 -4.3001 -0.2884 H 0 0 0 0 0 0 0.0554 -2.0022 -0.7408 H 0 0 0 0 0 0 9.4060 8.6909 -5.0534 N 0 3 0 0 0 0 8.4583 8.6637 -4.6836 H 0 0 0 0 0 0 9.9871 8.9599 -4.2649 H 0 0 0 0 0 0 2.8472 -1.9663 0.7661 N 0 3 0 0 0 0 3.6956 -1.5273 1.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 63 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 63 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 66 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 66 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 66 67 1 0 0 0 M CHG 2 63 1 66 1 M END > ZINC02006373 > 57.02 > 8.97382e-05 > 1 $$$$ ZINC02025209 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.6570 2.4268 -2.8407 C 0 0 0 0 0 0 5.5963 2.6949 -3.8957 C 0 0 0 0 0 0 5.9976 2.8020 -5.2434 C 0 0 0 0 0 0 5.0549 3.0818 -6.2486 C 0 0 0 0 0 0 3.7012 3.2615 -5.9133 C 0 0 0 0 0 0 3.2803 3.1529 -4.5722 C 0 0 0 0 0 0 4.2253 2.8508 -3.5607 C 0 0 0 0 0 0 3.7726 2.7839 -2.2215 N 0 0 0 0 0 0 3.7304 1.6827 -1.4555 C 0 0 0 0 0 0 4.2353 0.6030 -1.7727 O 0 0 0 0 0 0 2.9883 1.8136 -0.1135 C 0 0 1 0 0 0 3.4463 2.6361 0.4401 H 0 0 0 0 0 0 1.5549 2.1008 -0.4427 C 0 0 0 0 0 0 0.7199 1.1514 -1.0835 C 0 0 0 0 0 0 -0.6149 1.4521 -1.4088 C 0 0 0 0 0 0 -1.1441 2.7104 -1.0836 C 0 0 0 0 0 0 -0.3570 3.6717 -0.4261 C 0 0 0 0 0 0 0.9876 3.3551 -0.1124 C 0 0 0 0 0 0 -0.9663 4.8755 -0.1383 O 0 0 0 0 0 0 -0.2461 5.8176 0.6433 C 0 0 0 0 0 0 -2.4310 3.0211 -1.3958 O 0 0 0 0 0 0 3.0775 0.5686 0.6359 N 0 0 0 0 0 0 3.3796 0.4791 1.9310 C 0 0 0 0 0 0 3.5022 1.4677 2.6536 O 0 0 0 0 0 0 3.5706 -0.9302 2.4911 C 0 0 0 0 0 0 3.8498 -0.8766 3.9264 N 0 0 0 0 0 0 5.1010 -0.8727 4.4418 C 0 0 0 0 0 0 6.1736 -0.8495 3.8384 O 0 0 0 0 0 0 4.9450 -0.9467 5.9155 C 0 0 0 0 0 0 5.9117 -0.9500 6.9346 C 0 0 0 0 0 0 5.4374 -1.0399 8.2661 C 0 0 0 0 0 0 4.0454 -1.1244 8.5395 C 0 0 0 0 0 0 3.0973 -1.1208 7.4872 C 0 0 0 0 0 0 3.6012 -1.0280 6.1794 C 0 0 0 0 0 0 2.8939 -1.0068 4.8753 C 0 0 0 0 0 0 1.6784 -1.1237 4.7211 O 0 0 0 0 0 0 1.8084 3.3404 -4.2396 C 0 0 0 0 0 0 6.6600 1.3709 -2.5699 H 0 0 0 0 0 0 7.6511 2.6823 -3.2075 H 0 0 0 0 0 0 6.4770 3.0154 -1.9415 H 0 0 0 0 0 0 7.0358 2.6741 -5.5133 H 0 0 0 0 0 0 5.3718 3.1622 -7.2784 H 0 0 0 0 0 0 2.9876 3.4790 -6.6947 H 0 0 0 0 0 0 3.2045 3.5533 -1.9068 H 0 0 0 0 0 0 1.1112 0.1790 -1.3475 H 0 0 0 0 0 0 -1.2329 0.7193 -1.9071 H 0 0 0 0 0 0 1.6118 4.0735 0.3963 H 0 0 0 0 0 0 0.0446 5.3982 1.6077 H 0 0 0 0 0 0 0.6428 6.1726 0.1202 H 0 0 0 0 0 0 -0.8796 6.6828 0.8388 H 0 0 0 0 0 0 -2.6177 3.8914 -1.0702 H 0 0 0 0 0 0 3.1052 -0.2637 0.0651 H 0 0 0 0 0 0 2.6726 -1.5192 2.2969 H 0 0 0 0 0 0 4.3886 -1.4193 1.9592 H 0 0 0 0 0 0 6.9664 -0.8862 6.7055 H 0 0 0 0 0 0 6.1434 -1.0447 9.0845 H 0 0 0 0 0 0 3.7056 -1.1927 9.5632 H 0 0 0 0 0 0 2.0344 -1.1856 7.6740 H 0 0 0 0 0 0 1.6699 4.1768 -3.5546 H 0 0 0 0 0 0 1.2190 3.5403 -5.1347 H 0 0 0 0 0 0 1.4070 2.4402 -3.7730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02025209 > 11_R_22_9_13_12 > -41.006 > 7.54232e-05 > 1 > 11_R_22_9_13_12 $$$$ ZINC02029227 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.4758 -8.8590 1.1460 C 0 0 0 0 0 0 -0.9823 -7.4456 1.4379 C 0 0 0 0 0 0 -0.1738 -6.5241 0.7203 O 0 0 0 0 0 0 -0.4553 -5.1796 0.8365 C 0 0 0 0 0 0 -1.5000 -4.6456 1.6283 C 0 0 0 0 0 0 -1.7208 -3.2556 1.6925 C 0 0 0 0 0 0 -0.8903 -2.3670 0.9555 C 0 0 0 0 0 0 0.1548 -2.9009 0.1657 C 0 0 0 0 0 0 0.3621 -4.2925 0.1128 C 0 0 0 0 0 0 0.9983 -2.0995 -0.5643 O 0 0 0 0 0 0 0.8066 -0.7423 -0.5622 C 0 0 0 0 0 0 -0.1631 -0.0850 0.1093 C 0 0 0 0 0 0 -1.0695 -0.8859 0.9702 C 0 0 0 0 0 0 -1.9367 -0.3532 1.6706 O 0 0 0 0 0 0 -0.2123 1.3943 0.0610 C 0 0 0 0 0 0 -1.4383 2.0670 -0.1338 C 0 0 0 0 0 0 -1.4796 3.4725 -0.2048 C 0 0 0 0 0 0 -0.2902 4.2346 -0.0853 C 0 0 0 0 0 0 0.9315 3.5560 0.0928 C 0 0 0 0 0 0 0.9761 2.1506 0.1644 C 0 0 0 0 0 0 -0.2308 5.6119 -0.1395 O 0 0 0 0 0 0 -1.4234 6.3304 -0.0851 C 0 0 1 0 0 0 -2.0009 5.9815 0.7760 H 0 0 0 0 0 0 -1.0476 7.8174 0.0897 C 0 0 2 0 0 0 -0.5052 7.9230 1.0310 H 0 0 0 0 0 0 -2.3335 8.6570 0.1091 C 0 0 2 0 0 0 -2.8899 8.4681 1.0295 H 0 0 0 0 0 0 -3.2011 8.3484 -1.1178 C 0 0 1 0 0 0 -2.7025 8.6796 -2.0310 H 0 0 0 0 0 0 -3.4581 6.8285 -1.1936 C 0 0 2 0 0 0 -4.0093 6.5006 -0.3095 H 0 0 0 0 0 0 -2.1784 6.1980 -1.2520 O 0 0 0 0 0 0 -4.2230 6.4059 -2.4566 C 0 0 0 0 0 0 -4.6742 5.0694 -2.3132 O 0 0 0 0 0 0 -4.3816 9.0984 -0.9386 O 0 0 0 0 0 0 -1.9489 10.0147 0.0425 O 0 0 0 0 0 0 -0.2186 8.2720 -0.9686 O 0 0 0 0 0 0 -2.7503 -2.8181 2.4810 O 0 0 0 0 0 0 -1.0683 -9.6038 1.6773 H 0 0 0 0 0 0 -0.5337 -9.0813 0.0803 H 0 0 0 0 0 0 0.5632 -8.9724 1.4561 H 0 0 0 0 0 0 -0.9245 -7.2494 2.5098 H 0 0 0 0 0 0 -2.0253 -7.3587 1.1291 H 0 0 0 0 0 0 -2.1532 -5.2850 2.2023 H 0 0 0 0 0 0 1.1637 -4.6882 -0.4937 H 0 0 0 0 0 0 1.5352 -0.2481 -1.1878 H 0 0 0 0 0 0 -2.3597 1.5111 -0.2349 H 0 0 0 0 0 0 -2.4410 3.9374 -0.3686 H 0 0 0 0 0 0 1.8471 4.1228 0.1792 H 0 0 0 0 0 0 1.9290 1.6627 0.3095 H 0 0 0 0 0 0 -5.0950 7.0467 -2.5968 H 0 0 0 0 0 0 -3.5984 6.5089 -3.3449 H 0 0 0 0 0 0 -5.1252 4.8165 -3.1045 H 0 0 0 0 0 0 -4.0842 9.9473 -0.6269 H 0 0 0 0 0 0 -1.1596 9.9963 -0.4951 H 0 0 0 0 0 0 0.2340 7.4989 -1.2865 H 0 0 0 0 0 0 -2.8203 -1.8671 2.4813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 57 1 0 0 0 M END > ZINC02029227 > 22_S_21_32_24_23 > 24_S_37_22_26_25 > 26_S_36_24_28_27 > 28_R_35_26_30_29 > 30_R_32_28_33_31 > 62.2054 > 7.65677e-05 > 1 > 22_S_21_32_24_23 > 24_S_37_22_26_25 > 26_S_36_24_28_27 > 28_R_35_26_30_29 > 30_R_32_28_33_31 $$$$ ZINC02126770 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -4.5954 -1.4170 -1.3310 C 0 0 0 0 0 0 -3.4381 -2.4210 -1.2813 C 0 0 0 0 0 0 -2.1300 -1.8064 -1.7467 C 0 0 0 0 0 0 -1.6918 -1.9664 -3.0814 C 0 0 0 0 0 0 -0.4740 -1.3923 -3.5197 C 0 0 0 0 0 0 0.3309 -0.6403 -2.6357 C 0 0 0 0 0 0 -0.1220 -0.4753 -1.3109 C 0 0 0 0 0 0 -1.3151 -1.0512 -0.8848 C 0 0 0 0 0 0 -1.5063 -0.7638 0.4696 N 0 0 0 0 0 0 -0.4752 -0.0638 0.9467 C 0 0 0 0 0 0 -0.2242 0.1667 2.1240 O 0 0 0 0 0 0 0.5278 0.2711 -0.1591 C 0 0 2 0 0 0 0.7977 1.7960 -0.2768 C 0 0 1 0 0 0 0.3892 2.3564 0.5668 H 0 0 0 0 0 0 2.3197 1.9428 -0.3202 C 0 0 1 0 0 0 2.6791 2.5619 0.5038 H 0 0 0 0 0 0 2.8925 0.5099 -0.2851 C 0 0 1 0 0 0 3.0592 0.1663 -1.3098 H 0 0 0 0 0 0 4.2373 0.3551 0.4725 C 0 0 0 0 0 0 4.7456 -1.0909 0.4858 C 0 0 0 0 0 0 3.9412 -2.0124 0.3880 O 0 0 0 0 0 0 6.0468 -1.3108 0.6049 N 0 0 0 0 0 0 2.5444 2.6515 -1.6519 C 0 0 0 0 0 0 3.6755 2.8577 -2.0784 O 0 0 0 0 0 0 1.3895 2.9397 -2.2604 N 0 0 0 0 0 0 0.3445 2.4731 -1.5611 C 0 0 0 0 0 0 -0.8413 2.5162 -1.8694 O 0 0 0 0 0 0 1.3242 3.7724 -3.4734 C 0 0 0 0 0 0 0.1969 4.7990 -3.5062 C 0 0 0 0 0 0 -0.7484 4.7578 -4.5529 C 0 0 0 0 0 0 -1.7893 5.7018 -4.6074 C 0 0 0 0 0 0 -1.8873 6.6930 -3.6154 C 0 0 0 0 0 0 -0.9460 6.7418 -2.5699 C 0 0 0 0 0 0 0.1089 5.7970 -2.5043 C 0 0 0 0 0 0 1.0589 5.7845 -1.5022 O 0 0 0 0 0 0 1.1325 6.9137 -0.6426 C 0 0 0 0 0 0 -4.4062 -0.5543 -0.6920 H 0 0 0 0 0 0 -4.7531 -1.0499 -2.3460 H 0 0 0 0 0 0 -5.5264 -1.8783 -0.9998 H 0 0 0 0 0 0 -3.6747 -3.2822 -1.9082 H 0 0 0 0 0 0 -3.3212 -2.8099 -0.2694 H 0 0 0 0 0 0 -2.2929 -2.5302 -3.7819 H 0 0 0 0 0 0 -0.1654 -1.5279 -4.5478 H 0 0 0 0 0 0 1.2517 -0.2015 -2.9922 H 0 0 0 0 0 0 -2.2876 -1.1111 1.0096 H 0 0 0 0 0 0 4.9905 0.9923 0.0041 H 0 0 0 0 0 0 4.1425 0.6952 1.5051 H 0 0 0 0 0 0 6.7149 -0.5571 0.6821 H 0 0 0 0 0 0 6.3741 -2.2678 0.6132 H 0 0 0 0 0 0 2.2543 4.3265 -3.6162 H 0 0 0 0 0 0 1.2392 3.1082 -4.3341 H 0 0 0 0 0 0 -0.6841 4.0008 -5.3208 H 0 0 0 0 0 0 -2.5125 5.6661 -5.4099 H 0 0 0 0 0 0 -2.6871 7.4184 -3.6562 H 0 0 0 0 0 0 -1.0611 7.5166 -1.8278 H 0 0 0 0 0 0 1.2520 7.8400 -1.2068 H 0 0 0 0 0 0 0.2488 6.9888 -0.0078 H 0 0 0 0 0 0 1.9990 6.8137 0.0107 H 0 0 0 0 0 0 1.7989 -0.3332 0.2463 N 0 3 0 0 0 0 1.8901 -1.3052 -0.0300 H 0 0 0 0 0 0 1.7814 -0.3042 1.2602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 59 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02126770 > 12_S_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 > -54.1426 > 6.93399e-05 > 1 > 12_S_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 $$$$ ZINC02126772 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 7.7123 3.8357 3.4892 C 0 0 0 0 0 0 7.3780 3.8963 1.9944 C 0 0 0 0 0 0 6.6414 2.6556 1.5214 C 0 0 0 0 0 0 7.3437 1.5789 0.9330 C 0 0 0 0 0 0 6.6579 0.4243 0.4844 C 0 0 0 0 0 0 5.2559 0.3172 0.6203 C 0 0 0 0 0 0 4.5677 1.3878 1.2231 C 0 0 0 0 0 0 5.2471 2.5252 1.6489 C 0 0 0 0 0 0 4.3339 3.4282 2.1965 N 0 0 0 0 0 0 3.1068 2.9058 2.1946 C 0 0 0 0 0 0 2.1565 3.2852 2.8681 O 0 0 0 0 0 0 3.0837 1.5402 1.4823 C 0 0 1 0 0 0 2.1995 1.3591 0.2168 C 0 0 1 0 0 0 2.8016 1.2612 -0.6876 H 0 0 0 0 0 0 1.3541 0.1101 0.4698 C 0 0 1 0 0 0 1.4991 -0.6425 -0.3071 H 0 0 0 0 0 0 1.7079 -0.4157 1.8812 C 0 0 1 0 0 0 0.8139 -0.4872 2.5066 H 0 0 0 0 0 0 2.3510 -1.8343 1.8498 C 0 0 0 0 0 0 3.0238 -2.2540 3.1622 C 0 0 0 0 0 0 3.6478 -1.4186 3.8093 O 0 0 0 0 0 0 2.9177 -3.5113 3.5664 N 0 0 0 0 0 0 -0.0732 0.6334 0.3772 C 0 0 0 0 0 0 -1.0214 -0.1218 0.5566 O 0 0 0 0 0 0 -0.0990 1.9462 0.1074 N 0 0 0 0 0 0 1.1391 2.4322 -0.0287 C 0 0 0 0 0 0 1.4461 3.5860 -0.3109 O 0 0 0 0 0 0 -1.2823 2.8249 0.1071 C 0 0 0 0 0 0 -2.4269 2.4150 1.0285 C 0 0 0 0 0 0 -3.6951 2.1411 0.4736 C 0 0 0 0 0 0 -4.7696 1.7718 1.3023 C 0 0 0 0 0 0 -4.5806 1.6750 2.6919 C 0 0 0 0 0 0 -3.3193 1.9492 3.2529 C 0 0 0 0 0 0 -2.2302 2.3275 2.4292 C 0 0 0 0 0 0 -0.9735 2.5940 2.9335 O 0 0 0 0 0 0 -0.9220 3.1071 4.2599 C 0 0 0 0 0 0 8.2472 4.7327 3.8038 H 0 0 0 0 0 0 6.8127 3.7554 4.0992 H 0 0 0 0 0 0 8.3476 2.9785 3.7152 H 0 0 0 0 0 0 8.2976 4.0097 1.4180 H 0 0 0 0 0 0 6.7793 4.7819 1.7779 H 0 0 0 0 0 0 8.4177 1.6354 0.8170 H 0 0 0 0 0 0 7.2194 -0.3802 0.0283 H 0 0 0 0 0 0 4.7485 -0.5639 0.2581 H 0 0 0 0 0 0 4.6040 4.2930 2.6460 H 0 0 0 0 0 0 1.5896 -2.5675 1.5763 H 0 0 0 0 0 0 3.1122 -1.8937 1.0721 H 0 0 0 0 0 0 2.4109 -4.2068 3.0372 H 0 0 0 0 0 0 3.3743 -3.7801 4.4282 H 0 0 0 0 0 0 -1.0051 3.8416 0.3943 H 0 0 0 0 0 0 -1.6460 2.8973 -0.9185 H 0 0 0 0 0 0 -3.8534 2.2105 -0.5929 H 0 0 0 0 0 0 -5.7386 1.5619 0.8716 H 0 0 0 0 0 0 -5.4055 1.3887 3.3285 H 0 0 0 0 0 0 -3.2105 1.8556 4.3223 H 0 0 0 0 0 0 -1.6607 3.8952 4.4168 H 0 0 0 0 0 0 -1.0801 2.3184 4.9959 H 0 0 0 0 0 0 0.0583 3.5418 4.4506 H 0 0 0 0 0 0 2.5680 0.6203 2.5022 N 0 3 0 0 0 0 2.0178 1.2173 3.1152 H 0 0 0 0 0 0 3.3071 0.1979 3.0645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 59 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02126772 > 12_R_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 > -59.5964 > 4.55057e-05 > 1 > 12_R_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 $$$$ ZINC02126774 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.4709 6.0828 0.7657 C 0 0 0 0 0 0 0.5614 5.3311 -0.5672 C 0 0 0 0 0 0 0.3976 3.8317 -0.3918 C 0 0 0 0 0 0 1.5279 2.9902 -0.2771 C 0 0 0 0 0 0 1.3780 1.5908 -0.1210 C 0 0 0 0 0 0 0.0949 1.0019 -0.0693 C 0 0 0 0 0 0 -1.0246 1.8513 -0.1685 C 0 0 0 0 0 0 -0.8692 3.2240 -0.3349 C 0 0 0 0 0 0 -2.1279 3.8233 -0.4135 N 0 0 0 0 0 0 -3.0892 2.9120 -0.2555 C 0 0 0 0 0 0 -4.2614 3.1387 0.0160 O 0 0 0 0 0 0 -2.4962 1.4930 -0.1534 C 0 0 1 0 0 0 -2.8886 0.4139 -1.2061 C 0 0 1 0 0 0 -2.1077 0.2631 -1.9529 H 0 0 0 0 0 0 -3.1854 -0.8625 -0.4025 C 0 0 1 0 0 0 -2.5763 -1.7084 -0.7257 H 0 0 0 0 0 0 -2.9205 -0.4970 1.0831 C 0 0 2 0 0 0 -1.8855 -0.7777 1.2870 H 0 0 0 0 0 0 -3.7787 -1.1786 2.1898 C 0 0 0 0 0 0 -3.3773 -0.7537 3.6058 C 0 0 0 0 0 0 -2.7889 0.3104 3.7738 O 0 0 0 0 0 0 -3.6873 -1.5482 4.6197 N 0 0 0 0 0 0 -4.6422 -1.1484 -0.7495 C 0 0 0 0 0 0 -5.2159 -2.1334 -0.2979 O 0 0 0 0 0 0 -5.1517 -0.2018 -1.5471 N 0 0 0 0 0 0 -4.2120 0.6682 -1.9260 C 0 0 0 0 0 0 -4.3479 1.5895 -2.7240 O 0 0 0 0 0 0 -6.5788 0.0201 -1.8321 C 0 0 0 0 0 0 -7.5558 -0.3906 -0.7308 C 0 0 0 0 0 0 -8.6026 -1.2790 -1.0579 C 0 0 0 0 0 0 -9.5309 -1.6816 -0.0823 C 0 0 0 0 0 0 -9.4181 -1.1959 1.2309 C 0 0 0 0 0 0 -8.3808 -0.3068 1.5667 C 0 0 0 0 0 0 -7.4402 0.1146 0.5924 C 0 0 0 0 0 0 -6.4021 0.9780 0.8945 O 0 0 0 0 0 0 -6.6296 1.8788 1.9753 C 0 0 0 0 0 0 -0.4938 5.9292 1.2491 H 0 0 0 0 0 0 1.2480 5.7531 1.4563 H 0 0 0 0 0 0 0.5991 7.1555 0.6155 H 0 0 0 0 0 0 1.5248 5.5347 -1.0375 H 0 0 0 0 0 0 -0.1935 5.7028 -1.2612 H 0 0 0 0 0 0 2.5220 3.4152 -0.3139 H 0 0 0 0 0 0 2.2607 0.9696 -0.0460 H 0 0 0 0 0 0 0.0002 -0.0691 0.0369 H 0 0 0 0 0 0 -2.2698 4.8235 -0.4612 H 0 0 0 0 0 0 -4.8384 -0.9457 2.0712 H 0 0 0 0 0 0 -3.6903 -2.2635 2.1049 H 0 0 0 0 0 0 -4.1827 -2.4182 4.4823 H 0 0 0 0 0 0 -3.4228 -1.2665 5.5541 H 0 0 0 0 0 0 -6.7713 1.0755 -2.0374 H 0 0 0 0 0 0 -6.8190 -0.5094 -2.7550 H 0 0 0 0 0 0 -8.7014 -1.6627 -2.0633 H 0 0 0 0 0 0 -10.3286 -2.3635 -0.3418 H 0 0 0 0 0 0 -10.1305 -1.5066 1.9819 H 0 0 0 0 0 0 -8.3299 0.0344 2.5889 H 0 0 0 0 0 0 -7.6072 2.3587 1.9010 H 0 0 0 0 0 0 -6.5529 1.3708 2.9372 H 0 0 0 0 0 0 -5.8825 2.6705 1.9696 H 0 0 0 0 0 0 -2.9567 0.9802 1.1409 N 0 3 0 0 0 0 -3.9090 1.3221 1.2359 H 0 0 0 0 0 0 -2.4229 1.3416 1.9250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 59 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02126774 > 12_R_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_59_15_19_18 > -61.0233 > 0.000100174 > 1 > 12_R_59_10_7_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_59_15_19_18 $$$$ ZINC02128211 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.0993 -4.9447 -5.9771 C 0 0 0 0 0 0 1.2336 -4.1844 -5.9000 C 0 0 0 0 0 0 2.1262 -4.5647 -7.0941 C 0 0 0 0 0 0 0.9798 -2.6624 -5.8076 C 0 0 0 0 0 0 2.2364 -1.7900 -5.5878 C 0 0 1 0 0 0 2.9436 -1.8846 -6.4123 H 0 0 0 0 0 0 1.9236 -0.3360 -5.3973 C 0 0 0 0 0 0 2.5427 0.5145 -4.5707 N 0 0 0 0 0 0 1.8140 1.6773 -4.6291 N 0 0 0 0 0 0 0.8223 1.4429 -5.4953 C 0 0 0 0 0 0 0.8882 0.2165 -6.0702 O 0 0 0 0 0 0 -0.6499 2.3610 -5.7398 S 0 0 0 0 0 0 -1.1907 2.3984 -3.9915 C 0 0 0 0 0 0 -1.0762 1.0498 -3.2421 C 0 0 0 0 0 0 -1.1569 0.0193 -3.9142 O 0 0 0 0 0 0 -0.7896 1.0498 -1.9095 N 0 0 0 0 0 0 -0.9998 2.2500 -1.0757 C 0 0 0 0 0 0 0.3288 2.7241 -0.5273 C 0 0 0 0 0 0 1.3940 1.9028 -0.3944 C 0 0 0 0 0 0 2.4886 2.6897 0.1563 C 0 0 0 0 0 0 3.8298 2.4235 0.5198 C 0 0 0 0 0 0 4.6584 3.4379 1.0434 C 0 0 0 0 0 0 4.1611 4.7449 1.2151 C 0 0 0 0 0 0 2.8314 5.0416 0.8637 C 0 0 0 0 0 0 2.0164 4.0216 0.3428 C 0 0 0 0 0 0 0.7050 3.9798 -0.0866 N 0 0 0 0 0 0 0.0801 4.7747 -0.0671 H 0 0 0 0 0 0 1.3312 0.4591 -0.7936 C 0 0 0 0 0 0 -0.1042 -0.0375 -1.1398 C 0 0 2 0 0 0 -0.6485 -0.1472 -0.1999 H 0 0 0 0 0 0 -0.0312 -1.4380 -1.7940 C 0 0 0 0 0 0 0.9402 -1.8767 -2.4285 O 0 0 0 0 0 0 -1.1851 -2.0880 -1.6097 O 0 0 0 0 0 0 -1.3794 -3.3667 -2.1852 C 0 0 0 0 0 0 2.1792 -2.0541 -3.5735 H 0 0 0 0 0 0 3.3123 -3.0289 -4.3139 H 0 0 0 0 0 0 0.0596 -6.0240 -6.0049 H 0 0 0 0 0 0 -0.7338 -4.7366 -5.1152 H 0 0 0 0 0 0 -0.6636 -4.6766 -6.8719 H 0 0 0 0 0 0 1.7286 -4.5215 -4.9885 H 0 0 0 0 0 0 3.1275 -4.1412 -7.0238 H 0 0 0 0 0 0 2.2488 -5.6475 -7.1593 H 0 0 0 0 0 0 1.6898 -4.2370 -8.0395 H 0 0 0 0 0 0 0.2625 -2.4639 -5.0085 H 0 0 0 0 0 0 0.4794 -2.3348 -6.7215 H 0 0 0 0 0 0 -2.2176 2.7592 -3.9417 H 0 0 0 0 0 0 -0.5519 3.1429 -3.5162 H 0 0 0 0 0 0 -1.5270 3.0704 -1.5610 H 0 0 0 0 0 0 -1.6322 1.9758 -0.2298 H 0 0 0 0 0 0 4.2244 1.4266 0.3974 H 0 0 0 0 0 0 5.6794 3.2131 1.3171 H 0 0 0 0 0 0 4.7988 5.5187 1.6180 H 0 0 0 0 0 0 2.4464 6.0421 0.9955 H 0 0 0 0 0 0 1.9968 0.3576 -1.6511 H 0 0 0 0 0 0 1.7541 -0.1444 0.0103 H 0 0 0 0 0 0 -0.6155 -4.0692 -1.8496 H 0 0 0 0 0 0 -2.3539 -3.7591 -1.8944 H 0 0 0 0 0 0 -1.3495 -3.3064 -3.2734 H 0 0 0 0 0 0 2.8893 -2.1164 -4.3062 N 0 3 0 0 0 0 3.5639 -1.3856 -4.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 59 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02128211 > 5_S_59_7_4_6 > 29_R_16_31_28_30 > -49.8417 > 0.000150368 > 1 > 5_S_59_7_4_6 > 29_R_16_31_28_30 $$$$ ZINC02128808 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.9102 -0.4140 -4.1736 C 0 0 0 0 0 0 -1.1338 0.8693 -3.6387 C 0 0 0 0 0 0 -0.1075 1.5277 -2.9344 C 0 0 0 0 0 0 1.1465 0.9030 -2.7613 C 0 0 0 0 0 0 1.3689 -0.3803 -3.3030 C 0 0 0 0 0 0 0.3415 -1.0376 -4.0070 C 0 0 0 0 0 0 2.2423 1.6018 -1.9717 C 0 0 0 0 0 0 2.5937 0.9223 -0.6252 C 0 0 1 0 0 0 3.0552 -0.0486 -0.8128 H 0 0 0 0 0 0 3.5867 1.7936 0.1819 C 0 0 0 0 0 0 3.9949 2.8564 -0.2810 O 0 0 0 0 0 0 3.9357 1.3297 1.3925 N 0 0 0 0 0 0 4.6731 1.9577 2.4273 C 0 0 0 0 0 0 4.4617 1.4786 3.7386 C 0 0 0 0 0 0 5.1330 2.0662 4.8287 C 0 0 0 0 0 0 6.0287 3.1275 4.6036 C 0 0 0 0 0 0 6.2699 3.5973 3.2992 C 0 0 0 0 0 0 5.5955 3.0109 2.2097 C 0 0 0 0 0 0 6.8555 3.8945 5.9937 S 0 0 0 0 0 0 6.8473 2.9848 7.1464 O 0 0 0 0 0 0 8.0966 4.5160 5.5148 O 0 0 0 0 0 0 5.8111 5.1781 6.3754 N 0 0 0 0 0 0 1.3371 0.7223 0.1023 N 0 0 0 0 0 0 1.1352 -0.0109 1.1997 C 0 0 0 0 0 0 2.0526 -0.6161 1.7546 O 0 0 0 0 0 0 -0.0837 0.1726 1.7480 N 0 0 0 0 0 0 -1.3241 0.4384 0.9989 C 0 0 0 0 0 0 -1.9727 1.7709 1.4478 C 0 0 1 0 0 0 -2.9397 1.8543 0.9490 H 0 0 0 0 0 0 -2.1960 1.7841 2.9597 C 0 0 0 0 0 0 -0.8297 1.5882 3.6195 C 0 0 1 0 0 0 -0.9693 1.6056 4.7017 H 0 0 0 0 0 0 -0.2631 0.2099 3.2042 C 0 0 0 0 0 0 0.1421 2.7101 3.2378 C 0 0 0 0 0 0 1.1195 3.1021 4.0759 C 0 0 0 0 0 0 2.0727 4.0916 3.6381 C 0 0 0 0 0 0 1.9960 4.6038 2.3963 C 0 0 0 0 0 0 0.9344 4.2124 1.4697 C 0 0 0 0 0 0 0.8484 4.6942 0.3392 O 0 0 0 0 0 0 0.0306 3.2945 1.9373 N 0 0 0 0 0 0 -1.1325 3.0021 1.0636 C 0 0 0 0 0 0 -1.6965 -0.9179 -4.7171 H 0 0 0 0 0 0 -2.0915 1.3510 -3.7739 H 0 0 0 0 0 0 -0.2873 2.5154 -2.5329 H 0 0 0 0 0 0 2.3258 -0.8666 -3.1778 H 0 0 0 0 0 0 0.5145 -2.0205 -4.4211 H 0 0 0 0 0 0 1.9396 2.6381 -1.8039 H 0 0 0 0 0 0 3.1338 1.6572 -2.5989 H 0 0 0 0 0 0 3.4565 0.4650 1.6468 H 0 0 0 0 0 0 3.7680 0.6686 3.9180 H 0 0 0 0 0 0 4.9641 1.7138 5.8360 H 0 0 0 0 0 0 6.9709 4.4033 3.1393 H 0 0 0 0 0 0 5.8006 3.3838 1.2171 H 0 0 0 0 0 0 6.0414 5.5002 7.3129 H 0 0 0 0 0 0 5.9539 5.9230 5.6975 H 0 0 0 0 0 0 0.5414 1.2256 -0.2532 H 0 0 0 0 0 0 -1.1806 0.4257 -0.0831 H 0 0 0 0 0 0 -2.0123 -0.3838 1.2005 H 0 0 0 0 0 0 -2.8826 0.9893 3.2548 H 0 0 0 0 0 0 -2.6494 2.7238 3.2793 H 0 0 0 0 0 0 -0.9393 -0.5923 3.5022 H 0 0 0 0 0 0 0.6720 0.0260 3.7376 H 0 0 0 0 0 0 1.2245 2.6461 5.0507 H 0 0 0 0 0 0 2.8711 4.3992 4.2981 H 0 0 0 0 0 0 2.7289 5.3235 2.0639 H 0 0 0 0 0 0 -1.7748 3.8840 1.0912 H 0 0 0 0 0 0 -0.8228 2.8974 0.0222 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 40 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC02128808 > 8_S_23_10_7_9 > 28_S_27_41_30_29 > 31_S_34_33_30_32 > -17.8929 > 8.51889e-05 > 1 > 8_S_23_10_7_9 > 28_S_27_41_30_29 > 31_S_34_33_30_32 $$$$ ZINC02129117 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.9013 4.4083 1.9172 C 0 0 0 0 0 0 -0.9056 2.8772 1.9038 C 0 0 0 0 0 0 -2.2362 2.4124 2.0567 O 0 0 0 0 0 0 -2.4741 1.0868 2.0768 C 0 0 0 0 0 0 -1.5920 0.2349 1.9630 O 0 0 0 0 0 0 -3.9195 0.7554 2.2496 C 0 0 0 0 0 0 -4.9096 1.7574 2.3771 C 0 0 0 0 0 0 -6.2648 1.4105 2.5398 C 0 0 0 0 0 0 -6.6624 0.0521 2.5808 C 0 0 0 0 0 0 -5.6699 -0.9486 2.4549 C 0 0 0 0 0 0 -4.3165 -0.5989 2.2901 C 0 0 0 0 0 0 -8.0392 -0.3063 2.7412 N 0 0 0 0 0 0 -8.8729 0.2340 3.6438 C 0 0 0 0 0 0 -8.6421 1.1749 4.3963 O 0 0 0 0 0 0 -10.2518 -0.4271 3.5979 C 0 0 1 0 0 0 -10.3576 -1.0454 4.4915 H 0 0 0 0 0 0 -11.4889 0.4815 3.3982 C 0 0 1 0 0 0 -12.3406 -0.1079 3.7475 H 0 0 0 0 0 0 -11.1041 -0.5807 1.2884 C 0 0 1 0 0 0 -10.1612 -1.2732 2.3256 C 0 0 1 0 0 0 -10.4325 -2.3138 2.5161 H 0 0 0 0 0 0 -8.6807 -1.2109 1.9846 C 0 0 0 0 0 0 -8.2069 -1.9061 1.0919 O 0 0 0 0 0 0 -10.6004 -0.2540 -0.1105 C 0 0 0 0 0 0 -9.5673 0.6228 -0.5054 C 0 0 0 0 0 0 -9.3077 0.7636 -1.8869 C 0 0 0 0 0 0 -10.0733 0.0553 -2.8445 C 0 0 0 0 0 0 -11.1166 -0.8059 -2.4402 C 0 0 0 0 0 0 -11.3537 -0.9341 -1.0625 C 0 0 0 0 0 0 -12.3367 -1.6851 -0.4201 N 0 0 0 0 0 0 -12.2736 -1.5010 0.8999 C 0 0 0 0 0 0 -13.0793 -1.9113 1.7255 O 0 0 0 0 0 0 -11.5638 1.8347 4.1629 C 0 0 0 0 0 0 -12.8873 2.5725 3.9354 C 0 0 0 0 0 0 -13.4952 2.4026 2.8833 O 0 0 0 0 0 0 -13.3394 3.3835 4.8806 N 0 0 0 0 0 0 -1.5056 4.8100 1.1036 H 0 0 0 0 0 0 0.1122 4.7929 1.8015 H 0 0 0 0 0 0 -1.2992 4.7938 2.8561 H 0 0 0 0 0 0 -0.4892 2.5077 0.9654 H 0 0 0 0 0 0 -0.2831 2.4923 2.7131 H 0 0 0 0 0 0 -4.6380 2.8034 2.3553 H 0 0 0 0 0 0 -6.9863 2.2082 2.6390 H 0 0 0 0 0 0 -5.9283 -1.9982 2.4797 H 0 0 0 0 0 0 -3.5758 -1.3817 2.1944 H 0 0 0 0 0 0 -8.9599 1.1658 0.2054 H 0 0 0 0 0 0 -8.5093 1.4127 -2.2226 H 0 0 0 0 0 0 -9.8555 0.1740 -3.8974 H 0 0 0 0 0 0 -11.7043 -1.3410 -3.1739 H 0 0 0 0 0 0 -13.0242 -2.2472 -0.9057 H 0 0 0 0 0 0 -11.4293 1.6585 5.2320 H 0 0 0 0 0 0 -10.7630 2.5094 3.8571 H 0 0 0 0 0 0 -12.8364 3.5352 5.7436 H 0 0 0 0 0 0 -14.2129 3.8683 4.7223 H 0 0 0 0 0 0 -11.6829 0.6062 1.9356 N 0 3 0 0 0 0 -11.2458 1.4393 1.5715 H 0 0 0 0 0 0 -12.6787 0.6670 1.7381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 55 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02129117 > 15_R_13_17_20_16 > 17_R_55_15_33_18 > 19_R_55_31_24_20 > 20_S_22_19_15_21 > -15.3573 > 7.44056e-05 > 1 > 15_R_13_17_20_16 > 17_R_55_15_33_18 > 19_R_55_31_24_20 > 20_S_22_19_15_21 $$$$ ZINC02129327 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.7477 9.6647 -5.6331 C 0 0 0 0 0 0 -2.3862 9.8783 -4.1607 C 0 0 0 0 0 0 -1.3578 8.9732 -3.7968 O 0 0 0 0 0 0 -0.8805 8.9858 -2.5378 C 0 0 0 0 0 0 -1.2907 9.7476 -1.6608 O 0 0 0 0 0 0 0.1982 7.9791 -2.3115 C 0 0 0 0 0 0 0.8080 7.8951 -1.0407 C 0 0 0 0 0 0 1.8272 6.9569 -0.7913 C 0 0 0 0 0 0 2.2616 6.0781 -1.8121 C 0 0 0 0 0 0 1.6522 6.1629 -3.0865 C 0 0 0 0 0 0 0.6323 7.1022 -3.3329 C 0 0 0 0 0 0 3.2903 5.1164 -1.5584 N 0 0 0 0 0 0 4.4468 5.3790 -0.9278 C 0 0 0 0 0 0 4.8068 6.4586 -0.4694 O 0 0 0 0 0 0 5.3350 4.1329 -0.8257 C 0 0 1 0 0 0 6.1853 4.2826 -1.4937 H 0 0 0 0 0 0 5.8202 3.6583 0.5802 C 0 0 1 0 0 0 6.8903 3.4585 0.5001 H 0 0 0 0 0 0 4.1136 2.1139 -0.1578 C 0 0 1 0 0 0 4.4089 3.0423 -1.3633 C 0 0 1 0 0 0 4.8809 2.5145 -2.1946 H 0 0 0 0 0 0 3.2048 3.8156 -1.8743 C 0 0 0 0 0 0 2.2962 3.2462 -2.4715 O 0 0 0 0 0 0 2.7325 2.1122 0.4802 C 0 0 0 0 0 0 2.0375 3.1631 1.1137 C 0 0 0 0 0 0 0.7496 2.8909 1.6263 C 0 0 0 0 0 0 0.1828 1.5980 1.5131 C 0 0 0 0 0 0 0.8933 0.5497 0.8881 C 0 0 0 0 0 0 2.1697 0.8433 0.3828 C 0 0 0 0 0 0 3.0729 -0.0152 -0.2472 N 0 0 0 0 0 0 4.2082 0.6301 -0.5238 C 0 0 0 0 0 0 5.2671 0.1262 -0.8797 O 0 0 0 0 0 0 5.6402 4.6406 1.7760 C 0 0 0 0 0 0 6.2473 4.2073 3.1341 C 0 0 0 0 0 0 5.3543 3.2656 3.9473 C 0 0 0 0 0 0 4.6931 2.4042 3.3736 O 0 0 0 0 0 0 5.3180 3.4042 5.2636 N 0 0 0 0 0 0 -1.8859 9.8383 -6.2780 H 0 0 0 0 0 0 -3.1002 8.6480 -5.8074 H 0 0 0 0 0 0 -3.5381 10.3495 -5.9409 H 0 0 0 0 0 0 -3.2623 9.7169 -3.5308 H 0 0 0 0 0 0 -2.0510 10.9042 -4.0004 H 0 0 0 0 0 0 0.4933 8.5596 -0.2474 H 0 0 0 0 0 0 2.2684 6.9307 0.1945 H 0 0 0 0 0 0 1.9538 5.5080 -3.8920 H 0 0 0 0 0 0 0.1864 7.1389 -4.3170 H 0 0 0 0 0 0 2.4478 4.1580 1.2055 H 0 0 0 0 0 0 0.1832 3.6777 2.1067 H 0 0 0 0 0 0 -0.8063 1.4116 1.9091 H 0 0 0 0 0 0 0.4597 -0.4377 0.8067 H 0 0 0 0 0 0 2.9048 -1.0033 -0.3856 H 0 0 0 0 0 0 6.1287 5.5819 1.5166 H 0 0 0 0 0 0 4.5886 4.8951 1.9199 H 0 0 0 0 0 0 7.2279 3.7497 2.9952 H 0 0 0 0 0 0 6.4203 5.1050 3.7310 H 0 0 0 0 0 0 5.8600 4.1145 5.7351 H 0 0 0 0 0 0 4.7268 2.7883 5.8048 H 0 0 0 0 0 0 5.1748 2.3489 0.8202 N 0 3 0 0 0 0 4.8239 2.2584 1.7809 H 0 0 0 0 0 0 5.8353 1.5950 0.6618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 58 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02129327 > 15_R_13_17_20_16 > 17_R_58_15_33_18 > 19_R_58_31_24_20 > 20_S_22_19_15_21 > -25.7906 > 0.000151494 > 1 > 15_R_13_17_20_16 > 17_R_58_15_33_18 > 19_R_58_31_24_20 > 20_S_22_19_15_21 $$$$ ZINC02129855 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -4.0905 3.8889 -3.1330 C 0 0 0 0 0 0 -3.0964 3.2166 -2.3818 O 0 0 0 0 0 0 -2.7061 1.9823 -2.7219 C 0 0 0 0 0 0 -3.1561 1.3258 -3.6737 O 0 0 0 0 0 0 -1.5741 1.5128 -1.7773 C 0 0 1 0 0 0 -1.8126 1.8826 -0.7782 H 0 0 0 0 0 0 -1.5562 -0.0430 -1.7036 C 0 0 0 0 0 0 -0.3430 -0.6072 -1.0287 C 0 0 0 0 0 0 -0.0313 -1.9692 -0.6184 C 0 0 0 0 0 0 -0.7048 -3.2121 -0.6775 C 0 0 0 0 0 0 -0.1101 -4.3882 -0.1747 C 0 0 0 0 0 0 1.1756 -4.3459 0.3999 C 0 0 0 0 0 0 1.8713 -3.1252 0.4739 C 0 0 0 0 0 0 1.2674 -1.9606 -0.0310 C 0 0 0 0 0 0 1.6660 -0.6413 -0.1094 N 0 0 0 0 0 0 2.5500 -0.2978 0.2418 H 0 0 0 0 0 0 0.7147 0.1683 -0.7028 C 0 0 0 0 0 0 0.7502 1.6549 -0.9828 C 0 0 0 0 0 0 -0.1827 1.9776 -2.0810 N 0 0 0 0 0 0 0.2559 2.5421 -3.2410 C 0 0 0 0 0 0 -0.4927 3.0853 -4.0561 O 0 0 0 0 0 0 1.7399 2.3787 -3.6446 C 0 0 0 0 0 0 2.0296 2.2101 -5.4435 S 0 0 0 0 0 0 0.7383 1.0704 -5.7676 C 0 0 0 0 0 0 0.4719 -0.0826 -5.1446 N 0 0 0 0 0 0 -0.8006 -0.4307 -5.5263 N 0 0 0 0 0 0 -1.2086 0.5480 -6.3412 C 0 0 0 0 0 0 -0.2586 1.4782 -6.5922 O 0 0 0 0 0 0 -2.5671 0.6966 -6.9550 C 0 0 2 0 0 0 -2.5586 0.2267 -7.9395 H 0 0 0 0 0 0 -3.0622 2.1532 -7.0477 C 0 0 0 0 0 0 -4.4425 2.2338 -7.6306 C 0 0 0 0 0 0 -4.7454 2.4426 -8.9533 C 0 0 0 0 0 0 -6.1200 2.4058 -9.1094 N 0 0 0 0 0 0 -6.5901 2.5560 -9.9937 H 0 0 0 0 0 0 -6.7492 2.1978 -7.9018 C 0 0 0 0 0 0 -5.7007 2.1050 -6.9392 C 0 0 0 0 0 0 -6.0786 1.9020 -5.5902 C 0 0 0 0 0 0 -7.4337 1.7778 -5.2232 C 0 0 0 0 0 0 -8.4454 1.8606 -6.1986 C 0 0 0 0 0 0 -8.1013 2.0746 -7.5455 C 0 0 0 0 0 0 -3.3588 0.3747 -5.1201 H 0 0 0 0 0 0 -4.3666 -0.1185 -6.3506 H 0 0 0 0 0 0 -3.8063 3.9626 -4.1832 H 0 0 0 0 0 0 -5.0480 3.3723 -3.0601 H 0 0 0 0 0 0 -4.2227 4.9000 -2.7476 H 0 0 0 0 0 0 -1.5722 -0.4806 -2.7020 H 0 0 0 0 0 0 -2.4445 -0.4047 -1.1847 H 0 0 0 0 0 0 -1.6914 -3.2600 -1.1119 H 0 0 0 0 0 0 -0.6427 -5.3271 -0.2275 H 0 0 0 0 0 0 1.6268 -5.2490 0.7853 H 0 0 0 0 0 0 2.8564 -3.0888 0.9152 H 0 0 0 0 0 0 1.7765 1.9900 -1.1267 H 0 0 0 0 0 0 0.4129 2.1719 -0.0831 H 0 0 0 0 0 0 2.3183 3.2199 -3.2639 H 0 0 0 0 0 0 2.1488 1.4673 -3.2084 H 0 0 0 0 0 0 -3.0347 2.6302 -6.0667 H 0 0 0 0 0 0 -2.3702 2.7311 -7.6634 H 0 0 0 0 0 0 -4.0992 2.6176 -9.8062 H 0 0 0 0 0 0 -5.3341 1.8680 -4.8137 H 0 0 0 0 0 0 -7.7094 1.6350 -4.1861 H 0 0 0 0 0 0 -9.4857 1.7737 -5.9121 H 0 0 0 0 0 0 -8.8775 2.1505 -8.2937 H 0 0 0 0 0 0 -3.4113 -0.0831 -6.0305 N 0 3 0 0 0 0 -3.0040 -1.0022 -5.9271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 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 5 7 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 64 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 2 0 0 0 39 61 1 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 41 63 1 0 0 0 42 64 1 0 0 0 43 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02129855 > 5_R_19_3_7_6 > 29_S_64_27_31_30 > -57.7311 > 0.000110161 > 1 > 5_R_19_3_7_6 > 29_S_64_27_31_30 $$$$ ZINC02130364 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.8999 3.7177 3.3876 C 0 0 0 0 0 0 0.5702 2.3592 3.1277 O 0 0 0 0 0 0 0.3719 1.5480 4.2255 C 0 0 0 0 0 0 1.0421 1.7573 5.4552 C 0 0 0 0 0 0 0.8413 0.8823 6.5388 C 0 0 0 0 0 0 -0.0314 -0.2114 6.4084 C 0 0 0 0 0 0 -0.7087 -0.4250 5.1948 C 0 0 0 0 0 0 -0.5128 0.4477 4.1036 C 0 0 0 0 0 0 -1.2977 0.2140 2.8171 C 0 0 0 0 0 0 -0.4696 0.0174 1.6204 N 0 0 0 0 0 0 -0.4866 0.8538 0.5781 C 0 0 0 0 0 0 -1.2470 1.8008 0.4062 O 0 0 0 0 0 0 0.6439 0.5482 -0.4015 C 0 0 1 0 0 0 0.2526 0.3504 -1.4011 H 0 0 0 0 0 0 1.7511 1.6293 -0.3924 C 0 0 2 0 0 0 1.6952 2.2071 0.5346 H 0 0 0 0 0 0 2.8051 -0.4168 0.2761 C 0 0 1 0 0 0 1.2799 -0.7033 0.2063 C 0 0 1 0 0 0 1.0501 -1.5804 -0.4030 H 0 0 0 0 0 0 0.5288 -0.8673 1.5190 C 0 0 0 0 0 0 0.8282 -1.7395 2.3268 O 0 0 0 0 0 0 3.5714 -0.5987 1.5776 C 0 0 0 0 0 0 3.4601 0.1147 2.7883 C 0 0 0 0 0 0 4.3267 -0.2342 3.8499 C 0 0 0 0 0 0 5.2730 -1.2760 3.6986 C 0 0 0 0 0 0 5.3847 -1.9788 2.4791 C 0 0 0 0 0 0 4.5216 -1.6062 1.4363 C 0 0 0 0 0 0 4.4820 -2.0950 0.1312 N 0 0 0 0 0 0 3.5878 -1.4134 -0.5870 C 0 0 0 0 0 0 3.4735 -1.4243 -1.8062 O 0 0 0 0 0 0 4.2560 0.6403 5.3308 Cl 0 0 0 0 0 0 1.7245 2.6080 -1.5800 C 0 0 0 0 0 0 0.4779 3.5153 -1.6385 C 0 0 0 0 0 0 0.5837 4.5726 -2.7387 C 0 0 0 0 0 0 1.6011 4.6747 -3.4120 O 0 0 0 0 0 0 -0.4570 5.3686 -2.9380 N 0 0 0 0 0 0 0.2544 4.1502 4.1542 H 0 0 0 0 0 0 1.9407 3.8226 3.6954 H 0 0 0 0 0 0 0.7645 4.3016 2.4773 H 0 0 0 0 0 0 1.7329 2.5755 5.5902 H 0 0 0 0 0 0 1.3634 1.0472 7.4706 H 0 0 0 0 0 0 -0.1852 -0.8838 7.2408 H 0 0 0 0 0 0 -1.3835 -1.2649 5.1108 H 0 0 0 0 0 0 -1.9845 1.0544 2.6975 H 0 0 0 0 0 0 -1.9333 -0.6652 2.9319 H 0 0 0 0 0 0 2.7387 0.9062 2.9266 H 0 0 0 0 0 0 5.9239 -1.5269 4.5249 H 0 0 0 0 0 0 6.1194 -2.7639 2.3623 H 0 0 0 0 0 0 5.1225 -2.7914 -0.2294 H 0 0 0 0 0 0 2.6086 3.2477 -1.5254 H 0 0 0 0 0 0 1.8075 2.0647 -2.5241 H 0 0 0 0 0 0 -0.4170 2.9210 -1.8259 H 0 0 0 0 0 0 0.3326 4.0249 -0.6848 H 0 0 0 0 0 0 -1.2996 5.2888 -2.3901 H 0 0 0 0 0 0 -0.3827 6.0633 -3.6671 H 0 0 0 0 0 0 3.0297 0.8931 -0.3483 N 0 3 0 0 0 0 3.7817 1.3978 0.0987 H 0 0 0 0 0 0 3.3079 0.6515 -1.2963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 56 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02130364 > 13_R_11_15_18_14 > 15_S_56_13_32_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > -49.1153 > 8.16559e-05 > 1 > 13_R_11_15_18_14 > 15_S_56_13_32_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 $$$$ ZINC02130563 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.4170 -3.8421 -1.3554 C 0 0 0 0 0 0 0.8518 -2.4717 -1.0224 C 0 0 0 0 0 0 -0.5404 -2.3416 -0.7849 C 0 0 0 0 0 0 -1.1134 -1.0917 -0.4675 C 0 0 0 0 0 0 -0.2576 0.0234 -0.3867 C 0 0 0 0 0 0 1.1068 -0.1024 -0.6282 C 0 0 0 0 0 0 1.7019 -1.3374 -0.9467 C 0 0 0 0 0 0 3.1968 -1.4534 -1.1996 C 0 0 0 0 0 0 1.7061 1.1569 -0.5235 N 0 0 0 0 0 0 0.7896 2.0911 -0.2634 C 0 0 0 0 0 0 0.9438 3.3061 -0.3097 O 0 0 0 0 0 0 -0.5959 1.4710 -0.0790 C 0 0 2 0 0 0 -1.2427 1.8417 1.2821 C 0 0 1 0 0 0 -0.7037 2.6423 1.7933 H 0 0 0 0 0 0 -2.6680 2.2952 0.9464 C 0 0 1 0 0 0 -2.8411 3.3230 1.2705 H 0 0 0 0 0 0 -2.8312 2.1141 -0.5787 C 0 0 1 0 0 0 -3.2659 1.1301 -0.7729 H 0 0 0 0 0 0 -3.7218 3.1704 -1.2779 C 0 0 0 0 0 0 -4.3555 2.7372 -2.6258 C 0 0 0 0 0 0 -3.3775 2.5357 -3.7890 C 0 0 0 0 0 0 -2.2703 2.0399 -3.5973 O 0 0 0 0 0 0 -3.7605 2.9097 -5.0006 N 0 0 0 0 0 0 -3.5217 1.3275 1.7622 C 0 0 0 0 0 0 -4.7462 1.3464 1.7075 O 0 0 0 0 0 0 -2.7651 0.4776 2.4637 N 0 0 0 0 0 0 -1.4624 0.7051 2.2692 C 0 0 0 0 0 0 -0.5267 0.1088 2.7917 O 0 0 0 0 0 0 -3.2906 -0.4311 3.4847 C 0 0 0 0 0 0 -3.3850 0.2426 4.8420 C 0 0 0 0 0 0 -2.3117 0.1613 5.7517 C 0 0 0 0 0 0 -2.3879 0.8098 6.9998 C 0 0 0 0 0 0 -3.5414 1.5536 7.3523 C 0 0 0 0 0 0 -4.6062 1.6319 6.4332 C 0 0 0 0 0 0 -4.5334 0.9828 5.1863 C 0 0 0 0 0 0 -3.6999 2.2216 8.5461 O 0 0 0 0 0 0 -2.6831 2.0897 9.5289 C 0 0 0 0 0 0 2.1196 -4.1634 -0.5858 H 0 0 0 0 0 0 0.6315 -4.5955 -1.4217 H 0 0 0 0 0 0 1.9384 -3.8230 -2.3129 H 0 0 0 0 0 0 -1.1775 -3.2142 -0.8425 H 0 0 0 0 0 0 -2.1761 -1.0214 -0.2860 H 0 0 0 0 0 0 3.6378 -2.1969 -0.5347 H 0 0 0 0 0 0 3.3848 -1.7616 -2.2285 H 0 0 0 0 0 0 3.7218 -0.5141 -1.0311 H 0 0 0 0 0 0 2.6860 1.3264 -0.7052 H 0 0 0 0 0 0 -4.5558 3.3998 -0.6111 H 0 0 0 0 0 0 -3.1879 4.1147 -1.3989 H 0 0 0 0 0 0 -4.9191 1.8125 -2.4912 H 0 0 0 0 0 0 -5.0909 3.4897 -2.9161 H 0 0 0 0 0 0 -4.6756 3.3047 -5.1646 H 0 0 0 0 0 0 -3.1313 2.7683 -5.7784 H 0 0 0 0 0 0 -4.2774 -0.8001 3.1975 H 0 0 0 0 0 0 -2.6583 -1.3180 3.5635 H 0 0 0 0 0 0 -1.4220 -0.3976 5.4970 H 0 0 0 0 0 0 -1.5466 0.7224 7.6702 H 0 0 0 0 0 0 -5.4906 2.1950 6.6944 H 0 0 0 0 0 0 -5.3644 1.0574 4.4989 H 0 0 0 0 0 0 -2.5376 1.0472 9.8156 H 0 0 0 0 0 0 -1.7365 2.5053 9.1813 H 0 0 0 0 0 0 -2.9747 2.6393 10.4239 H 0 0 0 0 0 0 -1.4522 2.0760 -1.0994 N 0 3 0 0 0 0 -1.3975 1.6334 -2.0160 H 0 0 0 0 0 0 -1.0874 3.0156 -1.2085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02130563 > 12_S_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 > -64.9323 > 0.000117917 > 1 > 12_S_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 $$$$ ZINC02130564 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.8058 5.4277 -0.9620 C 0 0 0 0 0 0 -0.5317 3.9665 -0.6489 C 0 0 0 0 0 0 -1.6205 3.0595 -0.5898 C 0 0 0 0 0 0 -1.4175 1.6930 -0.3008 C 0 0 0 0 0 0 -0.0992 1.2546 -0.0818 C 0 0 0 0 0 0 0.9680 2.1460 -0.1287 C 0 0 0 0 0 0 0.7925 3.5135 -0.4118 C 0 0 0 0 0 0 1.9743 4.4694 -0.4590 C 0 0 0 0 0 0 2.1520 1.4529 0.1348 N 0 0 0 0 0 0 1.9039 0.1530 0.2984 C 0 0 0 0 0 0 2.7241 -0.7563 0.2503 O 0 0 0 0 0 0 0.3927 -0.1365 0.2552 C 0 0 1 0 0 0 -0.2943 -0.7661 1.5001 C 0 0 1 0 0 0 -1.0060 -0.0797 1.9608 H 0 0 0 0 0 0 -0.9861 -2.0352 0.9982 C 0 0 1 0 0 0 -2.0484 -2.0399 1.2482 H 0 0 0 0 0 0 -0.7354 -2.1377 -0.5257 C 0 0 1 0 0 0 -0.2848 -3.1012 -0.7770 H 0 0 0 0 0 0 -2.0433 -2.0037 -1.3510 C 0 0 0 0 0 0 -1.9297 -2.2739 -2.8727 C 0 0 0 0 0 0 -1.3904 -1.0950 -3.6886 C 0 0 0 0 0 0 -0.5855 -0.3154 -3.1863 O 0 0 0 0 0 0 -1.8091 -0.9464 -4.9360 N 0 0 0 0 0 0 -0.2988 -3.1361 1.7994 C 0 0 0 0 0 0 -0.5191 -4.3216 1.5775 O 0 0 0 0 0 0 0.5572 -2.6315 2.6929 N 0 0 0 0 0 0 0.6355 -1.3012 2.5905 C 0 0 0 0 0 0 1.3615 -0.5598 3.2446 O 0 0 0 0 0 0 1.5092 -3.4459 3.4545 C 0 0 0 0 0 0 2.5920 -4.0334 2.5637 C 0 0 0 0 0 0 2.5207 -5.3757 2.1399 C 0 0 0 0 0 0 3.5036 -5.9026 1.2795 C 0 0 0 0 0 0 4.5721 -5.0890 0.8278 C 0 0 0 0 0 0 4.6338 -3.7490 1.2577 C 0 0 0 0 0 0 3.6561 -3.2227 2.1224 C 0 0 0 0 0 0 5.5674 -5.5171 -0.0220 O 0 0 0 0 0 0 5.6274 -6.9006 -0.3384 C 0 0 0 0 0 0 -0.2412 5.7471 -1.8384 H 0 0 0 0 0 0 -1.8622 5.6032 -1.1674 H 0 0 0 0 0 0 -0.5224 6.0596 -0.1196 H 0 0 0 0 0 0 -2.6265 3.4177 -0.7630 H 0 0 0 0 0 0 -2.2632 1.0243 -0.2470 H 0 0 0 0 0 0 2.0922 4.8771 -1.4634 H 0 0 0 0 0 0 1.8196 5.2999 0.2305 H 0 0 0 0 0 0 2.9111 3.9871 -0.1831 H 0 0 0 0 0 0 3.0699 1.8733 0.0835 H 0 0 0 0 0 0 -2.7589 -2.7293 -0.9590 H 0 0 0 0 0 0 -2.5108 -1.0325 -1.1861 H 0 0 0 0 0 0 -1.3162 -3.1557 -3.0638 H 0 0 0 0 0 0 -2.9248 -2.5150 -3.2513 H 0 0 0 0 0 0 -2.4673 -1.5894 -5.3525 H 0 0 0 0 0 0 -1.4585 -0.1696 -5.4794 H 0 0 0 0 0 0 1.9798 -2.8647 4.2504 H 0 0 0 0 0 0 0.9727 -4.2521 3.9585 H 0 0 0 0 0 0 1.7057 -6.0075 2.4645 H 0 0 0 0 0 0 3.4129 -6.9346 0.9765 H 0 0 0 0 0 0 5.4469 -3.1210 0.9234 H 0 0 0 0 0 0 3.7293 -2.1922 2.4411 H 0 0 0 0 0 0 4.7537 -7.2169 -0.9094 H 0 0 0 0 0 0 6.5080 -7.0915 -0.9518 H 0 0 0 0 0 0 5.7134 -7.5130 0.5604 H 0 0 0 0 0 0 0.2583 -1.0920 -0.8502 N 0 3 0 0 0 0 1.1874 -1.4939 -0.9448 H 0 0 0 0 0 0 0.0347 -0.6127 -1.7297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02130564 > 12_R_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 > -72.573 > 0.000101532 > 1 > 12_R_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 $$$$ ZINC02130566 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.3614 4.3137 -0.8865 C 0 0 0 0 0 0 5.0455 3.5703 -1.0401 C 0 0 0 0 0 0 3.8909 4.0744 -0.3889 C 0 0 0 0 0 0 2.6449 3.4227 -0.5040 C 0 0 0 0 0 0 2.5795 2.2581 -1.2928 C 0 0 0 0 0 0 3.7150 1.7574 -1.9215 C 0 0 0 0 0 0 4.9690 2.3887 -1.8229 C 0 0 0 0 0 0 6.1947 1.8269 -2.5259 C 0 0 0 0 0 0 3.3809 0.5761 -2.5897 N 0 0 0 0 0 0 2.0986 0.2705 -2.3849 C 0 0 0 0 0 0 1.5521 -0.7996 -2.6274 O 0 0 0 0 0 0 1.3872 1.3606 -1.5808 C 0 0 2 0 0 0 0.1520 1.9306 -2.3212 C 0 0 1 0 0 0 -0.1582 1.3070 -3.1623 H 0 0 0 0 0 0 -0.9597 2.0043 -1.2711 C 0 0 1 0 0 0 -1.8852 1.5736 -1.6583 H 0 0 0 0 0 0 -0.4613 1.2034 -0.0290 C 0 0 2 0 0 0 -1.0994 0.3225 0.0620 H 0 0 0 0 0 0 -0.4967 1.9230 1.3521 C 0 0 0 0 0 0 -0.1383 1.0680 2.5935 C 0 0 0 0 0 0 1.3658 0.9312 2.8479 C 0 0 0 0 0 0 2.1399 0.8331 1.8997 O 0 0 0 0 0 0 1.7990 0.9199 4.0991 N 0 0 0 0 0 0 -1.1759 3.5175 -1.1479 C 0 0 0 0 0 0 -1.9388 4.0049 -0.3208 O 0 0 0 0 0 0 -0.4489 4.1932 -2.0429 N 0 0 0 0 0 0 0.2923 3.3705 -2.7886 C 0 0 0 0 0 0 1.0196 3.6809 -3.7263 O 0 0 0 0 0 0 -0.6264 5.6178 -2.3324 C 0 0 0 0 0 0 -1.7252 5.8538 -3.3533 C 0 0 0 0 0 0 -1.4175 5.9101 -4.7275 C 0 0 0 0 0 0 -2.4400 6.1015 -5.6772 C 0 0 0 0 0 0 -3.7883 6.2355 -5.2622 C 0 0 0 0 0 0 -4.0848 6.1729 -3.8864 C 0 0 0 0 0 0 -3.0645 5.9839 -2.9353 C 0 0 0 0 0 0 -4.8500 6.4208 -6.1194 O 0 0 0 0 0 0 -4.5753 6.5734 -7.5045 C 0 0 0 0 0 0 7.1318 3.6565 -0.4824 H 0 0 0 0 0 0 6.7013 4.6926 -1.8509 H 0 0 0 0 0 0 6.2655 5.1648 -0.2115 H 0 0 0 0 0 0 3.9612 4.9759 0.2050 H 0 0 0 0 0 0 1.7811 3.8296 0.0003 H 0 0 0 0 0 0 6.9370 1.5055 -1.7947 H 0 0 0 0 0 0 5.9565 0.9729 -3.1585 H 0 0 0 0 0 0 6.6493 2.5865 -3.1627 H 0 0 0 0 0 0 4.0561 -0.0037 -3.0691 H 0 0 0 0 0 0 0.1252 2.8199 1.3433 H 0 0 0 0 0 0 -1.5137 2.2829 1.5193 H 0 0 0 0 0 0 -0.5858 1.5387 3.4710 H 0 0 0 0 0 0 -0.5876 0.0761 2.5268 H 0 0 0 0 0 0 1.1624 1.0021 4.8791 H 0 0 0 0 0 0 2.7910 0.8340 4.2724 H 0 0 0 0 0 0 -0.8613 6.1666 -1.4181 H 0 0 0 0 0 0 0.3076 6.0484 -2.6996 H 0 0 0 0 0 0 -0.3948 5.8048 -5.0621 H 0 0 0 0 0 0 -2.1643 6.1414 -6.7199 H 0 0 0 0 0 0 -5.1099 6.2758 -3.5606 H 0 0 0 0 0 0 -3.3181 5.9399 -1.8854 H 0 0 0 0 0 0 -3.9223 7.4273 -7.6904 H 0 0 0 0 0 0 -4.1227 5.6734 -7.9225 H 0 0 0 0 0 0 -5.5087 6.7507 -8.0387 H 0 0 0 0 0 0 0.8866 0.7011 -0.3752 N 0 3 0 0 0 0 1.5489 0.7931 0.4036 H 0 0 0 0 0 0 0.8433 -0.2806 -0.6285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02130566 > 12_S_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 > -63.6635 > 7.10826e-05 > 1 > 12_S_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 $$$$ ZINC02130567 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.8145 -0.0116 -9.3635 C 0 0 0 0 0 0 6.1285 0.4525 -8.0898 C 0 0 0 0 0 0 6.0378 1.8432 -7.8250 C 0 0 0 0 0 0 5.4117 2.3245 -6.6552 C 0 0 0 0 0 0 4.8736 1.3805 -5.7619 C 0 0 0 0 0 0 4.9694 0.0161 -6.0161 C 0 0 0 0 0 0 5.5904 -0.4890 -7.1737 C 0 0 0 0 0 0 5.6835 -1.9846 -7.4327 C 0 0 0 0 0 0 4.3592 -0.6859 -4.9728 N 0 0 0 0 0 0 3.8320 0.1597 -4.0861 C 0 0 0 0 0 0 2.9985 -0.1091 -3.2299 O 0 0 0 0 0 0 4.1678 1.6181 -4.4450 C 0 0 1 0 0 0 4.9777 2.4949 -3.4376 C 0 0 1 0 0 0 5.9836 2.7118 -3.7996 H 0 0 0 0 0 0 4.1475 3.7739 -3.2420 C 0 0 1 0 0 0 4.7491 4.6764 -3.3632 H 0 0 0 0 0 0 3.0227 3.7008 -4.3062 C 0 0 2 0 0 0 3.4367 4.1515 -5.2099 H 0 0 0 0 0 0 1.6782 4.4240 -4.0235 C 0 0 0 0 0 0 0.8240 4.7925 -5.2646 C 0 0 0 0 0 0 0.2226 3.6087 -6.0295 C 0 0 0 0 0 0 0.9156 2.6346 -6.3117 O 0 0 0 0 0 0 -1.0560 3.6641 -6.3706 N 0 0 0 0 0 0 3.7322 3.6739 -1.7734 C 0 0 0 0 0 0 2.9177 4.4418 -1.2737 O 0 0 0 0 0 0 4.3420 2.6562 -1.1596 N 0 0 0 0 0 0 5.0723 1.9374 -2.0170 C 0 0 0 0 0 0 5.7255 0.9322 -1.7567 O 0 0 0 0 0 0 3.9938 2.1999 0.1887 C 0 0 0 0 0 0 2.7119 1.3833 0.1877 C 0 0 0 0 0 0 1.4633 2.0163 0.3504 C 0 0 0 0 0 0 0.2766 1.2617 0.2935 C 0 0 0 0 0 0 0.3151 -0.1301 0.0803 C 0 0 0 0 0 0 1.5733 -0.7628 -0.0752 C 0 0 0 0 0 0 2.7617 -0.0090 -0.0216 C 0 0 0 0 0 0 -0.8944 -0.7860 0.0293 O 0 0 0 0 0 0 -0.8836 -2.2056 -0.0189 C 0 0 0 0 0 0 7.7036 -0.5975 -9.1283 H 0 0 0 0 0 0 6.1427 -0.6285 -9.9611 H 0 0 0 0 0 0 7.1268 0.8307 -9.9818 H 0 0 0 0 0 0 6.4589 2.5508 -8.5269 H 0 0 0 0 0 0 5.3638 3.3876 -6.4688 H 0 0 0 0 0 0 6.7220 -2.2807 -7.5838 H 0 0 0 0 0 0 5.2934 -2.5755 -6.6050 H 0 0 0 0 0 0 5.1193 -2.2503 -8.3273 H 0 0 0 0 0 0 4.2359 -1.6892 -4.9700 H 0 0 0 0 0 0 1.0736 3.8606 -3.3095 H 0 0 0 0 0 0 1.9005 5.3688 -3.5238 H 0 0 0 0 0 0 0.0147 5.4498 -4.9416 H 0 0 0 0 0 0 1.4177 5.3822 -5.9648 H 0 0 0 0 0 0 -1.6258 4.4676 -6.1472 H 0 0 0 0 0 0 -1.4582 2.8958 -6.8892 H 0 0 0 0 0 0 3.8767 3.0575 0.8545 H 0 0 0 0 0 0 4.8036 1.6054 0.6172 H 0 0 0 0 0 0 1.4073 3.0831 0.5168 H 0 0 0 0 0 0 -0.6776 1.7520 0.4222 H 0 0 0 0 0 0 1.6539 -1.8258 -0.2432 H 0 0 0 0 0 0 3.7122 -0.5069 -0.1538 H 0 0 0 0 0 0 -0.3460 -2.6304 0.8301 H 0 0 0 0 0 0 -1.9083 -2.5749 0.0227 H 0 0 0 0 0 0 -0.4400 -2.5691 -0.9466 H 0 0 0 0 0 0 2.8613 2.2650 -4.5940 N 0 3 0 0 0 0 2.2660 1.8098 -3.9087 H 0 0 0 0 0 0 2.4244 2.1077 -5.5031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02130567 > 12_R_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 > -71.2538 > 9.20783e-05 > 1 > 12_R_62_10_5_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 $$$$ ZINC02130616 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.8106 2.0487 -1.0318 C 0 0 0 0 0 0 -1.4442 2.3486 0.2040 O 0 0 0 0 0 0 -2.5266 1.5849 0.5801 C 0 0 0 0 0 0 -3.0338 0.4924 -0.1632 C 0 0 0 0 0 0 -4.1503 -0.2315 0.2989 C 0 0 0 0 0 0 -4.7835 0.1153 1.5171 C 0 0 0 0 0 0 -4.2683 1.1998 2.2617 C 0 0 0 0 0 0 -3.1553 1.9296 1.7901 C 0 0 0 0 0 0 -4.8819 1.5570 3.4894 N 0 0 0 0 0 0 -4.8056 0.8260 4.6083 C 0 0 0 0 0 0 -4.0984 -0.1600 4.7930 O 0 0 0 0 0 0 -5.6936 1.4106 5.7149 C 0 0 1 0 0 0 -6.5421 0.7350 5.8383 H 0 0 0 0 0 0 -5.0655 1.7607 7.1003 C 0 0 1 0 0 0 -5.7399 1.3704 7.8647 H 0 0 0 0 0 0 -5.4544 3.8403 5.9323 C 0 0 1 0 0 0 -6.1396 2.7354 5.0898 C 0 0 1 0 0 0 -7.2286 2.8146 5.0960 H 0 0 0 0 0 0 -5.6450 2.6397 3.6560 C 0 0 0 0 0 0 -5.9124 3.5021 2.8247 O 0 0 0 0 0 0 -4.2906 4.6276 5.3496 C 0 0 0 0 0 0 -3.0262 4.1722 4.9227 C 0 0 0 0 0 0 -2.1184 5.1244 4.4084 C 0 0 0 0 0 0 -2.4687 6.4948 4.3374 C 0 0 0 0 0 0 -3.7318 6.9420 4.7838 C 0 0 0 0 0 0 -4.6197 5.9781 5.2871 C 0 0 0 0 0 0 -5.9003 6.1658 5.8115 N 0 0 0 0 0 0 -6.3964 5.0054 6.2472 C 0 0 0 0 0 0 -7.3913 4.8523 6.9463 O 0 0 0 0 0 0 -3.6536 1.1862 7.4202 C 0 0 0 0 0 0 -3.1049 1.4339 8.8476 C 0 0 0 0 0 0 -2.4419 2.8020 9.0338 C 0 0 0 0 0 0 -2.9184 3.7918 8.4845 O 0 0 0 0 0 0 -1.3597 2.8848 9.7921 N 0 0 0 0 0 0 -5.8905 -0.5333 2.0254 O 0 0 0 0 0 0 -6.3916 -1.6570 1.3145 C 0 0 0 0 0 0 -0.3913 1.0417 -1.0311 H 0 0 0 0 0 0 0.0107 2.7467 -1.1943 H 0 0 0 0 0 0 -1.5012 2.1526 -1.8700 H 0 0 0 0 0 0 -2.5859 0.1895 -1.0973 H 0 0 0 0 0 0 -4.5030 -1.0507 -0.3085 H 0 0 0 0 0 0 -2.7689 2.7680 2.3495 H 0 0 0 0 0 0 -2.7401 3.1313 4.9645 H 0 0 0 0 0 0 -1.1446 4.8073 4.0588 H 0 0 0 0 0 0 -1.7603 7.2073 3.9370 H 0 0 0 0 0 0 -3.9943 7.9900 4.7341 H 0 0 0 0 0 0 -6.3351 7.0728 5.9197 H 0 0 0 0 0 0 -3.6949 0.1023 7.2963 H 0 0 0 0 0 0 -2.9169 1.5280 6.6909 H 0 0 0 0 0 0 -3.8886 1.3039 9.5953 H 0 0 0 0 0 0 -2.3587 0.6665 9.0626 H 0 0 0 0 0 0 -0.9658 2.0698 10.2406 H 0 0 0 0 0 0 -0.9152 3.7843 9.9142 H 0 0 0 0 0 0 -7.2437 -2.0732 1.8517 H 0 0 0 0 0 0 -6.7362 -1.3772 0.3180 H 0 0 0 0 0 0 -5.6403 -2.4435 1.2301 H 0 0 0 0 0 0 -5.1209 3.2343 7.2205 N 0 3 0 0 0 0 -4.2532 3.6259 7.6047 H 0 0 0 0 0 0 -5.8807 3.5107 7.8336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 57 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02130616 > 12_R_10_14_17_13 > 14_R_57_12_30_15 > 16_R_57_28_21_17 > 17_S_19_16_12_18 > -38.1582 > 5.56398e-05 > 1 > 12_R_10_14_17_13 > 14_R_57_12_30_15 > 16_R_57_28_21_17 > 17_S_19_16_12_18 $$$$ ZINC02130850 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 6.6007 1.2248 1.3753 C 0 0 0 0 0 0 5.6377 1.5455 0.3798 O 0 0 0 0 0 0 4.8721 2.6744 0.5681 C 0 0 0 0 0 0 4.1239 3.1341 -0.5332 C 0 0 0 0 0 0 3.2688 4.2455 -0.4095 C 0 0 0 0 0 0 3.1335 4.8999 0.8319 C 0 0 0 0 0 0 3.9093 4.4735 1.9279 C 0 0 0 0 0 0 4.7776 3.3729 1.7964 C 0 0 0 0 0 0 2.0848 5.9878 1.0152 C 0 0 0 0 0 0 0.7923 5.3963 1.3792 N 0 0 0 0 0 0 -0.0110 4.8047 0.4891 C 0 0 0 0 0 0 0.0406 4.9170 -0.7308 O 0 0 0 0 0 0 -0.9705 3.8270 1.1660 C 0 0 1 0 0 0 -1.9987 4.0400 0.8676 H 0 0 0 0 0 0 -0.6193 2.3140 0.9846 C 0 0 1 0 0 0 -1.3598 1.8593 0.3239 H 0 0 0 0 0 0 -0.6549 2.7599 3.3601 C 0 0 1 0 0 0 -0.7567 4.1380 2.6498 C 0 0 1 0 0 0 -1.5792 4.7425 3.0389 H 0 0 0 0 0 0 0.4732 5.0380 2.6275 C 0 0 0 0 0 0 1.0747 5.3536 3.6487 O 0 0 0 0 0 0 0.4573 2.4831 4.3628 C 0 0 0 0 0 0 1.8480 2.3894 4.1524 C 0 0 0 0 0 0 2.6727 2.0712 5.2546 C 0 0 0 0 0 0 2.1144 1.8621 6.5382 C 0 0 0 0 0 0 0.7195 1.9491 6.7405 C 0 0 0 0 0 0 -0.0792 2.2534 5.6262 C 0 0 0 0 0 0 -1.4688 2.3277 5.5543 N 0 0 0 0 0 0 -1.8520 2.5410 4.2943 C 0 0 0 0 0 0 -2.9923 2.4429 3.8565 O 0 0 0 0 0 0 4.3718 1.9107 5.0249 Cl 0 0 0 0 0 0 0.7924 1.9944 0.3948 C 0 0 0 0 0 0 1.1844 0.5112 0.2149 C 0 0 0 0 0 0 1.7247 -0.1122 1.4998 C 0 0 0 0 0 0 0.9828 -0.2047 2.4741 O 0 0 0 0 0 0 2.9963 -0.4781 1.5484 N 0 0 0 0 0 0 7.2730 2.0626 1.5672 H 0 0 0 0 0 0 6.1240 0.9245 2.3092 H 0 0 0 0 0 0 7.2092 0.3879 1.0325 H 0 0 0 0 0 0 4.2049 2.6249 -1.4830 H 0 0 0 0 0 0 2.6901 4.5693 -1.2640 H 0 0 0 0 0 0 3.8252 4.9731 2.8837 H 0 0 0 0 0 0 5.3490 3.0718 2.6611 H 0 0 0 0 0 0 1.9922 6.5671 0.0940 H 0 0 0 0 0 0 2.4140 6.6950 1.7794 H 0 0 0 0 0 0 2.2933 2.5437 3.1817 H 0 0 0 0 0 0 2.7635 1.6211 7.3685 H 0 0 0 0 0 0 0.2935 1.7713 7.7186 H 0 0 0 0 0 0 -2.0842 2.1328 6.3339 H 0 0 0 0 0 0 1.5708 2.4844 0.9804 H 0 0 0 0 0 0 0.8603 2.4350 -0.6016 H 0 0 0 0 0 0 0.3423 -0.0763 -0.1539 H 0 0 0 0 0 0 1.9550 0.4404 -0.5556 H 0 0 0 0 0 0 3.6141 -0.3422 0.7578 H 0 0 0 0 0 0 3.3589 -0.8981 2.3927 H 0 0 0 0 0 0 -0.7883 1.7231 2.3299 N 0 3 0 0 0 0 -0.1467 0.9409 2.5032 H 0 0 0 0 0 0 -1.7388 1.3838 2.4396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 56 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02130850 > 13_R_11_15_18_14 > 15_R_56_13_32_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > -65.9387 > 0.000110639 > 1 > 13_R_11_15_18_14 > 15_R_56_13_32_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 $$$$ ZINC02131327 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 3.5119 10.3343 2.3936 C 0 0 0 0 0 0 3.0301 10.1777 0.9612 C 0 0 0 0 0 0 2.9706 8.8789 0.3946 C 0 0 0 0 0 0 2.5257 8.6803 -0.9294 C 0 0 0 0 0 0 2.1328 9.8123 -1.6690 C 0 0 0 0 0 0 2.2008 11.0875 -1.1171 C 0 0 0 0 0 0 2.6428 11.3118 0.2001 C 0 0 0 0 0 0 2.7018 12.7133 0.7871 C 0 0 0 0 0 0 1.7963 12.0211 -2.0770 N 0 0 0 0 0 0 1.5047 11.4127 -3.2283 C 0 0 0 0 0 0 1.3197 11.9441 -4.3168 O 0 0 0 0 0 0 1.6219 9.8941 -3.0962 C 0 0 2 0 0 0 0.3137 9.1548 -3.4889 C 0 0 1 0 0 0 -0.3862 9.8022 -4.0214 H 0 0 0 0 0 0 0.7552 7.9950 -4.3888 C 0 0 1 0 0 0 0.2562 8.0357 -5.3587 H 0 0 0 0 0 0 2.2927 8.0960 -4.5039 C 0 0 1 0 0 0 2.7513 7.4332 -3.7650 H 0 0 0 0 0 0 2.8780 7.7070 -5.8871 C 0 0 0 0 0 0 4.4043 7.8398 -5.9426 C 0 0 0 0 0 0 4.9666 8.6312 -5.1923 O 0 0 0 0 0 0 5.0809 7.0952 -6.8047 N 0 0 0 0 0 0 0.2848 6.7732 -3.6029 C 0 0 0 0 0 0 0.5829 5.6344 -3.9427 O 0 0 0 0 0 0 -0.3975 7.1283 -2.5098 N 0 0 0 0 0 0 -0.4289 8.4561 -2.3596 C 0 0 0 0 0 0 -0.9488 9.0765 -1.4395 O 0 0 0 0 0 0 -0.9678 6.1812 -1.5468 C 0 0 0 0 0 0 0.0130 5.8712 -0.4027 C 0 0 0 0 0 0 -0.5757 4.8916 0.5904 C 0 0 0 0 0 0 -1.2571 5.3620 1.7282 C 0 0 0 0 0 0 -1.8068 4.4502 2.6472 C 0 0 0 0 0 0 -1.6843 3.0536 2.4396 C 0 0 0 0 0 0 -1.0034 2.5777 1.2949 C 0 0 0 0 0 0 -0.4519 3.5046 0.3750 C 0 0 0 0 0 0 -0.9174 1.2091 1.1429 O 0 0 0 0 0 0 -0.2664 0.6905 -0.0061 C 0 0 0 0 0 0 -2.1990 2.1061 3.3000 O 0 0 0 0 0 0 -2.8969 2.5451 4.4554 C 0 0 0 0 0 0 2.7219 10.7498 3.0201 H 0 0 0 0 0 0 3.8073 9.3774 2.8253 H 0 0 0 0 0 0 4.3752 10.9987 2.4407 H 0 0 0 0 0 0 3.2662 8.0223 0.9862 H 0 0 0 0 0 0 2.4853 7.6794 -1.3341 H 0 0 0 0 0 0 2.1104 12.7668 1.7018 H 0 0 0 0 0 0 3.7307 12.9802 1.0303 H 0 0 0 0 0 0 2.3142 13.4679 0.1040 H 0 0 0 0 0 0 1.8082 13.0207 -1.9241 H 0 0 0 0 0 0 2.6031 6.6756 -6.1179 H 0 0 0 0 0 0 2.4508 8.3262 -6.6777 H 0 0 0 0 0 0 4.6259 6.4395 -7.4239 H 0 0 0 0 0 0 6.0877 7.1898 -6.8348 H 0 0 0 0 0 0 -1.2490 5.2556 -2.0539 H 0 0 0 0 0 0 -1.8959 6.5855 -1.1366 H 0 0 0 0 0 0 0.2838 6.7861 0.1272 H 0 0 0 0 0 0 0.9408 5.4537 -0.7966 H 0 0 0 0 0 0 -1.3656 6.4228 1.9035 H 0 0 0 0 0 0 -2.3217 4.8481 3.5076 H 0 0 0 0 0 0 0.0695 3.1676 -0.5070 H 0 0 0 0 0 0 -0.2993 -0.3985 0.0250 H 0 0 0 0 0 0 0.7827 0.9872 -0.0379 H 0 0 0 0 0 0 -0.7630 1.0086 -0.9237 H 0 0 0 0 0 0 -2.2530 3.1321 5.1115 H 0 0 0 0 0 0 -3.7778 3.1314 4.1907 H 0 0 0 0 0 0 -3.2373 1.6769 5.0197 H 0 0 0 0 0 0 2.6302 9.4706 -4.0701 N 0 3 0 0 0 0 3.5812 9.5445 -3.7238 H 0 0 0 0 0 0 2.5358 10.1264 -4.8384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 66 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 66 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC02131327 > 12_S_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_66_15_19_18 > -42.1515 > 5.46294e-05 > 1 > 12_S_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_66_15_19_18 $$$$ ZINC02131328 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.3658 0.7790 -0.2490 C 0 0 0 0 0 0 -0.8871 1.3321 1.0667 C 0 0 0 0 0 0 -2.2432 1.7396 1.1525 C 0 0 0 0 0 0 -2.7738 2.2640 2.3508 C 0 0 0 0 0 0 -1.9145 2.3655 3.4598 C 0 0 0 0 0 0 -0.5828 1.9718 3.3757 C 0 0 0 0 0 0 -0.0299 1.4477 2.1924 C 0 0 0 0 0 0 1.4295 1.0264 2.1198 C 0 0 0 0 0 0 0.0335 2.1830 4.6120 N 0 0 0 0 0 0 -0.8407 2.6689 5.4944 C 0 0 0 0 0 0 -0.6657 2.7992 6.6999 O 0 0 0 0 0 0 -2.2231 2.8856 4.8446 C 0 0 1 0 0 0 -2.8333 4.3160 4.8839 C 0 0 1 0 0 0 -3.2023 4.6257 3.9054 H 0 0 0 0 0 0 -3.9826 4.2547 5.8951 C 0 0 1 0 0 0 -4.9365 4.4927 5.4216 H 0 0 0 0 0 0 -3.9574 2.8353 6.5011 C 0 0 1 0 0 0 -3.3864 2.8560 7.4343 H 0 0 0 0 0 0 -5.3560 2.2510 6.8372 C 0 0 0 0 0 0 -5.2977 0.8163 7.3722 C 0 0 0 0 0 0 -4.4447 0.0497 6.9380 O 0 0 0 0 0 0 -6.1727 0.4376 8.2923 N 0 0 0 0 0 0 -3.6091 5.3384 6.9034 C 0 0 0 0 0 0 -4.2953 5.5574 7.8948 O 0 0 0 0 0 0 -2.4680 5.9455 6.5661 N 0 0 0 0 0 0 -1.9507 5.4305 5.4467 C 0 0 0 0 0 0 -0.9104 5.7739 4.8960 O 0 0 0 0 0 0 -1.8395 7.0159 7.3467 C 0 0 0 0 0 0 -2.2913 8.4083 6.8757 C 0 0 0 0 0 0 -1.6242 9.5087 7.6749 C 0 0 0 0 0 0 -2.2512 10.0315 8.8210 C 0 0 0 0 0 0 -1.6240 11.0461 9.5663 C 0 0 0 0 0 0 -0.3586 11.5514 9.1762 C 0 0 0 0 0 0 0.2750 11.0269 8.0256 C 0 0 0 0 0 0 -0.3656 10.0048 7.2809 C 0 0 0 0 0 0 1.5064 11.5540 7.6948 O 0 0 0 0 0 0 2.1573 11.0813 6.5259 C 0 0 0 0 0 0 0.3116 12.5430 9.8622 O 0 0 0 0 0 0 -0.3041 13.1116 11.0077 C 0 0 0 0 0 0 0.0296 -0.2283 -0.1148 H 0 0 0 0 0 0 0.4299 1.4122 -0.6427 H 0 0 0 0 0 0 -1.1515 0.7278 -1.0035 H 0 0 0 0 0 0 -2.8833 1.6550 0.2841 H 0 0 0 0 0 0 -3.8067 2.5799 2.3886 H 0 0 0 0 0 0 1.9441 1.5752 1.3304 H 0 0 0 0 0 0 1.9643 1.2140 3.0500 H 0 0 0 0 0 0 1.5073 -0.0390 1.9009 H 0 0 0 0 0 0 0.9994 1.9543 4.8052 H 0 0 0 0 0 0 -5.8457 2.8910 7.5744 H 0 0 0 0 0 0 -5.9976 2.2537 5.9547 H 0 0 0 0 0 0 -6.8758 1.0642 8.6576 H 0 0 0 0 0 0 -6.1261 -0.5119 8.6381 H 0 0 0 0 0 0 -2.0720 6.8938 8.4068 H 0 0 0 0 0 0 -0.7525 6.9380 7.2751 H 0 0 0 0 0 0 -2.0558 8.5506 5.8197 H 0 0 0 0 0 0 -3.3738 8.5102 6.9676 H 0 0 0 0 0 0 -3.2143 9.6578 9.1378 H 0 0 0 0 0 0 -2.1353 11.4218 10.4387 H 0 0 0 0 0 0 0.0974 9.5844 6.4020 H 0 0 0 0 0 0 2.3849 10.0172 6.5992 H 0 0 0 0 0 0 1.5577 11.2649 5.6334 H 0 0 0 0 0 0 3.1014 11.6118 6.4027 H 0 0 0 0 0 0 0.3477 13.8820 11.4196 H 0 0 0 0 0 0 -1.2545 13.5845 10.7567 H 0 0 0 0 0 0 -0.4639 12.3650 11.7866 H 0 0 0 0 0 0 -3.1526 2.0085 5.5695 N 0 3 0 0 0 0 -2.6374 1.3043 6.0895 H 0 0 0 0 0 0 -3.7433 1.5278 4.9078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 66 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 66 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC02131328 > 12_R_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_66_15_19_18 > -43.8419 > 6.70975e-05 > 1 > 12_R_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_66_15_19_18 $$$$ ZINC02131329 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -6.9623 -2.2343 -4.0282 C 0 0 0 0 0 0 -5.7382 -1.4036 -3.6817 C 0 0 0 0 0 0 -4.6612 -2.0196 -2.9954 C 0 0 0 0 0 0 -3.5010 -1.2923 -2.6553 C 0 0 0 0 0 0 -3.4352 0.0643 -3.0311 C 0 0 0 0 0 0 -4.5003 0.6699 -3.6901 C 0 0 0 0 0 0 -5.6694 -0.0319 -4.0386 C 0 0 0 0 0 0 -6.8161 0.6520 -4.7667 C 0 0 0 0 0 0 -4.2045 2.0199 -3.8829 N 0 0 0 0 0 0 -3.0179 2.3201 -3.3540 C 0 0 0 0 0 0 -2.5428 3.4424 -3.2333 O 0 0 0 0 0 0 -2.3319 1.0770 -2.7664 C 0 0 2 0 0 0 -0.9099 0.8735 -3.3818 C 0 0 1 0 0 0 -0.6981 1.5683 -4.1973 H 0 0 0 0 0 0 0.0741 1.0523 -2.2172 C 0 0 1 0 0 0 0.9163 1.6911 -2.4901 H 0 0 0 0 0 0 -0.7532 1.6792 -1.0696 C 0 0 2 0 0 0 -0.7064 2.7590 -1.2329 H 0 0 0 0 0 0 -0.2952 1.4468 0.3993 C 0 0 0 0 0 0 -1.1587 2.1990 1.4174 C 0 0 0 0 0 0 -2.3293 2.4460 1.1455 O 0 0 0 0 0 0 -0.6194 2.5582 2.5732 N 0 0 0 0 0 0 0.6036 -0.3695 -2.0217 C 0 0 0 0 0 0 1.2808 -0.6918 -1.0530 O 0 0 0 0 0 0 0.2045 -1.1738 -3.0098 N 0 0 0 0 0 0 -0.6100 -0.5405 -3.8578 C 0 0 0 0 0 0 -1.0996 -1.0072 -4.8792 O 0 0 0 0 0 0 0.5872 -2.5838 -3.1381 C 0 0 0 0 0 0 1.8407 -2.7613 -4.0109 C 0 0 0 0 0 0 2.2081 -4.2236 -4.1561 C 0 0 0 0 0 0 3.1322 -4.8136 -3.2740 C 0 0 0 0 0 0 3.4584 -6.1757 -3.4033 C 0 0 0 0 0 0 2.8629 -6.9678 -4.4166 C 0 0 0 0 0 0 1.9342 -6.3774 -5.3050 C 0 0 0 0 0 0 1.6125 -5.0038 -5.1669 C 0 0 0 0 0 0 1.3837 -7.1960 -6.2695 O 0 0 0 0 0 0 0.5179 -6.6216 -7.2360 C 0 0 0 0 0 0 3.1351 -8.3082 -4.5959 O 0 0 0 0 0 0 4.1010 -8.9235 -3.7575 C 0 0 0 0 0 0 -7.8632 -1.7928 -3.6012 H 0 0 0 0 0 0 -7.0880 -2.2978 -5.1095 H 0 0 0 0 0 0 -6.8792 -3.2518 -3.6448 H 0 0 0 0 0 0 -4.7234 -3.0672 -2.7316 H 0 0 0 0 0 0 -2.6943 -1.7928 -2.1386 H 0 0 0 0 0 0 -7.7085 0.6666 -4.1403 H 0 0 0 0 0 0 -6.5826 1.6804 -5.0393 H 0 0 0 0 0 0 -7.0544 0.1175 -5.6869 H 0 0 0 0 0 0 -4.8398 2.6768 -4.3159 H 0 0 0 0 0 0 -0.3314 0.3890 0.6639 H 0 0 0 0 0 0 0.7452 1.7585 0.5112 H 0 0 0 0 0 0 0.3405 2.3469 2.8064 H 0 0 0 0 0 0 -1.1965 3.0526 3.2408 H 0 0 0 0 0 0 0.7642 -3.0193 -2.1524 H 0 0 0 0 0 0 -0.2399 -3.1539 -3.5668 H 0 0 0 0 0 0 1.6794 -2.3409 -5.0051 H 0 0 0 0 0 0 2.6869 -2.2226 -3.5812 H 0 0 0 0 0 0 3.5955 -4.2287 -2.4924 H 0 0 0 0 0 0 4.1705 -6.5932 -2.7088 H 0 0 0 0 0 0 0.9037 -4.5303 -5.8281 H 0 0 0 0 0 0 -0.3850 -6.2209 -6.7738 H 0 0 0 0 0 0 1.0174 -5.8342 -7.8021 H 0 0 0 0 0 0 0.2110 -7.3915 -7.9440 H 0 0 0 0 0 0 4.2127 -9.9684 -4.0466 H 0 0 0 0 0 0 5.0777 -8.4482 -3.8579 H 0 0 0 0 0 0 3.7922 -8.9028 -2.7116 H 0 0 0 0 0 0 -2.1649 1.3119 -1.3245 N 0 3 0 0 0 0 -2.4319 0.4833 -0.8149 H 0 0 0 0 0 0 -2.7670 2.0718 -1.0179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 66 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 66 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC02131329 > 12_S_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_66_15_19_18 > -38.8294 > 0.000101648 > 1 > 12_S_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_66_15_19_18 $$$$ ZINC02131330 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 4.2582 8.7255 1.1117 C 0 0 0 0 0 0 3.5365 7.3890 1.1519 C 0 0 0 0 0 0 4.1201 6.2726 0.4994 C 0 0 0 0 0 0 3.4883 5.0105 0.5055 C 0 0 0 0 0 0 2.2622 4.8948 1.1842 C 0 0 0 0 0 0 1.6853 5.9892 1.8209 C 0 0 0 0 0 0 2.2944 7.2579 1.8270 C 0 0 0 0 0 0 1.6475 8.4428 2.5272 C 0 0 0 0 0 0 0.4838 5.5907 2.4153 N 0 0 0 0 0 0 0.2826 4.2856 2.2279 C 0 0 0 0 0 0 -0.5160 3.5695 2.8231 O 0 0 0 0 0 0 1.3830 3.6763 1.3403 C 0 0 1 0 0 0 0.9738 2.9922 -0.0061 C 0 0 1 0 0 0 1.4257 3.4803 -0.8706 H 0 0 0 0 0 0 1.4222 1.5297 0.1187 C 0 0 1 0 0 0 1.9209 1.1773 -0.7861 H 0 0 0 0 0 0 2.3818 1.5036 1.3313 C 0 0 2 0 0 0 3.3647 1.7713 0.9368 H 0 0 0 0 0 0 2.5717 0.1711 2.1105 C 0 0 0 0 0 0 3.6263 0.2821 3.2168 C 0 0 0 0 0 0 3.9084 1.3873 3.6703 O 0 0 0 0 0 0 4.2027 -0.8243 3.6630 N 0 0 0 0 0 0 0.0876 0.7897 0.2365 C 0 0 0 0 0 0 0.0168 -0.3858 0.5752 O 0 0 0 0 0 0 -0.9380 1.5979 -0.0422 N 0 0 0 0 0 0 -0.5324 2.8566 -0.2290 C 0 0 0 0 0 0 -1.2400 3.8219 -0.4936 O 0 0 0 0 0 0 -2.3421 1.1767 -0.0587 C 0 0 0 0 0 0 -3.0051 1.3501 1.3190 C 0 0 0 0 0 0 -4.4526 0.9049 1.3016 C 0 0 0 0 0 0 -5.4766 1.8375 1.0528 C 0 0 0 0 0 0 -6.8195 1.4201 1.0309 C 0 0 0 0 0 0 -7.1572 0.0622 1.2556 C 0 0 0 0 0 0 -6.1301 -0.8783 1.5024 C 0 0 0 0 0 0 -4.7797 -0.4475 1.5236 C 0 0 0 0 0 0 -6.5171 -2.1860 1.7111 O 0 0 0 0 0 0 -5.5160 -3.1637 1.9454 C 0 0 0 0 0 0 -8.4521 -0.4136 1.2474 O 0 0 0 0 0 0 -9.5102 0.5001 1.0024 C 0 0 0 0 0 0 3.6595 9.4687 0.5841 H 0 0 0 0 0 0 4.4511 9.0910 2.1208 H 0 0 0 0 0 0 5.2178 8.6490 0.5994 H 0 0 0 0 0 0 5.0638 6.3875 -0.0175 H 0 0 0 0 0 0 3.9457 4.1751 -0.0052 H 0 0 0 0 0 0 1.5171 9.2714 1.8304 H 0 0 0 0 0 0 0.6661 8.2016 2.9335 H 0 0 0 0 0 0 2.2745 8.7856 3.3509 H 0 0 0 0 0 0 -0.0873 6.1995 2.9865 H 0 0 0 0 0 0 1.6400 -0.1519 2.5777 H 0 0 0 0 0 0 2.8634 -0.6207 1.4178 H 0 0 0 0 0 0 3.9630 -1.7369 3.3016 H 0 0 0 0 0 0 4.8947 -0.7457 4.3964 H 0 0 0 0 0 0 -2.8931 1.7504 -0.8071 H 0 0 0 0 0 0 -2.4150 0.1340 -0.3753 H 0 0 0 0 0 0 -2.4716 0.7744 2.0767 H 0 0 0 0 0 0 -2.9605 2.3932 1.6371 H 0 0 0 0 0 0 -5.2406 2.8769 0.8752 H 0 0 0 0 0 0 -7.5768 2.1637 0.8374 H 0 0 0 0 0 0 -3.9774 -1.1448 1.7066 H 0 0 0 0 0 0 -5.9901 -4.1357 2.0813 H 0 0 0 0 0 0 -4.8331 -3.2460 1.0989 H 0 0 0 0 0 0 -4.9490 -2.9446 2.8510 H 0 0 0 0 0 0 -9.5487 1.2796 1.7643 H 0 0 0 0 0 0 -9.4209 0.9590 0.0168 H 0 0 0 0 0 0 -10.4594 -0.0348 1.0310 H 0 0 0 0 0 0 1.9837 2.6395 2.1886 N 0 3 0 0 0 0 1.2436 2.3737 2.8316 H 0 0 0 0 0 0 2.7617 2.9819 2.7440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 66 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 66 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC02131330 > 12_R_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_66_15_19_18 > -46.1639 > 5.39651e-05 > 1 > 12_R_66_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_S_66_15_19_18 $$$$ ZINC02131954 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.8153 10.8838 -3.0433 C 0 0 0 0 0 0 -0.5936 10.0804 -2.6267 C 0 0 0 0 0 0 0.4183 10.6351 -2.1985 O 0 0 0 0 0 0 -0.7741 8.7509 -2.7880 O 0 0 0 0 0 0 0.2198 7.8593 -2.4604 C 0 0 0 0 0 0 0.7611 7.7858 -1.1576 C 0 0 0 0 0 0 1.7675 6.8497 -0.8542 C 0 0 0 0 0 0 2.2453 5.9599 -1.8467 C 0 0 0 0 0 0 1.6864 6.0260 -3.1459 C 0 0 0 0 0 0 0.6808 6.9646 -3.4455 C 0 0 0 0 0 0 3.2698 5.0082 -1.5424 N 0 0 0 0 0 0 4.4057 5.2891 -0.8826 C 0 0 0 0 0 0 4.7360 6.3747 -0.4167 O 0 0 0 0 0 0 5.3075 4.0553 -0.7513 C 0 0 1 0 0 0 6.1688 4.2108 -1.4037 H 0 0 0 0 0 0 5.7717 3.5974 0.6671 C 0 0 1 0 0 0 6.8446 3.4050 0.6068 H 0 0 0 0 0 0 4.0935 2.0310 -0.0888 C 0 0 1 0 0 0 4.4062 2.9487 -1.2980 C 0 0 1 0 0 0 4.9037 2.4168 -2.1116 H 0 0 0 0 0 0 3.2062 3.7034 -1.8461 C 0 0 0 0 0 0 2.3164 3.1189 -2.4567 O 0 0 0 0 0 0 2.6998 2.0260 0.5209 C 0 0 0 0 0 0 1.9854 3.0780 1.1305 C 0 0 0 0 0 0 0.6894 2.8016 1.6201 C 0 0 0 0 0 0 0.1335 1.5039 1.5076 C 0 0 0 0 0 0 0.8634 0.4547 0.9068 C 0 0 0 0 0 0 2.1477 0.7523 0.4245 C 0 0 0 0 0 0 3.0697 -0.1062 -0.1778 N 0 0 0 0 0 0 4.2063 0.5441 -0.4369 C 0 0 0 0 0 0 5.2759 0.0443 -0.7652 O 0 0 0 0 0 0 5.5649 4.5894 1.8503 C 0 0 0 0 0 0 6.1524 4.1729 3.2222 C 0 0 0 0 0 0 5.2530 3.2317 4.0289 C 0 0 0 0 0 0 4.6007 2.3660 3.4513 O 0 0 0 0 0 0 5.2021 3.3751 5.3442 N 0 0 0 0 0 0 -2.6840 10.5806 -2.4598 H 0 0 0 0 0 0 -1.6414 11.9475 -2.8812 H 0 0 0 0 0 0 -2.0291 10.7240 -4.0997 H 0 0 0 0 0 0 0.4123 8.4621 -0.3904 H 0 0 0 0 0 0 2.1679 6.8364 0.1489 H 0 0 0 0 0 0 2.0185 5.3602 -3.9299 H 0 0 0 0 0 0 0.2621 7.0028 -4.4408 H 0 0 0 0 0 0 2.3881 4.0760 1.2223 H 0 0 0 0 0 0 0.1087 3.5885 2.0829 H 0 0 0 0 0 0 -0.8617 1.3140 1.8860 H 0 0 0 0 0 0 0.4383 -0.5366 0.8267 H 0 0 0 0 0 0 2.9116 -1.0969 -0.3091 H 0 0 0 0 0 0 6.0507 5.5318 1.5899 H 0 0 0 0 0 0 4.5092 4.8375 1.9744 H 0 0 0 0 0 0 7.1387 3.7220 3.1039 H 0 0 0 0 0 0 6.3081 5.0773 3.8138 H 0 0 0 0 0 0 5.7370 4.0888 5.8187 H 0 0 0 0 0 0 4.6071 2.7595 5.8816 H 0 0 0 0 0 0 5.1327 2.2851 0.9082 N 0 3 0 0 0 0 4.7631 2.2022 1.8626 H 0 0 0 0 0 0 5.8028 1.5354 0.7717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 55 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02131954 > 14_R_12_16_19_15 > 16_R_55_14_32_17 > 18_R_55_30_23_19 > 19_S_21_18_14_20 > -27.9949 > 6.76791e-05 > 1 > 14_R_12_16_19_15 > 16_R_55_14_32_17 > 18_R_55_30_23_19 > 19_S_21_18_14_20 $$$$ ZINC02132098 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.0716 5.3788 0.4363 C 0 0 0 0 0 0 0.1937 3.8753 0.5923 C 0 0 0 0 0 0 -0.8591 3.1110 1.1477 C 0 0 0 0 0 0 -0.7276 1.7109 1.3088 C 0 0 0 0 0 0 0.4504 1.0475 0.9039 C 0 0 0 0 0 0 1.4878 1.8102 0.3341 C 0 0 0 0 0 0 1.3570 3.1888 0.2027 C 0 0 0 0 0 0 2.5446 3.7120 -0.3058 N 0 0 0 0 0 0 3.4469 2.7410 -0.4577 C 0 0 0 0 0 0 4.6468 2.8873 -0.6597 O 0 0 0 0 0 0 2.8577 1.3586 -0.1484 C 0 0 2 0 0 0 2.9901 0.4154 -1.3768 C 0 0 1 0 0 0 3.3443 0.9435 -2.2650 H 0 0 0 0 0 0 3.9848 -0.6712 -0.9604 C 0 0 1 0 0 0 4.9482 -0.5280 -1.4532 H 0 0 0 0 0 0 4.1107 -0.5708 0.5959 C 0 0 2 0 0 0 5.1607 -0.6844 0.8718 H 0 0 0 0 0 0 3.2942 -1.6172 1.4227 C 0 0 0 0 0 0 3.3415 -1.5330 2.9636 C 0 0 0 0 0 0 2.3656 -0.4977 3.5159 C 0 0 0 0 0 0 2.5725 0.6912 3.2890 O 0 0 0 0 0 0 1.2819 -0.9138 4.1539 N 0 0 0 0 0 0 3.3091 -1.9413 -1.4762 C 0 0 0 0 0 0 3.8631 -3.0340 -1.4235 O 0 0 0 0 0 0 2.0540 -1.7021 -1.8721 N 0 0 0 0 0 0 1.7726 -0.3962 -1.8075 C 0 0 0 0 0 0 0.6842 0.1210 -2.0340 O 0 0 0 0 0 0 1.0255 -2.7495 -1.9284 C 0 0 0 0 0 0 0.6085 -3.1554 -0.5211 C 0 0 0 0 0 0 1.2740 -4.2063 0.1428 C 0 0 0 0 0 0 1.0228 -4.4594 1.5053 C 0 0 0 0 0 0 0.0971 -3.6625 2.2219 C 0 0 0 0 0 0 -0.6061 -2.6533 1.5354 C 0 0 0 0 0 0 -0.3618 -2.4040 0.1714 C 0 0 0 0 0 0 -0.1378 -3.7848 3.5729 O 0 0 0 0 0 0 0.2484 -5.0010 4.2001 C 0 0 0 0 0 0 -2.0033 0.8016 2.0238 Cl 0 0 0 0 0 0 0.2381 5.6713 -0.6010 H 0 0 0 0 0 0 -0.9207 5.7275 0.7254 H 0 0 0 0 0 0 0.8028 5.8902 1.0631 H 0 0 0 0 0 0 -1.7729 3.5931 1.4662 H 0 0 0 0 0 0 0.5356 -0.0179 1.0422 H 0 0 0 0 0 0 2.7159 4.7022 -0.4217 H 0 0 0 0 0 0 2.2479 -1.6063 1.1196 H 0 0 0 0 0 0 3.6562 -2.6162 1.1721 H 0 0 0 0 0 0 3.0855 -2.5086 3.3820 H 0 0 0 0 0 0 4.3509 -1.3143 3.3153 H 0 0 0 0 0 0 1.0735 -1.9005 4.2604 H 0 0 0 0 0 0 0.6325 -0.2345 4.5256 H 0 0 0 0 0 0 0.1511 -2.4117 -2.4889 H 0 0 0 0 0 0 1.4071 -3.6199 -2.4663 H 0 0 0 0 0 0 2.0171 -4.7950 -0.3783 H 0 0 0 0 0 0 1.5767 -5.2522 1.9854 H 0 0 0 0 0 0 -1.3341 -2.0562 2.0662 H 0 0 0 0 0 0 -0.8959 -1.6070 -0.3285 H 0 0 0 0 0 0 1.3333 -5.0848 4.2727 H 0 0 0 0 0 0 -0.1518 -5.0273 5.2138 H 0 0 0 0 0 0 -0.1450 -5.8694 3.6691 H 0 0 0 0 0 0 3.7057 0.8153 0.9194 N 0 3 0 0 0 0 3.2504 0.8952 1.8357 H 0 0 0 0 0 0 4.5209 1.4204 0.9187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02132098 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 > -69.1402 > 6.14797e-05 > 1 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 $$$$ ZINC02134297 3D Structure written by MMmdl. 76 80 0 0 1 0 999 V2000 3.2558 2.5461 4.3295 C 0 0 0 0 0 0 4.3566 1.7664 3.5364 C 0 0 1 0 0 0 3.8953 0.2840 3.3398 C 0 0 0 0 0 0 3.2949 -0.0389 1.9385 C 0 0 2 0 0 0 4.1010 -0.2431 1.2312 H 0 0 0 0 0 0 2.4468 1.1532 1.3872 C 0 0 1 0 0 0 1.7570 1.3994 2.1914 H 0 0 0 0 0 0 3.4077 2.3693 1.1597 C 0 0 2 0 0 0 3.9111 2.2160 0.2063 H 0 0 0 0 0 0 4.5944 2.4059 2.1599 C 0 0 1 0 0 0 5.3390 1.7801 1.6655 H 0 0 0 0 0 0 5.3422 3.7131 2.4416 C 0 0 0 0 0 0 6.1587 3.4228 3.7188 C 0 0 0 0 0 0 5.7563 2.0043 4.2223 C 0 0 2 0 0 0 6.8639 0.9694 3.8547 C 0 0 0 0 0 0 7.4193 0.9870 2.7534 O 0 0 0 0 0 0 7.2489 -0.0751 4.9100 C 0 0 0 0 0 0 7.9911 -1.1311 4.3136 O 0 0 0 0 0 0 8.4060 -2.1374 5.0783 C 0 0 0 0 0 0 8.1989 -2.2455 6.2872 O 0 0 0 0 0 0 9.1832 -3.1833 4.2869 C 0 0 0 0 0 0 9.6810 -4.3515 5.1582 C 0 0 0 0 0 0 10.4882 -5.3633 4.3516 C 0 0 0 0 0 0 10.3308 -5.4681 3.1374 O 0 0 0 0 0 0 11.3583 -6.1154 5.0284 N 0 0 0 0 0 0 12.2083 -7.1257 4.4209 C 0 0 0 0 0 0 13.0797 -7.7998 5.4333 C 0 0 0 0 0 0 14.0206 -8.7879 5.3441 C 0 0 0 0 0 0 14.5097 -9.0012 6.6630 C 0 0 0 0 0 0 13.8313 -8.1268 7.4633 C 0 0 0 0 0 0 12.9555 -7.3866 6.7302 O 0 0 0 0 0 0 5.6010 2.0438 5.6313 O 0 0 0 0 0 0 2.6152 3.6713 0.9699 C 0 0 0 0 0 0 1.6784 3.5310 -0.2378 C 0 0 0 0 0 0 0.7771 2.3115 -0.1015 C 0 0 0 0 0 0 -0.5631 2.4697 -0.1209 C 0 0 0 0 0 0 -1.4840 1.3506 0.0986 C 0 0 0 0 0 0 -2.7017 1.5085 0.0579 O 0 0 0 0 0 0 -0.8949 0.0404 0.3719 C 0 0 0 0 0 0 0.4388 -0.1238 0.3947 C 0 0 0 0 0 0 1.4948 0.9606 0.1449 C 0 0 2 0 0 0 2.2612 0.5282 -1.1257 C 0 0 0 0 0 0 2.5808 -1.2436 2.1164 O 0 0 0 0 0 0 2.3026 2.5946 3.8130 H 0 0 0 0 0 0 3.0456 2.0761 5.2910 H 0 0 0 0 0 0 3.5355 3.5798 4.5309 H 0 0 0 0 0 0 4.6942 -0.4301 3.5255 H 0 0 0 0 0 0 3.1557 0.0546 4.1090 H 0 0 0 0 0 0 5.9785 4.0020 1.6041 H 0 0 0 0 0 0 4.6526 4.5354 2.6317 H 0 0 0 0 0 0 7.2282 3.4999 3.5135 H 0 0 0 0 0 0 5.9477 4.1891 4.4655 H 0 0 0 0 0 0 7.8402 0.4083 5.6886 H 0 0 0 0 0 0 6.3449 -0.4712 5.3743 H 0 0 0 0 0 0 8.5414 -3.5601 3.4901 H 0 0 0 0 0 0 10.0281 -2.6935 3.8025 H 0 0 0 0 0 0 10.2955 -3.9689 5.9744 H 0 0 0 0 0 0 8.8346 -4.8695 5.6107 H 0 0 0 0 0 0 11.4546 -5.9996 6.0262 H 0 0 0 0 0 0 11.5850 -7.8674 3.9188 H 0 0 0 0 0 0 12.8279 -6.6614 3.6521 H 0 0 0 0 0 0 14.3201 -9.2955 4.4385 H 0 0 0 0 0 0 15.2629 -9.7054 6.9862 H 0 0 0 0 0 0 13.8476 -7.9107 8.5222 H 0 0 0 0 0 0 4.8863 2.6329 5.8224 H 0 0 0 0 0 0 3.2862 4.5109 0.7890 H 0 0 0 0 0 0 2.0440 3.9101 1.8672 H 0 0 0 0 0 0 2.2585 3.4421 -1.1565 H 0 0 0 0 0 0 1.0829 4.4384 -0.3464 H 0 0 0 0 0 0 -1.0059 3.4423 -0.2710 H 0 0 0 0 0 0 -1.5615 -0.7920 0.5387 H 0 0 0 0 0 0 0.7997 -1.1261 0.5575 H 0 0 0 0 0 0 1.5714 0.3543 -1.9526 H 0 0 0 0 0 0 2.9799 1.2653 -1.4771 H 0 0 0 0 0 0 2.8041 -0.4028 -0.9600 H 0 0 0 0 0 0 3.1942 -1.9414 2.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 10 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 34 69 1 0 0 0 35 41 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 2 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 41 42 1 0 0 0 42 73 1 0 0 0 42 74 1 0 0 0 42 75 1 0 0 0 43 76 1 0 0 0 M END > ZINC02134297 > 2_R_14_10_3_1 > 4_R_43_6_3_5 > 6_S_4_41_8_7 > 8_S_6_10_33_9 > 10_R_2_8_12_11 > 14_R_32_15_2_13 > 41_R_35_6_40_42 > 16.0804 > 0.000103889 > 1 > 2_R_14_10_3_1 > 4_R_43_6_3_5 > 6_S_4_41_8_7 > 8_S_6_10_33_9 > 10_R_2_8_12_11 > 14_R_32_15_2_13 > 41_R_35_6_40_42 $$$$ ZINC02135249 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 -0.3057 -0.4104 3.2120 C 0 0 0 0 0 0 -1.4856 -0.9312 3.7963 C 0 0 0 0 0 0 -2.2229 -0.1736 4.7325 C 0 0 0 0 0 0 -1.7432 1.1068 5.0503 C 0 0 0 0 0 0 -0.5915 1.6327 4.4721 C 0 0 0 0 0 0 0.1582 0.8820 3.5443 C 0 0 0 0 0 0 -0.3220 3.0195 5.0297 C 0 0 1 0 0 0 -0.2921 4.2504 4.0837 C 0 0 1 0 0 0 -0.9705 5.0417 4.4097 H 0 0 0 0 0 0 1.1538 4.7508 4.1075 C 0 0 1 0 0 0 1.2052 5.7868 4.4478 H 0 0 0 0 0 0 1.9377 3.7820 5.0251 C 0 0 1 0 0 0 2.4479 3.0278 4.4197 H 0 0 0 0 0 0 2.9761 4.4559 5.9382 C 0 0 0 0 0 0 4.1535 5.1097 5.1846 C 0 0 0 0 0 0 5.1994 5.6843 6.1415 C 0 0 0 0 0 0 5.0360 5.6252 7.3533 O 0 0 0 0 0 0 6.2809 6.2446 5.6190 N 0 0 0 0 0 0 1.5579 4.6568 2.6374 C 0 0 0 0 0 0 2.7120 4.8525 2.2724 O 0 0 0 0 0 0 0.5335 4.2736 1.8695 N 0 0 0 0 0 0 -0.5434 3.9833 2.6070 C 0 0 0 0 0 0 -1.6147 3.5464 2.2011 O 0 0 0 0 0 0 0.6679 3.9188 0.4541 C 0 0 0 0 0 0 0.9301 2.4347 0.2618 C 0 0 0 0 0 0 -0.1314 1.5679 -0.1076 C 0 0 0 0 0 0 0.0906 0.1808 -0.2629 C 0 0 0 0 0 0 1.3871 -0.3040 -0.0310 C 0 0 0 0 0 0 2.4198 0.5347 0.3320 C 0 0 0 0 0 0 2.2292 1.9166 0.4837 C 0 0 0 0 0 0 3.5531 -0.1893 0.5090 O 0 0 0 0 0 0 3.2154 -1.5151 0.1852 C 0 0 0 0 0 0 1.8401 -1.5808 -0.0934 O 0 0 0 0 0 0 -1.4664 3.0957 6.0440 C 0 0 0 0 0 0 -1.5064 3.9760 6.8944 O 0 0 0 0 0 0 -2.2580 2.0236 5.9689 N 0 0 0 0 0 0 0.2388 -1.0101 2.4941 H 0 0 0 0 0 0 -1.8258 -1.9204 3.5211 H 0 0 0 0 0 0 -3.1201 -0.5767 5.1827 H 0 0 0 0 0 0 1.0541 1.2637 3.0750 H 0 0 0 0 0 0 2.4953 5.2088 6.5671 H 0 0 0 0 0 0 3.3854 3.7110 6.6248 H 0 0 0 0 0 0 4.6405 4.3800 4.5361 H 0 0 0 0 0 0 3.7986 5.9192 4.5458 H 0 0 0 0 0 0 6.4245 6.2990 4.6227 H 0 0 0 0 0 0 6.9664 6.6224 6.2572 H 0 0 0 0 0 0 1.4743 4.4875 -0.0142 H 0 0 0 0 0 0 -0.2392 4.2037 -0.0830 H 0 0 0 0 0 0 -1.1250 1.9633 -0.2695 H 0 0 0 0 0 0 -0.7096 -0.4877 -0.5456 H 0 0 0 0 0 0 3.0559 2.5567 0.7571 H 0 0 0 0 0 0 3.7784 -1.8292 -0.6954 H 0 0 0 0 0 0 3.4570 -2.1762 1.0181 H 0 0 0 0 0 0 -3.0683 1.8442 6.5486 H 0 0 0 0 0 0 0.9167 3.0643 5.8137 N 0 3 0 0 0 0 1.1954 2.1381 6.1067 H 0 0 0 0 0 0 0.6629 3.6081 6.6339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 36 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 55 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02135249 > 7_S_55_34_5_8 > 8_R_22_7_10_9 > 10_S_19_12_8_11 > 12_R_55_10_14_13 > -35.6514 > 6.71165e-05 > 1 > 7_S_55_34_5_8 > 8_R_22_7_10_9 > 10_S_19_12_8_11 > 12_R_55_10_14_13 $$$$ ZINC02135324 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.8760 3.0666 5.8038 C 0 0 0 0 0 0 3.4633 2.7144 5.3806 C 0 0 0 0 0 0 2.5431 2.1588 6.2991 C 0 0 0 0 0 0 1.2250 1.8327 5.8969 C 0 0 0 0 0 0 0.7966 2.0567 4.5695 C 0 0 0 0 0 0 1.7204 2.6199 3.6656 C 0 0 0 0 0 0 3.0159 2.9307 4.0667 C 0 0 0 0 0 0 3.7284 3.4331 2.9750 N 0 0 0 0 0 0 2.9670 3.4221 1.8788 C 0 0 0 0 0 0 3.3422 3.5685 0.7220 O 0 0 0 0 0 0 1.5431 2.9596 2.1960 C 0 0 2 0 0 0 0.4698 3.9929 1.7668 C 0 0 1 0 0 0 0.8730 4.7637 1.1064 H 0 0 0 0 0 0 -0.6041 3.1841 1.0414 C 0 0 1 0 0 0 -0.7706 3.5733 0.0352 H 0 0 0 0 0 0 -0.1249 1.7133 1.0396 C 0 0 1 0 0 0 -0.6187 1.1608 1.8433 H 0 0 0 0 0 0 -0.3619 0.9622 -0.2815 C 0 0 0 0 0 0 -1.8511 0.7605 -0.6331 C 0 0 0 0 0 0 -2.0339 -0.0581 -1.9122 C 0 0 0 0 0 0 -1.0633 -0.4756 -2.5305 O 0 0 0 0 0 0 -3.2697 -0.2981 -2.3266 N 0 0 0 0 0 0 -1.8391 3.4335 1.9044 C 0 0 0 0 0 0 -2.8920 2.8375 1.7021 O 0 0 0 0 0 0 -1.5892 4.3076 2.8842 N 0 0 0 0 0 0 -0.2987 4.6704 2.8904 C 0 0 0 0 0 0 0.2681 5.4060 3.6907 O 0 0 0 0 0 0 -2.6527 4.8652 3.7364 C 0 0 0 0 0 0 -2.5604 6.3640 4.0025 C 0 0 0 0 0 0 -2.4807 6.8283 5.3326 C 0 0 0 0 0 0 -2.4055 8.2068 5.6004 C 0 0 0 0 0 0 -2.4121 9.1271 4.5378 C 0 0 0 0 0 0 -2.4944 8.6712 3.2086 C 0 0 0 0 0 0 -2.5722 7.2843 2.9252 C 0 0 0 0 0 0 -2.6470 6.7717 1.6450 O 0 0 0 0 0 0 -2.9004 7.6776 0.5798 C 0 0 0 0 0 0 5.0708 4.1266 5.6374 H 0 0 0 0 0 0 5.0348 2.8609 6.8632 H 0 0 0 0 0 0 5.6038 2.4862 5.2362 H 0 0 0 0 0 0 2.8410 1.9816 7.3238 H 0 0 0 0 0 0 0.5396 1.4145 6.6223 H 0 0 0 0 0 0 -0.2169 1.8111 4.2857 H 0 0 0 0 0 0 4.7077 3.6839 3.0133 H 0 0 0 0 0 0 0.1102 -0.0215 -0.2244 H 0 0 0 0 0 0 0.1304 1.4823 -1.1065 H 0 0 0 0 0 0 -2.3671 0.2498 0.1813 H 0 0 0 0 0 0 -2.3467 1.7221 -0.7717 H 0 0 0 0 0 0 -4.0752 0.0423 -1.8252 H 0 0 0 0 0 0 -3.3826 -0.8386 -3.1723 H 0 0 0 0 0 0 -3.6375 4.6862 3.2997 H 0 0 0 0 0 0 -2.6447 4.3244 4.6832 H 0 0 0 0 0 0 -2.4745 6.1313 6.1577 H 0 0 0 0 0 0 -2.3432 8.5587 6.6204 H 0 0 0 0 0 0 -2.3540 10.1865 4.7427 H 0 0 0 0 0 0 -2.4929 9.4121 2.4241 H 0 0 0 0 0 0 -3.0477 7.1170 -0.3431 H 0 0 0 0 0 0 -3.8050 8.2617 0.7569 H 0 0 0 0 0 0 -2.0588 8.3535 0.4234 H 0 0 0 0 0 0 1.3108 1.7625 1.3816 N 0 3 0 0 0 0 1.6573 0.9343 1.8453 H 0 0 0 0 0 0 1.8662 1.9298 0.5472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02135324 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_R_59_14_18_17 > -47.7476 > 8.52503e-05 > 1 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_R_59_14_18_17 $$$$ ZINC02135326 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 5.2504 -0.9988 -2.1065 C 0 0 0 0 0 0 4.2340 -0.7880 -1.0015 C 0 0 0 0 0 0 4.2167 -1.6176 0.1433 C 0 0 0 0 0 0 3.2559 -1.4210 1.1648 C 0 0 0 0 0 0 2.2961 -0.3888 1.0669 C 0 0 0 0 0 0 2.3329 0.4408 -0.0705 C 0 0 0 0 0 0 3.2713 0.2325 -1.0762 C 0 0 0 0 0 0 3.0776 1.1725 -2.0895 N 0 0 0 0 0 0 2.0946 2.0121 -1.7602 C 0 0 0 0 0 0 1.8822 3.1101 -2.2610 O 0 0 0 0 0 0 1.4244 1.5958 -0.4371 C 0 0 1 0 0 0 -0.0845 1.2317 -0.4310 C 0 0 1 0 0 0 -0.2434 0.1657 -0.2627 H 0 0 0 0 0 0 -0.7124 2.0748 0.6780 C 0 0 1 0 0 0 -1.1989 1.4523 1.4309 H 0 0 0 0 0 0 0.3979 2.9730 1.2746 C 0 0 1 0 0 0 0.1215 4.0279 1.1962 H 0 0 0 0 0 0 0.6665 2.6720 2.7732 C 0 0 0 0 0 0 1.6321 3.6356 3.5078 C 0 0 0 0 0 0 3.1178 3.3482 3.2698 C 0 0 0 0 0 0 3.4925 2.8927 2.1925 O 0 0 0 0 0 0 3.9745 3.6056 4.2461 N 0 0 0 0 0 0 -1.7795 2.8744 -0.0594 C 0 0 0 0 0 0 -2.4802 3.6784 0.5442 O 0 0 0 0 0 0 -1.7995 2.5797 -1.3670 N 0 0 0 0 0 0 -0.8909 1.6443 -1.6615 C 0 0 0 0 0 0 -0.6862 1.1430 -2.7625 O 0 0 0 0 0 0 -2.5754 3.2674 -2.4145 C 0 0 0 0 0 0 -2.8808 4.7414 -2.1675 C 0 0 0 0 0 0 -4.2247 5.1651 -2.0919 C 0 0 0 0 0 0 -4.5322 6.5203 -1.8758 C 0 0 0 0 0 0 -3.4957 7.4594 -1.7346 C 0 0 0 0 0 0 -2.1529 7.0446 -1.8114 C 0 0 0 0 0 0 -1.8305 5.6829 -2.0339 C 0 0 0 0 0 0 -0.5295 5.2287 -2.1046 O 0 0 0 0 0 0 0.4358 6.1527 -2.5937 C 0 0 0 0 0 0 4.7487 -1.1885 -3.0560 H 0 0 0 0 0 0 5.8831 -0.1178 -2.2181 H 0 0 0 0 0 0 5.8963 -1.8515 -1.8934 H 0 0 0 0 0 0 4.9372 -2.4181 0.2431 H 0 0 0 0 0 0 3.2570 -2.0765 2.0254 H 0 0 0 0 0 0 1.5597 -0.2647 1.8464 H 0 0 0 0 0 0 3.6875 1.2662 -2.8903 H 0 0 0 0 0 0 -0.2894 2.7277 3.2982 H 0 0 0 0 0 0 1.0021 1.6440 2.9116 H 0 0 0 0 0 0 1.4179 4.6725 3.2438 H 0 0 0 0 0 0 1.4426 3.5559 4.5799 H 0 0 0 0 0 0 3.6679 3.9836 5.1312 H 0 0 0 0 0 0 4.9561 3.4160 4.0978 H 0 0 0 0 0 0 -2.0555 3.2169 -3.3737 H 0 0 0 0 0 0 -3.5076 2.7191 -2.5553 H 0 0 0 0 0 0 -5.0305 4.4532 -2.1969 H 0 0 0 0 0 0 -5.5635 6.8390 -1.8171 H 0 0 0 0 0 0 -3.7319 8.5002 -1.5658 H 0 0 0 0 0 0 -1.3845 7.7922 -1.6892 H 0 0 0 0 0 0 0.0782 6.6784 -3.4809 H 0 0 0 0 0 0 0.7061 6.8835 -1.8309 H 0 0 0 0 0 0 1.3441 5.6229 -2.8772 H 0 0 0 0 0 0 1.5887 2.7733 0.4220 N 0 3 0 0 0 0 1.6922 3.5425 -0.2346 H 0 0 0 0 0 0 2.4507 2.7153 0.9752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02135326 > 11_R_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_R_59_14_18_17 > -70.3994 > 0.000124593 > 1 > 11_R_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_R_59_14_18_17 $$$$ ZINC02135330 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 3.9964 0.5717 -2.6439 C 0 0 0 0 0 0 2.9876 1.5709 -2.1126 C 0 0 0 0 0 0 2.7226 2.7772 -2.8005 C 0 0 0 0 0 0 1.7817 3.7069 -2.2954 C 0 0 0 0 0 0 1.0825 3.4496 -1.0954 C 0 0 0 0 0 0 1.3460 2.2382 -0.4241 C 0 0 0 0 0 0 2.2797 1.3351 -0.9222 C 0 0 0 0 0 0 2.3806 0.2488 -0.0504 N 0 0 0 0 0 0 1.5888 0.4293 1.0086 C 0 0 0 0 0 0 1.6116 -0.2054 2.0573 O 0 0 0 0 0 0 0.7552 1.7062 0.8722 C 0 0 2 0 0 0 -0.7658 1.4346 0.9780 C 0 0 1 0 0 0 -0.9889 0.4452 1.3824 H 0 0 0 0 0 0 -1.3161 2.5246 1.8978 C 0 0 1 0 0 0 -1.9687 2.0929 2.6591 H 0 0 0 0 0 0 -0.0859 3.2183 2.5603 C 0 0 2 0 0 0 -0.1177 2.9789 3.6248 H 0 0 0 0 0 0 0.0104 4.7695 2.4567 C 0 0 0 0 0 0 1.1598 5.4515 3.2405 C 0 0 0 0 0 0 2.5052 5.4500 2.5087 C 0 0 0 0 0 0 2.8377 4.4737 1.8421 O 0 0 0 0 0 0 3.2867 6.5135 2.6156 N 0 0 0 0 0 0 -2.2040 3.3240 0.9372 C 0 0 0 0 0 0 -2.7344 4.3791 1.2687 O 0 0 0 0 0 0 -2.3116 2.7256 -0.2535 N 0 0 0 0 0 0 -1.5394 1.6328 -0.3145 C 0 0 0 0 0 0 -1.3824 0.8770 -1.2674 O 0 0 0 0 0 0 -3.2727 3.1704 -1.2776 C 0 0 0 0 0 0 -4.0301 2.0593 -1.9971 C 0 0 0 0 0 0 -3.9309 1.9480 -3.4002 C 0 0 0 0 0 0 -4.6298 0.9370 -4.0835 C 0 0 0 0 0 0 -5.4331 0.0340 -3.3655 C 0 0 0 0 0 0 -5.5387 0.1410 -1.9659 C 0 0 0 0 0 0 -4.8403 1.1565 -1.2653 C 0 0 0 0 0 0 -4.8942 1.3114 0.1058 O 0 0 0 0 0 0 -5.8790 0.5769 0.8198 C 0 0 0 0 0 0 3.5234 -0.3971 -2.8079 H 0 0 0 0 0 0 4.4183 0.9023 -3.5939 H 0 0 0 0 0 0 4.8172 0.4431 -1.9380 H 0 0 0 0 0 0 3.2403 2.9991 -3.7238 H 0 0 0 0 0 0 1.5966 4.6222 -2.8415 H 0 0 0 0 0 0 0.3652 4.1692 -0.7297 H 0 0 0 0 0 0 3.0385 -0.5085 -0.1756 H 0 0 0 0 0 0 0.0472 5.0914 1.4145 H 0 0 0 0 0 0 -0.9147 5.1922 2.8532 H 0 0 0 0 0 0 0.8773 6.4903 3.4224 H 0 0 0 0 0 0 1.2813 4.9998 4.2260 H 0 0 0 0 0 0 3.0124 7.3174 3.1624 H 0 0 0 0 0 0 4.1738 6.5192 2.1314 H 0 0 0 0 0 0 -4.0273 3.8310 -0.8457 H 0 0 0 0 0 0 -2.7314 3.7747 -2.0062 H 0 0 0 0 0 0 -3.3161 2.6352 -3.9628 H 0 0 0 0 0 0 -4.5500 0.8537 -5.1582 H 0 0 0 0 0 0 -5.9699 -0.7436 -3.8896 H 0 0 0 0 0 0 -6.1628 -0.5752 -1.4542 H 0 0 0 0 0 0 -5.6715 -0.4937 0.7966 H 0 0 0 0 0 0 -5.8758 0.8900 1.8636 H 0 0 0 0 0 0 -6.8798 0.7597 0.4252 H 0 0 0 0 0 0 1.1114 2.5367 2.0215 N 0 3 0 0 0 0 1.8629 3.1953 1.7872 H 0 0 0 0 0 0 1.4785 1.8775 2.6998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02135330 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 > -62.1326 > 6.45729e-05 > 1 > 11_S_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 $$$$ ZINC02135333 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.9598 3.6660 2.6061 C 0 0 0 0 0 0 -5.1599 2.6296 1.8414 C 0 0 0 0 0 0 -5.7307 1.3880 1.4780 C 0 0 0 0 0 0 -4.9748 0.4228 0.7684 C 0 0 0 0 0 0 -3.6334 0.6779 0.4051 C 0 0 0 0 0 0 -3.0798 1.9212 0.7666 C 0 0 0 0 0 0 -3.8252 2.8622 1.4695 C 0 0 0 0 0 0 -3.0428 3.9972 1.6943 N 0 0 0 0 0 0 -1.8485 3.8575 1.1155 C 0 0 0 0 0 0 -1.0736 4.7594 0.8200 O 0 0 0 0 0 0 -1.6820 2.4457 0.5239 C 0 0 1 0 0 0 -0.5525 1.5110 1.0609 C 0 0 1 0 0 0 -0.9542 0.6398 1.5800 H 0 0 0 0 0 0 0.2725 1.1104 -0.1694 C 0 0 1 0 0 0 0.4577 0.0354 -0.2047 H 0 0 0 0 0 0 -0.5592 1.5741 -1.3901 C 0 0 2 0 0 0 -1.2489 0.7568 -1.6090 H 0 0 0 0 0 0 0.1819 1.9036 -2.7134 C 0 0 0 0 0 0 -0.6625 1.8142 -4.0114 C 0 0 0 0 0 0 -1.7622 2.8709 -4.1618 C 0 0 0 0 0 0 -2.5030 3.1373 -3.2189 O 0 0 0 0 0 0 -1.8881 3.4852 -5.3286 N 0 0 0 0 0 0 1.6079 1.8088 0.0924 C 0 0 0 0 0 0 2.4905 1.8534 -0.7570 O 0 0 0 0 0 0 1.6578 2.3217 1.3259 N 0 0 0 0 0 0 0.4857 2.1861 1.9556 C 0 0 0 0 0 0 0.2115 2.5401 3.0971 O 0 0 0 0 0 0 2.7738 3.1252 1.8407 C 0 0 0 0 0 0 2.9414 4.4567 1.1171 C 0 0 0 0 0 0 3.8654 4.5642 0.0560 C 0 0 0 0 0 0 4.0249 5.7826 -0.6279 C 0 0 0 0 0 0 3.2607 6.9009 -0.2510 C 0 0 0 0 0 0 2.3397 6.8017 0.8091 C 0 0 0 0 0 0 2.1729 5.5788 1.5060 C 0 0 0 0 0 0 1.2901 5.4098 2.5502 O 0 0 0 0 0 0 0.6427 6.5580 3.0777 C 0 0 0 0 0 0 -6.0704 4.5763 2.0163 H 0 0 0 0 0 0 -6.9580 3.2978 2.8463 H 0 0 0 0 0 0 -5.4621 3.9177 3.5432 H 0 0 0 0 0 0 -6.7546 1.1638 1.7455 H 0 0 0 0 0 0 -5.4339 -0.5219 0.5089 H 0 0 0 0 0 0 -3.0658 -0.0724 -0.1264 H 0 0 0 0 0 0 -3.3996 4.8494 2.1046 H 0 0 0 0 0 0 0.6739 2.8768 -2.6543 H 0 0 0 0 0 0 0.9934 1.1834 -2.8351 H 0 0 0 0 0 0 0.0131 1.8866 -4.8656 H 0 0 0 0 0 0 -1.1260 0.8294 -4.0876 H 0 0 0 0 0 0 -1.2870 3.2606 -6.1085 H 0 0 0 0 0 0 -2.6213 4.1707 -5.4443 H 0 0 0 0 0 0 2.6686 3.3101 2.9119 H 0 0 0 0 0 0 3.6953 2.5491 1.7425 H 0 0 0 0 0 0 4.4562 3.7088 -0.2404 H 0 0 0 0 0 0 4.7380 5.8605 -1.4365 H 0 0 0 0 0 0 3.3865 7.8401 -0.7705 H 0 0 0 0 0 0 1.7747 7.6831 1.0706 H 0 0 0 0 0 0 1.3634 7.3066 3.4101 H 0 0 0 0 0 0 -0.0335 7.0043 2.3477 H 0 0 0 0 0 0 0.0469 6.2667 3.9426 H 0 0 0 0 0 0 -1.3821 2.6882 -0.8903 N 0 3 0 0 0 0 -0.8652 3.5629 -0.8900 H 0 0 0 0 0 0 -2.2073 2.8425 -1.4701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02135333 > 11_R_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 > -67.7505 > 6.89643e-05 > 1 > 11_R_59_9_6_12 > 12_R_26_11_14_13 > 14_S_23_16_12_15 > 16_S_59_14_18_17 $$$$ ZINC02136680 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.2287 4.3582 5.8680 C 0 0 0 0 0 0 5.0410 2.8773 5.5195 C 0 0 0 0 0 0 3.6045 2.5578 5.1451 C 0 0 0 0 0 0 2.7062 2.0394 6.1060 C 0 0 0 0 0 0 1.3645 1.7453 5.7621 C 0 0 0 0 0 0 0.8884 1.9675 4.4511 C 0 0 0 0 0 0 1.7889 2.4966 3.5041 C 0 0 0 0 0 0 3.1086 2.7743 3.8473 C 0 0 0 0 0 0 3.7852 3.2517 2.7214 N 0 0 0 0 0 0 2.9772 3.2552 1.6594 C 0 0 0 0 0 0 3.3053 3.3866 0.4866 O 0 0 0 0 0 0 1.5570 2.8333 2.0414 C 0 0 2 0 0 0 0.4951 3.8942 1.6530 C 0 0 1 0 0 0 0.8892 4.6484 0.9685 H 0 0 0 0 0 0 -0.6334 3.1116 0.9842 C 0 0 1 0 0 0 -0.8360 3.4997 -0.0158 H 0 0 0 0 0 0 -0.1954 1.6280 0.9701 C 0 0 1 0 0 0 -0.6667 1.0937 1.7991 H 0 0 0 0 0 0 -0.5134 0.8769 -0.3338 C 0 0 0 0 0 0 -2.0223 0.7147 -0.6151 C 0 0 0 0 0 0 -2.2865 -0.1049 -1.8793 C 0 0 0 0 0 0 -1.3573 -0.5520 -2.5390 O 0 0 0 0 0 0 -3.5462 -0.3127 -2.2348 N 0 0 0 0 0 0 -1.8192 3.4006 1.9021 C 0 0 0 0 0 0 -2.8961 2.8321 1.7543 O 0 0 0 0 0 0 -1.5000 4.2743 2.8620 N 0 0 0 0 0 0 -0.2012 4.6012 2.8051 C 0 0 0 0 0 0 0.4226 5.3266 3.5717 O 0 0 0 0 0 0 -2.5070 4.8660 3.7588 C 0 0 0 0 0 0 -2.3593 6.3623 4.0133 C 0 0 0 0 0 0 -2.2039 6.8286 5.3359 C 0 0 0 0 0 0 -2.0765 8.2052 5.5933 C 0 0 0 0 0 0 -2.1064 9.1217 4.5279 C 0 0 0 0 0 0 -2.2642 8.6639 3.2062 C 0 0 0 0 0 0 -2.3951 7.2789 2.9333 C 0 0 0 0 0 0 -2.5445 6.7641 1.6606 O 0 0 0 0 0 0 -2.8200 7.6734 0.6037 C 0 0 0 0 0 0 6.2640 4.5667 6.1403 H 0 0 0 0 0 0 4.9693 5.0044 5.0292 H 0 0 0 0 0 0 4.6023 4.6450 6.7138 H 0 0 0 0 0 0 5.3372 2.2618 6.3705 H 0 0 0 0 0 0 5.7049 2.5970 4.7013 H 0 0 0 0 0 0 3.0417 1.8691 7.1203 H 0 0 0 0 0 0 0.6982 1.3550 6.5201 H 0 0 0 0 0 0 -0.1426 1.7486 4.2122 H 0 0 0 0 0 0 4.7702 3.4822 2.7171 H 0 0 0 0 0 0 -0.0664 -0.1192 -0.2921 H 0 0 0 0 0 0 -0.0457 1.3789 -1.1839 H 0 0 0 0 0 0 -2.5139 0.2224 0.2254 H 0 0 0 0 0 0 -2.4973 1.6888 -0.7365 H 0 0 0 0 0 0 -4.3180 0.0522 -1.6989 H 0 0 0 0 0 0 -3.7128 -0.8541 -3.0710 H 0 0 0 0 0 0 -3.5154 4.7143 3.3678 H 0 0 0 0 0 0 -2.4719 4.3284 4.7068 H 0 0 0 0 0 0 -2.1790 6.1345 6.1632 H 0 0 0 0 0 0 -1.9562 8.5586 6.6077 H 0 0 0 0 0 0 -2.0083 10.1797 4.7248 H 0 0 0 0 0 0 -2.2782 9.4017 2.4189 H 0 0 0 0 0 0 -3.0260 7.1142 -0.3087 H 0 0 0 0 0 0 -3.6978 8.2846 0.8193 H 0 0 0 0 0 0 -1.9669 8.3236 0.4056 H 0 0 0 0 0 0 1.2554 1.6392 1.2457 N 0 3 0 0 0 0 1.6000 0.8041 1.6982 H 0 0 0 0 0 0 1.7764 1.7870 0.3858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02136680 > 12_S_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 > -46.5679 > 9.80728e-05 > 1 > 12_S_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 $$$$ ZINC02136682 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.0622 1.0328 6.1392 C 0 0 0 0 0 0 -0.3211 0.1030 5.1716 C 0 0 0 0 0 0 -0.9489 0.0970 3.7891 C 0 0 0 0 0 0 -1.8882 -0.8955 3.4263 C 0 0 0 0 0 0 -2.4708 -0.9064 2.1357 C 0 0 0 0 0 0 -2.1307 0.0772 1.1804 C 0 0 0 0 0 0 -1.2034 1.0679 1.5560 C 0 0 0 0 0 0 -0.6283 1.0676 2.8233 C 0 0 0 0 0 0 0.2475 2.1502 2.9318 N 0 0 0 0 0 0 0.2293 2.8734 1.8114 C 0 0 0 0 0 0 0.6514 4.0168 1.6703 O 0 0 0 0 0 0 -0.6632 2.2208 0.7382 C 0 0 1 0 0 0 -0.0216 1.8033 -0.6165 C 0 0 1 0 0 0 -0.1380 0.7372 -0.8146 H 0 0 0 0 0 0 -0.7195 2.6448 -1.6820 C 0 0 1 0 0 0 -1.0444 2.0334 -2.5258 H 0 0 0 0 0 0 -1.8951 3.3809 -1.0014 C 0 0 1 0 0 0 -1.8803 4.4438 -1.2542 H 0 0 0 0 0 0 -3.2721 2.8090 -1.4340 C 0 0 0 0 0 0 -4.5245 3.5877 -0.9579 C 0 0 0 0 0 0 -4.9465 3.2933 0.4847 C 0 0 0 0 0 0 -4.0994 3.0151 1.3292 O 0 0 0 0 0 0 -6.2335 3.3507 0.7906 N 0 0 0 0 0 0 0.4015 3.5539 -2.1775 C 0 0 0 0 0 0 0.1736 4.5086 -2.9126 O 0 0 0 0 0 0 1.5860 3.1845 -1.6835 N 0 0 0 0 0 0 1.4466 2.1871 -0.7990 C 0 0 0 0 0 0 2.3271 1.6416 -0.1418 O 0 0 0 0 0 0 2.8552 3.7513 -2.1692 C 0 0 0 0 0 0 3.9869 2.7497 -2.3733 C 0 0 0 0 0 0 5.1995 2.9216 -1.6727 C 0 0 0 0 0 0 6.2595 2.0156 -1.8547 C 0 0 0 0 0 0 6.1111 0.9343 -2.7408 C 0 0 0 0 0 0 4.9051 0.7585 -3.4452 C 0 0 0 0 0 0 3.8296 1.6657 -3.2719 C 0 0 0 0 0 0 2.6193 1.5459 -3.9261 O 0 0 0 0 0 0 2.5354 0.6246 -5.0046 C 0 0 0 0 0 0 -1.0559 2.0647 5.7883 H 0 0 0 0 0 0 -2.1020 0.7263 6.2591 H 0 0 0 0 0 0 -0.5984 1.0150 7.1261 H 0 0 0 0 0 0 -0.3188 -0.9131 5.5692 H 0 0 0 0 0 0 0.7268 0.3958 5.0956 H 0 0 0 0 0 0 -2.1655 -1.6607 4.1387 H 0 0 0 0 0 0 -3.1809 -1.6819 1.8821 H 0 0 0 0 0 0 -2.5760 0.0496 0.1970 H 0 0 0 0 0 0 0.7328 2.3938 3.7848 H 0 0 0 0 0 0 -3.3043 2.8092 -2.5255 H 0 0 0 0 0 0 -3.3627 1.7592 -1.1518 H 0 0 0 0 0 0 -4.3800 4.6624 -1.0791 H 0 0 0 0 0 0 -5.3585 3.3237 -1.6109 H 0 0 0 0 0 0 -6.9311 3.5842 0.0983 H 0 0 0 0 0 0 -6.5194 3.1561 1.7403 H 0 0 0 0 0 0 2.7138 4.2620 -3.1240 H 0 0 0 0 0 0 3.1704 4.5216 -1.4644 H 0 0 0 0 0 0 5.3250 3.7484 -0.9889 H 0 0 0 0 0 0 7.1863 2.1499 -1.3152 H 0 0 0 0 0 0 6.9248 0.2374 -2.8809 H 0 0 0 0 0 0 4.8329 -0.0867 -4.1120 H 0 0 0 0 0 0 3.3051 0.8140 -5.7545 H 0 0 0 0 0 0 2.6170 -0.4054 -4.6553 H 0 0 0 0 0 0 1.5675 0.7301 -5.4943 H 0 0 0 0 0 0 -1.6618 3.2585 0.4534 N 0 3 0 0 0 0 -1.2471 4.1096 0.8223 H 0 0 0 0 0 0 -2.5343 3.0844 0.9647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02136682 > 12_R_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 > -67.8249 > 6.76585e-05 > 1 > 12_R_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_R_62_15_19_18 $$$$ ZINC02136685 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.0771 8.4404 1.0521 C 0 0 0 0 0 0 0.5454 7.8052 2.3006 C 0 0 0 0 0 0 0.2108 6.3287 2.4156 C 0 0 0 0 0 0 -0.8692 5.8934 3.2174 C 0 0 0 0 0 0 -1.1840 4.5174 3.3258 C 0 0 0 0 0 0 -0.4311 3.5464 2.6296 C 0 0 0 0 0 0 0.6342 3.9914 1.8205 C 0 0 0 0 0 0 0.9446 5.3447 1.7295 C 0 0 0 0 0 0 2.0579 5.5056 0.9009 N 0 0 0 0 0 0 2.5068 4.3182 0.4899 C 0 0 0 0 0 0 3.5850 4.0876 -0.0461 O 0 0 0 0 0 0 1.5992 3.1822 0.9682 C 0 0 2 0 0 0 1.0651 2.3197 -0.2020 C 0 0 1 0 0 0 1.6127 2.4872 -1.1318 H 0 0 0 0 0 0 1.2166 0.8684 0.2535 C 0 0 1 0 0 0 1.6769 0.2645 -0.5308 H 0 0 0 0 0 0 2.1158 0.8883 1.5281 C 0 0 2 0 0 0 3.0553 0.3986 1.2653 H 0 0 0 0 0 0 1.5800 0.1672 2.8006 C 0 0 0 0 0 0 2.5451 0.0748 4.0091 C 0 0 0 0 0 0 2.5697 1.3279 4.8893 C 0 0 0 0 0 0 2.4868 2.4393 4.3735 O 0 0 0 0 0 0 2.6830 1.1802 6.2002 N 0 0 0 0 0 0 -0.2462 0.4247 0.3703 C 0 0 0 0 0 0 -0.5593 -0.6626 0.8438 O 0 0 0 0 0 0 -1.0856 1.3519 -0.1022 N 0 0 0 0 0 0 -0.4245 2.4585 -0.4665 C 0 0 0 0 0 0 -0.8933 3.5021 -0.9080 O 0 0 0 0 0 0 -2.5212 1.0891 -0.3027 C 0 0 0 0 0 0 -3.1152 1.6279 -1.5998 C 0 0 0 0 0 0 -4.1881 2.5427 -1.5444 C 0 0 0 0 0 0 -4.7564 3.0432 -2.7293 C 0 0 0 0 0 0 -4.2547 2.6284 -3.9753 C 0 0 0 0 0 0 -3.1863 1.7141 -4.0379 C 0 0 0 0 0 0 -2.6054 1.2010 -2.8508 C 0 0 0 0 0 0 -1.5514 0.3090 -2.8419 O 0 0 0 0 0 0 -1.1903 -0.3059 -4.0710 C 0 0 0 0 0 0 0.1689 9.5010 0.9900 H 0 0 0 0 0 0 0.2787 7.9626 0.1390 H 0 0 0 0 0 0 -1.1644 8.3551 1.0690 H 0 0 0 0 0 0 0.1899 8.3255 3.1913 H 0 0 0 0 0 0 1.6278 7.9357 2.2890 H 0 0 0 0 0 0 -1.4670 6.6168 3.7549 H 0 0 0 0 0 0 -2.0162 4.2121 3.9458 H 0 0 0 0 0 0 -0.6918 2.5023 2.7199 H 0 0 0 0 0 0 2.4980 6.3986 0.7250 H 0 0 0 0 0 0 0.6348 0.6026 3.1294 H 0 0 0 0 0 0 1.3402 -0.8626 2.5289 H 0 0 0 0 0 0 2.2317 -0.7663 4.6306 H 0 0 0 0 0 0 3.5589 -0.1595 3.6814 H 0 0 0 0 0 0 2.7493 0.2660 6.6247 H 0 0 0 0 0 0 2.6957 2.0039 6.7859 H 0 0 0 0 0 0 -2.7282 0.0170 -0.2886 H 0 0 0 0 0 0 -3.0612 1.5067 0.5476 H 0 0 0 0 0 0 -4.5814 2.8696 -0.5930 H 0 0 0 0 0 0 -5.5770 3.7451 -2.6830 H 0 0 0 0 0 0 -4.6903 3.0130 -4.8863 H 0 0 0 0 0 0 -2.8299 1.4258 -5.0147 H 0 0 0 0 0 0 -0.4287 -1.0630 -3.8851 H 0 0 0 0 0 0 -2.0425 -0.8046 -4.5353 H 0 0 0 0 0 0 -0.7705 0.4184 -4.7701 H 0 0 0 0 0 0 2.4482 2.3084 1.7762 N 0 3 0 0 0 0 2.3954 2.5532 2.7715 H 0 0 0 0 0 0 3.3896 2.5125 1.4572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02136685 > 12_S_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 > -60.9691 > 5.16275e-05 > 1 > 12_S_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 $$$$ ZINC02136688 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.3271 2.9004 -1.0159 C 0 0 0 0 0 0 -0.7629 2.5244 0.3589 C 0 0 0 0 0 0 0.4622 1.6338 0.2515 C 0 0 0 0 0 0 0.3427 0.2272 0.3349 C 0 0 0 0 0 0 1.4841 -0.6059 0.2387 C 0 0 0 0 0 0 2.7704 -0.0522 0.0531 C 0 0 0 0 0 0 2.8753 1.3489 -0.0375 C 0 0 0 0 0 0 1.7513 2.1632 0.0642 C 0 0 0 0 0 0 2.1370 3.5003 -0.0666 N 0 0 0 0 0 0 3.4492 3.5841 -0.2924 C 0 0 0 0 0 0 4.0616 4.5588 -0.7167 O 0 0 0 0 0 0 4.1128 2.1958 -0.2290 C 0 0 1 0 0 0 5.2438 1.9405 0.8197 C 0 0 1 0 0 0 4.9755 1.1638 1.5370 H 0 0 0 0 0 0 6.4813 1.5562 0.0017 C 0 0 1 0 0 0 7.0079 0.7038 0.4347 H 0 0 0 0 0 0 5.9439 1.2253 -1.4099 C 0 0 2 0 0 0 5.6160 0.1848 -1.3674 H 0 0 0 0 0 0 6.9107 1.3462 -2.6176 C 0 0 0 0 0 0 6.5529 0.4990 -3.8666 C 0 0 0 0 0 0 5.2887 0.9281 -4.6194 C 0 0 0 0 0 0 4.2678 1.2257 -4.0045 O 0 0 0 0 0 0 5.3296 0.9699 -5.9427 N 0 0 0 0 0 0 7.3722 2.7895 0.1690 C 0 0 0 0 0 0 8.3683 2.9699 -0.5228 O 0 0 0 0 0 0 6.9058 3.6026 1.1208 N 0 0 0 0 0 0 5.7163 3.1826 1.5726 C 0 0 0 0 0 0 5.0111 3.7088 2.4269 O 0 0 0 0 0 0 7.6920 4.7275 1.6545 C 0 0 0 0 0 0 7.6650 4.8849 3.1712 C 0 0 0 0 0 0 7.2068 6.0948 3.7343 C 0 0 0 0 0 0 7.1837 6.2647 5.1300 C 0 0 0 0 0 0 7.6213 5.2248 5.9686 C 0 0 0 0 0 0 8.0824 4.0162 5.4135 C 0 0 0 0 0 0 8.1123 3.8328 4.0080 C 0 0 0 0 0 0 8.5455 2.6706 3.4008 O 0 0 0 0 0 0 9.2225 1.7137 4.2040 C 0 0 0 0 0 0 -0.5968 3.4447 -1.6145 H 0 0 0 0 0 0 -1.6233 2.0122 -1.5752 H 0 0 0 0 0 0 -2.2095 3.5332 -0.9132 H 0 0 0 0 0 0 -1.5297 2.0115 0.9418 H 0 0 0 0 0 0 -0.5123 3.4240 0.9223 H 0 0 0 0 0 0 -0.6304 -0.2230 0.4774 H 0 0 0 0 0 0 1.3637 -1.6786 0.3131 H 0 0 0 0 0 0 3.6339 -0.6989 -0.0100 H 0 0 0 0 0 0 1.4834 4.2715 -0.0919 H 0 0 0 0 0 0 7.0511 2.3905 -2.9038 H 0 0 0 0 0 0 7.8972 1.0068 -2.2955 H 0 0 0 0 0 0 7.3986 0.5312 -4.5558 H 0 0 0 0 0 0 6.4424 -0.5499 -3.5871 H 0 0 0 0 0 0 6.1646 0.7161 -6.4513 H 0 0 0 0 0 0 4.4971 1.2348 -6.4504 H 0 0 0 0 0 0 8.7423 4.6419 1.3680 H 0 0 0 0 0 0 7.3298 5.6428 1.1850 H 0 0 0 0 0 0 6.8675 6.9007 3.1001 H 0 0 0 0 0 0 6.8306 7.1925 5.5576 H 0 0 0 0 0 0 7.6033 5.3542 7.0412 H 0 0 0 0 0 0 8.4053 3.2434 6.0938 H 0 0 0 0 0 0 10.0732 2.1569 4.7242 H 0 0 0 0 0 0 8.5504 1.2589 4.9327 H 0 0 0 0 0 0 9.6064 0.9162 3.5680 H 0 0 0 0 0 0 4.7248 2.0383 -1.5524 N 0 3 0 0 0 0 4.9482 2.9846 -1.8440 H 0 0 0 0 0 0 4.0956 1.6582 -2.2598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02136688 > 12_R_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 > -66.2105 > 5.59733e-05 > 1 > 12_R_62_10_7_13 > 13_R_27_12_15_14 > 15_S_24_17_13_16 > 17_S_62_15_19_18 $$$$ ZINC02138251 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.2218 1.0683 -0.1667 C 0 0 0 0 0 0 -0.7727 1.5651 1.1593 C 0 0 0 0 0 0 -2.1219 1.9983 1.2248 C 0 0 0 0 0 0 -2.6789 2.4728 2.4318 C 0 0 0 0 0 0 -1.8531 2.4983 3.5702 C 0 0 0 0 0 0 -0.5279 2.0797 3.5064 C 0 0 0 0 0 0 0.0508 1.6040 2.3151 C 0 0 0 0 0 0 1.5028 1.1545 2.2651 C 0 0 0 0 0 0 0.0537 2.2153 4.7699 N 0 0 0 0 0 0 -0.8368 2.6776 5.6486 C 0 0 0 0 0 0 -0.6934 2.7517 6.8632 O 0 0 0 0 0 0 -2.1945 2.9537 4.9700 C 0 0 1 0 0 0 -2.7789 4.3914 5.0655 C 0 0 1 0 0 0 -3.1141 4.7580 4.0946 H 0 0 0 0 0 0 -3.9578 4.3016 6.0384 C 0 0 1 0 0 0 -4.8926 4.5798 5.5489 H 0 0 0 0 0 0 -3.9745 2.8545 6.5734 C 0 0 1 0 0 0 -3.4265 2.8181 7.5197 H 0 0 0 0 0 0 -5.3915 2.2819 6.8460 C 0 0 0 0 0 0 -5.3716 0.8239 7.3166 C 0 0 0 0 0 0 -4.5101 0.0661 6.8831 O 0 0 0 0 0 0 -6.2885 0.4158 8.1817 N 0 0 0 0 0 0 -3.5978 5.3298 7.1073 C 0 0 0 0 0 0 -4.3238 5.5272 8.0756 O 0 0 0 0 0 0 -2.4286 5.9196 6.8441 N 0 0 0 0 0 0 -1.8946 5.4603 5.7083 C 0 0 0 0 0 0 -0.8380 5.8165 5.1965 O 0 0 0 0 0 0 -1.9126 7.0750 7.5806 C 0 0 0 0 0 0 -2.4046 8.3838 6.9886 C 0 0 0 0 0 0 -1.6349 9.0609 6.0215 C 0 0 0 0 0 0 -2.1055 10.2600 5.4516 C 0 0 0 0 0 0 -3.3583 10.7959 5.8408 C 0 0 0 0 0 0 -4.1213 10.1080 6.8049 C 0 0 0 0 0 0 -3.6520 8.9110 7.3778 C 0 0 0 0 0 0 -3.8975 11.9571 5.3337 O 0 0 0 0 0 0 -3.1088 12.7276 4.4384 C 0 0 0 0 0 0 0.1450 0.0457 -0.0737 H 0 0 0 0 0 0 0.6010 1.7010 -0.5012 H 0 0 0 0 0 0 -0.9835 1.0766 -0.9472 H 0 0 0 0 0 0 -2.7359 1.9729 0.3341 H 0 0 0 0 0 0 -3.7055 2.8104 2.4544 H 0 0 0 0 0 0 2.0542 1.7353 1.5250 H 0 0 0 0 0 0 2.0103 1.2771 3.2211 H 0 0 0 0 0 0 1.5657 0.1017 1.9883 H 0 0 0 0 0 0 1.0093 1.9589 4.9792 H 0 0 0 0 0 0 -5.8891 2.8965 7.5994 H 0 0 0 0 0 0 -6.0095 2.3371 5.9485 H 0 0 0 0 0 0 -6.9989 1.0351 8.5455 H 0 0 0 0 0 0 -6.2676 -0.5487 8.4857 H 0 0 0 0 0 0 -2.2057 7.0226 8.6312 H 0 0 0 0 0 0 -0.8206 7.0634 7.5814 H 0 0 0 0 0 0 -0.6792 8.6634 5.7094 H 0 0 0 0 0 0 -1.4864 10.7505 4.7161 H 0 0 0 0 0 0 -5.0763 10.5109 7.1101 H 0 0 0 0 0 0 -4.2547 8.4030 8.1177 H 0 0 0 0 0 0 -2.1676 13.0337 4.8972 H 0 0 0 0 0 0 -2.9019 12.1806 3.5178 H 0 0 0 0 0 0 -3.6525 13.6328 4.1680 H 0 0 0 0 0 0 -3.1634 2.0602 5.6195 N 0 3 0 0 0 0 -2.6820 1.3138 6.1121 H 0 0 0 0 0 0 -3.7471 1.6353 4.9148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 59 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02138251 > 12_R_59_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 > -59.2203 > 0.000107497 > 1 > 12_R_59_10_5_13 > 13_R_26_12_15_14 > 15_S_23_17_13_16 > 17_R_59_15_19_18 $$$$ ZINC02138804 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -4.5462 0.8092 -5.5044 C 0 0 0 0 0 0 -5.1856 1.7624 -4.5148 C 0 0 0 0 0 0 -6.0522 2.7812 -4.9856 C 0 0 0 0 0 0 -6.6728 3.6790 -4.0872 C 0 0 0 0 0 0 -6.3943 3.5222 -2.7198 C 0 0 0 0 0 0 -5.5418 2.5292 -2.2488 C 0 0 0 0 0 0 -4.9250 1.6235 -3.1319 C 0 0 0 0 0 0 -5.4450 2.5975 -0.7409 C 0 0 2 0 0 0 -5.8129 1.2725 -0.0130 C 0 0 1 0 0 0 -6.0025 0.4584 -0.7136 H 0 0 0 0 0 0 -4.6280 0.9571 0.8962 C 0 0 1 0 0 0 -4.3134 -0.0834 0.7973 H 0 0 0 0 0 0 -3.4957 1.9499 0.5508 C 0 0 1 0 0 0 -3.0966 2.4078 1.4591 H 0 0 0 0 0 0 -2.3185 1.2594 -0.1895 C 0 0 0 0 0 0 -1.0482 2.1167 -0.4196 C 0 0 0 0 0 0 -1.1333 3.0720 -1.6137 C 0 0 0 0 0 0 -2.2116 3.5659 -1.9311 O 0 0 0 0 0 0 -0.0239 3.3486 -2.2816 N 0 0 0 0 0 0 -5.2225 1.1271 2.2912 C 0 0 0 0 0 0 -4.5135 1.1411 3.2917 O 0 0 0 0 0 0 -6.5479 1.2830 2.2430 N 0 0 0 0 0 0 -6.9758 1.3609 0.9751 C 0 0 0 0 0 0 -8.1249 1.5353 0.5831 O 0 0 0 0 0 0 -7.3915 1.2476 3.4492 C 0 0 0 0 0 0 -8.6903 0.4589 3.3197 C 0 0 0 0 0 0 -9.9214 1.1077 3.5522 C 0 0 0 0 0 0 -11.1300 0.3962 3.4486 C 0 0 0 0 0 0 -11.1114 -0.9690 3.1136 C 0 0 0 0 0 0 -9.8866 -1.6233 2.8832 C 0 0 0 0 0 0 -8.6612 -0.9178 2.9861 C 0 0 0 0 0 0 -7.4276 -1.4980 2.7655 O 0 0 0 0 0 0 -7.3657 -2.9149 2.6788 C 0 0 0 0 0 0 -6.3221 3.8421 -0.5053 C 0 0 0 0 0 0 -6.3173 4.4318 0.5704 O 0 0 0 0 0 0 -6.8680 4.2742 -1.6429 N 0 0 0 0 0 0 -7.6065 4.7650 -4.5843 C 0 0 0 0 0 0 -5.2175 -0.0246 -5.7132 H 0 0 0 0 0 0 -4.3303 1.3150 -6.4464 H 0 0 0 0 0 0 -3.6086 0.4073 -5.1198 H 0 0 0 0 0 0 -6.2454 2.8680 -6.0464 H 0 0 0 0 0 0 -4.2758 0.8368 -2.7774 H 0 0 0 0 0 0 -2.6516 0.8342 -1.1372 H 0 0 0 0 0 0 -2.0074 0.4005 0.4087 H 0 0 0 0 0 0 -0.2077 1.4415 -0.5904 H 0 0 0 0 0 0 -0.7973 2.6835 0.4784 H 0 0 0 0 0 0 -0.0734 3.9778 -3.0712 H 0 0 0 0 0 0 0.8652 2.9480 -2.0184 H 0 0 0 0 0 0 -6.8476 0.8178 4.2930 H 0 0 0 0 0 0 -7.6147 2.2766 3.7331 H 0 0 0 0 0 0 -9.9481 2.1565 3.8096 H 0 0 0 0 0 0 -12.0711 0.8972 3.6260 H 0 0 0 0 0 0 -12.0396 -1.5163 3.0332 H 0 0 0 0 0 0 -9.9186 -2.6704 2.6250 H 0 0 0 0 0 0 -6.3230 -3.2276 2.6270 H 0 0 0 0 0 0 -7.8077 -3.3899 3.5561 H 0 0 0 0 0 0 -7.8641 -3.2806 1.7803 H 0 0 0 0 0 0 -7.4619 5.0862 -1.7438 H 0 0 0 0 0 0 -7.2143 5.7512 -4.3348 H 0 0 0 0 0 0 -7.7299 4.7163 -5.6669 H 0 0 0 0 0 0 -8.5923 4.6579 -4.1304 H 0 0 0 0 0 0 -4.1249 3.0176 -0.2555 N 0 3 0 0 0 0 -4.3177 3.8330 0.3187 H 0 0 0 0 0 0 -3.5217 3.3127 -1.0314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 36 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 62 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02138804 > 8_R_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_R_62_11_15_14 > -72.0167 > 8.5418e-05 > 1 > 8_R_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_R_62_11_15_14 $$$$ ZINC02138806 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.5426 -2.0259 3.0440 C 0 0 0 0 0 0 0.0483 -0.7847 2.4056 C 0 0 0 0 0 0 -0.7122 0.4115 2.3709 C 0 0 0 0 0 0 -0.1973 1.5830 1.7704 C 0 0 0 0 0 0 1.0876 1.5113 1.2089 C 0 0 0 0 0 0 1.8387 0.3410 1.2313 C 0 0 0 0 0 0 1.3409 -0.8308 1.8352 C 0 0 0 0 0 0 3.1769 0.5775 0.5551 C 0 0 1 0 0 0 3.5681 -0.2575 -0.6910 C 0 0 1 0 0 0 3.9187 0.3645 -1.5173 H 0 0 0 0 0 0 4.6832 -1.1886 -0.2188 C 0 0 1 0 0 0 5.5741 -1.0740 -0.8392 H 0 0 0 0 0 0 4.9443 -0.8493 1.2678 C 0 0 1 0 0 0 4.4324 -1.5715 1.9092 H 0 0 0 0 0 0 6.4290 -0.8145 1.6670 C 0 0 0 0 0 0 7.1373 -2.1827 1.5751 C 0 0 0 0 0 0 8.5884 -2.1121 2.0537 C 0 0 0 0 0 0 9.0628 -1.0575 2.4555 O 0 0 0 0 0 0 9.3106 -3.2228 2.0184 N 0 0 0 0 0 0 4.0710 -2.5697 -0.4425 C 0 0 0 0 0 0 4.6316 -3.5886 -0.0521 O 0 0 0 0 0 0 2.8796 -2.4911 -1.0432 N 0 0 0 0 0 0 2.5092 -1.2143 -1.2161 C 0 0 0 0 0 0 1.4547 -0.7971 -1.6819 O 0 0 0 0 0 0 2.1660 -3.6788 -1.5414 C 0 0 0 0 0 0 1.5266 -3.5297 -2.9178 C 0 0 0 0 0 0 0.1374 -3.7301 -3.0625 C 0 0 0 0 0 0 -0.4702 -3.6074 -4.3247 C 0 0 0 0 0 0 0.3106 -3.2858 -5.4486 C 0 0 0 0 0 0 1.6975 -3.0874 -5.3121 C 0 0 0 0 0 0 2.3225 -3.2094 -4.0454 C 0 0 0 0 0 0 3.6752 -3.0199 -3.8418 O 0 0 0 0 0 0 4.5138 -2.9306 -4.9856 C 0 0 0 0 0 0 3.0352 2.0698 0.2482 C 0 0 0 0 0 0 3.9939 2.7420 -0.1114 O 0 0 0 0 0 0 1.8269 2.5222 0.5894 N 0 0 0 0 0 0 -1.0078 2.8637 1.7306 C 0 0 0 0 0 0 -1.1810 -2.5484 2.3306 H 0 0 0 0 0 0 0.2349 -2.7148 3.3755 H 0 0 0 0 0 0 -1.1489 -1.7644 3.9124 H 0 0 0 0 0 0 -1.7030 0.4249 2.8054 H 0 0 0 0 0 0 1.9072 -1.7511 1.8546 H 0 0 0 0 0 0 6.9701 -0.0922 1.0513 H 0 0 0 0 0 0 6.5158 -0.4551 2.6951 H 0 0 0 0 0 0 6.6099 -2.9237 2.1778 H 0 0 0 0 0 0 7.1359 -2.5478 0.5474 H 0 0 0 0 0 0 8.9294 -4.0957 1.6882 H 0 0 0 0 0 0 10.2680 -3.1682 2.3352 H 0 0 0 0 0 0 2.8346 -4.5403 -1.5998 H 0 0 0 0 0 0 1.4020 -3.9443 -0.8101 H 0 0 0 0 0 0 -0.4735 -3.9768 -2.2065 H 0 0 0 0 0 0 -1.5349 -3.7600 -4.4316 H 0 0 0 0 0 0 -0.1554 -3.1909 -6.4189 H 0 0 0 0 0 0 2.2576 -2.8386 -6.2002 H 0 0 0 0 0 0 5.5556 -2.8978 -4.6673 H 0 0 0 0 0 0 4.3968 -3.7981 -5.6371 H 0 0 0 0 0 0 4.3150 -2.0218 -5.5550 H 0 0 0 0 0 0 1.5015 3.4750 0.4929 H 0 0 0 0 0 0 -0.4954 3.6603 2.2704 H 0 0 0 0 0 0 -1.1619 3.1852 0.6999 H 0 0 0 0 0 0 -1.9889 2.7257 2.1869 H 0 0 0 0 0 0 4.2924 0.4556 1.4984 N 0 3 0 0 0 0 3.9805 0.6028 2.4483 H 0 0 0 0 0 0 4.9156 1.2132 1.2340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 36 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 62 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02138806 > 8_S_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_R_62_11_15_14 > -51.1589 > 0.000113147 > 1 > 8_S_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_R_62_11_15_14 $$$$ ZINC02138807 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.6676 -0.8032 -4.0035 C 0 0 0 0 0 0 3.4250 -0.4519 -2.5492 C 0 0 0 0 0 0 4.3075 -0.9473 -1.5558 C 0 0 0 0 0 0 4.1143 -0.6346 -0.1907 C 0 0 0 0 0 0 3.0173 0.1780 0.1381 C 0 0 0 0 0 0 2.1416 0.6608 -0.8284 C 0 0 0 0 0 0 2.3261 0.3635 -2.1918 C 0 0 0 0 0 0 1.0728 1.5106 -0.1793 C 0 0 2 0 0 0 0.9764 2.9572 -0.7583 C 0 0 1 0 0 0 1.7410 3.1479 -1.5126 H 0 0 0 0 0 0 -0.4389 3.0759 -1.3395 C 0 0 1 0 0 0 -0.4330 3.4978 -2.3460 H 0 0 0 0 0 0 -1.0044 1.6346 -1.3415 C 0 0 2 0 0 0 -0.6768 1.1868 -2.2816 H 0 0 0 0 0 0 -2.5421 1.4390 -1.2621 C 0 0 0 0 0 0 -3.0907 0.0965 -1.8120 C 0 0 0 0 0 0 -2.7194 -1.1521 -1.0049 C 0 0 0 0 0 0 -1.5677 -1.3202 -0.6125 O 0 0 0 0 0 0 -3.6698 -2.0368 -0.7429 N 0 0 0 0 0 0 -1.0898 4.0973 -0.4054 C 0 0 0 0 0 0 -2.2894 4.3444 -0.4547 O 0 0 0 0 0 0 -0.1919 4.6513 0.4153 N 0 0 0 0 0 0 1.0098 4.0808 0.2763 C 0 0 0 0 0 0 2.0416 4.3702 0.8722 O 0 0 0 0 0 0 -0.5265 5.6023 1.4829 C 0 0 0 0 0 0 -1.3801 4.9909 2.5886 C 0 0 0 0 0 0 -2.7832 5.1354 2.5495 C 0 0 0 0 0 0 -3.5852 4.5691 3.5563 C 0 0 0 0 0 0 -2.9853 3.8562 4.6093 C 0 0 0 0 0 0 -1.5858 3.7114 4.6565 C 0 0 0 0 0 0 -0.7686 4.2801 3.6478 C 0 0 0 0 0 0 0.6052 4.1768 3.6300 O 0 0 0 0 0 0 1.2543 3.6234 4.7650 C 0 0 0 0 0 0 1.4636 1.3029 1.2948 C 0 0 0 0 0 0 0.6776 1.5359 2.2050 O 0 0 0 0 0 0 2.6021 0.6149 1.3981 N 0 0 0 0 0 0 5.0588 -1.1566 0.8742 C 0 0 0 0 0 0 3.2629 -1.7908 -4.2273 H 0 0 0 0 0 0 3.1995 -0.0807 -4.6727 H 0 0 0 0 0 0 4.7359 -0.8164 -4.2241 H 0 0 0 0 0 0 5.1424 -1.5699 -1.8484 H 0 0 0 0 0 0 1.6603 0.7455 -2.9524 H 0 0 0 0 0 0 -2.9052 1.6021 -0.2451 H 0 0 0 0 0 0 -3.0138 2.2214 -1.8598 H 0 0 0 0 0 0 -4.1784 0.1678 -1.8677 H 0 0 0 0 0 0 -2.7541 -0.0513 -2.8393 H 0 0 0 0 0 0 -4.6154 -1.9060 -1.0729 H 0 0 0 0 0 0 -3.4319 -2.8721 -0.2266 H 0 0 0 0 0 0 0.3733 6.0372 1.9232 H 0 0 0 0 0 0 -1.0631 6.4460 1.0457 H 0 0 0 0 0 0 -3.2521 5.6816 1.7430 H 0 0 0 0 0 0 -4.6591 4.6874 3.5240 H 0 0 0 0 0 0 -3.5989 3.4260 5.3879 H 0 0 0 0 0 0 -1.1632 3.1607 5.4828 H 0 0 0 0 0 0 2.3334 3.6844 4.6246 H 0 0 0 0 0 0 1.0079 4.1731 5.6745 H 0 0 0 0 0 0 0.9988 2.5714 4.8962 H 0 0 0 0 0 0 3.0332 0.3185 2.2630 H 0 0 0 0 0 0 4.5287 -1.8064 1.5710 H 0 0 0 0 0 0 5.8745 -1.7309 0.4332 H 0 0 0 0 0 0 5.4969 -0.3301 1.4346 H 0 0 0 0 0 0 -0.2719 0.9357 -0.2722 N 0 3 0 0 0 0 -0.6850 1.1120 0.6389 H 0 0 0 0 0 0 -0.2821 -0.0763 -0.4017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 36 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 62 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02138807 > 8_R_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_S_62_11_15_14 > -70.823 > 5.96121e-05 > 1 > 8_R_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_S_62_11_15_14 $$$$ ZINC02138809 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.9842 -0.3181 -3.9821 C 0 0 0 0 0 0 3.6013 0.8846 -3.1436 C 0 0 0 0 0 0 4.5154 1.9589 -3.0009 C 0 0 0 0 0 0 4.1869 3.0932 -2.2241 C 0 0 0 0 0 0 2.9287 3.1090 -1.6006 C 0 0 0 0 0 0 2.0273 2.0579 -1.7283 C 0 0 0 0 0 0 2.3385 0.9278 -2.5103 C 0 0 0 0 0 0 0.7613 2.3666 -0.9463 C 0 0 1 0 0 0 0.3196 1.4364 0.2106 C 0 0 1 0 0 0 0.0676 1.9861 1.1198 H 0 0 0 0 0 0 -0.9008 0.6810 -0.3149 C 0 0 1 0 0 0 -1.7033 0.6815 0.4252 H 0 0 0 0 0 0 -1.3550 1.4120 -1.6161 C 0 0 2 0 0 0 -2.3180 1.8787 -1.4011 H 0 0 0 0 0 0 -1.5563 0.5478 -2.8961 C 0 0 0 0 0 0 -2.1453 1.2647 -4.1369 C 0 0 0 0 0 0 -1.1103 2.0252 -4.9712 C 0 0 0 0 0 0 -0.1930 2.6209 -4.4131 O 0 0 0 0 0 0 -1.2330 2.0234 -6.2896 N 0 0 0 0 0 0 -0.3642 -0.7526 -0.4023 C 0 0 0 0 0 0 -1.0083 -1.6573 -0.9230 O 0 0 0 0 0 0 0.8482 -0.8631 0.1502 N 0 0 0 0 0 0 1.3070 0.3315 0.5466 C 0 0 0 0 0 0 2.3890 0.5870 1.0640 O 0 0 0 0 0 0 1.4927 -2.1667 0.3860 C 0 0 0 0 0 0 2.2044 -2.3183 1.7259 C 0 0 0 0 0 0 3.5837 -2.6146 1.7498 C 0 0 0 0 0 0 4.2557 -2.7682 2.9755 C 0 0 0 0 0 0 3.5494 -2.6279 4.1829 C 0 0 0 0 0 0 2.1728 -2.3346 4.1663 C 0 0 0 0 0 0 1.4834 -2.1785 2.9373 C 0 0 0 0 0 0 0.1374 -1.8825 2.8504 O 0 0 0 0 0 0 -0.6404 -1.9675 4.0365 C 0 0 0 0 0 0 1.1145 3.7764 -0.4659 C 0 0 0 0 0 0 0.2709 4.5136 0.0316 O 0 0 0 0 0 0 2.3580 4.1127 -0.8148 N 0 0 0 0 0 0 5.1596 4.2457 -2.0705 C 0 0 0 0 0 0 3.7226 -0.1503 -5.0272 H 0 0 0 0 0 0 5.0575 -0.5045 -3.9257 H 0 0 0 0 0 0 3.4732 -1.2185 -3.6394 H 0 0 0 0 0 0 5.4773 1.9086 -3.4929 H 0 0 0 0 0 0 1.6498 0.1038 -2.6241 H 0 0 0 0 0 0 -0.6299 0.0454 -3.1797 H 0 0 0 0 0 0 -2.2539 -0.2562 -2.6537 H 0 0 0 0 0 0 -2.6057 0.5107 -4.7782 H 0 0 0 0 0 0 -2.9504 1.9426 -3.8500 H 0 0 0 0 0 0 -1.9867 1.5323 -6.7492 H 0 0 0 0 0 0 -0.5503 2.5210 -6.8445 H 0 0 0 0 0 0 0.7648 -2.9787 0.3276 H 0 0 0 0 0 0 2.1997 -2.3431 -0.4252 H 0 0 0 0 0 0 4.1373 -2.7233 0.8287 H 0 0 0 0 0 0 5.3128 -2.9933 2.9901 H 0 0 0 0 0 0 4.0651 -2.7450 5.1252 H 0 0 0 0 0 0 1.6708 -2.2313 5.1158 H 0 0 0 0 0 0 -1.6914 -1.8187 3.7897 H 0 0 0 0 0 0 -0.5490 -2.9481 4.5062 H 0 0 0 0 0 0 -0.3582 -1.1956 4.7535 H 0 0 0 0 0 0 2.8080 4.9979 -0.6256 H 0 0 0 0 0 0 5.3920 4.4105 -1.0179 H 0 0 0 0 0 0 6.0964 4.0451 -2.5919 H 0 0 0 0 0 0 4.7358 5.1624 -2.4811 H 0 0 0 0 0 0 -0.3988 2.5219 -1.8217 N 0 3 0 0 0 0 -0.1149 2.6151 -2.8036 H 0 0 0 0 0 0 -0.8121 3.4030 -1.5354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 36 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 62 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC02138809 > 8_S_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_S_62_11_15_14 > -65.4446 > 0.000101868 > 1 > 8_S_62_34_6_9 > 9_R_23_8_11_10 > 11_S_20_13_9_12 > 13_S_62_11_15_14 $$$$ ZINC02138942 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 5.2814 0.0037 2.9457 C 0 0 0 0 0 0 4.5855 1.2701 2.4880 C 0 0 0 0 0 0 5.2995 2.4953 2.4880 C 0 0 0 0 0 0 4.6862 3.6942 2.0578 C 0 0 0 0 0 0 3.3480 3.6222 1.6392 C 0 0 0 0 0 0 2.6375 2.4267 1.6434 C 0 0 0 0 0 0 3.2375 1.2241 2.0624 C 0 0 0 0 0 0 1.2299 2.6546 1.1438 C 0 0 2 0 0 0 0.8061 1.7499 -0.0477 C 0 0 1 0 0 0 1.4760 0.8978 -0.1687 H 0 0 0 0 0 0 -0.6114 1.2738 0.2708 C 0 0 1 0 0 0 -0.6509 0.1862 0.3505 H 0 0 0 0 0 0 -1.0290 1.9818 1.5763 C 0 0 1 0 0 0 -1.5871 2.8893 1.3268 H 0 0 0 0 0 0 -1.9330 1.1340 2.5109 C 0 0 0 0 0 0 -2.2732 1.8434 3.8256 C 0 0 0 0 0 0 -1.4376 2.5754 4.3451 O 0 0 0 0 0 0 -3.4649 1.6477 4.3711 N 0 0 0 0 0 0 -1.4078 1.7396 -0.9441 C 0 0 0 0 0 0 -2.6207 1.5687 -1.0096 O 0 0 0 0 0 0 -0.6279 2.3489 -1.8417 N 0 0 0 0 0 0 0.6376 2.4281 -1.4065 C 0 0 0 0 0 0 1.5848 2.9805 -1.9566 O 0 0 0 0 0 0 -1.1190 2.7518 -3.1700 C 0 0 0 0 0 0 -0.1710 2.4766 -4.3327 C 0 0 0 0 0 0 0.2609 3.5480 -5.1430 C 0 0 0 0 0 0 1.1257 3.3151 -6.2271 C 0 0 0 0 0 0 1.5608 2.0079 -6.5065 C 0 0 0 0 0 0 1.1317 0.9339 -5.7041 C 0 0 0 0 0 0 0.2584 1.1551 -4.6093 C 0 0 0 0 0 0 -0.1917 0.1470 -3.7799 O 0 0 0 0 0 0 -0.0035 -1.1955 -4.2059 C 0 0 0 0 0 0 1.3020 4.1794 0.9116 C 0 0 0 0 0 0 0.3066 4.8457 0.6524 O 0 0 0 0 0 0 2.5216 4.6494 1.1792 N 0 0 0 0 0 0 5.4494 5.0042 2.0444 C 0 0 0 0 0 0 5.2942 -0.0502 4.0348 H 0 0 0 0 0 0 4.7836 -0.8880 2.5636 H 0 0 0 0 0 0 6.3138 -0.0165 2.5935 H 0 0 0 0 0 0 6.3307 2.5103 2.8152 H 0 0 0 0 0 0 2.7011 0.2857 2.0538 H 0 0 0 0 0 0 -2.8577 0.8836 1.9864 H 0 0 0 0 0 0 -1.4529 0.1853 2.7556 H 0 0 0 0 0 0 -4.1595 1.0500 3.9462 H 0 0 0 0 0 0 -3.6797 2.1201 5.2393 H 0 0 0 0 0 0 -2.0590 2.2495 -3.4074 H 0 0 0 0 0 0 -1.3529 3.8163 -3.1320 H 0 0 0 0 0 0 -0.0666 4.5568 -4.9376 H 0 0 0 0 0 0 1.4551 4.1388 -6.8445 H 0 0 0 0 0 0 2.2257 1.8282 -7.3390 H 0 0 0 0 0 0 1.4931 -0.0523 -5.9512 H 0 0 0 0 0 0 -0.4112 -1.3603 -5.2046 H 0 0 0 0 0 0 1.0515 -1.4717 -4.1964 H 0 0 0 0 0 0 -0.5254 -1.8666 -3.5240 H 0 0 0 0 0 0 2.8138 5.6142 1.0997 H 0 0 0 0 0 0 4.9720 5.7334 2.6994 H 0 0 0 0 0 0 6.4765 4.8680 2.3854 H 0 0 0 0 0 0 5.4843 5.4147 1.0347 H 0 0 0 0 0 0 0.2299 2.4545 2.2008 N 0 3 0 0 0 0 0.0646 3.3241 2.6986 H 0 0 0 0 0 0 0.5801 1.7814 2.8655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 35 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 59 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02138942 > 8_R_59_33_6_9 > 9_R_22_8_11_10 > 11_S_19_13_9_12 > 13_R_59_11_15_14 > -60.8925 > 9.63548e-05 > 1 > 8_R_59_33_6_9 > 9_R_22_8_11_10 > 11_S_19_13_9_12 > 13_R_59_11_15_14 $$$$ ZINC02138945 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.6691 11.2796 0.3704 C 0 0 0 0 0 0 -1.0577 9.9556 -0.0426 C 0 0 0 0 0 0 0.0279 9.9433 -0.9544 C 0 0 0 0 0 0 0.6307 8.7274 -1.3493 C 0 0 0 0 0 0 0.1096 7.5410 -0.8082 C 0 0 0 0 0 0 -0.9612 7.5413 0.0792 C 0 0 0 0 0 0 -1.5620 8.7467 0.4905 C 0 0 0 0 0 0 -1.2888 6.1236 0.4978 C 0 0 2 0 0 0 -1.2875 5.9117 2.0409 C 0 0 1 0 0 0 -0.8114 6.7383 2.5702 H 0 0 0 0 0 0 -2.7622 5.7334 2.4369 C 0 0 1 0 0 0 -3.0796 6.4535 3.1931 H 0 0 0 0 0 0 -3.5736 5.8844 1.1216 C 0 0 2 0 0 0 -3.8627 6.9351 1.0594 H 0 0 0 0 0 0 -4.8868 5.0645 0.9501 C 0 0 0 0 0 0 -5.5998 5.3454 -0.3762 C 0 0 0 0 0 0 -4.9602 5.7912 -1.3242 O 0 0 0 0 0 0 -6.8963 5.0879 -0.4677 N 0 0 0 0 0 0 -2.7798 4.3385 3.0518 C 0 0 0 0 0 0 -3.8125 3.8665 3.5142 O 0 0 0 0 0 0 -1.5767 3.7559 2.9815 N 0 0 0 0 0 0 -0.6569 4.6016 2.5102 C 0 0 0 0 0 0 0.5481 4.3933 2.4174 O 0 0 0 0 0 0 -1.2902 2.3261 3.1822 C 0 0 0 0 0 0 -2.4186 1.3586 2.8258 C 0 0 0 0 0 0 -2.8469 0.4362 3.8045 C 0 0 0 0 0 0 -3.8764 -0.4787 3.5240 C 0 0 0 0 0 0 -4.4857 -0.4774 2.2584 C 0 0 0 0 0 0 -4.0637 0.4352 1.2743 C 0 0 0 0 0 0 -3.0214 1.3601 1.5389 C 0 0 0 0 0 0 -2.5932 2.2775 0.5958 O 0 0 0 0 0 0 -2.7627 1.9001 -0.7682 C 0 0 0 0 0 0 -0.2671 5.3735 -0.3792 C 0 0 0 0 0 0 -0.3451 4.1688 -0.5828 O 0 0 0 0 0 0 0.5204 6.2266 -1.0361 N 0 0 0 0 0 0 1.7985 8.7096 -2.3162 C 0 0 0 0 0 0 -1.6865 11.9763 -0.4689 H 0 0 0 0 0 0 -2.6941 11.1550 0.7205 H 0 0 0 0 0 0 -1.0853 11.7314 1.1733 H 0 0 0 0 0 0 0.4041 10.8787 -1.3469 H 0 0 0 0 0 0 -2.3780 8.7655 1.1984 H 0 0 0 0 0 0 -4.6938 3.9910 0.9914 H 0 0 0 0 0 0 -5.5671 5.2871 1.7746 H 0 0 0 0 0 0 -7.4199 4.7087 0.3089 H 0 0 0 0 0 0 -7.3658 5.2724 -1.3440 H 0 0 0 0 0 0 -1.0018 2.1888 4.2252 H 0 0 0 0 0 0 -0.4234 2.0200 2.5923 H 0 0 0 0 0 0 -2.3893 0.4242 4.7833 H 0 0 0 0 0 0 -4.1986 -1.1806 4.2805 H 0 0 0 0 0 0 -5.2785 -1.1794 2.0429 H 0 0 0 0 0 0 -4.5652 0.4038 0.3196 H 0 0 0 0 0 0 -2.4258 0.8776 -0.9483 H 0 0 0 0 0 0 -2.1755 2.5498 -1.4147 H 0 0 0 0 0 0 -3.8040 1.9933 -1.0786 H 0 0 0 0 0 0 1.2438 5.9708 -1.6949 H 0 0 0 0 0 0 1.5391 8.1588 -3.2207 H 0 0 0 0 0 0 2.0856 9.7202 -2.6094 H 0 0 0 0 0 0 2.6670 8.2354 -1.8579 H 0 0 0 0 0 0 -2.6011 5.6681 0.0287 N 0 3 0 0 0 0 -2.4832 4.6783 -0.1683 H 0 0 0 0 0 0 -2.8933 6.1192 -0.8324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 35 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 59 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC02138945 > 8_R_59_33_6_9 > 9_R_22_8_11_10 > 11_S_19_13_9_12 > 13_S_59_11_15_14 > -65.3461 > 8.10679e-05 > 1 > 8_R_59_33_6_9 > 9_R_22_8_11_10 > 11_S_19_13_9_12 > 13_S_59_11_15_14 $$$$ ZINC02144108 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.2104 1.6808 -2.2634 C 0 0 0 0 0 0 0.1142 0.8890 -0.9700 C 0 0 0 0 0 0 1.0897 -0.0937 -0.7022 C 0 0 0 0 0 0 1.0220 -0.8640 0.4725 C 0 0 0 0 0 0 -0.0244 -0.6587 1.3892 C 0 0 0 0 0 0 -1.0055 0.3229 1.1405 C 0 0 0 0 0 0 -0.9308 1.1101 -0.0350 C 0 0 0 0 0 0 -1.9520 2.0603 -0.2788 N 0 0 0 0 0 0 -1.8043 3.3915 -0.2368 C 0 0 0 0 0 0 -0.7201 3.9583 -0.1027 O 0 0 0 0 0 0 -3.0854 4.2174 -0.3697 C 0 0 0 0 0 0 -2.9539 5.4707 0.3858 N 0 0 0 0 0 0 -2.6813 6.6565 -0.1949 C 0 0 0 0 0 0 -2.5074 6.7871 -1.4076 O 0 0 0 0 0 0 -2.6473 7.7566 0.7735 C 0 0 0 0 0 0 -2.3094 9.0178 0.4258 C 0 0 0 0 0 0 -2.2734 10.2239 1.2720 C 0 0 0 0 0 0 -1.2835 11.1907 1.0117 C 0 0 0 0 0 0 -1.1846 12.3484 1.8038 C 0 0 0 0 0 0 -2.0791 12.5596 2.8803 C 0 0 0 0 0 0 -3.0768 11.5980 3.1535 C 0 0 0 0 0 0 -3.1666 10.4370 2.3450 C 0 0 0 0 0 0 -3.9210 11.8617 4.2135 O 0 0 0 0 0 0 -4.9011 10.8934 4.5563 C 0 0 0 0 0 0 -2.0433 13.6663 3.7003 O 0 0 0 0 0 0 -1.0549 14.6658 3.4600 C 0 0 0 0 0 0 -1.2220 15.7840 4.4908 C 0 0 0 0 0 0 -0.4875 16.7644 4.4909 O 0 0 0 0 0 0 -2.1952 15.6472 5.3838 N 0 0 0 0 0 0 -3.0564 7.1224 2.3698 S 0 0 0 0 0 0 -3.2259 5.5404 1.6878 C 0 0 0 0 0 0 -3.5840 4.5816 2.3730 O 0 0 0 0 0 0 -2.1173 0.5356 2.1546 C 0 0 0 0 0 0 0.6052 2.6775 -2.0646 H 0 0 0 0 0 0 0.8724 1.1929 -2.9786 H 0 0 0 0 0 0 -0.7673 1.7835 -2.7336 H 0 0 0 0 0 0 1.8962 -0.2636 -1.4004 H 0 0 0 0 0 0 1.7739 -1.6141 0.6700 H 0 0 0 0 0 0 -0.0652 -1.2570 2.2877 H 0 0 0 0 0 0 -2.8945 1.7078 -0.2845 H 0 0 0 0 0 0 -3.2665 4.4020 -1.4296 H 0 0 0 0 0 0 -3.9433 3.6458 -0.0115 H 0 0 0 0 0 0 -2.0744 9.1962 -0.6158 H 0 0 0 0 0 0 -0.5841 11.0463 0.2002 H 0 0 0 0 0 0 -0.4083 13.0587 1.5649 H 0 0 0 0 0 0 -3.9400 9.7104 2.5262 H 0 0 0 0 0 0 -4.4449 9.9361 4.8125 H 0 0 0 0 0 0 -5.4555 11.2374 5.4294 H 0 0 0 0 0 0 -5.6184 10.7492 3.7474 H 0 0 0 0 0 0 -0.0506 14.2502 3.5541 H 0 0 0 0 0 0 -1.1662 15.0910 2.4615 H 0 0 0 0 0 0 -2.7625 14.8122 5.3234 H 0 0 0 0 0 0 -2.3388 16.3594 6.0790 H 0 0 0 0 0 0 -3.0843 0.2825 1.7206 H 0 0 0 0 0 0 -1.9727 -0.0830 3.0405 H 0 0 0 0 0 0 -2.1435 1.5773 2.4780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02144108 > -49.5522 > 0.000134275 > 1 $$$$ ZINC02160725 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.4166 -5.8592 -1.2262 C 0 0 0 0 0 0 -6.4919 -4.4419 -1.2162 O 0 0 0 0 0 0 -5.3182 -3.7178 -1.2493 C 0 0 0 0 0 0 -4.0316 -4.3112 -1.2824 C 0 0 0 0 0 0 -2.8746 -3.5122 -1.3144 C 0 0 0 0 0 0 -2.9867 -2.1095 -1.3153 C 0 0 0 0 0 0 -4.2621 -1.5115 -1.2806 C 0 0 0 0 0 0 -5.4341 -2.3082 -1.2479 C 0 0 0 0 0 0 -6.7106 -1.7861 -1.2126 O 0 0 0 0 0 0 -6.8706 -0.3763 -1.2220 C 0 0 0 0 0 0 -1.7434 -1.2461 -1.3431 C 0 0 0 0 0 0 -1.2415 -0.9273 0.0764 C 0 0 0 0 0 0 -0.0481 -0.0753 0.0555 N 0 0 0 0 0 0 1.2061 -0.5362 0.0251 C 0 0 0 0 0 0 1.5556 -1.7086 -0.0367 O 0 0 0 0 0 0 2.2186 0.6056 -0.0277 C 0 0 1 0 0 0 2.8285 0.6154 0.8774 H 0 0 0 0 0 0 3.0659 0.6084 -1.3194 C 0 0 2 0 0 0 2.5721 -0.0127 -2.0721 H 0 0 0 0 0 0 1.6919 2.5485 -1.4399 C 0 0 1 0 0 0 1.3180 1.8444 -0.1053 C 0 0 1 0 0 0 1.4802 2.4858 0.7636 H 0 0 0 0 0 0 -0.0841 1.2583 -0.0221 C 0 0 0 0 0 0 -1.0862 1.9622 -0.0726 O 0 0 0 0 0 0 0.6889 2.5689 -2.5815 C 0 0 0 0 0 0 0.1070 1.4911 -3.2786 C 0 0 0 0 0 0 -0.8324 1.7842 -4.2915 C 0 0 0 0 0 0 -1.1616 3.1250 -4.6065 C 0 0 0 0 0 0 -0.5591 4.1992 -3.9131 C 0 0 0 0 0 0 0.3638 3.8830 -2.9024 C 0 0 0 0 0 0 1.0969 4.7492 -2.0875 N 0 0 0 0 0 0 1.8992 4.0560 -1.2747 C 0 0 0 0 0 0 2.7968 4.5038 -0.5721 O 0 0 0 0 0 0 -1.5795 0.4879 -5.1423 Cl 0 0 0 0 0 0 4.5123 0.0685 -1.1663 C 0 0 0 0 0 0 5.3001 0.1126 -2.4809 C 0 0 0 0 0 0 4.9908 0.9339 -3.3388 O 0 0 0 0 0 0 6.2994 -0.7392 -2.6579 N 0 0 0 0 0 0 -7.4253 -6.2717 -1.2020 H 0 0 0 0 0 0 -5.9326 -6.2267 -2.1320 H 0 0 0 0 0 0 -5.8859 -6.2366 -0.3513 H 0 0 0 0 0 0 -3.9063 -5.3827 -1.2829 H 0 0 0 0 0 0 -1.9034 -3.9853 -1.3360 H 0 0 0 0 0 0 -4.3232 -0.4346 -1.2770 H 0 0 0 0 0 0 -6.4544 0.0662 -2.1279 H 0 0 0 0 0 0 -7.9336 -0.1366 -1.1973 H 0 0 0 0 0 0 -6.4092 0.0831 -0.3469 H 0 0 0 0 0 0 -1.9720 -0.3274 -1.8856 H 0 0 0 0 0 0 -0.9715 -1.7617 -1.9165 H 0 0 0 0 0 0 -1.0284 -1.8564 0.6095 H 0 0 0 0 0 0 -2.0344 -0.4373 0.6457 H 0 0 0 0 0 0 0.3377 0.4605 -3.0514 H 0 0 0 0 0 0 -1.8839 3.3263 -5.3858 H 0 0 0 0 0 0 -0.8123 5.2221 -4.1572 H 0 0 0 0 0 0 1.0626 5.7584 -2.1627 H 0 0 0 0 0 0 5.0631 0.6385 -0.4162 H 0 0 0 0 0 0 4.4769 -0.9626 -0.8080 H 0 0 0 0 0 0 6.5573 -1.4207 -1.9582 H 0 0 0 0 0 0 6.8137 -0.7039 -3.5284 H 0 0 0 0 0 0 2.9901 1.9940 -1.8342 N 0 3 0 0 0 0 3.1753 2.0444 -2.8309 H 0 0 0 0 0 0 3.6730 2.5849 -1.3713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 60 1 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 58 1 0 0 0 38 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC02160725 > 16_R_14_18_21_17 > 18_S_60_16_35_19 > 20_R_60_32_25_21 > 21_S_23_20_16_22 > -37.7051 > 0.000131159 > 1 > 16_R_14_18_21_17 > 18_S_60_16_35_19 > 20_R_60_32_25_21 > 21_S_23_20_16_22 $$$$ ZINC02160757 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 6.0339 7.9791 -4.5279 C 0 0 0 0 0 0 7.2155 8.2139 -3.7873 O 0 0 0 0 0 0 8.3169 7.4869 -4.0107 C 0 0 0 0 0 0 8.3953 6.5349 -4.8024 O 0 0 0 0 0 0 9.4683 7.9724 -3.0953 C 0 0 1 0 0 0 9.1316 8.8966 -2.6202 H 0 0 0 0 0 0 9.6424 6.9666 -1.9321 C 0 0 0 0 0 0 10.8080 7.2476 -1.0639 C 0 0 0 0 0 0 11.0469 6.9674 0.3448 C 0 0 0 0 0 0 10.3159 6.3422 1.3825 C 0 0 0 0 0 0 10.8491 6.2302 2.6836 C 0 0 0 0 0 0 12.1287 6.7432 2.9751 C 0 0 0 0 0 0 12.8799 7.3713 1.9645 C 0 0 0 0 0 0 12.3361 7.4762 0.6724 C 0 0 0 0 0 0 12.7938 8.0171 -0.5124 N 0 0 0 0 0 0 13.6950 8.4637 -0.6151 H 0 0 0 0 0 0 11.8857 7.8846 -1.5489 C 0 0 0 0 0 0 12.0136 8.3269 -2.9878 C 0 0 0 0 0 0 10.7479 8.4138 -3.7596 N 0 0 0 0 0 0 10.7730 9.0616 -4.9632 C 0 0 0 0 0 0 9.7536 9.3153 -5.6051 O 0 0 0 0 0 0 12.1132 9.4604 -5.6303 C 0 0 0 0 0 0 12.1635 9.1239 -7.4233 S 0 0 0 0 0 0 11.5987 7.4721 -7.3255 C 0 0 0 0 0 0 12.0503 6.4928 -6.5352 N 0 0 0 0 0 0 11.1296 5.4801 -6.6280 N 0 0 0 0 0 0 10.1837 5.9326 -7.4573 C 0 0 0 0 0 0 10.4459 7.1586 -7.9677 O 0 0 0 0 0 0 8.9127 5.2308 -7.8168 C 0 0 2 0 0 0 9.1094 4.5447 -8.6418 H 0 0 0 0 0 0 7.7400 6.1706 -8.1523 C 0 0 0 0 0 0 6.4538 5.3899 -8.3486 C 0 0 0 0 0 0 5.5020 5.3112 -7.3087 C 0 0 0 0 0 0 4.3269 4.5557 -7.4825 C 0 0 0 0 0 0 4.0972 3.8792 -8.6953 C 0 0 0 0 0 0 5.0393 3.9634 -9.7377 C 0 0 0 0 0 0 6.2153 4.7183 -9.5670 C 0 0 0 0 0 0 8.5036 5.1472 -5.8370 H 0 0 0 0 0 0 7.8088 3.8969 -6.6975 H 0 0 0 0 0 0 5.2648 8.6924 -4.2309 H 0 0 0 0 0 0 6.2135 8.1010 -5.5967 H 0 0 0 0 0 0 5.6537 6.9742 -4.3423 H 0 0 0 0 0 0 9.7646 5.9518 -2.3122 H 0 0 0 0 0 0 8.7451 6.9624 -1.3115 H 0 0 0 0 0 0 9.3333 5.9460 1.1757 H 0 0 0 0 0 0 10.2737 5.7500 3.4623 H 0 0 0 0 0 0 12.5325 6.6559 3.9735 H 0 0 0 0 0 0 13.8604 7.7668 2.1845 H 0 0 0 0 0 0 12.6796 7.6112 -3.4730 H 0 0 0 0 0 0 12.5152 9.2963 -2.9700 H 0 0 0 0 0 0 12.9738 8.9410 -5.2160 H 0 0 0 0 0 0 12.2787 10.5256 -5.4704 H 0 0 0 0 0 0 7.9581 6.7326 -9.0627 H 0 0 0 0 0 0 7.6016 6.9196 -7.3703 H 0 0 0 0 0 0 5.6513 5.8338 -6.3759 H 0 0 0 0 0 0 3.5900 4.5015 -6.6926 H 0 0 0 0 0 0 3.1895 3.3071 -8.8329 H 0 0 0 0 0 0 4.8504 3.4554 -10.6739 H 0 0 0 0 0 0 6.9191 4.7806 -10.3860 H 0 0 0 0 0 0 8.6333 4.4665 -6.5865 N 0 3 0 0 0 0 9.4533 3.9205 -6.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 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 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 60 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 38 60 1 0 0 0 39 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02160757 > 5_R_19_3_7_6 > 29_S_60_27_31_30 > -57.4125 > 5.98116e-05 > 1 > 5_R_19_3_7_6 > 29_S_60_27_31_30 $$$$ ZINC02161467 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.6982 3.1911 -4.4881 C 0 0 0 0 0 0 -5.3208 2.1324 -5.5352 C 0 0 0 0 0 0 -3.9393 1.4840 -5.2900 C 0 0 1 0 0 0 -3.2271 2.3071 -5.1852 H 0 0 0 0 0 0 -3.8929 0.6931 -3.9625 C 0 0 0 0 0 0 -3.4657 0.6613 -6.5164 C 0 0 1 0 0 0 -3.5963 1.2323 -7.4371 H 0 0 0 0 0 0 -2.0335 0.2324 -6.4267 C 0 0 0 0 0 0 -1.5754 -0.9427 -5.9821 N 0 0 0 0 0 0 -0.2163 -0.7786 -5.8571 N 0 0 0 0 0 0 0.0354 0.4774 -6.2398 C 0 0 0 0 0 0 -1.0629 1.1345 -6.6895 O 0 0 0 0 0 0 1.5062 1.4060 -6.0529 S 0 0 0 0 0 0 1.6129 1.3060 -4.2297 C 0 0 0 0 0 0 0.4047 1.8641 -3.4432 C 0 0 0 0 0 0 -0.5999 2.1890 -4.0784 O 0 0 0 0 0 0 0.4836 1.9779 -2.0864 N 0 0 0 0 0 0 1.4710 1.2019 -1.3108 C 0 0 0 0 0 0 0.7594 0.0249 -0.6684 C 0 0 0 0 0 0 -0.5717 0.0267 -0.4177 C 0 0 0 0 0 0 -0.9053 -1.2546 0.1878 C 0 0 0 0 0 0 -2.0924 -1.8545 0.6695 C 0 0 0 0 0 0 -2.0814 -3.1530 1.2202 C 0 0 0 0 0 0 -0.8779 -3.8815 1.3006 C 0 0 0 0 0 0 0.3200 -3.3120 0.8306 C 0 0 0 0 0 0 0.2952 -2.0170 0.2842 C 0 0 0 0 0 0 1.2658 -1.1919 -0.2483 N 0 0 0 0 0 0 2.2459 -1.4347 -0.3024 H 0 0 0 0 0 0 -1.4403 1.2025 -0.7623 C 0 0 0 0 0 0 -0.6228 2.4508 -1.1996 C 0 0 2 0 0 0 -0.1628 2.8716 -0.3040 H 0 0 0 0 0 0 -1.5446 3.5518 -1.7758 C 0 0 0 0 0 0 -2.7443 3.4089 -2.0218 O 0 0 0 0 0 0 -0.8476 4.6782 -1.9781 O 0 0 0 0 0 0 -1.5070 5.8094 -2.5184 C 0 0 0 0 0 0 -3.8638 -1.1755 -5.8227 H 0 0 0 0 0 0 -5.1741 -0.4940 -6.5912 H 0 0 0 0 0 0 -5.8465 2.7572 -3.4988 H 0 0 0 0 0 0 -4.9277 3.9586 -4.3981 H 0 0 0 0 0 0 -6.6280 3.6932 -4.7585 H 0 0 0 0 0 0 -5.3244 2.6234 -6.5100 H 0 0 0 0 0 0 -6.1052 1.3756 -5.5709 H 0 0 0 0 0 0 -4.0814 1.3485 -3.1116 H 0 0 0 0 0 0 -4.6347 -0.1039 -3.9170 H 0 0 0 0 0 0 -2.9095 0.2561 -3.7830 H 0 0 0 0 0 0 2.5129 1.8414 -3.9279 H 0 0 0 0 0 0 1.7478 0.2558 -3.9688 H 0 0 0 0 0 0 2.3355 0.8454 -1.8671 H 0 0 0 0 0 0 1.8796 1.8325 -0.5195 H 0 0 0 0 0 0 -3.0200 -1.3042 0.6209 H 0 0 0 0 0 0 -2.9987 -3.5900 1.5883 H 0 0 0 0 0 0 -0.8731 -4.8742 1.7272 H 0 0 0 0 0 0 1.2450 -3.8658 0.8944 H 0 0 0 0 0 0 -2.1119 0.8820 -1.5579 H 0 0 0 0 0 0 -2.0654 1.4465 0.0973 H 0 0 0 0 0 0 -2.3230 6.1308 -1.8697 H 0 0 0 0 0 0 -0.8050 6.6370 -2.6187 H 0 0 0 0 0 0 -1.9142 5.5857 -3.5054 H 0 0 0 0 0 0 -4.1762 -0.6266 -6.6145 N 0 3 0 0 0 0 -3.8811 -1.1057 -7.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 59 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02161467 > 3_R_6_2_5_4 > 6_S_59_8_3_7 > 30_R_17_32_29_31 > -37.1821 > 0.000117521 > 1 > 3_R_6_2_5_4 > 6_S_59_8_3_7 > 30_R_17_32_29_31 $$$$ ZINC02192461 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3078 -7.3513 -1.0748 C 0 0 0 0 0 0 -2.7184 -6.1457 -0.3415 C 0 0 0 0 0 0 -1.4000 -5.9349 -0.8250 O 0 0 0 0 0 0 -0.6966 -4.8471 -0.3554 C 0 0 0 0 0 0 0.5714 -4.6158 -0.9239 C 0 0 0 0 0 0 1.3348 -3.4935 -0.5517 C 0 0 0 0 0 0 0.8413 -2.5821 0.4021 C 0 0 0 0 0 0 -0.4104 -2.8271 1.0013 C 0 0 0 0 0 0 -1.1762 -3.9496 0.6301 C 0 0 0 0 0 0 1.5844 -1.3735 0.7200 C 0 0 0 0 0 0 1.2770 -0.0545 0.5379 C 0 0 0 0 0 0 2.4174 0.6218 1.0202 C 0 0 0 0 0 0 3.3671 -0.1761 1.4788 N 0 0 0 0 0 0 2.8434 -1.4082 1.2828 N 0 0 0 0 0 0 3.3450 -2.2502 1.5333 H 0 0 0 0 0 0 2.5843 1.9806 1.0024 O 0 0 0 0 0 0 1.6321 2.7037 0.3077 C 0 0 0 0 0 0 0.5001 2.1489 -0.2164 C 0 0 0 0 0 0 0.1039 0.6761 -0.0469 C 0 0 1 0 0 0 -0.7200 0.6717 0.6671 H 0 0 0 0 0 0 -0.3670 -0.0036 -1.3273 C 0 0 0 0 0 0 0.4519 -0.0024 -2.4753 C 0 0 0 0 0 0 0.0552 -0.7066 -3.6261 C 0 0 0 0 0 0 -1.1550 -1.4336 -3.6342 C 0 0 0 0 0 0 -1.9956 -1.4219 -2.4998 C 0 0 0 0 0 0 -1.5959 -0.6961 -1.3508 C 0 0 0 0 0 0 -3.1516 -2.1728 -2.5736 O 0 0 0 0 0 0 -4.0617 -2.1120 -1.4860 C 0 0 0 0 0 0 -1.5578 -2.1629 -4.7300 O 0 0 0 0 0 0 -0.6267 -3.1225 -5.2410 C 0 0 0 0 0 0 -0.6118 -4.3840 -4.3658 C 0 0 0 0 0 0 0.3005 -5.1988 -4.4454 O 0 0 0 0 0 0 -1.6130 -4.5512 -3.5102 N 0 0 0 0 0 0 -0.4408 2.9503 -0.9341 C 0 0 0 0 0 0 -1.1955 3.6336 -1.4873 N 0 0 0 0 0 0 1.9846 4.0402 0.2092 N 0 0 0 0 0 0 -3.3431 -7.1771 -2.1505 H 0 0 0 0 0 0 -2.7076 -8.2448 -0.9008 H 0 0 0 0 0 0 -4.3226 -7.5583 -0.7352 H 0 0 0 0 0 0 -2.7033 -6.3365 0.7327 H 0 0 0 0 0 0 -3.3394 -5.2676 -0.5266 H 0 0 0 0 0 0 0.9476 -5.2889 -1.6822 H 0 0 0 0 0 0 2.2850 -3.3129 -1.0330 H 0 0 0 0 0 0 -0.7953 -2.1342 1.7349 H 0 0 0 0 0 0 -2.1355 -4.0895 1.1034 H 0 0 0 0 0 0 1.3991 0.5184 -2.4699 H 0 0 0 0 0 0 0.6918 -0.6903 -4.4978 H 0 0 0 0 0 0 -2.2023 -0.6945 -0.4592 H 0 0 0 0 0 0 -4.9436 -2.7074 -1.7219 H 0 0 0 0 0 0 -3.6220 -2.5221 -0.5762 H 0 0 0 0 0 0 -4.3941 -1.0897 -1.2997 H 0 0 0 0 0 0 -0.9467 -3.4085 -6.2430 H 0 0 0 0 0 0 0.3837 -2.7271 -5.3413 H 0 0 0 0 0 0 -2.2816 -3.7934 -3.4216 H 0 0 0 0 0 0 -1.5731 -5.3108 -2.8462 H 0 0 0 0 0 0 1.4398 4.7312 -0.2913 H 0 0 0 0 0 0 2.8572 4.3728 0.5990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02192461 > 19_R_11_18_21_20 > 25.2939 > 0.000128873 > 1 > 19_R_11_18_21_20 $$$$ ZINC02192461 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.9725 -7.8729 1.2543 C 0 0 0 0 0 0 -2.4192 -6.4635 1.4706 C 0 0 0 0 0 0 -1.1752 -6.3641 0.7935 O 0 0 0 0 0 0 -0.5012 -5.1634 0.8349 C 0 0 0 0 0 0 0.7165 -5.0913 0.1298 C 0 0 0 0 0 0 1.4650 -3.8985 0.1026 C 0 0 0 0 0 0 1.0015 -2.7525 0.7784 C 0 0 0 0 0 0 -0.2107 -2.8206 1.4952 C 0 0 0 0 0 0 -0.9583 -4.0142 1.5266 C 0 0 0 0 0 0 1.7601 -1.5029 0.7277 C 0 0 0 0 0 0 1.2901 -0.1906 0.4093 C 0 0 0 0 0 0 2.4045 0.5641 0.5624 C 0 0 0 0 0 0 3.4625 -0.2214 0.9205 N 0 0 0 0 0 0 3.0659 -1.5107 1.0175 N 0 0 0 0 0 0 4.4110 0.0811 1.0952 H 0 0 0 0 0 0 2.4155 1.9089 0.3952 O 0 0 0 0 0 0 1.2089 2.5521 0.2051 C 0 0 0 0 0 0 0.0416 1.8742 0.0244 C 0 0 0 0 0 0 -0.0474 0.3460 -0.0130 C 0 0 1 0 0 0 -0.8176 0.0589 0.7030 H 0 0 0 0 0 0 -0.4214 -0.2046 -1.3849 C 0 0 0 0 0 0 0.1608 0.3241 -2.5555 C 0 0 0 0 0 0 -0.1882 -0.1900 -3.8171 C 0 0 0 0 0 0 -1.1154 -1.2545 -3.9276 C 0 0 0 0 0 0 -1.6839 -1.8062 -2.7581 C 0 0 0 0 0 0 -1.3390 -1.2697 -1.4931 C 0 0 0 0 0 0 -2.5681 -2.8517 -2.9246 O 0 0 0 0 0 0 -2.8403 -3.6742 -1.8000 C 0 0 0 0 0 0 -1.5024 -1.8119 -5.1268 O 0 0 0 0 0 0 -0.9496 -1.2927 -6.3341 C 0 0 0 0 0 0 -1.5327 -2.0685 -7.5168 C 0 0 0 0 0 0 -1.2097 -1.8093 -8.6699 O 0 0 0 0 0 0 -2.4024 -3.0331 -7.2404 N 0 0 0 0 0 0 -1.2014 2.5610 -0.1286 C 0 0 0 0 0 0 -2.1956 3.1472 -0.2258 N 0 0 0 0 0 0 1.3483 3.9291 0.2278 N 0 0 0 0 0 0 -3.1205 -8.0750 0.1933 H 0 0 0 0 0 0 -2.2865 -8.6245 1.6454 H 0 0 0 0 0 0 -3.9311 -7.9987 1.7576 H 0 0 0 0 0 0 -2.2872 -6.2803 2.5381 H 0 0 0 0 0 0 -3.1255 -5.7291 1.0802 H 0 0 0 0 0 0 1.0784 -5.9611 -0.3986 H 0 0 0 0 0 0 2.3964 -3.8560 -0.4436 H 0 0 0 0 0 0 -0.5660 -1.9539 2.0317 H 0 0 0 0 0 0 -1.8791 -4.0218 2.0889 H 0 0 0 0 0 0 0.8835 1.1254 -2.4956 H 0 0 0 0 0 0 0.2765 0.2475 -4.6870 H 0 0 0 0 0 0 -1.7710 -1.6717 -0.5906 H 0 0 0 0 0 0 -3.4135 -4.5443 -2.1193 H 0 0 0 0 0 0 -1.9191 -4.0376 -1.3442 H 0 0 0 0 0 0 -3.4323 -3.1472 -1.0513 H 0 0 0 0 0 0 -1.1959 -0.2365 -6.4521 H 0 0 0 0 0 0 0.1357 -1.4033 -6.3438 H 0 0 0 0 0 0 -2.6204 -3.1895 -6.2650 H 0 0 0 0 0 0 -2.8107 -3.5686 -7.9869 H 0 0 0 0 0 0 0.5751 4.5706 0.0990 H 0 0 0 0 0 0 2.2521 4.3633 0.3593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02192461 > 19_R_11_18_21_20 > 29.2099 > 0.000128172 > 1 > 19_R_11_18_21_20 $$$$ ZINC02192462 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.0306 7.3416 -5.1832 C 0 0 0 0 0 0 0.9488 5.8933 -4.6988 C 0 0 0 0 0 0 2.2705 5.3852 -4.5830 O 0 0 0 0 0 0 2.4364 4.1294 -4.0436 C 0 0 0 0 0 0 3.7545 3.7306 -3.7452 C 0 0 0 0 0 0 4.0120 2.4812 -3.1481 C 0 0 0 0 0 0 2.9505 1.6060 -2.8475 C 0 0 0 0 0 0 1.6343 1.9836 -3.1776 C 0 0 0 0 0 0 1.3734 3.2356 -3.7657 C 0 0 0 0 0 0 3.1988 0.3502 -2.1612 C 0 0 0 0 0 0 3.0781 -0.0004 -0.8458 C 0 0 0 0 0 0 3.4583 -1.3595 -0.8305 C 0 0 0 0 0 0 3.7950 -1.8419 -2.0150 N 0 0 0 0 0 0 3.6313 -0.7752 -2.8303 N 0 0 0 0 0 0 3.8058 -0.8287 -3.8253 H 0 0 0 0 0 0 3.4842 -2.1524 0.2850 O 0 0 0 0 0 0 2.9943 -1.5897 1.4489 C 0 0 0 0 0 0 2.5928 -0.2886 1.5462 C 0 0 0 0 0 0 2.6817 0.7322 0.4033 C 0 0 2 0 0 0 3.4779 1.4208 0.6875 H 0 0 0 0 0 0 1.4117 1.5449 0.1817 C 0 0 0 0 0 0 0.1596 0.9050 0.0884 C 0 0 0 0 0 0 -1.0012 1.6556 -0.1703 C 0 0 0 0 0 0 -0.9237 3.0577 -0.3563 C 0 0 0 0 0 0 0.3292 3.7050 -0.2715 C 0 0 0 0 0 0 1.4896 2.9429 0.0126 C 0 0 0 0 0 0 0.3424 5.0677 -0.4903 O 0 0 0 0 0 0 1.5992 5.7216 -0.5850 C 0 0 0 0 0 0 -2.0126 3.8545 -0.6346 O 0 0 0 0 0 0 -3.2935 3.2429 -0.7680 C 0 0 0 0 0 0 -4.3259 4.3272 -1.0823 C 0 0 0 0 0 0 -5.4909 4.0437 -1.3333 O 0 0 0 0 0 0 -3.9060 5.5870 -1.0716 N 0 0 0 0 0 0 2.0891 0.2276 2.7802 C 0 0 0 0 0 0 1.7031 0.6146 3.8018 N 0 0 0 0 0 0 2.9575 -2.5143 2.4803 N 0 0 0 0 0 0 0.0360 7.7748 -5.2888 H 0 0 0 0 0 0 1.5921 7.9566 -4.4798 H 0 0 0 0 0 0 1.5275 7.4012 -6.1517 H 0 0 0 0 0 0 0.3749 5.2995 -5.4118 H 0 0 0 0 0 0 0.4387 5.8582 -3.7342 H 0 0 0 0 0 0 4.5731 4.4023 -3.9586 H 0 0 0 0 0 0 5.0261 2.2035 -2.8996 H 0 0 0 0 0 0 0.8126 1.3230 -2.9409 H 0 0 0 0 0 0 0.3463 3.4921 -3.9753 H 0 0 0 0 0 0 0.0847 -0.1677 0.1995 H 0 0 0 0 0 0 -1.9400 1.1274 -0.2333 H 0 0 0 0 0 0 2.4589 3.4126 0.0716 H 0 0 0 0 0 0 1.4410 6.7683 -0.8442 H 0 0 0 0 0 0 2.1337 5.6941 0.3652 H 0 0 0 0 0 0 2.2231 5.2822 -1.3642 H 0 0 0 0 0 0 -3.2930 2.5121 -1.5781 H 0 0 0 0 0 0 -3.5838 2.7417 0.1565 H 0 0 0 0 0 0 -2.9300 5.7457 -0.8592 H 0 0 0 0 0 0 -4.5539 6.3310 -1.2662 H 0 0 0 0 0 0 3.2628 -3.4672 2.3299 H 0 0 0 0 0 0 2.6216 -2.3063 3.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02192462 > 19_S_11_18_21_20 > 28.094 > 0.000100028 > 1 > 19_S_11_18_21_20 $$$$ ZINC02192462 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.9178 7.1119 -6.2614 C 0 0 0 0 0 0 1.7119 5.6593 -5.8288 C 0 0 0 0 0 0 2.6985 5.3382 -4.8594 O 0 0 0 0 0 0 2.6825 4.0768 -4.3062 C 0 0 0 0 0 0 3.6462 3.8064 -3.3148 C 0 0 0 0 0 0 3.6901 2.5528 -2.6755 C 0 0 0 0 0 0 2.7699 1.5439 -3.0246 C 0 0 0 0 0 0 1.8155 1.8001 -4.0289 C 0 0 0 0 0 0 1.7662 3.0566 -4.6644 C 0 0 0 0 0 0 2.7934 0.2554 -2.3347 C 0 0 0 0 0 0 2.7787 0.0066 -0.9274 C 0 0 0 0 0 0 2.8480 -1.3447 -0.8688 C 0 0 0 0 0 0 2.8810 -1.8715 -2.1285 N 0 0 0 0 0 0 2.8394 -0.8772 -3.0446 N 0 0 0 0 0 0 2.9281 -2.8505 -2.3752 H 0 0 0 0 0 0 2.8866 -2.0334 0.2975 O 0 0 0 0 0 0 2.9655 -1.3191 1.4763 C 0 0 0 0 0 0 2.8867 0.0401 1.5144 C 0 0 0 0 0 0 2.6895 0.9090 0.2693 C 0 0 2 0 0 0 3.5037 1.6340 0.2598 H 0 0 0 0 0 0 1.3617 1.6581 0.2609 C 0 0 0 0 0 0 0.1621 0.9908 0.5822 C 0 0 0 0 0 0 -1.0620 1.6824 0.5628 C 0 0 0 0 0 0 -1.1071 3.0529 0.2092 C 0 0 0 0 0 0 0.0883 3.7246 -0.1312 C 0 0 0 0 0 0 1.3183 3.0216 -0.0965 C 0 0 0 0 0 0 -0.0231 5.0554 -0.4791 O 0 0 0 0 0 0 1.1066 5.6958 -1.0525 C 0 0 0 0 0 0 -2.2677 3.7941 0.1644 O 0 0 0 0 0 0 -3.5018 3.1561 0.4852 C 0 0 0 0 0 0 -4.6319 4.1801 0.3630 C 0 0 0 0 0 0 -5.7985 3.8690 0.5709 O 0 0 0 0 0 0 -4.2944 5.4185 0.0228 N 0 0 0 0 0 0 3.0056 0.7565 2.7444 C 0 0 0 0 0 0 3.1289 1.3065 3.7563 N 0 0 0 0 0 0 3.1316 -2.1487 2.5719 N 0 0 0 0 0 0 1.1807 7.4053 -7.0088 H 0 0 0 0 0 0 1.8231 7.7886 -5.4120 H 0 0 0 0 0 0 2.9088 7.2527 -6.6934 H 0 0 0 0 0 0 1.8013 5.0019 -6.6951 H 0 0 0 0 0 0 0.7117 5.5403 -5.4090 H 0 0 0 0 0 0 4.3550 4.5740 -3.0409 H 0 0 0 0 0 0 4.4358 2.3636 -1.9183 H 0 0 0 0 0 0 1.1120 1.0269 -4.3026 H 0 0 0 0 0 0 1.0128 3.2109 -5.4212 H 0 0 0 0 0 0 0.1715 -0.0589 0.8391 H 0 0 0 0 0 0 -1.9557 1.1348 0.8185 H 0 0 0 0 0 0 2.2426 3.5157 -0.3512 H 0 0 0 0 0 0 0.8310 6.7038 -1.3619 H 0 0 0 0 0 0 1.9238 5.7836 -0.3358 H 0 0 0 0 0 0 1.4557 5.1653 -1.9384 H 0 0 0 0 0 0 -3.7016 2.3299 -0.1987 H 0 0 0 0 0 0 -3.4870 2.7711 1.5059 H 0 0 0 0 0 0 -3.3115 5.6001 -0.1336 H 0 0 0 0 0 0 -5.0044 6.1245 -0.0673 H 0 0 0 0 0 0 3.1767 -3.1536 2.4678 H 0 0 0 0 0 0 3.2048 -1.8087 3.5232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02192462 > 19_S_11_18_21_20 > 28.7302 > 8.91158e-05 > 1 > 19_S_11_18_21_20 $$$$ ZINC02193238 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.3631 4.2904 4.2438 C 0 0 0 0 0 0 2.4818 3.7859 5.3853 C 0 0 0 0 0 0 3.1756 3.3064 6.5958 C 0 0 0 0 0 0 4.5838 3.3134 6.7400 C 0 0 0 0 0 0 5.1848 2.8454 7.9244 C 0 0 0 0 0 0 4.3828 2.3668 8.9771 C 0 0 0 0 0 0 2.9828 2.3596 8.8409 C 0 0 0 0 0 0 2.3775 2.8276 7.6570 C 0 0 0 0 0 0 1.0067 2.8008 7.5680 O 0 0 0 0 0 0 0.3161 3.2234 6.4721 C 0 0 0 0 0 0 -0.9105 3.1344 6.4360 O 0 0 0 0 0 0 1.1256 3.7626 5.3314 C 0 0 0 0 0 0 0.3084 4.2881 4.1488 C 0 0 0 0 0 0 0.0619 3.2053 3.0775 C 0 0 0 0 0 0 -0.7032 3.7159 1.8459 C 0 0 0 0 0 0 -0.9503 4.9182 1.7583 O 0 0 0 0 0 0 -1.0806 2.8358 0.8888 N 0 0 0 0 0 0 -0.7426 1.4073 0.8579 C 0 0 0 0 0 0 0.1627 1.1007 -0.3503 C 0 0 0 0 0 0 -0.4230 1.6003 -1.6081 N 0 0 0 0 0 0 -0.9021 2.9961 -1.5681 C 0 0 0 0 0 0 -1.7804 3.2584 -0.3302 C 0 0 0 0 0 0 -1.1555 0.4803 -2.7118 S 0 0 0 0 0 0 -1.4078 1.2045 -3.9657 O 0 0 0 0 0 0 -0.3366 -0.7407 -2.6996 O 0 0 0 0 0 0 -2.7312 0.1131 -1.9411 C 0 0 0 0 0 0 -2.8377 -0.9712 -1.0502 C 0 0 0 0 0 0 -4.0723 -1.2500 -0.4297 C 0 0 0 0 0 0 -5.2087 -0.4461 -0.7039 C 0 0 0 0 0 0 -5.0858 0.6287 -1.6090 C 0 0 0 0 0 0 -3.8539 0.9094 -2.2321 C 0 0 0 0 0 0 -6.4498 -0.6424 -0.1413 O 0 0 0 0 0 0 -6.6164 -1.7287 0.7584 C 0 0 0 0 0 0 4.9512 1.9101 10.1293 O 0 0 0 0 0 0 3.9394 5.1581 4.5662 H 0 0 0 0 0 0 4.0585 3.5097 3.9346 H 0 0 0 0 0 0 2.8130 4.5793 3.3512 H 0 0 0 0 0 0 5.2242 3.6777 5.9514 H 0 0 0 0 0 0 6.2613 2.8598 8.0130 H 0 0 0 0 0 0 2.3671 1.9932 9.6496 H 0 0 0 0 0 0 0.7983 5.1587 3.7147 H 0 0 0 0 0 0 -0.6484 4.6816 4.4974 H 0 0 0 0 0 0 -0.5081 2.3946 3.5324 H 0 0 0 0 0 0 1.0152 2.7941 2.7448 H 0 0 0 0 0 0 -1.6692 0.8377 0.7887 H 0 0 0 0 0 0 -0.2555 1.0490 1.7630 H 0 0 0 0 0 0 0.3569 0.0298 -0.4215 H 0 0 0 0 0 0 1.1354 1.5749 -0.2134 H 0 0 0 0 0 0 -0.0357 3.6585 -1.5498 H 0 0 0 0 0 0 -1.4465 3.2378 -2.4818 H 0 0 0 0 0 0 -2.0674 4.3112 -0.3104 H 0 0 0 0 0 0 -2.7176 2.7075 -0.4016 H 0 0 0 0 0 0 -1.9695 -1.5816 -0.8484 H 0 0 0 0 0 0 -4.1219 -2.0870 0.2499 H 0 0 0 0 0 0 -5.9488 1.2411 -1.8280 H 0 0 0 0 0 0 -3.7617 1.7309 -2.9277 H 0 0 0 0 0 0 -5.9758 -1.6226 1.6349 H 0 0 0 0 0 0 -7.6489 -1.7518 1.1067 H 0 0 0 0 0 0 -6.4114 -2.6838 0.2730 H 0 0 0 0 0 0 5.8947 1.9589 10.1454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 12 2 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02193238 > 15.6059 > 0.000114385 > 1 $$$$ ZINC02195813 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.3147 0.4684 -4.6692 C 0 0 0 0 0 0 -7.3458 -0.4286 -3.9160 C 0 0 0 0 0 0 -7.8523 -1.5761 -3.2689 C 0 0 0 0 0 0 -6.9941 -2.4305 -2.5510 C 0 0 0 0 0 0 -5.6134 -2.1577 -2.4539 C 0 0 0 0 0 0 -5.1079 -1.0136 -3.1053 C 0 0 0 0 0 0 -5.9549 -0.1533 -3.8329 C 0 0 0 0 0 0 -5.1875 1.2665 -4.6435 S 0 0 0 0 0 0 -5.9741 2.4600 -4.3041 O 0 0 0 0 0 0 -3.7384 1.2394 -4.3970 O 0 0 0 0 0 0 -5.4512 0.9764 -6.3282 N 0 0 1 0 0 0 -4.6801 0.0565 -7.1852 C 0 0 0 0 0 0 -4.4618 -1.3060 -6.5015 C 0 0 0 0 0 0 -5.4972 -0.1559 -8.4713 C 0 0 0 0 0 0 -3.3314 0.7058 -7.5445 C 0 0 0 0 0 0 -4.7169 -3.0637 -1.7112 C 0 0 0 0 0 0 -3.9218 -2.6717 -0.6026 C 0 0 0 0 0 0 -3.9399 -1.3604 -0.0646 C 0 0 0 0 0 0 -3.1260 -1.0334 1.0372 C 0 0 0 0 0 0 -2.2958 -2.0111 1.6169 C 0 0 0 0 0 0 -2.2752 -3.3208 1.0974 C 0 0 0 0 0 0 -3.0871 -3.6576 -0.0167 C 0 0 0 0 0 0 -3.1141 -4.9578 -0.5843 C 0 0 0 0 0 0 -3.9121 -5.2592 -1.6339 N 0 0 0 0 0 0 -4.6994 -4.3318 -2.1848 N 0 0 0 0 0 0 -2.3227 -5.9358 -0.0965 N 0 0 0 0 0 0 -2.0713 -7.2181 -0.4228 C 0 0 0 0 0 0 -3.1062 -8.1107 -0.7769 C 0 0 0 0 0 0 -2.8151 -9.4516 -1.0915 C 0 0 0 0 0 0 -1.4853 -9.9203 -1.0419 C 0 0 0 0 0 0 -0.4503 -9.0310 -0.6835 C 0 0 0 0 0 0 -0.7431 -7.6892 -0.3724 C 0 0 0 0 0 0 -1.1688 -11.3748 -1.3755 C 0 0 0 0 0 0 -1.1798 -12.2939 -0.1453 C 0 0 0 0 0 0 -0.7686 -13.4441 -0.2261 O 0 0 0 0 0 0 -1.6486 -11.8224 1.0057 N 0 0 0 0 0 0 -8.0567 0.5255 -5.7253 H 0 0 0 0 0 0 -9.3355 0.0910 -4.6037 H 0 0 0 0 0 0 -8.3159 1.4754 -4.2514 H 0 0 0 0 0 0 -8.9055 -1.8134 -3.3194 H 0 0 0 0 0 0 -7.3948 -3.3126 -2.0703 H 0 0 0 0 0 0 -4.0499 -0.7996 -3.0569 H 0 0 0 0 0 0 -6.4151 1.1444 -6.6042 H 0 0 0 0 0 0 -5.4018 -1.7614 -6.1879 H 0 0 0 0 0 0 -3.9738 -2.0091 -7.1776 H 0 0 0 0 0 0 -3.8167 -1.2211 -5.6271 H 0 0 0 0 0 0 -5.6784 0.7859 -8.9915 H 0 0 0 0 0 0 -4.9743 -0.8127 -9.1681 H 0 0 0 0 0 0 -6.4659 -0.6120 -8.2632 H 0 0 0 0 0 0 -2.6962 0.8411 -6.6693 H 0 0 0 0 0 0 -2.7716 0.0924 -8.2512 H 0 0 0 0 0 0 -3.4691 1.6872 -7.9997 H 0 0 0 0 0 0 -4.5791 -0.5988 -0.4858 H 0 0 0 0 0 0 -3.1411 -0.0310 1.4434 H 0 0 0 0 0 0 -1.6791 -1.7537 2.4673 H 0 0 0 0 0 0 -1.6465 -4.0552 1.5731 H 0 0 0 0 0 0 -1.6222 -5.5414 0.5044 H 0 0 0 0 0 0 -4.1312 -7.7707 -0.8162 H 0 0 0 0 0 0 -3.6204 -10.1160 -1.3707 H 0 0 0 0 0 0 0.5736 -9.3748 -0.6462 H 0 0 0 0 0 0 0.0664 -7.0260 -0.1055 H 0 0 0 0 0 0 -1.8890 -11.7536 -2.1016 H 0 0 0 0 0 0 -0.1895 -11.4373 -1.8515 H 0 0 0 0 0 0 -1.9713 -10.8664 1.0449 H 0 0 0 0 0 0 -1.6584 -12.4283 1.8095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02195813 > 11.5404 > 8.02955e-05 > 1 > 11_R_8_12_43 $$$$ ZINC02199684 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.9887 -13.0829 2.0996 C 0 0 0 0 0 0 -2.3607 -12.3595 3.1320 C 0 0 0 0 0 0 -2.3029 -10.9534 3.0736 C 0 0 0 0 0 0 -2.8743 -10.2662 1.9821 C 0 0 0 0 0 0 -3.5015 -10.9936 0.9488 C 0 0 0 0 0 0 -3.5587 -12.3997 1.0079 C 0 0 0 0 0 0 -2.8086 -8.7529 1.9136 C 0 0 0 0 0 0 -1.5590 -8.2654 1.1672 C 0 0 0 0 0 0 -1.5334 -6.8107 1.0911 N 0 0 0 0 0 0 -0.4913 -6.1078 0.6204 C 0 0 0 0 0 0 0.5250 -6.6713 0.2140 O 0 0 0 0 0 0 -0.6971 -4.6629 0.5969 C 0 0 0 0 0 0 0.0474 -3.8902 -0.2233 C 0 0 0 0 0 0 -0.1204 -2.4503 -0.3666 C 0 0 0 0 0 0 -1.2213 -1.8838 -0.9204 C 0 0 0 0 0 0 -1.3770 -0.5045 -0.9785 N 0 0 0 0 0 0 -0.4711 0.2856 -0.4971 C 0 0 0 0 0 0 -0.5882 1.7340 -0.5279 C 0 0 0 0 0 0 0.3706 2.5351 -0.0237 C 0 0 0 0 0 0 1.5613 1.9786 0.5721 C 0 0 0 0 0 0 1.6991 0.6436 0.6168 C 0 0 0 0 0 0 0.7177 -0.2398 0.0997 N 0 0 0 0 0 0 0.9352 -1.5903 0.1874 C 0 0 0 0 0 0 1.9549 -2.0656 0.7009 O 0 0 0 0 0 0 -2.2814 -2.5538 -1.5268 N 0 0 0 0 0 0 -2.1103 -3.5241 -2.6043 C 0 0 0 0 0 0 -2.8127 -4.8513 -2.2810 C 0 0 0 0 0 0 -4.2927 -4.6551 -1.8876 C 0 0 0 0 0 0 -4.4399 -3.5304 -0.8410 C 0 0 0 0 0 0 -3.6814 -2.2557 -1.2387 C 0 0 0 0 0 0 -4.8540 -5.9620 -1.3181 C 0 0 0 0 0 0 -4.3504 -6.4866 -0.3303 O 0 0 0 0 0 0 -5.8987 -6.5094 -1.9241 N 0 0 0 0 0 0 -1.6824 -4.1050 1.4682 C 0 0 0 0 0 0 -2.4553 -3.6615 2.2103 N 0 0 0 0 0 0 -3.0316 -14.1615 2.1446 H 0 0 0 0 0 0 -1.9216 -12.8831 3.9688 H 0 0 0 0 0 0 -1.8166 -10.4059 3.8684 H 0 0 0 0 0 0 -3.9378 -10.4748 0.1073 H 0 0 0 0 0 0 -4.0386 -12.9544 0.2150 H 0 0 0 0 0 0 -2.8246 -8.3490 2.9268 H 0 0 0 0 0 0 -3.7110 -8.3852 1.4236 H 0 0 0 0 0 0 -1.5427 -8.6733 0.1551 H 0 0 0 0 0 0 -0.6593 -8.6254 1.6700 H 0 0 0 0 0 0 -2.4009 -6.3349 1.3039 H 0 0 0 0 0 0 0.8087 -4.3578 -0.8313 H 0 0 0 0 0 0 -1.4592 2.2015 -0.9618 H 0 0 0 0 0 0 0.2466 3.6077 -0.0647 H 0 0 0 0 0 0 2.3291 2.6240 0.9769 H 0 0 0 0 0 0 2.5738 0.1810 1.0548 H 0 0 0 0 0 0 -2.5211 -3.0982 -3.5205 H 0 0 0 0 0 0 -1.0506 -3.6956 -2.7976 H 0 0 0 0 0 0 -2.2756 -5.3554 -1.4819 H 0 0 0 0 0 0 -2.7438 -5.5170 -3.1420 H 0 0 0 0 0 0 -4.8493 -4.3676 -2.7803 H 0 0 0 0 0 0 -4.0789 -3.8702 0.1279 H 0 0 0 0 0 0 -5.4942 -3.2941 -0.6940 H 0 0 0 0 0 0 -3.7530 -1.5250 -0.4314 H 0 0 0 0 0 0 -4.1358 -1.7962 -2.1171 H 0 0 0 0 0 0 -6.3148 -6.0765 -2.7319 H 0 0 0 0 0 0 -6.2670 -7.3653 -1.5398 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 3 0 0 0 M END > ZINC02199684 > 2.06375 > 6.78219e-05 > 1 $$$$ ZINC02203105 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1667 -3.8617 -3.2633 C 0 0 0 0 0 0 2.7499 -2.5197 -2.6975 C 0 0 0 0 0 0 3.6202 -1.4128 -2.7951 C 0 0 0 0 0 0 3.2358 -0.1635 -2.2693 C 0 0 0 0 0 0 1.9808 -0.0282 -1.6435 C 0 0 0 0 0 0 1.1057 -1.1276 -1.5447 C 0 0 0 0 0 0 1.4937 -2.3763 -2.0699 C 0 0 0 0 0 0 1.4678 1.5687 -1.0192 S 0 0 0 0 0 0 2.6672 2.3760 -0.7496 O 0 0 0 0 0 0 0.4736 1.3623 0.0478 O 0 0 0 0 0 0 0.6143 2.3049 -2.4278 C 0 0 0 0 0 0 -0.5864 2.8894 -2.2514 C 0 0 0 0 0 0 -1.3720 3.5070 -3.3102 C 0 0 0 0 0 0 -0.9690 4.5934 -4.0165 C 0 0 0 0 0 0 -1.7434 5.1066 -5.0514 N 0 0 0 0 0 0 -2.8679 4.5566 -5.3812 C 0 0 0 0 0 0 -3.7080 5.0553 -6.4572 C 0 0 0 0 0 0 -4.8751 4.4639 -6.7791 C 0 0 0 0 0 0 -5.3384 3.3018 -6.0597 C 0 0 0 0 0 0 -4.5843 2.8166 -5.0600 C 0 0 0 0 0 0 -3.3498 3.4048 -4.6853 N 0 0 0 0 0 0 -2.6386 2.8458 -3.6564 C 0 0 0 0 0 0 -3.0272 1.8397 -3.0503 O 0 0 0 0 0 0 0.1822 5.3514 -3.8007 N 0 0 0 0 0 0 0.5737 5.8682 -2.4890 C 0 0 0 0 0 0 2.0599 5.6069 -2.1971 C 0 0 0 0 0 0 2.9559 6.1797 -3.3093 C 0 0 0 0 0 0 2.4925 5.6268 -4.6699 C 0 0 0 0 0 0 0.9946 5.8790 -4.8997 C 0 0 0 0 0 0 4.4232 5.8241 -3.0517 C 0 0 0 0 0 0 4.8172 4.6668 -3.1150 O 0 0 0 0 0 0 5.2610 6.8104 -2.7611 N 0 0 0 0 0 0 1.2519 2.1774 -3.6947 C 0 0 0 0 0 0 1.7074 2.0161 -4.7488 N 0 0 0 0 0 0 3.7174 -4.4315 -2.5144 H 0 0 0 0 0 0 2.2974 -4.4450 -3.5683 H 0 0 0 0 0 0 3.8070 -3.7335 -4.1367 H 0 0 0 0 0 0 4.5833 -1.5143 -3.2755 H 0 0 0 0 0 0 3.8950 0.6905 -2.3470 H 0 0 0 0 0 0 0.1443 -1.0080 -1.0652 H 0 0 0 0 0 0 0.8234 -3.2205 -1.9900 H 0 0 0 0 0 0 -1.0004 2.9069 -1.2541 H 0 0 0 0 0 0 -3.4072 5.9214 -7.0274 H 0 0 0 0 0 0 -5.4716 4.8639 -7.5864 H 0 0 0 0 0 0 -6.2757 2.8291 -6.3206 H 0 0 0 0 0 0 -4.8906 1.9478 -4.4926 H 0 0 0 0 0 0 0.3771 6.9409 -2.4718 H 0 0 0 0 0 0 -0.0451 5.4396 -1.7009 H 0 0 0 0 0 0 2.2360 4.5372 -2.1020 H 0 0 0 0 0 0 2.3290 6.0424 -1.2342 H 0 0 0 0 0 0 2.8445 7.2644 -3.3229 H 0 0 0 0 0 0 2.6904 4.5562 -4.7274 H 0 0 0 0 0 0 3.0691 6.0807 -5.4765 H 0 0 0 0 0 0 0.7007 5.4156 -5.8428 H 0 0 0 0 0 0 0.7983 6.9467 -5.0031 H 0 0 0 0 0 0 4.9443 7.7632 -2.7034 H 0 0 0 0 0 0 6.2219 6.5603 -2.5889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 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 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 3 0 0 0 M END > ZINC02203105 > -0.347226 > 0.000104446 > 1 $$$$ ZINC02203296 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.5006 3.0272 3.0544 C 0 0 0 0 0 0 6.1304 1.5953 2.7287 C 0 0 0 0 0 0 4.7964 1.2606 2.4234 C 0 0 0 0 0 0 4.4488 -0.0707 2.1240 C 0 0 0 0 0 0 5.4369 -1.0853 2.1173 C 0 0 0 0 0 0 6.7673 -0.7438 2.4409 C 0 0 0 0 0 0 7.1145 0.5873 2.7406 C 0 0 0 0 0 0 5.1601 -2.4551 1.8513 N 0 0 0 0 0 0 4.1061 -2.9936 1.2022 C 0 0 0 0 0 0 3.2786 -2.3119 0.5948 O 0 0 0 0 0 0 4.0706 -4.4550 1.2292 C 0 0 0 0 0 0 3.3086 -5.1273 0.3379 C 0 0 0 0 0 0 3.2213 -6.5795 0.2538 C 0 0 0 0 0 0 4.2420 -7.3680 -0.1666 C 0 0 0 0 0 0 4.1338 -8.7534 -0.1712 N 0 0 0 0 0 0 3.0508 -9.3363 0.2332 C 0 0 0 0 0 0 2.8903 -10.7807 0.2526 C 0 0 0 0 0 0 1.7512 -11.3632 0.6749 C 0 0 0 0 0 0 0.6371 -10.5660 1.1284 C 0 0 0 0 0 0 0.7544 -9.2283 1.1233 C 0 0 0 0 0 0 1.9327 -8.5701 0.6883 N 0 0 0 0 0 0 1.9714 -7.2003 0.7170 C 0 0 0 0 0 0 1.0167 -6.5189 1.1091 O 0 0 0 0 0 0 5.4663 -6.9421 -0.6764 N 0 0 0 0 0 0 5.6051 -5.9769 -1.7621 C 0 0 0 0 0 0 6.4926 -4.7943 -1.3471 C 0 0 0 0 0 0 7.8466 -5.2386 -0.7489 C 0 0 0 0 0 0 7.6662 -6.3854 0.2706 C 0 0 0 0 0 0 6.7459 -7.4975 -0.2475 C 0 0 0 0 0 0 8.5087 -4.0448 -0.0544 C 0 0 0 0 0 0 7.9670 -3.4950 0.8993 O 0 0 0 0 0 0 9.6783 -3.6223 -0.5143 N 0 0 0 0 0 0 4.8309 -5.1340 2.2299 C 0 0 0 0 0 0 5.4173 -5.6699 3.0739 N 0 0 0 0 0 0 6.3877 3.2105 4.1232 H 0 0 0 0 0 0 7.5339 3.2361 2.7763 H 0 0 0 0 0 0 5.8599 3.7262 2.5159 H 0 0 0 0 0 0 4.0293 2.0213 2.4209 H 0 0 0 0 0 0 3.4137 -0.2911 1.9100 H 0 0 0 0 0 0 7.5372 -1.5016 2.4585 H 0 0 0 0 0 0 8.1395 0.8279 2.9820 H 0 0 0 0 0 0 5.9012 -3.0884 2.1227 H 0 0 0 0 0 0 2.7229 -4.5651 -0.3754 H 0 0 0 0 0 0 3.6936 -11.4231 -0.0756 H 0 0 0 0 0 0 1.6705 -12.4407 0.6752 H 0 0 0 0 0 0 -0.2759 -11.0362 1.4677 H 0 0 0 0 0 0 -0.0536 -8.5898 1.4554 H 0 0 0 0 0 0 6.0410 -6.4857 -2.6228 H 0 0 0 0 0 0 4.6257 -5.6208 -2.0840 H 0 0 0 0 0 0 5.9518 -4.1762 -0.6362 H 0 0 0 0 0 0 6.6650 -4.1519 -2.2112 H 0 0 0 0 0 0 8.4782 -5.6002 -1.5609 H 0 0 0 0 0 0 7.2583 -6.0033 1.2045 H 0 0 0 0 0 0 8.6374 -6.8086 0.5286 H 0 0 0 0 0 0 6.5952 -8.2383 0.5393 H 0 0 0 0 0 0 7.2082 -8.0212 -1.0850 H 0 0 0 0 0 0 10.1216 -4.0739 -1.2970 H 0 0 0 0 0 0 10.1047 -2.8340 -0.0533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 3 0 0 0 M END > ZINC02203296 > 6.05872 > 7.15163e-05 > 1 $$$$ ZINC02203888 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.1673 -14.5430 1.5048 C 0 0 0 0 0 0 -3.3625 -13.0347 1.3415 C 0 0 0 0 0 0 -2.0831 -12.4276 1.2389 O 0 0 0 0 0 0 -2.0184 -11.0596 1.0885 C 0 0 0 0 0 0 -0.7348 -10.4875 1.0029 C 0 0 0 0 0 0 -0.5688 -9.0980 0.8491 C 0 0 0 0 0 0 -1.6978 -8.2491 0.7664 C 0 0 0 0 0 0 -2.9841 -8.8178 0.8662 C 0 0 0 0 0 0 -3.1476 -10.2078 1.0208 C 0 0 0 0 0 0 -1.6169 -6.8350 0.6365 N 0 0 0 0 0 0 -0.5871 -6.0837 0.1920 C 0 0 0 0 0 0 0.4221 -6.5720 -0.3187 O 0 0 0 0 0 0 -0.8052 -4.6429 0.3111 C 0 0 0 0 0 0 -0.0453 -3.7840 -0.4043 C 0 0 0 0 0 0 -0.2002 -2.3353 -0.3888 C 0 0 0 0 0 0 -1.2707 -1.6923 -0.9187 C 0 0 0 0 0 0 -1.4074 -0.3127 -0.8256 N 0 0 0 0 0 0 -0.5135 0.4039 -0.2222 C 0 0 0 0 0 0 -0.6127 1.8482 -0.0939 C 0 0 0 0 0 0 0.3332 2.5719 0.5361 C 0 0 0 0 0 0 1.4913 1.9328 1.1128 C 0 0 0 0 0 0 1.6118 0.5992 1.0117 C 0 0 0 0 0 0 0.6429 -0.2043 0.3587 N 0 0 0 0 0 0 0.8405 -1.5594 0.3018 C 0 0 0 0 0 0 1.8314 -2.1059 0.8005 O 0 0 0 0 0 0 -2.3132 -2.2697 -1.6397 N 0 0 0 0 0 0 -2.1180 -3.1437 -2.7920 C 0 0 0 0 0 0 -2.8384 -4.4867 -2.6023 C 0 0 0 0 0 0 -4.3240 -4.3201 -2.2117 C 0 0 0 0 0 0 -4.4994 -3.2609 -1.1010 C 0 0 0 0 0 0 -3.7194 -1.9713 -1.3868 C 0 0 0 0 0 0 -4.8738 -5.6635 -1.7229 C 0 0 0 0 0 0 -4.4006 -6.2122 -0.7327 O 0 0 0 0 0 0 -5.8706 -6.2155 -2.4009 N 0 0 0 0 0 0 -1.8118 -4.1816 1.2135 C 0 0 0 0 0 0 -2.6046 -3.8266 1.9808 N 0 0 0 0 0 0 -2.5880 -14.7655 2.4011 H 0 0 0 0 0 0 -4.1259 -15.0549 1.5882 H 0 0 0 0 0 0 -2.6355 -14.9614 0.6501 H 0 0 0 0 0 0 -3.9037 -12.6395 2.2027 H 0 0 0 0 0 0 -3.9515 -12.8360 0.4448 H 0 0 0 0 0 0 0.1357 -11.1241 1.0602 H 0 0 0 0 0 0 0.4367 -8.7076 0.8045 H 0 0 0 0 0 0 -3.8628 -8.1909 0.8199 H 0 0 0 0 0 0 -4.1525 -10.5941 1.0866 H 0 0 0 0 0 0 -2.4822 -6.3493 0.8336 H 0 0 0 0 0 0 0.7288 -4.1819 -1.0448 H 0 0 0 0 0 0 -1.4593 2.3756 -0.5071 H 0 0 0 0 0 0 0.2233 3.6442 0.6115 H 0 0 0 0 0 0 2.2488 2.5162 1.6187 H 0 0 0 0 0 0 2.4619 0.0762 1.4295 H 0 0 0 0 0 0 -2.5016 -2.6371 -3.6786 H 0 0 0 0 0 0 -1.0547 -3.3066 -2.9720 H 0 0 0 0 0 0 -2.3146 -5.0688 -1.8494 H 0 0 0 0 0 0 -2.7619 -5.0703 -3.5204 H 0 0 0 0 0 0 -4.8745 -3.9860 -3.0918 H 0 0 0 0 0 0 -4.1749 -3.6597 -0.1417 H 0 0 0 0 0 0 -5.5567 -3.0255 -0.9762 H 0 0 0 0 0 0 -3.8177 -1.2932 -0.5377 H 0 0 0 0 0 0 -4.1363 -1.4525 -2.2507 H 0 0 0 0 0 0 -6.2572 -5.7642 -3.2133 H 0 0 0 0 0 0 -6.2247 -7.1010 -2.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 3 0 0 0 M END > ZINC02203888 > 4.55767 > 7.627e-05 > 1 $$$$ ZINC02204440 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.4014 -4.1468 6.5134 C 0 0 0 0 0 0 1.3424 -4.2341 5.5895 C 0 0 0 0 0 0 1.4376 -3.5823 4.3448 C 0 0 0 0 0 0 2.5921 -2.8377 4.0187 C 0 0 0 0 0 0 3.6525 -2.7567 4.9460 C 0 0 0 0 0 0 3.5567 -3.4090 6.1909 C 0 0 0 0 0 0 2.6925 -2.1294 2.6800 C 0 0 0 0 0 0 1.5314 -1.2908 2.4314 N 0 0 0 0 0 0 1.4150 -0.4681 1.3786 C 0 0 0 0 0 0 2.3268 -0.3581 0.5575 O 0 0 0 0 0 0 0.1372 0.2361 1.2893 C 0 0 0 0 0 0 -0.1306 1.0189 0.2212 C 0 0 0 0 0 0 -1.3987 1.7045 0.0145 C 0 0 0 0 0 0 -2.5517 1.0493 -0.2648 C 0 0 0 0 0 0 -3.7616 1.7209 -0.3822 N 0 0 0 0 0 0 -3.8226 3.0047 -0.2230 C 0 0 0 0 0 0 -5.0618 3.7564 -0.3301 C 0 0 0 0 0 0 -5.0986 5.0930 -0.1643 C 0 0 0 0 0 0 -3.8963 5.8353 0.1290 C 0 0 0 0 0 0 -2.7348 5.1698 0.2355 C 0 0 0 0 0 0 -2.6460 3.7644 0.0699 N 0 0 0 0 0 0 -1.4213 3.1621 0.1993 C 0 0 0 0 0 0 -0.3924 3.7978 0.4577 O 0 0 0 0 0 0 -2.6836 -0.3133 -0.5128 N 0 0 0 0 0 0 -1.9341 -1.0100 -1.5546 C 0 0 0 0 0 0 -1.1975 -2.2348 -0.9935 C 0 0 0 0 0 0 -2.1435 -3.1761 -0.2198 C 0 0 0 0 0 0 -2.9782 -2.3796 0.8046 C 0 0 0 0 0 0 -3.6593 -1.1559 0.1721 C 0 0 0 0 0 0 -1.3286 -4.2556 0.4986 C 0 0 0 0 0 0 -0.4739 -3.9554 1.3241 O 0 0 0 0 0 0 -1.5720 -5.5245 0.2002 N 0 0 0 0 0 0 -0.8057 0.0781 2.3510 C 0 0 0 0 0 0 -1.5396 -0.0340 3.2416 N 0 0 0 0 0 0 2.3277 -4.6462 7.4686 H 0 0 0 0 0 0 0.4560 -4.8015 5.8335 H 0 0 0 0 0 0 0.6227 -3.6622 3.6389 H 0 0 0 0 0 0 4.5422 -2.1910 4.7092 H 0 0 0 0 0 0 4.3696 -3.3421 6.8994 H 0 0 0 0 0 0 2.7718 -2.8780 1.8897 H 0 0 0 0 0 0 3.6004 -1.5245 2.6393 H 0 0 0 0 0 0 0.7673 -1.3969 3.0830 H 0 0 0 0 0 0 0.6233 1.1405 -0.5432 H 0 0 0 0 0 0 -5.9899 3.2494 -0.5473 H 0 0 0 0 0 0 -6.0400 5.6162 -0.2510 H 0 0 0 0 0 0 -3.9291 6.9082 0.2620 H 0 0 0 0 0 0 -1.8082 5.6835 0.4552 H 0 0 0 0 0 0 -2.6318 -1.3181 -2.3342 H 0 0 0 0 0 0 -1.2254 -0.3310 -2.0305 H 0 0 0 0 0 0 -0.3867 -1.9033 -0.3483 H 0 0 0 0 0 0 -0.7189 -2.7769 -1.8098 H 0 0 0 0 0 0 -2.8257 -3.6403 -0.9327 H 0 0 0 0 0 0 -2.3443 -2.0515 1.6270 H 0 0 0 0 0 0 -3.7338 -3.0247 1.2539 H 0 0 0 0 0 0 -4.1708 -0.5821 0.9468 H 0 0 0 0 0 0 -4.4225 -1.4673 -0.5417 H 0 0 0 0 0 0 -2.2737 -5.7736 -0.4767 H 0 0 0 0 0 0 -1.0284 -6.2266 0.6773 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 3 0 0 0 M END > ZINC02204440 > -3.57427 > 5.88802e-05 > 1 $$$$ ZINC02212825 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.3706 1.6740 -3.9423 C 0 0 0 0 0 0 -0.0537 2.4456 -4.0575 C 0 0 0 0 0 0 0.1914 3.1056 -2.8297 O 0 0 0 0 0 0 1.3532 3.7571 -2.6360 C 0 0 0 0 0 0 2.2125 3.8630 -3.5170 O 0 0 0 0 0 0 1.4931 4.3290 -1.2558 C 0 0 0 0 0 0 2.2146 5.4663 -1.0615 C 0 0 0 0 0 0 2.4303 5.9936 0.1855 O 0 0 0 0 0 0 2.1504 5.2570 1.3092 C 0 0 0 0 0 0 1.4558 4.0951 1.2472 C 0 0 0 0 0 0 0.8370 3.5897 -0.0666 C 0 0 2 0 0 0 0.8133 2.0683 -0.1876 C 0 0 0 0 0 0 1.9079 1.1947 -0.3288 C 0 0 0 0 0 0 1.6465 -0.1900 -0.4233 C 0 0 0 0 0 0 0.3184 -0.6789 -0.3749 C 0 0 0 0 0 0 -0.7708 0.2090 -0.2321 C 0 0 0 0 0 0 -0.4887 1.5847 -0.1417 C 0 0 0 0 0 0 -1.3753 2.6659 -0.0143 N 0 0 0 0 0 0 -0.6926 3.8253 -0.0266 C 0 0 0 0 0 0 -1.1973 4.9495 -0.0262 O 0 0 0 0 0 0 -2.8317 2.5404 0.0074 C 0 0 0 0 0 0 -3.3383 2.0130 1.3515 C 0 0 0 0 0 0 -2.6915 2.1475 2.3835 O 0 0 0 0 0 0 -4.5240 1.4158 1.3739 N 0 0 0 0 0 0 1.1241 3.3535 2.4907 C 0 0 0 0 0 0 1.5307 2.2221 2.7546 O 0 0 0 0 0 0 0.3286 4.0709 3.2987 O 0 0 0 0 0 0 -0.1951 3.4627 4.4658 C 0 0 0 0 0 0 2.7328 5.9241 2.5520 C 0 0 0 0 0 0 4.0007 5.2239 3.0466 C 0 0 0 0 0 0 4.6277 4.4196 2.3559 O 0 0 0 0 0 0 4.3315 5.5974 4.2884 O 0 0 0 0 0 0 5.4769 5.0241 4.8938 C 0 0 0 0 0 0 2.8321 6.2340 -2.0322 N 0 0 0 0 0 0 -1.5987 1.1552 -4.8731 H 0 0 0 0 0 0 -1.3157 0.9294 -3.1478 H 0 0 0 0 0 0 -2.1993 2.3460 -3.7185 H 0 0 0 0 0 0 -0.1067 3.1760 -4.8660 H 0 0 0 0 0 0 0.7643 1.7596 -4.2831 H 0 0 0 0 0 0 2.9205 1.5720 -0.3527 H 0 0 0 0 0 0 2.4701 -0.8820 -0.5237 H 0 0 0 0 0 0 0.1382 -1.7420 -0.4400 H 0 0 0 0 0 0 -1.7828 -0.1647 -0.1879 H 0 0 0 0 0 0 -3.3056 3.5036 -0.1875 H 0 0 0 0 0 0 -3.1361 1.8735 -0.7990 H 0 0 0 0 0 0 -5.0786 1.3199 0.5395 H 0 0 0 0 0 0 -4.8548 1.0825 2.2661 H 0 0 0 0 0 0 0.6066 3.1795 5.1488 H 0 0 0 0 0 0 -0.8568 4.1574 4.9824 H 0 0 0 0 0 0 -0.7690 2.5697 4.2143 H 0 0 0 0 0 0 2.9812 6.9585 2.3163 H 0 0 0 0 0 0 1.9931 5.9534 3.3509 H 0 0 0 0 0 0 5.6080 5.4262 5.8981 H 0 0 0 0 0 0 5.3739 3.9408 4.9702 H 0 0 0 0 0 0 6.3748 5.2478 4.3161 H 0 0 0 0 0 0 3.5160 6.9247 -1.7603 H 0 0 0 0 0 0 2.9773 5.8227 -2.9485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02212825 > 11_R_19_6_10_12 > -16.0159 > 3.81182e-05 > 1 > 11_R_19_6_10_12 $$$$ ZINC02221823 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 13.5151 2.1001 -2.8765 C 0 0 0 0 0 0 12.8996 0.6989 -2.9661 C 0 0 0 0 0 0 11.4111 0.6847 -2.5887 C 0 0 0 0 0 0 10.7928 -0.7178 -2.6780 C 0 0 0 0 0 0 9.3232 -0.7154 -2.3027 C 0 0 0 0 0 0 8.3405 -0.5058 -3.2898 C 0 0 0 0 0 0 6.9767 -0.4985 -2.9426 C 0 0 0 0 0 0 6.5752 -0.6992 -1.5997 C 0 0 0 0 0 0 7.5701 -0.9059 -0.6135 C 0 0 0 0 0 0 8.9333 -0.9139 -0.9639 C 0 0 0 0 0 0 5.1892 -0.6874 -1.2482 N 0 0 0 0 0 0 4.5842 -1.6112 -0.4852 C 0 0 0 0 0 0 5.1089 -2.5451 0.1125 O 0 0 0 0 0 0 3.0793 -1.3512 -0.3822 C 0 0 1 0 0 0 2.5704 -2.1096 -0.9802 H 0 0 0 0 0 0 2.4475 -1.2361 1.0252 C 0 0 1 0 0 0 1.3769 -1.4010 0.8823 H 0 0 0 0 0 0 2.5850 1.0004 0.1909 C 0 0 2 0 0 0 2.9442 0.0448 -0.9951 C 0 0 1 0 0 0 2.1896 0.0644 -1.7826 H 0 0 0 0 0 0 4.3230 0.2704 -1.6132 C 0 0 0 0 0 0 4.5396 1.2489 -2.3217 O 0 0 0 0 0 0 1.3195 1.8032 -0.0148 C 0 0 0 0 0 0 0.0221 1.3465 -0.3148 C 0 0 0 0 0 0 -0.9982 2.3097 -0.4798 C 0 0 0 0 0 0 -0.7171 3.6912 -0.3488 C 0 0 0 0 0 0 0.5902 4.1387 -0.0513 C 0 0 0 0 0 0 1.5883 3.1633 0.1082 C 0 0 0 0 0 0 2.9406 3.3403 0.4103 N 0 0 0 0 0 0 3.5447 2.1560 0.5321 C 0 0 0 0 0 0 4.6414 1.9413 1.0346 O 0 0 0 0 0 0 -2.2534 1.9005 -0.7646 F 0 0 0 0 0 0 2.8946 -2.2267 2.1377 C 0 0 0 0 0 0 2.1024 -2.0454 3.4371 C 0 0 0 0 0 0 1.5404 -0.9755 3.6538 O 0 0 0 0 0 0 2.0515 -3.0498 4.2995 N 0 0 0 0 0 0 13.0134 2.7969 -3.5489 H 0 0 0 0 0 0 13.4438 2.5003 -1.8646 H 0 0 0 0 0 0 14.5706 2.0795 -3.1500 H 0 0 0 0 0 0 13.4515 0.0224 -2.3120 H 0 0 0 0 0 0 13.0254 0.3165 -3.9801 H 0 0 0 0 0 0 10.8632 1.3634 -3.2439 H 0 0 0 0 0 0 11.2889 1.0698 -1.5754 H 0 0 0 0 0 0 11.3281 -1.4066 -2.0229 H 0 0 0 0 0 0 10.9028 -1.1126 -3.6891 H 0 0 0 0 0 0 8.6316 -0.3460 -4.3184 H 0 0 0 0 0 0 6.2482 -0.3324 -3.7234 H 0 0 0 0 0 0 7.3061 -1.0613 0.4224 H 0 0 0 0 0 0 9.6819 -1.0715 -0.2005 H 0 0 0 0 0 0 -0.2113 0.2976 -0.4279 H 0 0 0 0 0 0 -1.5153 4.4084 -0.4817 H 0 0 0 0 0 0 0.8018 5.1952 0.0449 H 0 0 0 0 0 0 3.3648 4.2398 0.6013 H 0 0 0 0 0 0 2.7735 -3.2532 1.7861 H 0 0 0 0 0 0 3.9517 -2.1032 2.3785 H 0 0 0 0 0 0 2.5242 -3.9266 4.1296 H 0 0 0 0 0 0 1.5304 -2.9245 5.1574 H 0 0 0 0 0 0 2.5746 0.1842 1.4125 N 0 3 0 0 0 0 3.4747 0.3644 1.8490 H 0 0 0 0 0 0 1.8571 0.4557 2.0780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 58 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02221823 > 14_R_12_16_19_15 > 16_R_58_14_33_17 > 18_S_58_30_23_19 > 19_S_21_18_14_20 > -26.4772 > 8.41407e-05 > 1 > 14_R_12_16_19_15 > 16_R_58_14_33_17 > 18_S_58_30_23_19 > 19_S_21_18_14_20 $$$$ ZINC02221824 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.9940 6.5672 1.7085 C 0 0 0 0 0 0 0.1984 5.9584 0.9616 C 0 0 0 0 0 0 0.1354 4.4251 0.9033 C 0 0 0 0 0 0 1.3287 3.8132 0.1558 C 0 0 0 0 0 0 1.2522 2.2991 0.1066 C 0 0 0 0 0 0 0.5846 1.6572 -0.9543 C 0 0 0 0 0 0 0.5084 0.2525 -0.9981 C 0 0 0 0 0 0 1.0985 -0.5330 0.0225 C 0 0 0 0 0 0 1.7638 0.1223 1.0870 C 0 0 0 0 0 0 1.8396 1.5269 1.1274 C 0 0 0 0 0 0 1.0305 -1.9618 -0.0208 N 0 0 0 0 0 0 -0.0800 -2.6698 -0.2795 C 0 0 0 0 0 0 -1.1780 -2.2342 -0.6096 O 0 0 0 0 0 0 0.1820 -4.1741 -0.1872 C 0 0 1 0 0 0 -0.3103 -4.5459 0.7135 H 0 0 0 0 0 0 -0.1677 -5.0486 -1.4159 C 0 0 1 0 0 0 -0.2597 -6.0671 -1.0299 H 0 0 0 0 0 0 2.2170 -4.8369 -1.4179 C 0 0 1 0 0 0 1.7074 -4.2310 -0.0697 C 0 0 1 0 0 0 2.0210 -4.8108 0.8012 H 0 0 0 0 0 0 2.0826 -2.7754 0.1580 C 0 0 0 0 0 0 3.2365 -2.4560 0.4250 O 0 0 0 0 0 0 3.3459 -4.1611 -2.1861 C 0 0 0 0 0 0 3.3780 -2.8861 -2.7900 C 0 0 0 0 0 0 4.5555 -2.4953 -3.4653 C 0 0 0 0 0 0 5.6681 -3.3663 -3.5418 C 0 0 0 0 0 0 5.6230 -4.6480 -2.9497 C 0 0 0 0 0 0 4.4419 -5.0132 -2.2829 C 0 0 0 0 0 0 4.1377 -6.2218 -1.6596 N 0 0 0 0 0 0 2.8894 -6.2017 -1.1876 C 0 0 0 0 0 0 2.2834 -7.1523 -0.7108 O 0 0 0 0 0 0 4.6082 -1.2808 -4.0535 F 0 0 0 0 0 0 -1.4863 -4.7674 -2.1934 C 0 0 0 0 0 0 -1.7344 -5.7712 -3.3244 C 0 0 0 0 0 0 -0.7756 -6.3123 -3.8664 O 0 0 0 0 0 0 -2.9812 -6.0238 -3.6946 N 0 0 0 0 0 0 -1.9374 6.3096 1.2261 H 0 0 0 0 0 0 -1.0374 6.2148 2.7396 H 0 0 0 0 0 0 -0.9225 7.6551 1.7343 H 0 0 0 0 0 0 1.1234 6.2701 1.4489 H 0 0 0 0 0 0 0.2324 6.3640 -0.0505 H 0 0 0 0 0 0 -0.7919 4.1173 0.4182 H 0 0 0 0 0 0 0.0998 4.0238 1.9172 H 0 0 0 0 0 0 2.2631 4.1087 0.6354 H 0 0 0 0 0 0 1.3734 4.2024 -0.8624 H 0 0 0 0 0 0 0.1239 2.2444 -1.7361 H 0 0 0 0 0 0 -0.0160 -0.2035 -1.8249 H 0 0 0 0 0 0 2.2272 -0.4394 1.8859 H 0 0 0 0 0 0 2.3500 2.0117 1.9478 H 0 0 0 0 0 0 2.5499 -2.1935 -2.7404 H 0 0 0 0 0 0 6.5579 -3.0434 -4.0642 H 0 0 0 0 0 0 6.4718 -5.3150 -3.0179 H 0 0 0 0 0 0 4.7684 -7.0131 -1.6223 H 0 0 0 0 0 0 -2.3307 -4.7894 -1.5016 H 0 0 0 0 0 0 -1.4796 -3.7730 -2.6420 H 0 0 0 0 0 0 -3.7725 -5.5711 -3.2592 H 0 0 0 0 0 0 -3.1375 -6.6856 -4.4434 H 0 0 0 0 0 0 1.0408 -5.0686 -2.2718 N 0 3 0 0 0 0 0.9914 -4.3644 -2.9925 H 0 0 0 0 0 0 1.1033 -5.9758 -2.7277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 58 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02221824 > 14_R_12_16_19_15 > 16_R_58_14_33_17 > 18_R_58_30_23_19 > 19_S_21_18_14_20 > -19.8901 > 8.35462e-05 > 1 > 14_R_12_16_19_15 > 16_R_58_14_33_17 > 18_R_58_30_23_19 > 19_S_21_18_14_20 $$$$ ZINC02221826 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 12.0607 3.7994 7.8134 C 0 0 0 0 0 0 11.2728 2.6657 7.1469 C 0 0 0 0 0 0 10.1417 3.1849 6.2473 C 0 0 0 0 0 0 9.3513 2.0511 5.5788 C 0 0 0 0 0 0 8.2385 2.5796 4.6939 C 0 0 0 0 0 0 8.4855 2.8589 3.3356 C 0 0 0 0 0 0 7.4552 3.3544 2.5146 C 0 0 0 0 0 0 6.1608 3.5812 3.0423 C 0 0 0 0 0 0 5.9224 3.2989 4.4092 C 0 0 0 0 0 0 6.9542 2.8024 5.2276 C 0 0 0 0 0 0 5.1113 4.0844 2.2112 N 0 0 0 0 0 0 5.2325 5.1234 1.3694 C 0 0 0 0 0 0 6.2376 5.7838 1.1257 O 0 0 0 0 0 0 3.9236 5.4107 0.6382 C 0 0 1 0 0 0 3.5546 6.4013 0.9097 H 0 0 0 0 0 0 4.0266 5.2148 -0.8898 C 0 0 2 0 0 0 4.9242 4.6309 -1.1151 H 0 0 0 0 0 0 2.5126 3.5317 -0.0992 C 0 0 2 0 0 0 2.9920 4.3159 1.1564 C 0 0 1 0 0 0 2.1573 4.7558 1.7034 H 0 0 0 0 0 0 3.8784 3.5574 2.1432 C 0 0 0 0 0 0 3.4421 2.5861 2.7545 O 0 0 0 0 0 0 1.0468 3.1556 -0.0906 C 0 0 0 0 0 0 -0.0769 3.9871 0.0800 C 0 0 0 0 0 0 -1.3556 3.3866 0.0636 C 0 0 0 0 0 0 -1.4968 1.9894 -0.1162 C 0 0 0 0 0 0 -0.3620 1.1633 -0.2808 C 0 0 0 0 0 0 0.8986 1.7824 -0.2617 C 0 0 0 0 0 0 2.1582 1.1976 -0.4006 N 0 0 0 0 0 0 3.1123 2.1299 -0.3493 C 0 0 0 0 0 0 4.3013 1.9691 -0.5932 O 0 0 0 0 0 0 -2.4507 4.1615 0.2190 F 0 0 0 0 0 0 4.1277 6.5326 -1.7047 C 0 0 0 0 0 0 4.1503 6.3049 -3.2199 C 0 0 0 0 0 0 3.4960 5.3831 -3.6959 O 0 0 0 0 0 0 4.8765 7.1112 -3.9802 N 0 0 0 0 0 0 11.4155 4.4137 8.4423 H 0 0 0 0 0 0 12.8558 3.4017 8.4449 H 0 0 0 0 0 0 12.5231 4.4504 7.0707 H 0 0 0 0 0 0 10.8594 2.0147 7.9186 H 0 0 0 0 0 0 11.9567 2.0509 6.5600 H 0 0 0 0 0 0 10.5584 3.8371 5.4785 H 0 0 0 0 0 0 9.4613 3.8008 6.8371 H 0 0 0 0 0 0 8.9234 1.3940 6.3373 H 0 0 0 0 0 0 10.0194 1.4300 4.9803 H 0 0 0 0 0 0 9.4698 2.6963 2.9199 H 0 0 0 0 0 0 7.6785 3.5582 1.4772 H 0 0 0 0 0 0 4.9482 3.4568 4.8494 H 0 0 0 0 0 0 6.7573 2.5937 6.2697 H 0 0 0 0 0 0 0.0069 5.0536 0.2316 H 0 0 0 0 0 0 -2.4864 1.5537 -0.1223 H 0 0 0 0 0 0 -0.4729 0.0952 -0.4114 H 0 0 0 0 0 0 2.3110 0.2075 -0.5487 H 0 0 0 0 0 0 3.2887 7.1924 -1.4780 H 0 0 0 0 0 0 5.0302 7.0713 -1.4075 H 0 0 0 0 0 0 5.4205 7.8703 -3.5946 H 0 0 0 0 0 0 4.8839 6.9541 -4.9795 H 0 0 0 0 0 0 2.8864 4.3441 -1.2668 N 0 3 0 0 0 0 3.1558 3.7476 -2.0439 H 0 0 0 0 0 0 2.0987 4.8989 -1.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 58 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02221826 > 14_R_12_16_19_15 > 16_S_58_14_33_17 > 18_S_58_30_23_19 > 19_S_21_18_14_20 > -24.7951 > 5.8353e-05 > 1 > 14_R_12_16_19_15 > 16_S_58_14_33_17 > 18_S_58_30_23_19 > 19_S_21_18_14_20 $$$$ ZINC02221828 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.0423 9.5416 9.4803 C 0 0 0 0 0 0 3.8656 9.9673 8.5945 C 0 0 0 0 0 0 3.7592 9.1268 7.3137 C 0 0 0 0 0 0 2.5814 9.5515 6.4251 C 0 0 0 0 0 0 2.4894 8.7125 5.1648 C 0 0 0 0 0 0 1.7324 7.5248 5.1579 C 0 0 0 0 0 0 1.6503 6.7427 3.9907 C 0 0 0 0 0 0 2.3280 7.1365 2.8109 C 0 0 0 0 0 0 3.0889 8.3307 2.8288 C 0 0 0 0 0 0 3.1682 9.1115 3.9971 C 0 0 0 0 0 0 2.2438 6.3476 1.6204 N 0 0 0 0 0 0 2.3856 5.0124 1.5739 C 0 0 0 0 0 0 2.5399 4.2387 2.5132 O 0 0 0 0 0 0 2.2370 4.4797 0.1517 C 0 0 1 0 0 0 3.1691 4.0201 -0.1822 H 0 0 0 0 0 0 1.0166 3.5490 -0.0216 C 0 0 2 0 0 0 0.3218 3.7118 0.8073 H 0 0 0 0 0 0 0.5461 5.4873 -1.3211 C 0 0 1 0 0 0 1.9244 5.7442 -0.6491 C 0 0 1 0 0 0 2.7140 5.9328 -1.3798 H 0 0 0 0 0 0 1.9729 6.8427 0.4016 C 0 0 0 0 0 0 1.7525 8.0112 0.0987 O 0 0 0 0 0 0 -0.6649 6.3028 -0.8981 C 0 0 0 0 0 0 -1.2838 6.3975 0.3651 C 0 0 0 0 0 0 -2.4088 7.2421 0.4925 C 0 0 0 0 0 0 -2.9001 7.9655 -0.6206 C 0 0 0 0 0 0 -2.2789 7.8566 -1.8852 C 0 0 0 0 0 0 -1.1613 7.0119 -1.9879 C 0 0 0 0 0 0 -0.3949 6.7152 -3.1172 N 0 0 0 0 0 0 0.5517 5.8230 -2.8148 C 0 0 0 0 0 0 1.2645 5.2139 -3.6028 O 0 0 0 0 0 0 -3.0227 7.3487 1.6907 F 0 0 0 0 0 0 1.3387 2.0316 -0.0515 C 0 0 0 0 0 0 0.0871 1.1669 -0.2416 C 0 0 0 0 0 0 -0.8883 1.6408 -0.8162 O 0 0 0 0 0 0 0.0903 -0.0750 0.2201 N 0 0 0 0 0 0 5.0931 10.1546 10.3807 H 0 0 0 0 0 0 4.9464 8.5015 9.7937 H 0 0 0 0 0 0 5.9921 9.6472 8.9550 H 0 0 0 0 0 0 3.9756 11.0211 8.3347 H 0 0 0 0 0 0 2.9396 9.8864 9.1655 H 0 0 0 0 0 0 3.6518 8.0737 7.5774 H 0 0 0 0 0 0 4.6875 9.2086 6.7466 H 0 0 0 0 0 0 2.6797 10.6023 6.1487 H 0 0 0 0 0 0 1.6449 9.4691 6.9786 H 0 0 0 0 0 0 1.2148 7.2086 6.0524 H 0 0 0 0 0 0 1.0625 5.8369 4.0234 H 0 0 0 0 0 0 3.6203 8.6671 1.9499 H 0 0 0 0 0 0 3.7545 10.0195 3.9951 H 0 0 0 0 0 0 -0.9246 5.8640 1.2330 H 0 0 0 0 0 0 -3.7618 8.6065 -0.4960 H 0 0 0 0 0 0 -2.6596 8.4085 -2.7339 H 0 0 0 0 0 0 -0.5891 7.0795 -4.0417 H 0 0 0 0 0 0 1.8282 1.7477 0.8827 H 0 0 0 0 0 0 2.0419 1.7988 -0.8528 H 0 0 0 0 0 0 0.8878 -0.4699 0.6983 H 0 0 0 0 0 0 -0.7397 -0.6389 0.0915 H 0 0 0 0 0 0 0.3178 4.0422 -1.2289 N 0 3 0 0 0 0 -0.6619 3.7771 -1.2416 H 0 0 0 0 0 0 0.7436 3.6615 -2.0678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 58 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02221828 > 14_R_12_16_19_15 > 16_S_58_14_33_17 > 18_R_58_30_23_19 > 19_S_21_18_14_20 > -22.9418 > 8.78025e-05 > 1 > 14_R_12_16_19_15 > 16_S_58_14_33_17 > 18_R_58_30_23_19 > 19_S_21_18_14_20 $$$$ ZINC02222760 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.4312 4.0382 -0.1971 C 0 0 0 0 0 0 1.1432 3.2421 -0.1567 C 0 0 0 0 0 0 1.1791 1.8343 -0.2168 C 0 0 0 0 0 0 -0.0176 1.0932 -0.1822 C 0 0 0 0 0 0 -1.2605 1.7485 -0.0881 C 0 0 0 0 0 0 -1.2989 3.1684 -0.0287 C 0 0 0 0 0 0 -0.0964 3.9074 -0.0648 C 0 0 0 0 0 0 -2.6115 3.8595 0.0738 C 0 0 0 0 0 0 -2.7358 5.0847 0.0695 O 0 0 0 0 0 0 -3.7545 2.9477 0.1576 C 0 0 0 0 0 0 -3.6074 1.6309 0.0713 C 0 0 0 0 0 0 -2.4073 0.9801 -0.0628 O 0 0 0 0 0 0 -4.9111 1.0124 0.0984 C 0 0 0 0 0 0 -5.1813 -0.1843 0.0288 O 0 0 0 0 0 0 -5.8097 2.0200 0.1901 N 0 0 0 0 0 0 -5.1952 3.3530 0.2682 C 0 0 1 0 0 0 -5.4713 3.9416 -0.6083 H 0 0 0 0 0 0 -5.5250 4.1008 1.5567 C 0 0 0 0 0 0 -5.3580 3.4886 2.8181 C 0 0 0 0 0 0 -5.6715 4.1888 3.9987 C 0 0 0 0 0 0 -6.1520 5.5201 3.9370 C 0 0 0 0 0 0 -6.3067 6.1268 2.6753 C 0 0 0 0 0 0 -5.9960 5.4274 1.4939 C 0 0 0 0 0 0 -6.4826 6.2783 5.0382 O 0 0 0 0 0 0 -6.3400 5.6857 6.3296 C 0 0 0 0 0 0 -6.7561 6.6977 7.3994 C 0 0 0 0 0 0 -6.7524 6.4024 8.5880 O 0 0 0 0 0 0 -7.1200 7.9073 6.9903 N 0 0 0 0 0 0 -7.2641 1.8684 0.1429 C 0 0 0 0 0 0 -7.8348 1.2762 1.4428 C 0 0 0 0 0 0 -9.3461 1.1807 1.3969 C 0 0 0 0 0 0 -10.1382 2.2380 1.8873 C 0 0 0 0 0 0 -11.5435 2.1533 1.8397 C 0 0 0 0 0 0 -12.1756 1.0064 1.2976 C 0 0 0 0 0 0 -11.3729 -0.0433 0.8082 C 0 0 0 0 0 0 -9.9682 0.0387 0.8554 C 0 0 0 0 0 0 -13.5404 0.8397 1.2111 O 0 0 0 0 0 0 -14.3741 1.8734 1.7133 C 0 0 0 0 0 0 2.6969 4.2720 -1.2283 H 0 0 0 0 0 0 2.3281 4.9749 0.3517 H 0 0 0 0 0 0 3.2515 3.4762 0.2504 H 0 0 0 0 0 0 2.1243 1.3156 -0.2907 H 0 0 0 0 0 0 0.0163 0.0143 -0.2294 H 0 0 0 0 0 0 -0.1287 4.9876 -0.0206 H 0 0 0 0 0 0 -4.9928 2.4744 2.8916 H 0 0 0 0 0 0 -5.5322 3.6796 4.9402 H 0 0 0 0 0 0 -6.6659 7.1434 2.6126 H 0 0 0 0 0 0 -6.1179 5.9203 0.5401 H 0 0 0 0 0 0 -6.9717 4.8009 6.4221 H 0 0 0 0 0 0 -5.3041 5.3954 6.5112 H 0 0 0 0 0 0 -7.1022 8.0891 5.9976 H 0 0 0 0 0 0 -7.3976 8.5960 7.6690 H 0 0 0 0 0 0 -7.7217 2.8398 -0.0490 H 0 0 0 0 0 0 -7.5293 1.2311 -0.7025 H 0 0 0 0 0 0 -7.4230 0.2821 1.6242 H 0 0 0 0 0 0 -7.5504 1.8863 2.2998 H 0 0 0 0 0 0 -9.6712 3.1198 2.3021 H 0 0 0 0 0 0 -12.1142 2.9833 2.2261 H 0 0 0 0 0 0 -11.8437 -0.9220 0.3924 H 0 0 0 0 0 0 -9.3722 -0.7778 0.4733 H 0 0 0 0 0 0 -14.2163 2.8091 1.1754 H 0 0 0 0 0 0 -15.4181 1.5895 1.5809 H 0 0 0 0 0 0 -14.2094 2.0358 2.7793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02222760 > 16_S_15_10_18_17 > -2.61654 > 9.04894e-05 > 1 > 16_S_15_10_18_17 $$$$ ZINC02222762 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.8237 11.9279 1.1244 C 0 0 0 0 0 0 -1.2198 10.5614 1.3739 C 0 0 0 0 0 0 -0.0208 10.4400 2.1049 C 0 0 0 0 0 0 0.5400 9.1700 2.3398 C 0 0 0 0 0 0 -0.0895 8.0099 1.8489 C 0 0 0 0 0 0 -1.2995 8.1301 1.1124 C 0 0 0 0 0 0 -1.8587 9.4056 0.8804 C 0 0 0 0 0 0 -1.9620 6.9049 0.5916 C 0 0 0 0 0 0 -3.0408 6.9167 -0.0021 O 0 0 0 0 0 0 -1.2242 5.6708 0.8694 C 0 0 0 0 0 0 -0.1076 5.6692 1.5880 C 0 0 0 0 0 0 0.4949 6.7863 2.1087 O 0 0 0 0 0 0 0.3339 4.3063 1.7622 C 0 0 0 0 0 0 1.3192 3.9034 2.3764 O 0 0 0 0 0 0 -0.5749 3.5273 1.1313 N 0 0 0 0 0 0 -1.6446 4.2869 0.4685 C 0 0 2 0 0 0 -2.6062 4.0556 0.9295 H 0 0 0 0 0 0 -1.6944 4.0734 -1.0414 C 0 0 0 0 0 0 -0.5382 4.2266 -1.8375 C 0 0 0 0 0 0 -0.5970 4.0202 -3.2290 C 0 0 0 0 0 0 -1.8189 3.6621 -3.8501 C 0 0 0 0 0 0 -2.9693 3.5195 -3.0500 C 0 0 0 0 0 0 -2.9120 3.7238 -1.6584 C 0 0 0 0 0 0 -1.9676 3.4407 -5.2012 O 0 0 0 0 0 0 -0.8186 3.5860 -6.0366 C 0 0 0 0 0 0 -1.2097 3.3042 -7.4889 C 0 0 0 0 0 0 -0.3834 3.3609 -8.3911 O 0 0 0 0 0 0 -2.4781 2.9968 -7.7334 N 0 0 0 0 0 0 -0.5874 2.0644 1.1350 C 0 0 0 0 0 0 0.4974 1.4671 0.2228 C 0 0 0 0 0 0 0.4410 -0.0467 0.2056 C 0 0 0 0 0 0 1.1664 -0.7946 1.1540 C 0 0 0 0 0 0 1.1086 -2.2020 1.1429 C 0 0 0 0 0 0 0.3203 -2.8805 0.1799 C 0 0 0 0 0 0 -0.4021 -2.1217 -0.7623 C 0 0 0 0 0 0 -0.3456 -0.7150 -0.7534 C 0 0 0 0 0 0 0.2054 -4.2509 0.0963 O 0 0 0 0 0 0 0.9340 -5.0411 1.0239 C 0 0 0 0 0 0 -2.5083 12.1899 1.9315 H 0 0 0 0 0 0 -1.0487 12.6929 1.0690 H 0 0 0 0 0 0 -2.3779 11.9437 0.1854 H 0 0 0 0 0 0 0.4745 11.3199 2.4900 H 0 0 0 0 0 0 1.4589 9.0834 2.9015 H 0 0 0 0 0 0 -2.7801 9.4939 0.3206 H 0 0 0 0 0 0 0.4057 4.4984 -1.3875 H 0 0 0 0 0 0 0.3124 4.1442 -3.7970 H 0 0 0 0 0 0 -3.9093 3.2524 -3.5100 H 0 0 0 0 0 0 -3.8118 3.6135 -1.0704 H 0 0 0 0 0 0 -0.4196 4.5996 -5.9748 H 0 0 0 0 0 0 -0.0357 2.8844 -5.7445 H 0 0 0 0 0 0 -3.1107 2.9672 -6.9475 H 0 0 0 0 0 0 -2.7675 2.8061 -8.6778 H 0 0 0 0 0 0 -1.5693 1.7111 0.8173 H 0 0 0 0 0 0 -0.4488 1.7090 2.1575 H 0 0 0 0 0 0 1.4896 1.7814 0.5507 H 0 0 0 0 0 0 0.3828 1.8307 -0.7982 H 0 0 0 0 0 0 1.7701 -0.2911 1.8956 H 0 0 0 0 0 0 1.6790 -2.7378 1.8856 H 0 0 0 0 0 0 -1.0061 -2.6285 -1.5005 H 0 0 0 0 0 0 -0.9091 -0.1537 -1.4849 H 0 0 0 0 0 0 2.0082 -4.8757 0.9312 H 0 0 0 0 0 0 0.6234 -4.8391 2.0499 H 0 0 0 0 0 0 0.7449 -6.0958 0.8244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02222762 > 16_R_15_10_18_17 > -2.70078 > 8.27336e-05 > 1 > 16_R_15_10_18_17 $$$$ ZINC02234225 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.4300 -0.5850 1.9846 C 0 0 0 0 0 0 2.6480 0.0038 0.8092 C 0 0 0 0 0 0 2.2289 1.3134 1.1635 O 0 0 0 0 0 0 1.4842 2.0320 0.2540 C 0 0 0 0 0 0 1.1326 1.5657 -1.0370 C 0 0 0 0 0 0 0.3663 2.3723 -1.9001 C 0 0 0 0 0 0 -0.0534 3.6507 -1.4871 C 0 0 0 0 0 0 0.2926 4.1317 -0.2060 C 0 0 0 0 0 0 1.0562 3.3134 0.6539 C 0 0 0 0 0 0 -0.1264 5.4590 0.2448 C 0 0 0 0 0 0 -0.5405 5.7134 1.4949 N 0 0 0 0 0 0 -0.8423 7.0695 1.5545 N 0 0 0 0 0 0 -0.5826 7.5542 0.3397 C 0 0 0 0 0 0 -0.1429 6.5928 -0.4820 N 0 0 0 0 0 0 0.2652 6.7740 -1.8255 N 0 0 0 0 0 0 -0.7619 9.2313 -0.1735 S 0 0 0 0 0 0 -1.3028 9.9543 1.4152 C 0 0 0 0 0 0 -1.5697 11.4596 1.3795 C 0 0 0 0 0 0 -1.7151 12.0622 2.4403 O 0 0 0 0 0 0 -1.6314 12.0301 0.1653 N 0 0 0 0 0 0 -1.8501 13.3795 -0.2206 C 0 0 0 0 0 0 -2.2245 14.4124 0.6723 C 0 0 0 0 0 0 -2.4317 15.7282 0.2107 C 0 0 0 0 0 0 -2.2487 16.0078 -1.1631 C 0 0 0 0 0 0 -1.8849 14.9833 -2.0562 C 0 0 0 0 0 0 -1.6862 13.6597 -1.5948 C 0 0 0 0 0 0 -1.3323 12.6039 -2.4124 O 0 0 0 0 0 0 -1.1726 12.8554 -3.8011 C 0 0 0 0 0 0 -2.7897 16.7048 1.1820 N 0 0 0 0 0 0 -3.2777 17.9457 1.0125 C 0 0 0 0 0 0 -3.5184 18.4672 -0.0726 O 0 0 0 0 0 0 -3.5535 18.7276 2.2895 C 0 0 0 0 0 0 3.7740 -1.5944 1.7595 H 0 0 0 0 0 0 4.3037 0.0246 2.2157 H 0 0 0 0 0 0 2.8094 -0.6332 2.8797 H 0 0 0 0 0 0 1.7847 -0.6268 0.5904 H 0 0 0 0 0 0 3.2847 0.0341 -0.0764 H 0 0 0 0 0 0 1.4361 0.5914 -1.3883 H 0 0 0 0 0 0 0.0975 2.0074 -2.8808 H 0 0 0 0 0 0 -0.6491 4.2573 -2.1539 H 0 0 0 0 0 0 1.3183 3.6727 1.6391 H 0 0 0 0 0 0 0.0571 7.7353 -2.0616 H 0 0 0 0 0 0 1.2702 6.6726 -1.8434 H 0 0 0 0 0 0 -2.2153 9.4568 1.7456 H 0 0 0 0 0 0 -0.5424 9.7599 2.1727 H 0 0 0 0 0 0 -1.4468 11.4052 -0.6085 H 0 0 0 0 0 0 -2.3666 14.2087 1.7215 H 0 0 0 0 0 0 -2.3774 17.0033 -1.5603 H 0 0 0 0 0 0 -1.7633 15.2462 -3.0952 H 0 0 0 0 0 0 -2.0983 13.2179 -4.2502 H 0 0 0 0 0 0 -0.3738 13.5747 -3.9869 H 0 0 0 0 0 0 -0.9035 11.9277 -4.3061 H 0 0 0 0 0 0 -2.6998 16.4079 2.1409 H 0 0 0 0 0 0 -2.6420 18.8378 2.8768 H 0 0 0 0 0 0 -3.9255 19.7245 2.0507 H 0 0 0 0 0 0 -4.3057 18.2210 2.8940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 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 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02234225 > 2.2517 > 6.1709e-05 > 1 $$$$ ZINC02238941 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.0448 7.2285 3.9071 C 0 0 0 0 0 0 6.2244 5.7264 3.6378 C 0 0 0 0 0 0 4.9360 5.0178 3.6332 N 0 0 0 0 0 0 4.5403 4.4664 4.9377 C 0 0 0 0 0 0 5.0816 3.0423 5.1434 C 0 0 0 0 0 0 4.1962 4.9136 2.4988 C 0 0 0 0 0 0 4.5646 5.4167 1.4357 O 0 0 0 0 0 0 2.8551 4.1597 2.5465 C 0 0 0 0 0 0 2.3694 3.9364 1.2264 O 0 0 0 0 0 0 1.1945 3.2358 1.0721 C 0 0 0 0 0 0 0.8080 2.9240 -0.2452 C 0 0 0 0 0 0 -0.3787 2.2094 -0.4982 C 0 0 0 0 0 0 -1.2133 1.7990 0.5622 C 0 0 0 0 0 0 -0.8236 2.1071 1.8834 C 0 0 0 0 0 0 0.3651 2.8180 2.1416 C 0 0 0 0 0 0 -2.4599 1.0588 0.2939 C 0 0 0 0 0 0 -3.7553 1.5795 0.5432 C 0 0 0 0 0 0 -3.9739 2.8839 1.0520 C 0 0 0 0 0 0 -5.2851 3.3482 1.2737 C 0 0 0 0 0 0 -6.3857 2.5188 0.9861 C 0 0 0 0 0 0 -6.1809 1.2210 0.4762 C 0 0 0 0 0 0 -4.8632 0.7437 0.2529 C 0 0 0 0 0 0 -4.5876 -0.5494 -0.2625 C 0 0 0 0 0 0 -3.3218 -0.9722 -0.4830 N 0 0 0 0 0 0 -2.2781 -0.1826 -0.2137 N 0 0 0 0 0 0 -5.5927 -1.4081 -0.5322 N 0 0 0 0 0 0 -5.6777 -2.6684 -1.0003 C 0 0 0 0 0 0 -6.6112 -3.5520 -0.4207 C 0 0 0 0 0 0 -6.7443 -4.8688 -0.9052 C 0 0 0 0 0 0 -5.9539 -5.3159 -1.9890 C 0 0 0 0 0 0 -5.0133 -4.4327 -2.5598 C 0 0 0 0 0 0 -4.8816 -3.1163 -2.0762 C 0 0 0 0 0 0 -6.0707 -6.7186 -2.5097 C 0 0 0 0 0 0 -5.1190 -7.3205 -2.9910 O 0 0 0 0 0 0 -7.2863 -7.2495 -2.4899 N 0 0 0 0 0 0 7.0090 7.7371 3.9174 H 0 0 0 0 0 0 5.4361 7.6968 3.1323 H 0 0 0 0 0 0 5.5638 7.4095 4.8684 H 0 0 0 0 0 0 6.8843 5.2973 4.3927 H 0 0 0 0 0 0 6.7456 5.5816 2.6890 H 0 0 0 0 0 0 4.9235 5.1100 5.7311 H 0 0 0 0 0 0 3.4584 4.4828 5.0703 H 0 0 0 0 0 0 4.7071 2.3497 4.3896 H 0 0 0 0 0 0 6.1709 3.0213 5.0970 H 0 0 0 0 0 0 4.7891 2.6546 6.1197 H 0 0 0 0 0 0 2.1412 4.7607 3.1110 H 0 0 0 0 0 0 2.9879 3.2012 3.0481 H 0 0 0 0 0 0 1.4349 3.2318 -1.0697 H 0 0 0 0 0 0 -0.6531 1.9690 -1.5155 H 0 0 0 0 0 0 -1.4445 1.7878 2.7079 H 0 0 0 0 0 0 0.6167 3.0277 3.1694 H 0 0 0 0 0 0 -3.1380 3.5356 1.2613 H 0 0 0 0 0 0 -5.4490 4.3459 1.6575 H 0 0 0 0 0 0 -7.3898 2.8855 1.1501 H 0 0 0 0 0 0 -7.0401 0.6145 0.2424 H 0 0 0 0 0 0 -6.4456 -1.0870 -0.1132 H 0 0 0 0 0 0 -7.2228 -3.2350 0.4110 H 0 0 0 0 0 0 -7.4455 -5.5350 -0.4259 H 0 0 0 0 0 0 -4.3870 -4.7666 -3.3751 H 0 0 0 0 0 0 -4.1591 -2.4565 -2.5350 H 0 0 0 0 0 0 -8.0633 -6.7064 -2.1564 H 0 0 0 0 0 0 -7.3975 -8.1769 -2.8649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02238941 > 35.2783 > 7.16338e-05 > 1 $$$$ ZINC02252933 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 10.2105 -3.8111 -0.9687 C 0 0 0 0 0 0 8.8703 -3.4591 -0.6636 O 0 0 0 0 0 0 8.4932 -3.3716 0.6614 C 0 0 0 0 0 0 9.3773 -3.6119 1.7411 C 0 0 0 0 0 0 8.9264 -3.5050 3.0677 C 0 0 0 0 0 0 7.5903 -3.1575 3.3313 C 0 0 0 0 0 0 6.6846 -2.9118 2.2762 C 0 0 0 0 0 0 7.1486 -3.0221 0.9331 C 0 0 0 0 0 0 6.3220 -2.7969 -0.1347 O 0 0 0 0 0 0 5.3007 -2.5523 2.6571 C 0 0 0 0 0 0 4.3720 -2.3077 1.8025 N 0 0 0 0 0 0 3.1475 -1.9885 2.2873 N 0 0 0 0 0 0 2.0740 -1.7134 1.5349 C 0 0 0 0 0 0 2.0827 -1.7263 0.3046 O 0 0 0 0 0 0 0.8640 -1.3890 2.3496 C 0 0 0 0 0 0 -0.3912 -1.0680 1.8990 C 0 0 0 0 0 0 -1.1089 -0.8797 3.0709 N 0 0 0 0 0 0 -0.3301 -1.0427 4.1645 N 0 0 0 0 0 0 0.8570 -1.3516 3.7498 N 0 0 0 0 0 0 -2.4699 -0.5535 3.2319 C 0 0 0 0 0 0 -2.9144 0.7152 3.7039 C 0 0 0 0 0 0 -4.2196 0.7465 3.7544 N 0 0 0 0 0 0 -4.6214 -0.5226 3.3037 O 0 0 0 0 0 0 -3.5063 -1.3167 2.9844 N 0 0 0 0 0 0 -2.1370 1.8257 4.0612 N 0 0 0 0 0 0 -0.9618 -0.9198 0.5161 C 0 0 0 0 0 0 -1.7400 0.3029 0.3439 N 0 0 0 0 0 0 -3.1198 0.2498 -0.1429 C 0 0 0 0 0 0 -3.6869 1.6735 0.0399 C 0 0 0 0 0 0 -2.4636 2.4285 0.4751 C 0 0 0 0 0 0 -1.3811 1.5682 0.6168 C 0 0 0 0 0 0 -0.1216 2.0537 1.0144 C 0 0 0 0 0 0 0.0132 3.4350 1.2776 C 0 0 0 0 0 0 -1.0948 4.3053 1.1404 C 0 0 0 0 0 0 -2.3516 3.8056 0.7331 C 0 0 0 0 0 0 10.9153 -3.0790 -0.5725 H 0 0 0 0 0 0 10.4600 -4.8013 -0.5855 H 0 0 0 0 0 0 10.3361 -3.8361 -2.0511 H 0 0 0 0 0 0 10.4091 -3.8805 1.5767 H 0 0 0 0 0 0 9.6088 -3.6905 3.8848 H 0 0 0 0 0 0 7.2668 -3.0815 4.3596 H 0 0 0 0 0 0 5.4396 -2.5747 0.1400 H 0 0 0 0 0 0 5.0764 -2.4973 3.7240 H 0 0 0 0 0 0 3.0251 -1.9524 3.2906 H 0 0 0 0 0 0 -1.2195 1.8770 3.6414 H 0 0 0 0 0 0 -2.6272 2.7059 4.0927 H 0 0 0 0 0 0 -1.5845 -1.7857 0.2867 H 0 0 0 0 0 0 -0.1696 -0.9133 -0.2321 H 0 0 0 0 0 0 -3.1128 -0.0265 -1.1982 H 0 0 0 0 0 0 -3.7145 -0.4909 0.3923 H 0 0 0 0 0 0 -4.4473 1.7077 0.8207 H 0 0 0 0 0 0 -4.0985 2.0770 -0.8853 H 0 0 0 0 0 0 0.7260 1.3916 1.1104 H 0 0 0 0 0 0 0.9723 3.8300 1.5790 H 0 0 0 0 0 0 -0.9767 5.3608 1.3406 H 0 0 0 0 0 0 -3.2015 4.4627 0.6206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC02252933 > 44.4673 > 5.61545e-05 > 1 $$$$ ZINC02285344 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -2.6776 5.0213 4.2520 C 0 0 0 0 0 0 -1.4547 4.1265 4.3015 C 0 0 0 0 0 0 -0.3478 4.4919 5.0833 C 0 0 0 0 0 0 0.7805 3.6587 5.1299 C 0 0 0 0 0 0 0.8204 2.4405 4.4179 C 0 0 0 0 0 0 -0.3018 2.0560 3.6130 C 0 0 0 0 0 0 -1.4237 2.9249 3.5714 C 0 0 0 0 0 0 -0.3244 0.7987 2.7262 C 0 0 1 0 0 0 0.6957 0.4291 2.6483 H 0 0 0 0 0 0 -1.2165 -0.3555 3.2014 C 0 0 0 0 0 0 -2.5037 -0.1477 3.7554 C 0 0 0 0 0 0 -3.3038 -1.2417 4.1377 C 0 0 0 0 0 0 -2.8304 -2.5557 3.9753 C 0 0 0 0 0 0 -1.5506 -2.7763 3.4373 C 0 0 0 0 0 0 -0.7504 -1.6838 3.0538 C 0 0 0 0 0 0 -0.4748 0.1516 0.2989 C 0 0 0 0 0 0 -0.4818 0.8631 -1.0434 C 0 0 0 0 0 0 -0.4006 2.0911 -1.0404 O 0 0 0 0 0 0 -0.5751 0.1310 -2.1597 N 0 0 0 0 0 0 -0.6324 0.7612 -3.4007 N 0 0 0 0 0 0 2.0524 1.7375 4.5325 N 0 0 0 0 0 0 2.2385 0.4582 4.8898 C 0 0 0 0 0 0 1.3341 -0.3681 4.9386 O 0 0 0 0 0 0 3.6493 0.0757 5.2193 C 0 0 0 0 0 0 4.7417 0.6472 4.5318 C 0 0 0 0 0 0 6.0666 0.2593 4.8408 C 0 0 0 0 0 0 6.2937 -0.7227 5.8319 C 0 0 0 0 0 0 5.2045 -1.3026 6.5366 C 0 0 0 0 0 0 3.8874 -0.9007 6.2067 C 0 0 0 0 0 0 5.4773 -2.2226 7.5286 O 0 0 0 0 0 0 4.4035 -2.7563 8.2896 C 0 0 0 0 0 0 7.6070 -1.0443 6.0924 O 0 0 0 0 0 0 7.9308 -2.4261 6.1566 C 0 0 0 0 0 0 7.1778 0.7763 4.2073 O 0 0 0 0 0 0 7.0178 1.8721 3.3205 C 0 0 0 0 0 0 -3.4355 4.6646 4.9505 H 0 0 0 0 0 0 -2.4259 6.0475 4.5239 H 0 0 0 0 0 0 -3.1129 5.0404 3.2525 H 0 0 0 0 0 0 -0.3573 5.4118 5.6525 H 0 0 0 0 0 0 1.6182 3.9686 5.7403 H 0 0 0 0 0 0 -2.2926 2.6883 2.9758 H 0 0 0 0 0 0 -2.9083 0.8371 3.9220 H 0 0 0 0 0 0 -4.2812 -1.0759 4.5703 H 0 0 0 0 0 0 -3.4422 -3.3939 4.2802 H 0 0 0 0 0 0 -1.1791 -3.7868 3.3344 H 0 0 0 0 0 0 0.2388 -1.8835 2.6666 H 0 0 0 0 0 0 -1.2588 -0.6065 0.3381 H 0 0 0 0 0 0 0.4891 -0.3439 0.4243 H 0 0 0 0 0 0 -0.6463 -0.8793 -2.1461 H 0 0 0 0 0 0 -0.7460 1.7659 -3.2557 H 0 0 0 0 0 0 0.2396 0.6170 -3.9090 H 0 0 0 0 0 0 2.8745 2.3057 4.6803 H 0 0 0 0 0 0 4.5578 1.3723 3.7555 H 0 0 0 0 0 0 3.0327 -1.3267 6.7114 H 0 0 0 0 0 0 3.7146 -3.3252 7.6640 H 0 0 0 0 0 0 4.8018 -3.4373 9.0417 H 0 0 0 0 0 0 3.8562 -1.9721 8.8144 H 0 0 0 0 0 0 7.8841 -2.7904 7.1829 H 0 0 0 0 0 0 7.2783 -3.0376 5.5312 H 0 0 0 0 0 0 8.9528 -2.5704 5.8070 H 0 0 0 0 0 0 6.4447 1.5886 2.4372 H 0 0 0 0 0 0 6.5367 2.7184 3.8124 H 0 0 0 0 0 0 7.9997 2.2034 2.9821 H 0 0 0 0 0 0 -0.6840 1.1731 1.3478 N 0 3 0 0 0 0 -0.1367 1.9744 1.0558 H 0 0 0 0 0 0 -1.6482 1.4635 1.3210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 64 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 64 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 M CHG 1 64 1 M END > ZINC02285344 > 8_R_64_6_10_9 > 4.02911 > 5.76987e-05 > 1 > 8_R_64_6_10_9 $$$$ ZINC02292197 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.9276 -1.3041 -0.5822 C 0 0 0 0 0 0 -4.6699 -0.4683 -0.4082 C 0 0 0 0 0 0 -3.7180 -0.8705 0.5529 C 0 0 0 0 0 0 -2.5337 -0.1326 0.7397 C 0 0 0 0 0 0 -2.2691 1.0228 -0.0261 C 0 0 0 0 0 0 -3.2166 1.4165 -0.9948 C 0 0 0 0 0 0 -4.4095 0.6902 -1.1863 C 0 0 0 0 0 0 -5.5721 1.3203 -2.4161 S 0 0 0 0 0 0 -5.0227 2.5472 -3.0124 O 0 0 0 0 0 0 -6.0295 0.2119 -3.2644 O 0 0 0 0 0 0 -6.9116 1.8041 -1.4710 N 0 0 2 0 0 0 -6.7712 2.9614 -0.5983 C 0 0 0 0 0 0 -7.8341 2.8538 0.4955 C 0 0 0 0 0 0 -7.6548 1.6085 1.1483 O 0 0 0 0 0 0 -1.0212 1.7862 0.1716 C 0 0 0 0 0 0 -0.9706 3.1625 0.5179 C 0 0 0 0 0 0 -2.1301 3.9433 0.7554 C 0 0 0 0 0 0 -2.0125 5.3054 1.0944 C 0 0 0 0 0 0 -0.7408 5.8974 1.2093 C 0 0 0 0 0 0 0.4196 5.1300 0.9869 C 0 0 0 0 0 0 0.3108 3.7587 0.6389 C 0 0 0 0 0 0 1.4408 2.9320 0.4095 C 0 0 0 0 0 0 1.3127 1.6210 0.1039 N 0 0 0 0 0 0 0.1064 1.0595 -0.0112 N 0 0 0 0 0 0 2.6890 3.4394 0.4772 N 0 0 0 0 0 0 3.9297 2.9459 0.3051 C 0 0 0 0 0 0 4.3132 1.7040 0.8528 C 0 0 0 0 0 0 5.6232 1.2190 0.6774 C 0 0 0 0 0 0 6.5765 1.9761 -0.0470 C 0 0 0 0 0 0 6.1881 3.2193 -0.5836 C 0 0 0 0 0 0 4.8782 3.7045 -0.4085 C 0 0 0 0 0 0 7.8768 1.5798 -0.2685 O 0 0 0 0 0 0 8.2980 0.3270 0.2731 C 0 0 0 0 0 0 9.7646 0.0862 -0.0916 C 0 0 0 0 0 0 10.3693 -0.8960 0.3204 O 0 0 0 0 0 0 10.3564 0.9824 -0.8725 N 0 0 0 0 0 0 -5.9760 -1.7224 -1.5880 H 0 0 0 0 0 0 -5.9479 -2.1396 0.1178 H 0 0 0 0 0 0 -6.8238 -0.7115 -0.4060 H 0 0 0 0 0 0 -3.8855 -1.7543 1.1520 H 0 0 0 0 0 0 -1.8093 -0.4595 1.4731 H 0 0 0 0 0 0 -3.0240 2.2891 -1.6018 H 0 0 0 0 0 0 -7.2690 1.0132 -0.9344 H 0 0 0 0 0 0 -5.7734 2.9774 -0.1582 H 0 0 0 0 0 0 -6.8837 3.8747 -1.1844 H 0 0 0 0 0 0 -7.7315 3.6703 1.2121 H 0 0 0 0 0 0 -8.8384 2.9132 0.0716 H 0 0 0 0 0 0 -8.2919 1.5377 1.8455 H 0 0 0 0 0 0 -3.1127 3.5027 0.6882 H 0 0 0 0 0 0 -2.8987 5.8987 1.2733 H 0 0 0 0 0 0 -0.6578 6.9419 1.4775 H 0 0 0 0 0 0 1.3819 5.6004 1.1047 H 0 0 0 0 0 0 2.6582 4.4423 0.4532 H 0 0 0 0 0 0 3.6017 1.1107 1.4089 H 0 0 0 0 0 0 5.8649 0.2605 1.1094 H 0 0 0 0 0 0 6.9031 3.8074 -1.1389 H 0 0 0 0 0 0 4.6113 4.6587 -0.8377 H 0 0 0 0 0 0 8.2033 0.3231 1.3600 H 0 0 0 0 0 0 7.7008 -0.4914 -0.1319 H 0 0 0 0 0 0 9.8052 1.7713 -1.1764 H 0 0 0 0 0 0 11.3193 0.8523 -1.1327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02292197 > -5.34653 > 6.1223e-05 > 1 > 11_S_8_12_43 $$$$ ZINC02295206 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.6969 -2.3565 -0.6475 C 0 0 0 0 0 0 -4.3218 -1.7141 -0.5659 C 0 0 0 0 0 0 -3.3884 -2.2210 0.3634 C 0 0 0 0 0 0 -2.1060 -1.6499 0.4717 C 0 0 0 0 0 0 -1.7270 -0.5584 -0.3384 C 0 0 0 0 0 0 -2.6583 -0.0586 -1.2729 C 0 0 0 0 0 0 -3.9456 -0.6212 -1.3891 C 0 0 0 0 0 0 -5.0586 0.0938 -2.6158 S 0 0 0 0 0 0 -6.4031 0.2554 -2.0479 O 0 0 0 0 0 0 -4.3792 1.2210 -3.2680 O 0 0 0 0 0 0 -5.1634 -1.1237 -3.7965 N 0 0 0 0 0 0 -0.3801 0.0316 -0.2230 C 0 0 0 0 0 0 -0.1282 1.3798 0.1416 C 0 0 0 0 0 0 -1.1589 2.2955 0.4707 C 0 0 0 0 0 0 -0.8436 3.6215 0.8260 C 0 0 0 0 0 0 0.4990 4.0424 0.8642 C 0 0 0 0 0 0 1.5334 3.1396 0.5467 C 0 0 0 0 0 0 1.2248 1.8035 0.1819 C 0 0 0 0 0 0 2.2190 0.8455 -0.1453 C 0 0 0 0 0 0 1.9003 -0.4281 -0.4708 N 0 0 0 0 0 0 0.6264 -0.8280 -0.5064 N 0 0 0 0 0 0 3.5242 1.1865 -0.1577 N 0 0 0 0 0 0 4.6758 0.5474 -0.4366 C 0 0 0 0 0 0 4.9324 -0.7554 0.0391 C 0 0 0 0 0 0 6.1535 -1.3942 -0.2488 C 0 0 0 0 0 0 7.1447 -0.7335 -1.0153 C 0 0 0 0 0 0 6.8845 0.5710 -1.4790 C 0 0 0 0 0 0 5.6634 1.2100 -1.1917 C 0 0 0 0 0 0 8.3645 -1.2812 -1.3451 O 0 0 0 0 0 0 8.6520 -2.6035 -0.8880 C 0 0 0 0 0 0 10.0455 -3.0133 -1.3696 C 0 0 0 0 0 0 10.5316 -4.0950 -1.0632 O 0 0 0 0 0 0 10.7076 -2.1518 -2.1329 N 0 0 0 0 0 0 -5.9437 -2.6295 -1.6732 H 0 0 0 0 0 0 -5.7488 -3.2644 -0.0464 H 0 0 0 0 0 0 -6.4606 -1.6709 -0.2794 H 0 0 0 0 0 0 -3.6481 -3.0555 0.9992 H 0 0 0 0 0 0 -1.3972 -2.0547 1.1811 H 0 0 0 0 0 0 -2.3776 0.7674 -1.9100 H 0 0 0 0 0 0 -4.2861 -1.1548 -4.3110 H 0 0 0 0 0 0 -5.9352 -0.8949 -4.4186 H 0 0 0 0 0 0 -2.1940 1.9884 0.4614 H 0 0 0 0 0 0 -1.6327 4.3176 1.0762 H 0 0 0 0 0 0 0.7333 5.0599 1.1459 H 0 0 0 0 0 0 2.5538 3.4807 0.6054 H 0 0 0 0 0 0 3.6227 2.1853 -0.1426 H 0 0 0 0 0 0 4.1906 -1.2770 0.6266 H 0 0 0 0 0 0 6.2986 -2.3931 0.1322 H 0 0 0 0 0 0 7.6299 1.0875 -2.0647 H 0 0 0 0 0 0 5.4936 2.2081 -1.5670 H 0 0 0 0 0 0 8.6322 -2.6499 0.2019 H 0 0 0 0 0 0 7.9253 -3.3165 -1.2805 H 0 0 0 0 0 0 10.2538 -1.2765 -2.3486 H 0 0 0 0 0 0 11.6256 -2.3915 -2.4671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02295206 > -5.93209 > 9.86463e-05 > 1 $$$$ ZINC02296450 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.9840 -0.8410 -0.0246 C 0 0 0 0 0 0 -3.1022 0.3053 0.4428 C 0 0 0 0 0 0 -2.2873 0.1170 1.5795 C 0 0 0 0 0 0 -1.4542 1.1539 2.0412 C 0 0 0 0 0 0 -1.4129 2.4011 1.3819 C 0 0 0 0 0 0 -2.2169 2.5813 0.2364 C 0 0 0 0 0 0 -3.0601 1.5533 -0.2314 C 0 0 0 0 0 0 -4.0919 1.9154 -1.6673 S 0 0 0 0 0 0 -3.8629 3.3085 -2.0781 O 0 0 0 0 0 0 -3.9933 0.8215 -2.6423 O 0 0 0 0 0 0 -5.6826 1.8573 -1.0228 N 0 0 1 0 0 0 -6.1220 2.9055 -0.0994 C 0 0 0 0 0 0 -7.0077 3.9179 -0.8378 C 0 0 0 0 0 0 -6.8370 2.2611 1.0948 C 0 0 0 0 0 0 -0.5363 3.4827 1.8722 C 0 0 0 0 0 0 -0.9939 4.7706 2.2574 C 0 0 0 0 0 0 -2.3631 5.1392 2.2500 C 0 0 0 0 0 0 -2.7526 6.4344 2.6434 C 0 0 0 0 0 0 -1.7840 7.3684 3.0562 C 0 0 0 0 0 0 -0.4212 7.0116 3.0783 C 0 0 0 0 0 0 -0.0188 5.7111 2.6780 C 0 0 0 0 0 0 1.3359 5.2895 2.6846 C 0 0 0 0 0 0 1.6927 4.0365 2.3222 N 0 0 0 0 0 0 0.7751 3.1508 1.9258 N 0 0 0 0 0 0 2.3191 6.1407 3.0435 N 0 0 0 0 0 0 3.6598 6.0638 3.1389 C 0 0 0 0 0 0 4.2964 4.9482 3.7216 C 0 0 0 0 0 0 5.6993 4.9008 3.8293 C 0 0 0 0 0 0 6.4908 5.9774 3.3593 C 0 0 0 0 0 0 5.8470 7.0918 2.7864 C 0 0 0 0 0 0 4.4442 7.1395 2.6783 C 0 0 0 0 0 0 7.8660 6.0157 3.4226 O 0 0 0 0 0 0 8.5422 4.9010 4.0058 C 0 0 0 0 0 0 10.0516 5.1508 3.9712 C 0 0 0 0 0 0 10.8389 4.3588 4.4743 O 0 0 0 0 0 0 10.4754 6.2586 3.3742 N 0 0 0 0 0 0 -3.6897 -1.1691 -1.0217 H 0 0 0 0 0 0 -3.9043 -1.7012 0.6401 H 0 0 0 0 0 0 -5.0319 -0.5443 -0.0520 H 0 0 0 0 0 0 -2.2910 -0.8276 2.1046 H 0 0 0 0 0 0 -0.8290 0.9923 2.9087 H 0 0 0 0 0 0 -2.1869 3.5240 -0.2904 H 0 0 0 0 0 0 -6.3365 1.6984 -1.7871 H 0 0 0 0 0 0 -5.2427 3.4313 0.2773 H 0 0 0 0 0 0 -7.9098 3.4520 -1.2358 H 0 0 0 0 0 0 -7.3191 4.7235 -0.1720 H 0 0 0 0 0 0 -6.4719 4.3760 -1.6709 H 0 0 0 0 0 0 -6.1807 1.5617 1.6146 H 0 0 0 0 0 0 -7.1507 3.0143 1.8183 H 0 0 0 0 0 0 -7.7258 1.7120 0.7817 H 0 0 0 0 0 0 -3.1220 4.4323 1.9524 H 0 0 0 0 0 0 -3.7976 6.7127 2.6355 H 0 0 0 0 0 0 -2.0912 8.3585 3.3646 H 0 0 0 0 0 0 0.2983 7.7368 3.4212 H 0 0 0 0 0 0 1.9787 7.0849 3.0435 H 0 0 0 0 0 0 3.7114 4.1163 4.0869 H 0 0 0 0 0 0 6.1383 4.0224 4.2760 H 0 0 0 0 0 0 6.4367 7.9198 2.4228 H 0 0 0 0 0 0 3.9826 8.0059 2.2288 H 0 0 0 0 0 0 8.2353 4.7609 5.0434 H 0 0 0 0 0 0 8.3293 3.9850 3.4526 H 0 0 0 0 0 0 9.7768 6.8722 2.9816 H 0 0 0 0 0 0 11.4617 6.4513 3.3324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02296450 > 4.71741 > 4.61287e-05 > 1 > 11_R_8_12_43 $$$$ ZINC02297135 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -6.1145 -1.6490 -6.1317 C 0 0 0 0 0 0 -5.2688 -2.6443 -5.3261 C 0 0 0 0 0 0 -4.0632 -1.9967 -4.7864 N 0 0 0 0 0 0 -2.9023 -1.8769 -5.6810 C 0 0 0 0 0 0 -2.0130 -3.1232 -5.5853 C 0 0 0 0 0 0 -4.1455 -1.0411 -3.3428 S 0 0 0 0 0 0 -5.4471 -1.2983 -2.7092 O 0 0 0 0 0 0 -3.7653 0.3298 -3.7159 O 0 0 0 0 0 0 -2.8453 -1.7537 -2.3121 C 0 0 0 0 0 0 -1.6940 -0.9683 -2.1004 C 0 0 0 0 0 0 -0.6196 -1.4425 -1.3192 C 0 0 0 0 0 0 -0.7142 -2.7343 -0.7600 C 0 0 0 0 0 0 -1.8567 -3.5305 -0.9666 C 0 0 0 0 0 0 -2.9329 -3.0519 -1.7440 C 0 0 0 0 0 0 -4.1392 -3.9515 -1.9506 C 0 0 0 0 0 0 0.5862 -0.6186 -1.1113 C 0 0 0 0 0 0 0.5851 0.6586 -0.4920 C 0 0 0 0 0 0 -0.5861 1.2620 0.0308 C 0 0 0 0 0 0 -0.5216 2.5332 0.6338 C 0 0 0 0 0 0 0.7098 3.2081 0.7288 C 0 0 0 0 0 0 1.8830 2.6155 0.2210 C 0 0 0 0 0 0 1.8265 1.3379 -0.3940 C 0 0 0 0 0 0 2.9712 0.6864 -0.9219 C 0 0 0 0 0 0 2.8945 -0.5406 -1.4857 N 0 0 0 0 0 0 1.7263 -1.1815 -1.5763 N 0 0 0 0 0 0 4.1786 1.2880 -0.8898 N 0 0 0 0 0 0 5.4136 0.9843 -1.3331 C 0 0 0 0 0 0 5.9560 -0.3113 -1.1906 C 0 0 0 0 0 0 7.2587 -0.5931 -1.6437 C 0 0 0 0 0 0 8.0411 0.4225 -2.2327 C 0 0 0 0 0 0 7.5026 1.7191 -2.3716 C 0 0 0 0 0 0 6.1980 1.9981 -1.9209 C 0 0 0 0 0 0 9.4556 0.1209 -2.7176 C 0 0 0 0 0 0 10.5294 0.3837 -1.6517 C 0 0 0 0 0 0 11.7168 0.3670 -1.9493 O 0 0 0 0 0 0 10.1489 0.6230 -0.4008 N 0 0 0 0 0 0 -6.4255 -0.8079 -5.5106 H 0 0 0 0 0 0 -5.5663 -1.2489 -6.9843 H 0 0 0 0 0 0 -7.0168 -2.1272 -6.5129 H 0 0 0 0 0 0 -4.9849 -3.4919 -5.9503 H 0 0 0 0 0 0 -5.8625 -3.0499 -4.5062 H 0 0 0 0 0 0 -3.2353 -1.7216 -6.7074 H 0 0 0 0 0 0 -2.3237 -0.9917 -5.4121 H 0 0 0 0 0 0 -1.6380 -3.2677 -4.5718 H 0 0 0 0 0 0 -2.5543 -4.0241 -5.8739 H 0 0 0 0 0 0 -1.1489 -3.0319 -6.2439 H 0 0 0 0 0 0 -1.6295 0.0115 -2.5509 H 0 0 0 0 0 0 0.1080 -3.1188 -0.1721 H 0 0 0 0 0 0 -1.8956 -4.5170 -0.5270 H 0 0 0 0 0 0 -4.3133 -4.1233 -3.0117 H 0 0 0 0 0 0 -3.9951 -4.9249 -1.4816 H 0 0 0 0 0 0 -5.0339 -3.5070 -1.5147 H 0 0 0 0 0 0 -1.5385 0.7557 -0.0201 H 0 0 0 0 0 0 -1.4181 2.9909 1.0297 H 0 0 0 0 0 0 0.7519 4.1808 1.1998 H 0 0 0 0 0 0 2.8157 3.1446 0.3256 H 0 0 0 0 0 0 4.0701 2.2619 -0.6734 H 0 0 0 0 0 0 5.3732 -1.1009 -0.7380 H 0 0 0 0 0 0 7.6513 -1.5941 -1.5351 H 0 0 0 0 0 0 8.0886 2.5057 -2.8254 H 0 0 0 0 0 0 5.8057 2.9970 -2.0422 H 0 0 0 0 0 0 9.5247 -0.9203 -3.0344 H 0 0 0 0 0 0 9.6787 0.7260 -3.5972 H 0 0 0 0 0 0 9.1622 0.6411 -0.1871 H 0 0 0 0 0 0 10.8549 0.7908 0.2968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02297135 > 15.9078 > 0.000111762 > 1 $$$$ ZINC02297647 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.7749 -1.0596 0.0291 C 0 0 0 0 0 0 -3.6730 -0.0214 0.1609 C 0 0 0 0 0 0 -2.6585 -0.2296 1.1195 C 0 0 0 0 0 0 -1.6202 0.7081 1.2774 C 0 0 0 0 0 0 -1.5654 1.8728 0.4823 C 0 0 0 0 0 0 -2.5679 2.0671 -0.4910 C 0 0 0 0 0 0 -3.6185 1.1417 -0.6515 C 0 0 0 0 0 0 -4.8889 1.5477 -1.8665 S 0 0 0 0 0 0 -4.4691 2.7319 -2.6300 O 0 0 0 0 0 0 -5.3122 0.3207 -2.5543 O 0 0 0 0 0 0 -6.2077 2.0335 -0.8744 N 0 0 2 0 0 0 -6.1477 3.2748 -0.0984 C 0 0 0 0 0 0 -7.4466 4.0631 -0.3078 C 0 0 0 0 0 0 -5.8889 2.9660 1.3839 C 0 0 0 0 0 0 -0.4771 2.8546 0.6582 C 0 0 0 0 0 0 -0.6791 4.2286 0.9561 C 0 0 0 0 0 0 -1.9628 4.7962 1.1599 C 0 0 0 0 0 0 -2.0955 6.1680 1.4508 C 0 0 0 0 0 0 -0.9521 6.9823 1.5517 C 0 0 0 0 0 0 0.3296 6.4288 1.3632 C 0 0 0 0 0 0 0.4730 5.0494 1.0632 C 0 0 0 0 0 0 1.7357 4.4322 0.8695 C 0 0 0 0 0 0 1.8488 3.1099 0.6099 N 0 0 0 0 0 0 0.7646 2.3368 0.5080 N 0 0 0 0 0 0 2.8716 5.1577 0.9263 N 0 0 0 0 0 0 4.1826 4.8906 0.7768 C 0 0 0 0 0 0 4.7775 3.7561 1.3672 C 0 0 0 0 0 0 6.1552 3.5097 1.2141 C 0 0 0 0 0 0 6.9642 4.4028 0.4696 C 0 0 0 0 0 0 6.3643 5.5381 -0.1096 C 0 0 0 0 0 0 4.9867 5.7847 0.0430 C 0 0 0 0 0 0 8.3167 4.2407 0.2672 O 0 0 0 0 0 0 8.9504 3.0992 0.8460 C 0 0 0 0 0 0 10.4416 3.1051 0.4993 C 0 0 0 0 0 0 11.1914 2.2519 0.9680 O 0 0 0 0 0 0 10.8709 4.0674 -0.3245 N 0 0 0 0 0 0 12.2506 4.2204 -0.7617 C 0 0 0 0 0 0 -4.6688 -1.6058 -0.9091 H 0 0 0 0 0 0 -4.7357 -1.7869 0.8403 H 0 0 0 0 0 0 -5.7610 -0.5979 0.0499 H 0 0 0 0 0 0 -2.6662 -1.1137 1.7413 H 0 0 0 0 0 0 -0.8471 0.5322 2.0130 H 0 0 0 0 0 0 -2.5356 2.9457 -1.1190 H 0 0 0 0 0 0 -6.6422 1.2402 -0.4094 H 0 0 0 0 0 0 -5.3250 3.8841 -0.4780 H 0 0 0 0 0 0 -8.3171 3.5075 0.0425 H 0 0 0 0 0 0 -7.4214 5.0137 0.2259 H 0 0 0 0 0 0 -7.5998 4.2872 -1.3646 H 0 0 0 0 0 0 -4.9498 2.4318 1.5289 H 0 0 0 0 0 0 -5.8284 3.8860 1.9666 H 0 0 0 0 0 0 -6.6872 2.3595 1.8131 H 0 0 0 0 0 0 -2.8509 4.1867 1.1024 H 0 0 0 0 0 0 -3.0759 6.5985 1.6032 H 0 0 0 0 0 0 -1.0610 8.0332 1.7830 H 0 0 0 0 0 0 1.1904 7.0684 1.4695 H 0 0 0 0 0 0 2.6616 6.1375 0.8680 H 0 0 0 0 0 0 4.1785 3.0624 1.9395 H 0 0 0 0 0 0 6.5608 2.6247 1.6790 H 0 0 0 0 0 0 6.9681 6.2273 -0.6805 H 0 0 0 0 0 0 4.5573 6.6612 -0.4187 H 0 0 0 0 0 0 8.8464 3.1093 1.9320 H 0 0 0 0 0 0 8.5109 2.1771 0.4628 H 0 0 0 0 0 0 10.1700 4.7195 -0.6483 H 0 0 0 0 0 0 12.3465 5.0768 -1.4288 H 0 0 0 0 0 0 12.9105 4.3746 0.0935 H 0 0 0 0 0 0 12.5864 3.3296 -1.2949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02297647 > 20.9316 > 6.21326e-05 > 1 > 11_S_8_12_44 $$$$ ZINC02297848 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -8.1666 0.9293 -4.3771 C 0 0 0 0 0 0 -7.2141 -0.0338 -3.6875 C 0 0 0 0 0 0 -7.7568 -1.0715 -2.8997 C 0 0 0 0 0 0 -6.9133 -1.9815 -2.2347 C 0 0 0 0 0 0 -5.5099 -1.8742 -2.3320 C 0 0 0 0 0 0 -4.9691 -0.8401 -3.1236 C 0 0 0 0 0 0 -5.8023 0.0738 -3.8001 C 0 0 0 0 0 0 -4.9933 1.3389 -4.8035 S 0 0 0 0 0 0 -5.5791 2.6389 -4.4496 O 0 0 0 0 0 0 -3.5373 1.1426 -4.7481 O 0 0 0 0 0 0 -5.5207 0.9931 -6.4141 N 0 0 1 0 0 0 -4.9912 -0.0638 -7.2961 C 0 0 0 0 0 0 -4.8441 -1.4031 -6.5504 C 0 0 0 0 0 0 -5.9983 -0.2407 -8.4456 C 0 0 0 0 0 0 -3.6377 0.3868 -7.8745 C 0 0 0 0 0 0 -4.6314 -2.8384 -1.6433 C 0 0 0 0 0 0 -3.6598 -2.4830 -0.6713 C 0 0 0 0 0 0 -3.4605 -1.1509 -0.2298 C 0 0 0 0 0 0 -2.4790 -0.8630 0.7384 C 0 0 0 0 0 0 -1.6960 -1.8995 1.2804 C 0 0 0 0 0 0 -1.8901 -3.2292 0.8563 C 0 0 0 0 0 0 -2.8720 -3.5276 -0.1236 C 0 0 0 0 0 0 -3.1182 -4.8448 -0.5902 C 0 0 0 0 0 0 -4.0745 -5.1070 -1.5101 N 0 0 0 0 0 0 -4.8177 -4.1239 -2.0247 N 0 0 0 0 0 0 -2.3855 -5.8827 -0.1365 N 0 0 0 0 0 0 -2.3470 -7.2052 -0.3852 C 0 0 0 0 0 0 -3.5259 -7.9730 -0.4861 C 0 0 0 0 0 0 -3.4585 -9.3586 -0.7262 C 0 0 0 0 0 0 -2.2039 -10.0020 -0.8630 C 0 0 0 0 0 0 -1.0310 -9.2298 -0.7517 C 0 0 0 0 0 0 -1.0979 -7.8441 -0.5120 C 0 0 0 0 0 0 -2.0439 -11.3492 -1.0997 O 0 0 0 0 0 0 -3.2182 -12.1533 -1.2208 C 0 0 0 0 0 0 -2.8121 -13.6043 -1.4883 C 0 0 0 0 0 0 -3.6511 -14.4910 -1.5889 O 0 0 0 0 0 0 -1.5157 -13.8655 -1.6076 N 0 0 0 0 0 0 -8.0570 0.8815 -5.4592 H 0 0 0 0 0 0 -9.2052 0.6924 -4.1447 H 0 0 0 0 0 0 -7.9890 1.9536 -4.0490 H 0 0 0 0 0 0 -8.8274 -1.1811 -2.8002 H 0 0 0 0 0 0 -7.3438 -2.7788 -1.6442 H 0 0 0 0 0 0 -3.8967 -0.7546 -3.2242 H 0 0 0 0 0 0 -6.4870 1.2665 -6.5723 H 0 0 0 0 0 0 -5.7792 -1.7171 -6.0853 H 0 0 0 0 0 0 -4.5411 -2.1990 -7.2319 H 0 0 0 0 0 0 -4.0792 -1.3531 -5.7756 H 0 0 0 0 0 0 -6.1363 0.6863 -9.0041 H 0 0 0 0 0 0 -5.6592 -0.9964 -9.1556 H 0 0 0 0 0 0 -6.9761 -0.5570 -8.0802 H 0 0 0 0 0 0 -2.8756 0.4878 -7.1020 H 0 0 0 0 0 0 -3.2585 -0.3312 -8.6024 H 0 0 0 0 0 0 -3.7191 1.3513 -8.3772 H 0 0 0 0 0 0 -4.0595 -0.3429 -0.6226 H 0 0 0 0 0 0 -2.3289 0.1550 1.0716 H 0 0 0 0 0 0 -0.9499 -1.6712 2.0293 H 0 0 0 0 0 0 -1.2928 -4.0069 1.3031 H 0 0 0 0 0 0 -1.5675 -5.5482 0.3396 H 0 0 0 0 0 0 -4.4931 -7.5022 -0.3838 H 0 0 0 0 0 0 -4.3886 -9.9000 -0.8017 H 0 0 0 0 0 0 -0.0674 -9.7057 -0.8539 H 0 0 0 0 0 0 -0.1800 -7.2804 -0.4377 H 0 0 0 0 0 0 -3.8074 -12.1197 -0.3031 H 0 0 0 0 0 0 -3.8410 -11.8089 -2.0478 H 0 0 0 0 0 0 -0.8743 -13.0920 -1.5128 H 0 0 0 0 0 0 -1.2157 -14.8091 -1.7850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02297848 > 5.90351 > 9.70355e-05 > 1 > 11_R_8_12_44 $$$$ ZINC02299908 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -6.0413 -1.9861 -6.3230 C 0 0 0 0 0 0 -5.3261 -2.8557 -5.2804 C 0 0 0 0 0 0 -4.1085 -2.1938 -4.7870 N 0 0 0 0 0 0 -2.8893 -2.3292 -5.5980 C 0 0 0 0 0 0 -2.1092 -3.5883 -5.1988 C 0 0 0 0 0 0 -4.2023 -0.9706 -3.5627 S 0 0 0 0 0 0 -5.5568 -1.0112 -2.9922 O 0 0 0 0 0 0 -3.6912 0.2720 -4.1607 O 0 0 0 0 0 0 -3.0294 -1.5523 -2.3190 C 0 0 0 0 0 0 -1.8377 -0.8145 -2.1687 C 0 0 0 0 0 0 -0.8549 -1.1969 -1.2322 C 0 0 0 0 0 0 -1.0831 -2.3495 -0.4511 C 0 0 0 0 0 0 -2.2673 -3.0972 -0.5935 C 0 0 0 0 0 0 -3.2520 -2.7097 -1.5273 C 0 0 0 0 0 0 -4.5075 -3.5549 -1.6552 C 0 0 0 0 0 0 0.3941 -0.4255 -1.0884 C 0 0 0 0 0 0 0.4501 0.9426 -0.7145 C 0 0 0 0 0 0 -0.7030 1.7051 -0.4009 C 0 0 0 0 0 0 -0.5808 3.0599 -0.0361 C 0 0 0 0 0 0 0.6896 3.6624 0.0279 C 0 0 0 0 0 0 1.8444 2.9133 -0.2735 C 0 0 0 0 0 0 1.7303 1.5495 -0.6483 C 0 0 0 0 0 0 2.8534 0.7406 -0.9607 C 0 0 0 0 0 0 2.7206 -0.5631 -1.2956 N 0 0 0 0 0 0 1.5154 -1.1355 -1.3559 N 0 0 0 0 0 0 4.0986 1.2596 -0.9488 N 0 0 0 0 0 0 5.3322 0.7885 -1.2112 C 0 0 0 0 0 0 5.7602 -0.4683 -0.7352 C 0 0 0 0 0 0 7.0626 -0.9297 -1.0056 C 0 0 0 0 0 0 7.9637 -0.1337 -1.7544 C 0 0 0 0 0 0 7.5317 1.1243 -2.2184 C 0 0 0 0 0 0 6.2293 1.5859 -1.9486 C 0 0 0 0 0 0 9.2528 -0.5048 -2.0665 O 0 0 0 0 0 0 9.7135 -1.7777 -1.6108 C 0 0 0 0 0 0 11.1573 -1.9878 -2.0726 C 0 0 0 0 0 0 11.7827 -2.9952 -1.7658 O 0 0 0 0 0 0 11.7061 -1.0366 -2.8190 N 0 0 0 0 0 0 -6.9535 -2.4706 -6.6713 H 0 0 0 0 0 0 -6.3225 -1.0207 -5.9001 H 0 0 0 0 0 0 -5.4130 -1.7984 -7.1933 H 0 0 0 0 0 0 -5.0721 -3.8263 -5.7070 H 0 0 0 0 0 0 -5.9981 -3.0523 -4.4443 H 0 0 0 0 0 0 -3.1459 -2.3571 -6.6573 H 0 0 0 0 0 0 -2.2597 -1.4486 -5.4610 H 0 0 0 0 0 0 -1.8091 -3.5551 -4.1511 H 0 0 0 0 0 0 -2.7018 -4.4907 -5.3490 H 0 0 0 0 0 0 -1.2022 -3.6856 -5.7959 H 0 0 0 0 0 0 -1.6700 0.0552 -2.7872 H 0 0 0 0 0 0 -0.3319 -2.6651 0.2599 H 0 0 0 0 0 0 -2.4093 -3.9771 0.0178 H 0 0 0 0 0 0 -4.6202 -3.9237 -2.6735 H 0 0 0 0 0 0 -4.4725 -4.4223 -0.9959 H 0 0 0 0 0 0 -5.3932 -2.9777 -1.3897 H 0 0 0 0 0 0 -1.6856 1.2584 -0.4308 H 0 0 0 0 0 0 -1.4633 3.6386 0.2012 H 0 0 0 0 0 0 0.7755 4.7012 0.3166 H 0 0 0 0 0 0 2.8065 3.3922 -0.1954 H 0 0 0 0 0 0 4.0565 2.2623 -0.9297 H 0 0 0 0 0 0 5.0892 -1.0909 -0.1611 H 0 0 0 0 0 0 7.3394 -1.9005 -0.6251 H 0 0 0 0 0 0 8.2069 1.7424 -2.7907 H 0 0 0 0 0 0 5.9280 2.5525 -2.3236 H 0 0 0 0 0 0 9.6843 -1.8333 -0.5216 H 0 0 0 0 0 0 9.0982 -2.5817 -2.0177 H 0 0 0 0 0 0 11.1395 -0.2301 -3.0361 H 0 0 0 0 0 0 12.6533 -1.1448 -3.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02299908 > 10.281 > 5.03492e-05 > 1 $$$$ ZINC02300758 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -8.4709 0.9543 -3.8286 C 0 0 0 0 0 0 -7.3123 0.0945 -3.3516 C 0 0 0 0 0 0 -7.5810 -0.9687 -2.4634 C 0 0 0 0 0 0 -6.5379 -1.7888 -1.9930 C 0 0 0 0 0 0 -5.2025 -1.5651 -2.3902 C 0 0 0 0 0 0 -4.9366 -0.5053 -3.2820 C 0 0 0 0 0 0 -5.9719 0.3217 -3.7620 C 0 0 0 0 0 0 -5.5086 1.6348 -4.9098 S 0 0 0 0 0 0 -6.2581 2.8463 -4.5508 O 0 0 0 0 0 0 -4.0440 1.6911 -5.0231 O 0 0 0 0 0 0 -6.1569 1.1157 -6.4265 N 0 0 1 0 0 0 -5.7670 -0.0877 -7.1912 C 0 0 0 0 0 0 -4.2589 -0.3900 -7.0702 C 0 0 0 0 0 0 -6.5978 -1.2908 -6.6986 C 0 0 0 0 0 0 -6.1022 0.2302 -8.6666 C 0 0 0 0 0 0 -5.8602 -0.8806 -9.5041 O 0 0 0 0 0 0 -4.1162 -2.4370 -1.9034 C 0 0 0 0 0 0 -2.9817 -1.9785 -1.1835 C 0 0 0 0 0 0 -2.7945 -0.6217 -0.8182 C 0 0 0 0 0 0 -1.6455 -0.2302 -0.1039 C 0 0 0 0 0 0 -0.6799 -1.1873 0.2602 C 0 0 0 0 0 0 -0.8583 -2.5408 -0.0886 C 0 0 0 0 0 0 -2.0095 -2.9432 -0.8140 C 0 0 0 0 0 0 -2.2489 -4.2897 -1.1914 C 0 0 0 0 0 0 -3.3647 -4.6528 -1.8640 N 0 0 0 0 0 0 -4.2807 -3.7451 -2.2112 N 0 0 0 0 0 0 -1.3521 -5.2548 -0.9008 N 0 0 0 0 0 0 -1.2657 -6.5783 -1.1315 C 0 0 0 0 0 0 -2.3715 -7.4343 -0.9473 C 0 0 0 0 0 0 -2.2503 -8.8183 -1.1753 C 0 0 0 0 0 0 -1.0125 -9.3709 -1.5865 C 0 0 0 0 0 0 0.0895 -8.5107 -1.7593 C 0 0 0 0 0 0 -0.0314 -7.1266 -1.5318 C 0 0 0 0 0 0 -0.8033 -10.7095 -1.8331 O 0 0 0 0 0 0 -1.9053 -11.6029 -1.6695 C 0 0 0 0 0 0 -1.4655 -13.0316 -1.9999 C 0 0 0 0 0 0 -2.2469 -13.9697 -1.8611 O 0 0 0 0 0 0 -0.2129 -13.1965 -2.4391 N 0 0 0 0 0 0 0.3691 -14.4802 -2.8015 C 0 0 0 0 0 0 -8.4769 1.0438 -4.9137 H 0 0 0 0 0 0 -9.4296 0.5289 -3.5310 H 0 0 0 0 0 0 -8.4057 1.9537 -3.3972 H 0 0 0 0 0 0 -8.5920 -1.1672 -2.1369 H 0 0 0 0 0 0 -6.7607 -2.6072 -1.3220 H 0 0 0 0 0 0 -3.9224 -0.3298 -3.6103 H 0 0 0 0 0 0 -7.1520 1.3194 -6.4700 H 0 0 0 0 0 0 -3.9751 -0.6739 -6.0582 H 0 0 0 0 0 0 -3.9701 -1.2217 -7.7137 H 0 0 0 0 0 0 -3.6529 0.4680 -7.3630 H 0 0 0 0 0 0 -7.6686 -1.0978 -6.7633 H 0 0 0 0 0 0 -6.3955 -2.1790 -7.2990 H 0 0 0 0 0 0 -6.3666 -1.5605 -5.6697 H 0 0 0 0 0 0 -7.1487 0.5196 -8.7757 H 0 0 0 0 0 0 -5.5040 1.0734 -9.0181 H 0 0 0 0 0 0 -5.9735 -0.6127 -10.4034 H 0 0 0 0 0 0 -3.5291 0.1268 -1.0748 H 0 0 0 0 0 0 -1.5057 0.8065 0.1712 H 0 0 0 0 0 0 0.1958 -0.8799 0.8155 H 0 0 0 0 0 0 -0.1155 -3.2570 0.2217 H 0 0 0 0 0 0 -0.4763 -4.8448 -0.6317 H 0 0 0 0 0 0 -3.3244 -7.0334 -0.6332 H 0 0 0 0 0 0 -3.1269 -9.4293 -1.0272 H 0 0 0 0 0 0 1.0393 -8.9173 -2.0727 H 0 0 0 0 0 0 0.8313 -6.4943 -1.6790 H 0 0 0 0 0 0 -2.2704 -11.5812 -0.6417 H 0 0 0 0 0 0 -2.7254 -11.3315 -2.3360 H 0 0 0 0 0 0 0.3452 -12.3571 -2.5131 H 0 0 0 0 0 0 1.4007 -14.3523 -3.1292 H 0 0 0 0 0 0 0.3606 -15.1611 -1.9490 H 0 0 0 0 0 0 -0.1947 -14.9431 -3.6130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC02300758 > 11.8301 > 0.000116445 > 1 > 11_R_8_12_46 $$$$ ZINC02309725 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.2115 -0.2811 -3.2238 C 0 0 0 0 0 0 6.7697 -0.7892 -1.9026 C 0 0 0 0 0 0 6.1586 -0.5276 -0.6487 C 0 0 0 0 0 0 6.7842 -1.0497 0.5240 C 0 0 0 0 0 0 7.9668 -1.8217 0.3727 C 0 0 0 0 0 0 8.4686 -2.0251 -0.9295 C 0 0 0 0 0 0 7.8867 -1.5292 -2.0336 N 0 0 0 0 0 0 9.9304 -2.9714 -1.2583 S 0 0 0 0 0 0 10.1738 -2.9336 -3.0661 C 0 0 0 0 0 0 11.4046 -3.6982 -3.5493 C 0 0 0 0 0 0 11.6500 -3.8001 -4.7442 O 0 0 0 0 0 0 12.2010 -4.2482 -2.6395 N 0 0 0 0 0 0 8.6569 -2.3835 1.5310 C 0 0 0 0 0 0 9.1982 -2.8292 2.4515 N 0 0 0 0 0 0 6.2163 -0.7983 1.8680 C 0 0 0 0 0 0 6.3031 0.4772 2.4594 C 0 0 0 0 0 0 5.6958 0.7334 3.7016 C 0 0 0 0 0 0 4.9922 -0.2895 4.3830 C 0 0 0 0 0 0 4.9216 -1.5799 3.8110 C 0 0 0 0 0 0 5.5330 -1.8218 2.5569 C 0 0 0 0 0 0 4.2246 -2.5416 4.5113 O 0 0 0 0 0 0 4.3574 -3.8973 4.1115 C 0 0 0 0 0 0 4.3578 -0.1052 5.5933 O 0 0 0 0 0 0 4.3832 1.1866 6.1811 C 0 0 0 0 0 0 4.9173 0.3316 -0.5737 C 0 0 0 0 0 0 4.8936 1.4218 -1.1391 O 0 0 0 0 0 0 3.8837 -0.1958 0.1063 N 0 0 0 0 0 0 2.6461 0.4115 0.4423 C 0 0 0 0 0 0 2.0121 -0.0169 1.6286 C 0 0 0 0 0 0 0.7740 0.5321 2.0133 C 0 0 0 0 0 0 0.1540 1.5064 1.2086 C 0 0 0 0 0 0 0.7731 1.9293 0.0172 C 0 0 0 0 0 0 2.0126 1.3831 -0.3688 C 0 0 0 0 0 0 6.3386 0.7992 -3.2982 H 0 0 0 0 0 0 6.7231 -0.7343 -4.0738 H 0 0 0 0 0 0 5.1503 -0.5124 -3.3161 H 0 0 0 0 0 0 9.2921 -3.3501 -3.5540 H 0 0 0 0 0 0 10.2586 -1.8970 -3.3938 H 0 0 0 0 0 0 11.9619 -4.1452 -1.6640 H 0 0 0 0 0 0 13.0156 -4.7535 -2.9462 H 0 0 0 0 0 0 6.8186 1.2754 1.9436 H 0 0 0 0 0 0 5.7766 1.7302 4.1068 H 0 0 0 0 0 0 5.4782 -2.7943 2.0925 H 0 0 0 0 0 0 3.8834 -4.0752 3.1456 H 0 0 0 0 0 0 5.4043 -4.2012 4.0640 H 0 0 0 0 0 0 3.8624 -4.5365 4.8426 H 0 0 0 0 0 0 3.9102 1.9281 5.5357 H 0 0 0 0 0 0 3.8281 1.1649 7.1188 H 0 0 0 0 0 0 5.4025 1.5008 6.4095 H 0 0 0 0 0 0 4.0635 -1.0769 0.5573 H 0 0 0 0 0 0 2.4735 -0.7592 2.2647 H 0 0 0 0 0 0 0.3011 0.2058 2.9285 H 0 0 0 0 0 0 -0.7962 1.9281 1.5039 H 0 0 0 0 0 0 0.2975 2.6740 -0.6044 H 0 0 0 0 0 0 2.4599 1.7191 -1.2929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 3 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02309725 > -40.6745 > 0.000152367 > 1 $$$$ ZINC02315723 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.4375 2.8401 0.2930 C 0 0 0 0 0 0 0.8037 4.2032 0.0711 C 0 0 0 0 0 0 1.3163 5.0260 -0.9589 C 0 0 0 0 0 0 0.7563 6.2935 -1.2107 C 0 0 0 0 0 0 -0.3174 6.7388 -0.4157 C 0 0 0 0 0 0 -0.8439 5.9406 0.6158 C 0 0 0 0 0 0 -0.2838 4.6705 0.8603 C 0 0 0 0 0 0 -1.0344 3.6828 2.1709 S 0 0 0 0 0 0 -2.0692 4.4698 2.8575 O 0 0 0 0 0 0 0.0052 2.9729 2.9287 O 0 0 0 0 0 0 -1.8809 2.4455 1.3194 N 0 0 0 0 0 0 -2.6648 2.5484 0.2323 C 0 0 0 0 0 0 -3.4173 3.7123 -0.0316 C 0 0 0 0 0 0 -4.2125 3.8024 -1.1895 C 0 0 0 0 0 0 -4.2757 2.7206 -2.1015 C 0 0 0 0 0 0 -3.5380 1.5539 -1.8207 C 0 0 0 0 0 0 -2.7408 1.4639 -0.6639 C 0 0 0 0 0 0 -5.0218 2.7240 -3.2589 O 0 0 0 0 0 0 -5.7271 3.9187 -3.5988 C 0 0 0 0 0 0 -6.4440 3.7215 -4.9363 C 0 0 0 0 0 0 -7.0742 4.6323 -5.4586 O 0 0 0 0 0 0 -6.3576 2.5264 -5.5086 N 0 0 0 0 0 0 -0.9230 8.0515 -0.6864 C 0 0 0 0 0 0 -0.9808 9.1656 0.2964 C 0 0 0 0 0 0 -0.4050 9.0640 1.5847 C 0 0 0 0 0 0 -0.4848 10.1418 2.4883 C 0 0 0 0 0 0 -1.1336 11.3330 2.1127 C 0 0 0 0 0 0 -1.6992 11.4500 0.8288 C 0 0 0 0 0 0 -1.6220 10.3729 -0.0810 C 0 0 0 0 0 0 -2.2051 10.4886 -1.4611 C 0 0 0 0 0 0 -2.7811 11.5000 -1.8531 O 0 0 0 0 0 0 -2.0375 9.3971 -2.2316 N 0 0 0 0 0 0 -2.4058 9.4266 -3.1704 H 0 0 0 0 0 0 -1.4234 8.2136 -1.8715 N 0 0 0 0 0 0 0.6830 2.0545 0.3146 H 0 0 0 0 0 0 2.1423 2.5943 -0.5016 H 0 0 0 0 0 0 1.9840 2.8233 1.2366 H 0 0 0 0 0 0 2.1411 4.6867 -1.5694 H 0 0 0 0 0 0 1.1459 6.9131 -2.0068 H 0 0 0 0 0 0 -1.6771 6.2877 1.2101 H 0 0 0 0 0 0 -1.5587 1.5235 1.5615 H 0 0 0 0 0 0 -3.4044 4.5461 0.6546 H 0 0 0 0 0 0 -4.7677 4.7140 -1.3486 H 0 0 0 0 0 0 -3.5815 0.7185 -2.5036 H 0 0 0 0 0 0 -2.1826 0.5573 -0.4814 H 0 0 0 0 0 0 -6.4714 4.1591 -2.8381 H 0 0 0 0 0 0 -5.0406 4.7617 -3.6932 H 0 0 0 0 0 0 -5.8220 1.8165 -5.0317 H 0 0 0 0 0 0 -6.8199 2.3664 -6.3878 H 0 0 0 0 0 0 0.1051 8.1647 1.8960 H 0 0 0 0 0 0 -0.0462 10.0547 3.4721 H 0 0 0 0 0 0 -1.1943 12.1594 2.8067 H 0 0 0 0 0 0 -2.1913 12.3681 0.5380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 34 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC02315723 > -3.2886 > 0.000139189 > 1 $$$$ ZINC02315723 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7135 3.1060 0.0532 C 0 0 0 0 0 0 0.9547 4.4171 -0.0631 C 0 0 0 0 0 0 1.3617 5.3526 -1.0383 C 0 0 0 0 0 0 0.6763 6.5734 -1.1879 C 0 0 0 0 0 0 -0.4230 6.8938 -0.3635 C 0 0 0 0 0 0 -0.8261 5.9593 0.6123 C 0 0 0 0 0 0 -0.1521 4.7315 0.7679 C 0 0 0 0 0 0 -0.7848 3.5982 2.0226 S 0 0 0 0 0 0 -1.8620 4.2484 2.7835 O 0 0 0 0 0 0 0.3293 2.9304 2.7098 O 0 0 0 0 0 0 -1.5474 2.3531 1.1059 N 0 0 0 0 0 0 -2.3684 2.4610 0.0467 C 0 0 0 0 0 0 -3.2236 3.5708 -0.1195 C 0 0 0 0 0 0 -4.0594 3.6671 -1.2481 C 0 0 0 0 0 0 -4.0617 2.6442 -2.2276 C 0 0 0 0 0 0 -3.2168 1.5317 -2.0469 C 0 0 0 0 0 0 -2.3791 1.4357 -0.9195 C 0 0 0 0 0 0 -4.8441 2.6560 -3.3606 O 0 0 0 0 0 0 -5.7441 3.7503 -3.5445 C 0 0 0 0 0 0 -6.5331 3.5436 -4.8395 C 0 0 0 0 0 0 -7.4476 4.2948 -5.1543 O 0 0 0 0 0 0 -6.1894 2.5174 -5.6090 N 0 0 0 0 0 0 -1.1526 8.1631 -0.5393 C 0 0 0 0 0 0 -1.2848 9.1557 0.4667 C 0 0 0 0 0 0 -0.6881 9.0461 1.7472 C 0 0 0 0 0 0 -0.8603 10.0699 2.6995 C 0 0 0 0 0 0 -1.6193 11.2122 2.3808 C 0 0 0 0 0 0 -2.2120 11.3373 1.1082 C 0 0 0 0 0 0 -2.0478 10.3073 0.1484 C 0 0 0 0 0 0 -2.6165 10.3750 -1.1461 C 0 0 0 0 0 0 -3.3905 11.4368 -1.5051 O 0 0 0 0 0 0 -2.4387 9.3970 -2.0590 N 0 0 0 0 0 0 -3.7035 11.9003 -0.7493 H 0 0 0 0 0 0 -1.7192 8.3108 -1.7604 N 0 0 0 0 0 0 1.0326 2.2557 0.0353 H 0 0 0 0 0 0 2.4166 2.9792 -0.7703 H 0 0 0 0 0 0 2.2828 3.0764 0.9828 H 0 0 0 0 0 0 2.1980 5.1369 -1.6881 H 0 0 0 0 0 0 0.9874 7.2730 -1.9517 H 0 0 0 0 0 0 -1.6759 6.1818 1.2412 H 0 0 0 0 0 0 -1.1349 1.4499 1.2681 H 0 0 0 0 0 0 -3.2585 4.3577 0.6190 H 0 0 0 0 0 0 -4.6902 4.5387 -1.3345 H 0 0 0 0 0 0 -3.2111 0.7421 -2.7835 H 0 0 0 0 0 0 -1.7406 0.5710 -0.8137 H 0 0 0 0 0 0 -6.4492 3.8168 -2.7144 H 0 0 0 0 0 0 -5.1995 4.6931 -3.6154 H 0 0 0 0 0 0 -5.4337 1.9288 -5.2920 H 0 0 0 0 0 0 -6.6881 2.3566 -6.4676 H 0 0 0 0 0 0 -0.0908 8.1846 2.0060 H 0 0 0 0 0 0 -0.4040 9.9831 3.6764 H 0 0 0 0 0 0 -1.7384 11.9969 3.1157 H 0 0 0 0 0 0 -2.7671 12.2334 0.8837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 32 34 2 0 0 0 M END > ZINC02315723 > 2.70993 > 0.000107127 > 1 $$$$ ZINC02318268 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.5745 -3.3750 -0.6094 C 0 0 0 0 0 0 10.2146 -4.8438 -0.3706 C 0 0 0 0 0 0 8.8072 -4.9653 -0.2660 O 0 0 0 0 0 0 8.2599 -6.1757 -0.0510 C 0 0 0 0 0 0 8.9130 -7.2140 0.0617 O 0 0 0 0 0 0 6.7976 -6.1509 0.0387 C 0 0 0 0 0 0 5.9146 -7.1883 0.2557 C 0 0 0 0 0 0 4.5740 -6.7827 0.2792 N 0 0 0 0 0 0 4.4400 -5.4705 0.0858 C 0 0 0 0 0 0 5.9643 -4.6206 -0.1440 S 0 0 0 0 0 0 3.1360 -4.9338 0.0890 N 0 0 0 0 0 0 2.7789 -3.6557 -0.0889 C 0 0 0 0 0 0 3.5650 -2.7425 -0.3203 O 0 0 0 0 0 0 1.4461 -3.4986 -0.0264 N 0 0 0 0 0 0 0.7488 -2.3314 -0.0547 C 0 0 0 0 0 0 -0.5664 -2.2001 -0.4408 C 0 0 0 0 0 0 -1.0563 -0.8926 -0.3835 N 0 0 0 0 0 0 -0.1446 -0.0203 0.0431 C 0 0 0 0 0 0 1.3859 -0.7767 0.4594 S 0 0 0 0 0 0 -0.4071 1.3326 0.1690 N 0 0 0 0 0 0 0.8039 2.5559 0.1640 S 0 0 0 0 0 0 0.0605 3.8067 -0.0445 O 0 0 0 0 0 0 1.6111 2.3393 1.3734 O 0 0 0 0 0 0 1.7724 2.2032 -1.3033 C 0 0 0 0 0 0 3.0721 1.6719 -1.1855 C 0 0 0 0 0 0 3.8101 1.3708 -2.3476 C 0 0 0 0 0 0 3.2507 1.6119 -3.6192 C 0 0 0 0 0 0 1.9536 2.1532 -3.7326 C 0 0 0 0 0 0 1.2110 2.4491 -2.5714 C 0 0 0 0 0 0 -1.4739 -3.2935 -0.9144 C 0 0 0 0 0 0 6.2312 -8.6398 0.4601 C 0 0 0 0 0 0 11.6537 -3.2483 -0.6943 H 0 0 0 0 0 0 10.1200 -3.0051 -1.5288 H 0 0 0 0 0 0 10.2270 -2.7484 0.2124 H 0 0 0 0 0 0 10.6866 -5.2037 0.5449 H 0 0 0 0 0 0 10.5795 -5.4603 -1.1935 H 0 0 0 0 0 0 2.4187 -5.6119 0.2682 H 0 0 0 0 0 0 0.8867 -4.3318 0.0286 H 0 0 0 0 0 0 -1.3372 1.6380 -0.0562 H 0 0 0 0 0 0 3.4901 1.4843 -0.2065 H 0 0 0 0 0 0 4.8020 0.9501 -2.2610 H 0 0 0 0 0 0 3.8189 1.3800 -4.5091 H 0 0 0 0 0 0 1.5286 2.3393 -4.7085 H 0 0 0 0 0 0 0.2156 2.8632 -2.6421 H 0 0 0 0 0 0 -1.6931 -3.9971 -0.1117 H 0 0 0 0 0 0 -2.4255 -2.8987 -1.2722 H 0 0 0 0 0 0 -1.0232 -3.8500 -1.7361 H 0 0 0 0 0 0 6.8688 -8.7834 1.3326 H 0 0 0 0 0 0 5.3295 -9.2337 0.6113 H 0 0 0 0 0 0 6.7554 -9.0525 -0.4020 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 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 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02318268 > -62.6952 > 0.00014069 > 1 $$$$ ZINC02325490 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -8.5941 0.6873 -4.0175 C 0 0 0 0 0 0 -7.4186 -0.1179 -3.4890 C 0 0 0 0 0 0 -7.6801 -1.2358 -2.6685 C 0 0 0 0 0 0 -6.6218 -2.0084 -2.1537 C 0 0 0 0 0 0 -5.2788 -1.6819 -2.4381 C 0 0 0 0 0 0 -5.0197 -0.5673 -3.2625 C 0 0 0 0 0 0 -6.0700 0.2131 -3.7860 C 0 0 0 0 0 0 -5.6126 1.6046 -4.8399 S 0 0 0 0 0 0 -6.4661 2.7480 -4.4898 O 0 0 0 0 0 0 -4.1508 1.7595 -4.8384 O 0 0 0 0 0 0 -6.1112 1.1156 -6.4218 N 0 0 1 0 0 0 -5.5861 -0.0239 -7.2033 C 0 0 0 0 0 0 -4.0741 -0.2345 -6.9799 C 0 0 0 0 0 0 -6.3683 -1.2991 -6.8257 C 0 0 0 0 0 0 -5.8324 0.3396 -8.6858 C 0 0 0 0 0 0 -5.4553 -0.7137 -9.5473 O 0 0 0 0 0 0 -4.1752 -2.5042 -1.9059 C 0 0 0 0 0 0 -3.1301 -2.0079 -1.0831 C 0 0 0 0 0 0 -3.0618 -0.6601 -0.6491 C 0 0 0 0 0 0 -1.9973 -0.2294 0.1665 C 0 0 0 0 0 0 -0.9991 -1.1386 0.5637 C 0 0 0 0 0 0 -1.0601 -2.4832 0.1469 C 0 0 0 0 0 0 -2.1252 -2.9245 -0.6803 C 0 0 0 0 0 0 -2.2452 -4.2647 -1.1300 C 0 0 0 0 0 0 -3.2817 -4.6669 -1.9002 N 0 0 0 0 0 0 -4.2285 -3.8045 -2.2789 N 0 0 0 0 0 0 -1.3095 -5.1829 -0.8116 N 0 0 0 0 0 0 -1.1185 -6.4865 -1.0885 C 0 0 0 0 0 0 -2.1751 -7.4185 -1.0225 C 0 0 0 0 0 0 -1.9457 -8.7803 -1.2963 C 0 0 0 0 0 0 -0.6474 -9.2341 -1.6355 C 0 0 0 0 0 0 0.4044 -8.2985 -1.6904 C 0 0 0 0 0 0 0.1753 -6.9366 -1.4170 C 0 0 0 0 0 0 -0.3324 -10.5444 -1.9195 O 0 0 0 0 0 0 -1.3814 -11.5124 -1.8708 C 0 0 0 0 0 0 -0.8153 -12.8897 -2.2238 C 0 0 0 0 0 0 -1.5191 -13.8918 -2.1992 O 0 0 0 0 0 0 0.4680 -12.9568 -2.5583 N 0 0 0 0 0 0 -8.5261 0.8261 -5.0952 H 0 0 0 0 0 0 -9.5414 0.1883 -3.8118 H 0 0 0 0 0 0 -8.6280 1.6679 -3.5415 H 0 0 0 0 0 0 -8.6968 -1.5133 -2.4287 H 0 0 0 0 0 0 -6.8379 -2.8695 -1.5360 H 0 0 0 0 0 0 -3.9981 -0.3125 -3.5048 H 0 0 0 0 0 0 -7.1117 1.2572 -6.5329 H 0 0 0 0 0 0 -3.8471 -0.5460 -5.9617 H 0 0 0 0 0 0 -3.6835 -1.0155 -7.6332 H 0 0 0 0 0 0 -3.5072 0.6731 -7.1900 H 0 0 0 0 0 0 -7.4419 -1.1720 -6.9640 H 0 0 0 0 0 0 -6.0631 -2.1439 -7.4448 H 0 0 0 0 0 0 -6.1958 -1.6005 -5.7940 H 0 0 0 0 0 0 -6.8851 0.5661 -8.8625 H 0 0 0 0 0 0 -5.2680 1.2345 -8.9555 H 0 0 0 0 0 0 -5.5202 -0.4125 -10.4408 H 0 0 0 0 0 0 -3.8240 0.0510 -0.9301 H 0 0 0 0 0 0 -1.9481 0.8003 0.4939 H 0 0 0 0 0 0 -0.1893 -0.8019 1.1965 H 0 0 0 0 0 0 -0.2958 -3.1641 0.4835 H 0 0 0 0 0 0 -0.4851 -4.7307 -0.4603 H 0 0 0 0 0 0 -3.1729 -7.0935 -0.7649 H 0 0 0 0 0 0 -2.7880 -9.4518 -1.2392 H 0 0 0 0 0 0 1.3993 -8.6289 -1.9480 H 0 0 0 0 0 0 1.0022 -6.2446 -1.4735 H 0 0 0 0 0 0 -1.8186 -11.5605 -0.8722 H 0 0 0 0 0 0 -2.1692 -11.2675 -2.5848 H 0 0 0 0 0 0 0.9949 -12.0960 -2.5575 H 0 0 0 0 0 0 0.8707 -13.8470 -2.7975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02325490 > -4.24374 > 5.53711e-05 > 1 > 11_R_8_12_45 $$$$ ZINC02345449 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.1156 9.2419 -0.4095 C 0 0 0 0 0 0 -3.2155 8.0697 -0.0155 C 0 0 0 0 0 0 -3.8119 6.8698 -0.4871 O 0 0 0 0 0 0 -3.1538 5.6815 -0.2589 C 0 0 0 0 0 0 -3.7499 4.5131 -0.7706 C 0 0 0 0 0 0 -3.1430 3.2547 -0.5929 C 0 0 0 0 0 0 -1.9218 3.1371 0.1054 C 0 0 0 0 0 0 -1.3299 4.3070 0.6268 C 0 0 0 0 0 0 -1.9319 5.5669 0.4470 C 0 0 0 0 0 0 -1.2771 1.8368 0.2741 C 0 0 0 0 0 0 0.0393 1.4646 0.3201 C 0 0 0 0 0 0 -0.0109 0.0639 0.4883 C 0 0 0 0 0 0 -1.2344 -0.4302 0.5513 N 0 0 0 0 0 0 -2.0058 0.6721 0.4205 N 0 0 0 0 0 0 -3.0150 0.6214 0.4485 H 0 0 0 0 0 0 1.0812 -0.7576 0.5727 O 0 0 0 0 0 0 2.3181 -0.1515 0.4573 C 0 0 0 0 0 0 2.4839 1.1912 0.2805 C 0 0 0 0 0 0 1.3416 2.2080 0.2174 C 0 0 1 0 0 0 1.4530 2.8229 1.1091 H 0 0 0 0 0 0 1.4034 3.0891 -1.0326 C 0 0 0 0 0 0 0.9882 2.5498 -2.2682 C 0 0 0 0 0 0 1.0001 3.3396 -3.4262 C 0 0 0 0 0 0 1.4157 4.6785 -3.3547 C 0 0 0 0 0 0 1.8474 5.2458 -2.1287 C 0 0 0 0 0 0 1.8753 4.4254 -0.9603 C 0 0 0 0 0 0 2.3110 4.8484 0.2814 O 0 0 0 0 0 0 3.2993 5.8704 0.3676 C 0 0 0 0 0 0 4.0188 5.7447 1.7098 C 0 0 0 0 0 0 3.9115 6.6081 2.5731 O 0 0 0 0 0 0 4.7680 4.6672 1.9138 N 0 0 0 0 0 0 2.2202 6.5715 -2.0319 O 0 0 0 0 0 0 2.0774 7.4170 -3.1641 C 0 0 0 0 0 0 3.7851 1.7725 0.1974 C 0 0 0 0 0 0 4.8349 2.2685 0.1774 N 0 0 0 0 0 0 3.3445 -1.0787 0.5437 N 0 0 0 0 0 0 -4.2313 9.2975 -1.4921 H 0 0 0 0 0 0 -5.1081 9.1354 0.0287 H 0 0 0 0 0 0 -3.6968 10.1882 -0.0671 H 0 0 0 0 0 0 -3.1065 8.0399 1.0698 H 0 0 0 0 0 0 -2.2261 8.2028 -0.4561 H 0 0 0 0 0 0 -4.6803 4.5884 -1.3143 H 0 0 0 0 0 0 -3.6150 2.3816 -1.0177 H 0 0 0 0 0 0 -0.3978 4.2489 1.1679 H 0 0 0 0 0 0 -1.4304 6.4289 0.8594 H 0 0 0 0 0 0 0.6447 1.5265 -2.3291 H 0 0 0 0 0 0 0.6731 2.9232 -4.3681 H 0 0 0 0 0 0 1.3875 5.2528 -4.2671 H 0 0 0 0 0 0 4.0375 5.7884 -0.4320 H 0 0 0 0 0 0 2.8321 6.8544 0.3132 H 0 0 0 0 0 0 4.8625 3.9561 1.1922 H 0 0 0 0 0 0 5.2509 4.5840 2.7918 H 0 0 0 0 0 0 2.3654 8.4320 -2.8905 H 0 0 0 0 0 0 2.7262 7.1017 -3.9821 H 0 0 0 0 0 0 1.0435 7.4517 -3.5104 H 0 0 0 0 0 0 3.1374 -2.0617 0.6660 H 0 0 0 0 0 0 4.3259 -0.8480 0.4602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02345449 > 19_R_11_18_21_20 > 29.3095 > 5.43908e-05 > 1 > 19_R_11_18_21_20 $$$$ ZINC02345449 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.9684 9.2130 -0.5043 C 0 0 0 0 0 0 -3.1072 8.0199 -0.0865 C 0 0 0 0 0 0 -3.7217 6.8342 -0.5694 O 0 0 0 0 0 0 -3.0998 5.6301 -0.3200 C 0 0 0 0 0 0 -3.7170 4.4733 -0.8340 C 0 0 0 0 0 0 -3.1445 3.2015 -0.6373 C 0 0 0 0 0 0 -1.9382 3.0593 0.0816 C 0 0 0 0 0 0 -1.3275 4.2162 0.6112 C 0 0 0 0 0 0 -1.8954 5.4892 0.4116 C 0 0 0 0 0 0 -1.3210 1.7352 0.2467 C 0 0 0 0 0 0 0.0681 1.3843 0.2991 C 0 0 0 0 0 0 0.0281 0.0378 0.4459 C 0 0 0 0 0 0 -1.2647 -0.3972 0.4737 N 0 0 0 0 0 0 -2.1047 0.6530 0.3449 N 0 0 0 0 0 0 -1.5819 -1.3518 0.5705 H 0 0 0 0 0 0 1.1379 -0.7358 0.5273 O 0 0 0 0 0 0 2.3733 -0.1290 0.4255 C 0 0 0 0 0 0 2.5163 1.2146 0.2629 C 0 0 0 0 0 0 1.3400 2.1872 0.2089 C 0 0 1 0 0 0 1.4229 2.7929 1.1100 H 0 0 0 0 0 0 1.3773 3.0920 -1.0260 C 0 0 0 0 0 0 0.9093 2.5892 -2.2584 C 0 0 0 0 0 0 0.8896 3.4073 -3.3960 C 0 0 0 0 0 0 1.3273 4.7376 -3.3071 C 0 0 0 0 0 0 1.8135 5.2689 -2.0855 C 0 0 0 0 0 0 1.8742 4.4190 -0.9381 C 0 0 0 0 0 0 2.3682 4.7907 0.2998 O 0 0 0 0 0 0 3.2694 5.8875 0.4120 C 0 0 0 0 0 0 4.0115 5.7792 1.7433 C 0 0 0 0 0 0 3.9057 6.6448 2.6046 O 0 0 0 0 0 0 4.7816 4.7149 1.9381 N 0 0 0 0 0 0 2.2139 6.5859 -1.9813 O 0 0 0 0 0 0 1.9366 7.4810 -3.0488 C 0 0 0 0 0 0 3.8041 1.8267 0.1904 C 0 0 0 0 0 0 4.8499 2.3313 0.1824 N 0 0 0 0 0 0 3.4058 -1.0476 0.5091 N 0 0 0 0 0 0 -4.0573 9.2680 -1.5893 H 0 0 0 0 0 0 -4.9732 9.1316 -0.0893 H 0 0 0 0 0 0 -3.5347 10.1496 -0.1540 H 0 0 0 0 0 0 -3.0246 7.9902 1.0011 H 0 0 0 0 0 0 -2.1047 8.1271 -0.5040 H 0 0 0 0 0 0 -4.6380 4.5648 -1.3905 H 0 0 0 0 0 0 -3.6297 2.3281 -1.0483 H 0 0 0 0 0 0 -0.4110 4.1399 1.1745 H 0 0 0 0 0 0 -1.3821 6.3412 0.8299 H 0 0 0 0 0 0 0.5455 1.5744 -2.3342 H 0 0 0 0 0 0 0.5197 3.0202 -4.3345 H 0 0 0 0 0 0 1.2753 5.3341 -4.2041 H 0 0 0 0 0 0 4.0066 5.8860 -0.3924 H 0 0 0 0 0 0 2.7236 6.8317 0.3909 H 0 0 0 0 0 0 4.8727 4.0045 1.2152 H 0 0 0 0 0 0 5.2822 4.6422 2.8068 H 0 0 0 0 0 0 2.2173 8.4909 -2.7500 H 0 0 0 0 0 0 2.5147 7.2308 -3.9392 H 0 0 0 0 0 0 0.8739 7.4953 -3.2955 H 0 0 0 0 0 0 3.2183 -2.0349 0.6236 H 0 0 0 0 0 0 4.3844 -0.7993 0.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02345449 > 19_R_11_18_21_20 > 29.9043 > 7.98808e-05 > 1 > 19_R_11_18_21_20 $$$$ ZINC02345452 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.9316 1.0490 6.5551 C 0 0 0 0 0 0 -2.5705 0.4745 6.1588 C 0 0 0 0 0 0 -2.7344 -0.2800 4.9671 O 0 0 0 0 0 0 -1.6276 -0.8942 4.4237 C 0 0 0 0 0 0 -1.8253 -1.6325 3.2415 C 0 0 0 0 0 0 -0.7503 -2.2897 2.6142 C 0 0 0 0 0 0 0.5504 -2.2177 3.1529 C 0 0 0 0 0 0 0.7510 -1.4836 4.3412 C 0 0 0 0 0 0 -0.3236 -0.8267 4.9730 C 0 0 0 0 0 0 1.6660 -2.8820 2.4876 C 0 0 0 0 0 0 1.9996 -3.0124 1.1670 C 0 0 0 0 0 0 3.1897 -3.7715 1.1950 C 0 0 0 0 0 0 3.5950 -4.0997 2.4092 N 0 0 0 0 0 0 2.6466 -3.5467 3.1975 N 0 0 0 0 0 0 2.6661 -3.6462 4.2032 H 0 0 0 0 0 0 3.9076 -4.1475 0.0917 O 0 0 0 0 0 0 3.4710 -3.6523 -1.1225 C 0 0 0 0 0 0 2.3441 -2.8964 -1.2655 C 0 0 0 0 0 0 1.3890 -2.5375 -0.1213 C 0 0 2 0 0 0 0.4810 -3.1080 -0.3115 H 0 0 0 0 0 0 1.0546 -1.0480 -0.0698 C 0 0 0 0 0 0 2.0721 -0.1203 0.2378 C 0 0 0 0 0 0 1.7815 1.2527 0.3112 C 0 0 0 0 0 0 0.4704 1.7095 0.0858 C 0 0 0 0 0 0 -0.5654 0.7948 -0.2269 C 0 0 0 0 0 0 -0.2582 -0.5832 -0.3217 C 0 0 0 0 0 0 -1.2514 -1.4796 -0.6222 O 0 0 0 0 0 0 -1.6004 -1.5398 -2.0048 C 0 0 0 0 0 0 -3.1243 -1.5601 -2.1246 C 0 0 0 0 0 0 -3.6959 -2.2669 -2.9462 O 0 0 0 0 0 0 -3.8015 -0.7760 -1.2959 N 0 0 0 0 0 0 -1.8782 1.1657 -0.4356 O 0 0 0 0 0 0 -2.2014 2.5480 -0.3896 C 0 0 0 0 0 0 1.9516 -2.4009 -2.5469 C 0 0 0 0 0 0 1.6415 -2.0233 -3.5978 N 0 0 0 0 0 0 4.3257 -4.0120 -2.1522 N 0 0 0 0 0 0 -3.8564 1.6387 7.4687 H 0 0 0 0 0 0 -4.3258 1.6942 5.7698 H 0 0 0 0 0 0 -4.6551 0.2520 6.7282 H 0 0 0 0 0 0 -2.1920 -0.1594 6.9622 H 0 0 0 0 0 0 -1.8612 1.2883 6.0000 H 0 0 0 0 0 0 -2.8129 -1.6926 2.8082 H 0 0 0 0 0 0 -0.9299 -2.8462 1.7063 H 0 0 0 0 0 0 1.7407 -1.4024 4.7655 H 0 0 0 0 0 0 -0.1191 -0.2708 5.8749 H 0 0 0 0 0 0 3.0790 -0.4640 0.4300 H 0 0 0 0 0 0 2.5649 1.9570 0.5517 H 0 0 0 0 0 0 0.2857 2.7694 0.1654 H 0 0 0 0 0 0 -1.2106 -0.6980 -2.5808 H 0 0 0 0 0 0 -1.1864 -2.4496 -2.4407 H 0 0 0 0 0 0 -3.2638 -0.2009 -0.6567 H 0 0 0 0 0 0 -4.8058 -0.7642 -1.3317 H 0 0 0 0 0 0 -3.2635 2.6760 -0.5987 H 0 0 0 0 0 0 -2.0072 2.9701 0.5974 H 0 0 0 0 0 0 -1.6483 3.1128 -1.1414 H 0 0 0 0 0 0 5.1385 -4.5865 -1.9703 H 0 0 0 0 0 0 4.1744 -3.7649 -3.1221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02345452 > 19_S_11_18_21_20 > 30.1505 > 9.80244e-05 > 1 > 19_S_11_18_21_20 $$$$ ZINC02345452 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.0571 1.0283 6.3362 C 0 0 0 0 0 0 -2.6826 0.4439 6.0062 C 0 0 0 0 0 0 -2.7884 -0.2896 4.7951 O 0 0 0 0 0 0 -1.6606 -0.9159 4.3110 C 0 0 0 0 0 0 -1.8034 -1.6537 3.1201 C 0 0 0 0 0 0 -0.7038 -2.3224 2.5495 C 0 0 0 0 0 0 0.5680 -2.2588 3.1555 C 0 0 0 0 0 0 0.7132 -1.5294 4.3545 C 0 0 0 0 0 0 -0.3870 -0.8628 4.9298 C 0 0 0 0 0 0 1.7253 -2.9205 2.5416 C 0 0 0 0 0 0 2.0689 -3.0359 1.1552 C 0 0 0 0 0 0 3.2187 -3.7519 1.1963 C 0 0 0 0 0 0 3.5574 -4.0311 2.4884 N 0 0 0 0 0 0 2.6356 -3.5097 3.3277 N 0 0 0 0 0 0 4.3678 -4.5451 2.8050 H 0 0 0 0 0 0 3.9174 -4.1015 0.0892 O 0 0 0 0 0 0 3.4888 -3.6296 -1.1347 C 0 0 0 0 0 0 2.3569 -2.8871 -1.2765 C 0 0 0 0 0 0 1.4263 -2.5405 -0.1136 C 0 0 2 0 0 0 0.5132 -3.1067 -0.2914 H 0 0 0 0 0 0 1.1011 -1.0498 -0.0434 C 0 0 0 0 0 0 2.1158 -0.1334 0.3048 C 0 0 0 0 0 0 1.8300 1.2392 0.3988 C 0 0 0 0 0 0 0.5261 1.7065 0.1546 C 0 0 0 0 0 0 -0.5066 0.8036 -0.1998 C 0 0 0 0 0 0 -0.2027 -0.5740 -0.3202 C 0 0 0 0 0 0 -1.1871 -1.4673 -0.6603 O 0 0 0 0 0 0 -1.6076 -1.4164 -2.0236 C 0 0 0 0 0 0 -3.1351 -1.4718 -2.0676 C 0 0 0 0 0 0 -3.7311 -2.1025 -2.9327 O 0 0 0 0 0 0 -3.7875 -0.8051 -1.1239 N 0 0 0 0 0 0 -1.8136 1.1861 -0.4218 O 0 0 0 0 0 0 -2.1378 2.5653 -0.3257 C 0 0 0 0 0 0 1.9444 -2.3993 -2.5545 C 0 0 0 0 0 0 1.6308 -2.0280 -3.6064 N 0 0 0 0 0 0 4.3482 -3.9936 -2.1572 N 0 0 0 0 0 0 -4.0258 1.6023 7.2622 H 0 0 0 0 0 0 -4.4000 1.6904 5.5410 H 0 0 0 0 0 0 -4.7975 0.2371 6.4560 H 0 0 0 0 0 0 -2.3559 -0.2071 6.8186 H 0 0 0 0 0 0 -1.9565 1.2515 5.9000 H 0 0 0 0 0 0 -2.7682 -1.7063 2.6378 H 0 0 0 0 0 0 -0.8438 -2.8815 1.6373 H 0 0 0 0 0 0 1.6813 -1.4775 4.8314 H 0 0 0 0 0 0 -0.2239 -0.3153 5.8448 H 0 0 0 0 0 0 3.1163 -0.4845 0.5148 H 0 0 0 0 0 0 2.6099 1.9347 0.6733 H 0 0 0 0 0 0 0.3437 2.7649 0.2551 H 0 0 0 0 0 0 -1.2675 -0.5198 -2.5455 H 0 0 0 0 0 0 -1.1965 -2.2744 -2.5562 H 0 0 0 0 0 0 -3.2317 -0.2820 -0.4575 H 0 0 0 0 0 0 -4.7922 -0.8214 -1.1064 H 0 0 0 0 0 0 -3.1971 2.7012 -0.5432 H 0 0 0 0 0 0 -1.9563 2.9484 0.6795 H 0 0 0 0 0 0 -1.5754 3.1589 -1.0478 H 0 0 0 0 0 0 5.1634 -4.5647 -1.9796 H 0 0 0 0 0 0 4.1907 -3.7539 -3.1285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 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 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC02345452 > 19_S_11_18_21_20 > 30.2623 > 5.47562e-05 > 1 > 19_S_11_18_21_20 $$$$ ZINC02349120 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.1830 12.1629 6.9258 C 0 0 0 0 0 0 2.3029 11.7285 5.4548 C 0 0 0 0 0 0 4.3896 12.8926 4.7934 C 0 0 0 0 0 0 4.9235 14.3027 4.4922 C 0 0 0 0 0 0 2.5667 12.6371 3.1471 C 0 0 0 0 0 0 1.0930 12.7481 2.8428 C 0 0 0 0 0 0 0.1572 11.7892 2.5450 C 0 0 0 0 0 0 -1.0619 12.4199 2.3040 N 0 0 0 0 0 0 -0.9233 13.6978 2.4429 N 0 0 0 0 0 0 0.3692 13.9365 2.7719 N 0 0 0 0 0 0 0.8131 15.2569 3.0343 C 0 0 0 0 0 0 0.2653 16.4504 2.4634 C 0 0 0 0 0 0 0.9077 17.4939 2.9151 N 0 0 0 0 0 0 1.8766 16.9745 3.7881 O 0 0 0 0 0 0 1.7962 15.5742 3.8432 N 0 0 0 0 0 0 -0.7755 16.5881 1.5359 N 0 0 0 0 0 0 0.3693 10.3116 2.5157 C 0 0 0 0 0 0 1.3752 9.7897 3.0018 O 0 0 0 0 0 0 -0.6034 9.6198 1.9184 N 0 0 0 0 0 0 -0.5394 8.2344 1.7868 N 0 0 0 0 0 0 -1.3670 7.5197 0.9360 C 0 0 0 0 0 0 -2.3363 8.0773 0.1860 C 0 0 0 0 0 0 -1.0613 6.0796 0.8630 C 0 0 0 0 0 0 -1.0507 5.4073 -0.3791 C 0 0 0 0 0 0 -0.7628 4.0306 -0.4480 C 0 0 0 0 0 0 -0.4875 3.3039 0.7276 C 0 0 0 0 0 0 -0.5068 3.9648 1.9724 C 0 0 0 0 0 0 -0.7928 5.3422 2.0384 C 0 0 0 0 0 0 -0.1812 1.8178 0.6502 C 0 0 0 0 0 0 1.2440 1.5112 0.1455 C 0 0 0 0 0 0 1.4362 0.0025 -0.0701 C 0 0 0 0 0 0 2.3312 2.0712 1.0784 C 0 0 0 0 0 0 3.1487 12.3100 7.4089 H 0 0 0 0 0 0 1.6105 13.0858 7.0285 H 0 0 0 0 0 0 1.6601 11.3983 7.5031 H 0 0 0 0 0 0 1.2909 11.5020 5.1221 H 0 0 0 0 0 0 2.8608 10.7938 5.3685 H 0 0 0 0 0 0 4.6540 12.6632 5.8256 H 0 0 0 0 0 0 4.9122 12.1490 4.1882 H 0 0 0 0 0 0 5.9934 14.3563 4.7006 H 0 0 0 0 0 0 4.7925 14.5922 3.4495 H 0 0 0 0 0 0 4.4407 15.0584 5.1138 H 0 0 0 0 0 0 2.9664 11.6946 2.7715 H 0 0 0 0 0 0 3.0871 13.4005 2.5686 H 0 0 0 0 0 0 -1.3369 15.8121 1.2148 H 0 0 0 0 0 0 -1.0749 17.5107 1.2496 H 0 0 0 0 0 0 -1.4287 10.0726 1.5489 H 0 0 0 0 0 0 0.2686 7.7754 2.1947 H 0 0 0 0 0 0 -2.5587 9.1326 0.2050 H 0 0 0 0 0 0 -2.9415 7.4700 -0.4727 H 0 0 0 0 0 0 -1.2541 5.9480 -1.2918 H 0 0 0 0 0 0 -0.7541 3.5333 -1.4073 H 0 0 0 0 0 0 -0.3058 3.4158 2.8811 H 0 0 0 0 0 0 -0.8219 5.8258 3.0035 H 0 0 0 0 0 0 -0.9157 1.3595 -0.0139 H 0 0 0 0 0 0 -0.3393 1.3609 1.6282 H 0 0 0 0 0 0 1.3644 1.9913 -0.8270 H 0 0 0 0 0 0 1.3307 -0.5503 0.8641 H 0 0 0 0 0 0 0.7030 -0.3929 -0.7741 H 0 0 0 0 0 0 2.4251 -0.2158 -0.4746 H 0 0 0 0 0 0 2.2496 1.6503 2.0810 H 0 0 0 0 0 0 3.3285 1.8419 0.7019 H 0 0 0 0 0 0 2.2616 3.1557 1.1656 H 0 0 0 0 0 0 2.9168 12.7783 4.5910 N 0 3 0 0 0 0 2.5190 13.6597 4.8895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 64 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 64 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 64 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02349120 > 38.3381 > 7.22079e-05 > 1 $$$$ ZINC02352409 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 9.3977 -5.9597 -5.1255 C 0 0 0 0 0 0 8.6503 -5.7030 -3.8092 C 0 0 0 0 0 0 9.0634 -6.7050 -2.7178 C 0 0 0 0 0 0 8.2811 -6.4698 -1.4139 C 0 0 0 0 0 0 6.3793 -5.5434 -2.6743 C 0 0 0 0 0 0 7.1254 -5.7567 -4.0031 C 0 0 0 0 0 0 6.0391 -6.4613 -0.3809 C 0 0 0 0 0 0 4.5841 -6.8211 -0.5402 C 0 0 0 0 0 0 3.4593 -6.0379 -0.6038 C 0 0 0 0 0 0 2.3472 -6.8695 -0.7203 N 0 0 0 0 0 0 2.7296 -8.1046 -0.7379 N 0 0 0 0 0 0 4.0806 -8.1169 -0.6343 N 0 0 0 0 0 0 4.7965 -9.3407 -0.6752 C 0 0 0 0 0 0 4.2933 -10.6171 -0.2642 C 0 0 0 0 0 0 5.2101 -11.5315 -0.4343 N 0 0 0 0 0 0 6.3150 -10.8451 -0.9620 O 0 0 0 0 0 0 6.0306 -9.4775 -1.1010 N 0 0 0 0 0 0 3.0412 -10.9414 0.2738 N 0 0 0 0 0 0 3.4066 -4.5464 -0.5920 C 0 0 0 0 0 0 4.4137 -3.8591 -0.7741 O 0 0 0 0 0 0 2.1972 -4.0324 -0.3577 N 0 0 0 0 0 0 1.9912 -2.6569 -0.2750 N 0 0 0 0 0 0 0.8846 -2.1003 0.3458 C 0 0 0 0 0 0 -0.1239 -2.8202 0.8727 C 0 0 0 0 0 0 0.9218 -0.6306 0.4479 C 0 0 0 0 0 0 0.5543 0.0174 1.6464 C 0 0 0 0 0 0 0.5864 1.4218 1.7398 C 0 0 0 0 0 0 0.9751 2.2102 0.6402 C 0 0 0 0 0 0 1.3353 1.5636 -0.5672 C 0 0 0 0 0 0 1.3068 0.1579 -0.6587 C 0 0 0 0 0 0 0.9755 3.5753 0.8213 O 0 0 0 0 0 0 1.3054 4.4002 -0.2865 C 0 0 0 0 0 0 9.1816 -6.9498 -5.5294 H 0 0 0 0 0 0 9.1229 -5.2275 -5.8864 H 0 0 0 0 0 0 10.4778 -5.8896 -4.9881 H 0 0 0 0 0 0 8.9178 -4.6989 -3.4727 H 0 0 0 0 0 0 10.1341 -6.6181 -2.5220 H 0 0 0 0 0 0 8.9046 -7.7268 -3.0681 H 0 0 0 0 0 0 8.5469 -5.5002 -0.9876 H 0 0 0 0 0 0 8.5751 -7.2258 -0.6833 H 0 0 0 0 0 0 5.3080 -5.6287 -2.8595 H 0 0 0 0 0 0 6.5532 -4.5296 -2.3077 H 0 0 0 0 0 0 6.8168 -4.9933 -4.7201 H 0 0 0 0 0 0 6.8376 -6.7140 -4.4418 H 0 0 0 0 0 0 6.1499 -5.4696 0.0597 H 0 0 0 0 0 0 6.4831 -7.1388 0.3505 H 0 0 0 0 0 0 2.2880 -10.2747 0.3665 H 0 0 0 0 0 0 2.8209 -11.9044 0.4905 H 0 0 0 0 0 0 1.3840 -4.6209 -0.2343 H 0 0 0 0 0 0 2.7927 -2.0674 -0.4756 H 0 0 0 0 0 0 -0.1584 -3.8976 0.8331 H 0 0 0 0 0 0 -0.9550 -2.3301 1.3607 H 0 0 0 0 0 0 0.2539 -0.5598 2.5084 H 0 0 0 0 0 0 0.3067 1.9040 2.6653 H 0 0 0 0 0 0 1.6315 2.1249 -1.4398 H 0 0 0 0 0 0 1.5666 -0.3118 -1.5958 H 0 0 0 0 0 0 1.2363 5.4465 0.0112 H 0 0 0 0 0 0 2.3263 4.2214 -0.6265 H 0 0 0 0 0 0 0.6148 4.2479 -1.1170 H 0 0 0 0 0 0 6.8138 -6.5319 -1.6487 N 0 3 0 0 0 0 6.6392 -7.4516 -2.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 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 39 1 0 0 0 4 40 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 60 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 60 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02352409 > 41.6985 > 0.000104255 > 1 $$$$ ZINC02366906 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.6699 -1.2807 -1.1537 C 0 0 0 0 0 0 -4.4396 -0.4400 -0.8528 C 0 0 0 0 0 0 -3.4355 -0.9832 -0.0232 C 0 0 0 0 0 0 -2.2742 -0.2443 0.2725 C 0 0 0 0 0 0 -2.0852 1.0525 -0.2509 C 0 0 0 0 0 0 -3.0850 1.5892 -1.0896 C 0 0 0 0 0 0 -4.2555 0.8622 -1.3874 C 0 0 0 0 0 0 -5.4896 1.6729 -2.4271 S 0 0 0 0 0 0 -5.0139 3.0200 -2.7758 O 0 0 0 0 0 0 -5.9342 0.7392 -3.4700 O 0 0 0 0 0 0 -6.8100 1.8907 -1.3637 N 0 0 2 0 0 0 -6.6832 2.8521 -0.2774 C 0 0 0 0 0 0 -7.7024 2.4784 0.7992 C 0 0 0 0 0 0 -7.4521 1.1366 1.1811 O 0 0 0 0 0 0 -0.8609 1.8170 0.0587 C 0 0 0 0 0 0 -0.8498 3.0959 0.6758 C 0 0 0 0 0 0 -2.0283 3.7585 1.1028 C 0 0 0 0 0 0 -1.9505 5.0284 1.7072 C 0 0 0 0 0 0 -0.6993 5.6432 1.9001 C 0 0 0 0 0 0 0.4805 4.9906 1.4910 C 0 0 0 0 0 0 0.4115 3.7137 0.8757 C 0 0 0 0 0 0 1.5629 3.0031 0.4482 C 0 0 0 0 0 0 1.4729 1.7766 -0.1138 N 0 0 0 0 0 0 0.2858 1.1948 -0.3028 N 0 0 0 0 0 0 2.7918 3.5444 0.5809 N 0 0 0 0 0 0 4.0436 3.1741 0.2488 C 0 0 0 0 0 0 4.5046 1.8542 0.4451 C 0 0 0 0 0 0 5.8256 1.5025 0.1090 C 0 0 0 0 0 0 6.7073 2.4715 -0.4147 C 0 0 0 0 0 0 6.2500 3.7922 -0.6071 C 0 0 0 0 0 0 4.9270 4.1411 -0.2737 C 0 0 0 0 0 0 8.1413 2.0941 -0.7725 C 0 0 0 0 0 0 9.1300 2.3140 0.3817 C 0 0 0 0 0 0 10.3368 2.2432 0.1881 O 0 0 0 0 0 0 8.6540 2.5756 1.5949 N 0 0 0 0 0 0 -5.7442 -1.4863 -2.2218 H 0 0 0 0 0 0 -5.6278 -2.2417 -0.6407 H 0 0 0 0 0 0 -6.5803 -0.7795 -0.8292 H 0 0 0 0 0 0 -3.5447 -1.9763 0.3890 H 0 0 0 0 0 0 -1.5091 -0.6786 0.9013 H 0 0 0 0 0 0 -2.9506 2.5741 -1.5127 H 0 0 0 0 0 0 -7.1153 0.9914 -0.9906 H 0 0 0 0 0 0 -5.6719 2.8227 0.1301 H 0 0 0 0 0 0 -6.8506 3.8593 -0.6618 H 0 0 0 0 0 0 -7.6070 3.1375 1.6636 H 0 0 0 0 0 0 -8.7223 2.5765 0.4225 H 0 0 0 0 0 0 -8.0630 0.8974 1.8642 H 0 0 0 0 0 0 -2.9950 3.2959 0.9777 H 0 0 0 0 0 0 -2.8513 5.5322 2.0298 H 0 0 0 0 0 0 -0.6466 6.6153 2.3712 H 0 0 0 0 0 0 1.4270 5.4730 1.6707 H 0 0 0 0 0 0 2.7144 4.5260 0.7746 H 0 0 0 0 0 0 3.8448 1.0993 0.8485 H 0 0 0 0 0 0 6.1551 0.4839 0.2561 H 0 0 0 0 0 0 6.9126 4.5435 -1.0125 H 0 0 0 0 0 0 4.5984 5.1572 -0.4348 H 0 0 0 0 0 0 8.1846 1.0475 -1.0759 H 0 0 0 0 0 0 8.4705 2.6781 -1.6329 H 0 0 0 0 0 0 7.6543 2.6391 1.7219 H 0 0 0 0 0 0 9.3040 2.7150 2.3508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02366906 > 0.316688 > 0.000127347 > 1 > 11_S_8_12_42 $$$$ ZINC02370986 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.8087 3.9142 2.8503 C 0 0 0 0 0 0 -7.5616 3.7796 1.9685 C 0 0 0 0 0 0 -7.7691 2.8092 0.7971 C 0 0 0 0 0 0 -6.5166 2.6792 -0.0796 C 0 0 0 0 0 0 -6.7569 1.7468 -1.1790 N 0 0 1 0 0 0 -5.5352 1.5171 -2.3617 S 0 0 0 0 0 0 -5.0583 2.8546 -2.7419 O 0 0 0 0 0 0 -6.0900 0.5998 -3.3656 O 0 0 0 0 0 0 -4.2433 0.6706 -1.4278 C 0 0 0 0 0 0 -3.0991 1.4211 -1.0897 C 0 0 0 0 0 0 -2.0618 0.8627 -0.3132 C 0 0 0 0 0 0 -2.1845 -0.4808 0.1014 C 0 0 0 0 0 0 -3.3185 -1.2438 -0.2371 C 0 0 0 0 0 0 -4.3624 -0.6776 -0.9993 C 0 0 0 0 0 0 -5.5621 -1.5434 -1.3479 C 0 0 0 0 0 0 -0.8676 1.6544 0.0432 C 0 0 0 0 0 0 -0.9033 2.8840 0.7533 C 0 0 0 0 0 0 -2.1035 3.4633 1.2378 C 0 0 0 0 0 0 -2.0719 4.6876 1.9335 C 0 0 0 0 0 0 -0.8453 5.3388 2.1613 C 0 0 0 0 0 0 0.3559 4.7683 1.6958 C 0 0 0 0 0 0 0.3334 3.5383 0.9884 C 0 0 0 0 0 0 1.5087 2.9104 0.5007 C 0 0 0 0 0 0 1.4637 1.7256 -0.1494 N 0 0 0 0 0 0 0.2999 1.1095 -0.3718 N 0 0 0 0 0 0 2.7154 3.4920 0.6631 N 0 0 0 0 0 0 3.9773 3.2008 0.2931 C 0 0 0 0 0 0 4.4960 1.8913 0.3887 C 0 0 0 0 0 0 5.8262 1.6217 0.0152 C 0 0 0 0 0 0 6.6595 2.6629 -0.4455 C 0 0 0 0 0 0 6.1445 3.9732 -0.5372 C 0 0 0 0 0 0 4.8125 4.2400 -0.1665 C 0 0 0 0 0 0 8.1034 2.3741 -0.8441 C 0 0 0 0 0 0 9.0971 2.5517 0.3132 C 0 0 0 0 0 0 10.3031 2.5417 0.1033 O 0 0 0 0 0 0 8.6265 2.7096 1.5463 N 0 0 0 0 0 0 -9.6592 4.2867 2.2780 H 0 0 0 0 0 0 -9.0925 2.9555 3.2856 H 0 0 0 0 0 0 -8.6326 4.6108 3.6706 H 0 0 0 0 0 0 -6.7238 3.4435 2.5808 H 0 0 0 0 0 0 -7.2873 4.7630 1.5836 H 0 0 0 0 0 0 -8.6049 3.1536 0.1854 H 0 0 0 0 0 0 -8.0519 1.8297 1.1853 H 0 0 0 0 0 0 -5.6697 2.3295 0.5118 H 0 0 0 0 0 0 -6.2413 3.6511 -0.4939 H 0 0 0 0 0 0 -7.1751 0.8598 -0.9100 H 0 0 0 0 0 0 -3.0164 2.4435 -1.4296 H 0 0 0 0 0 0 -1.3887 -0.9317 0.6786 H 0 0 0 0 0 0 -3.3750 -2.2726 0.0896 H 0 0 0 0 0 0 -5.5613 -1.7778 -2.4132 H 0 0 0 0 0 0 -5.5429 -2.4877 -0.8032 H 0 0 0 0 0 0 -6.4991 -1.0445 -1.1056 H 0 0 0 0 0 0 -3.0520 2.9726 1.0874 H 0 0 0 0 0 0 -2.9892 5.1283 2.2996 H 0 0 0 0 0 0 -0.8277 6.2752 2.7023 H 0 0 0 0 0 0 1.2835 5.2759 1.9031 H 0 0 0 0 0 0 2.5997 4.4525 0.9299 H 0 0 0 0 0 0 3.8738 1.0817 0.7428 H 0 0 0 0 0 0 6.2004 0.6103 0.0850 H 0 0 0 0 0 0 6.7696 4.7795 -0.8936 H 0 0 0 0 0 0 4.4393 5.2500 -0.2503 H 0 0 0 0 0 0 8.1865 1.3551 -1.2235 H 0 0 0 0 0 0 8.3966 3.0324 -1.6628 H 0 0 0 0 0 0 7.6268 2.7247 1.6873 H 0 0 0 0 0 0 9.2801 2.8215 2.3036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02370986 > 10.8819 > 5.698e-05 > 1 > 5_S_6_4_46 $$$$ ZINC02372106 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.0824 -11.3433 3.6349 C 0 0 0 0 0 0 -0.1524 -10.0380 2.8728 C 0 0 0 0 0 0 -0.0729 -8.9615 3.7957 O 0 0 0 0 0 0 -0.2666 -7.6812 3.3255 C 0 0 0 0 0 0 -0.2058 -6.6399 4.2719 C 0 0 0 0 0 0 -0.3913 -5.2987 3.8842 C 0 0 0 0 0 0 -0.6384 -4.9738 2.5328 C 0 0 0 0 0 0 -0.7055 -6.0145 1.5819 C 0 0 0 0 0 0 -0.5209 -7.3563 1.9702 C 0 0 0 0 0 0 -0.8282 -3.5862 2.1031 C 0 0 0 0 0 0 -1.7044 -3.2286 1.1522 N 0 0 0 0 0 0 -1.6015 -1.8502 1.0021 N 0 0 0 0 0 0 -0.6620 -1.4592 1.8640 C 0 0 0 0 0 0 -0.1698 -2.4988 2.5496 N 0 0 0 0 0 0 0.8715 -2.4393 3.5068 N 0 0 0 0 0 0 -0.0902 0.1912 2.1039 S 0 0 0 0 0 0 -1.1010 1.0263 0.8313 C 0 0 0 0 0 0 -0.8788 2.5352 0.7225 C 0 0 0 0 0 0 -1.3151 3.1304 -0.2598 O 0 0 0 0 0 0 -0.2113 3.1179 1.7317 N 0 0 0 0 0 0 0.1673 4.4710 1.9401 C 0 0 0 0 0 0 -0.2657 5.5519 1.1349 C 0 0 0 0 0 0 0.1478 6.8711 1.4112 C 0 0 0 0 0 0 1.0154 7.1012 2.5036 C 0 0 0 0 0 0 1.4417 6.0316 3.3122 C 0 0 0 0 0 0 1.0190 4.7079 3.0410 C 0 0 0 0 0 0 1.3932 3.6106 3.7921 O 0 0 0 0 0 0 2.2385 3.8223 4.9137 C 0 0 0 0 0 0 -0.3236 7.8920 0.5389 N 0 0 0 0 0 0 -0.3016 9.2275 0.6892 C 0 0 0 0 0 0 0.1464 9.8204 1.6667 O 0 0 0 0 0 0 -0.9006 10.0316 -0.4564 C 0 0 0 0 0 0 0.0305 -12.2017 2.9653 H 0 0 0 0 0 0 1.0635 -11.3461 4.1099 H 0 0 0 0 0 0 -0.6676 -11.4794 4.4143 H 0 0 0 0 0 0 -1.1349 -10.0619 2.3986 H 0 0 0 0 0 0 0.6027 -9.9278 2.0929 H 0 0 0 0 0 0 -0.0185 -6.8768 5.3092 H 0 0 0 0 0 0 -0.3517 -4.5223 4.6339 H 0 0 0 0 0 0 -0.9024 -5.7813 0.5449 H 0 0 0 0 0 0 -0.5814 -8.1171 1.2073 H 0 0 0 0 0 0 1.6865 -2.8589 3.0820 H 0 0 0 0 0 0 1.0779 -1.4590 3.6469 H 0 0 0 0 0 0 -0.8912 0.5786 -0.1409 H 0 0 0 0 0 0 -2.1575 0.8541 1.0396 H 0 0 0 0 0 0 0.1222 2.4827 2.4449 H 0 0 0 0 0 0 -0.9277 5.3862 0.3001 H 0 0 0 0 0 0 1.3740 8.0908 2.7432 H 0 0 0 0 0 0 2.0983 6.2597 4.1370 H 0 0 0 0 0 0 2.4331 2.8679 5.4028 H 0 0 0 0 0 0 3.2005 4.2409 4.6147 H 0 0 0 0 0 0 1.7702 4.4789 5.6483 H 0 0 0 0 0 0 -0.7757 7.5635 -0.2997 H 0 0 0 0 0 0 -0.3752 9.8226 -1.3882 H 0 0 0 0 0 0 -1.9561 9.7907 -0.5828 H 0 0 0 0 0 0 -0.8187 11.0999 -0.2533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 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 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02372106 > 4.00996 > 6.79077e-05 > 1 $$$$ ZINC02372645 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3518 -3.1460 5.7093 C 0 0 0 0 0 0 2.5123 -3.6641 4.9862 N 0 0 0 0 0 0 3.7779 -3.5862 5.7250 C 0 0 0 0 0 0 4.8945 -2.9745 4.9254 C 0 0 0 0 0 0 6.1695 -3.3921 4.6384 C 0 0 0 0 0 0 6.7762 -2.4324 3.8172 N 0 0 0 0 0 0 5.9428 -1.4659 3.5995 N 0 0 0 0 0 0 4.8019 -1.7611 4.2634 N 0 0 0 0 0 0 3.7107 -0.8722 4.2056 C 0 0 0 0 0 0 3.0091 -0.5845 2.9996 C 0 0 0 0 0 0 2.0433 0.2646 3.2301 N 0 0 0 0 0 0 2.1239 0.5259 4.6088 O 0 0 0 0 0 0 3.1759 -0.1992 5.1952 N 0 0 0 0 0 0 3.2418 -1.1052 1.7184 N 0 0 0 0 0 0 6.8400 -4.6536 5.0783 C 0 0 0 0 0 0 6.2815 -5.5119 5.7614 O 0 0 0 0 0 0 8.1047 -4.7416 4.6457 N 0 0 0 0 0 0 8.9402 -5.7833 4.8798 N 0 0 0 0 0 0 10.1287 -5.7023 4.3973 C 0 0 0 0 0 0 11.1661 -6.7468 4.5546 C 0 0 0 0 0 0 12.4802 -6.3853 4.1831 C 0 0 0 0 0 0 13.5475 -7.2933 4.2964 C 0 0 0 0 0 0 13.3182 -8.5982 4.7860 C 0 0 0 0 0 0 12.0095 -8.9647 5.1513 C 0 0 0 0 0 0 10.9197 -8.0615 5.0445 C 0 0 0 0 0 0 9.6306 -8.4246 5.3822 O 0 0 0 0 0 0 9.4024 -9.6835 5.9974 C 0 0 0 0 0 0 14.2981 -9.5558 4.9315 O 0 0 0 0 0 0 15.6304 -9.2132 4.5786 C 0 0 0 0 0 0 2.3894 -4.2280 3.7564 C 0 0 0 0 0 0 1.3485 -3.8294 2.8844 C 0 0 0 0 0 0 1.2279 -4.3928 1.5992 C 0 0 0 0 0 0 2.1445 -5.3689 1.1677 C 0 0 0 0 0 0 3.1789 -5.7819 2.0270 C 0 0 0 0 0 0 3.2982 -5.2172 3.3113 C 0 0 0 0 0 0 0.4722 -3.7634 5.5213 H 0 0 0 0 0 0 1.5101 -3.1410 6.7884 H 0 0 0 0 0 0 1.1236 -2.1265 5.3976 H 0 0 0 0 0 0 3.6519 -3.0021 6.6377 H 0 0 0 0 0 0 4.0382 -4.5896 6.0605 H 0 0 0 0 0 0 3.7609 -1.9698 1.6529 H 0 0 0 0 0 0 2.5136 -0.9822 1.0328 H 0 0 0 0 0 0 8.4525 -3.9719 4.0914 H 0 0 0 0 0 0 10.4146 -4.8081 3.8409 H 0 0 0 0 0 0 12.6856 -5.3929 3.8086 H 0 0 0 0 0 0 14.5318 -6.9632 4.0014 H 0 0 0 0 0 0 11.8693 -9.9710 5.5126 H 0 0 0 0 0 0 8.3477 -9.7654 6.2598 H 0 0 0 0 0 0 9.6375 -10.5062 5.3212 H 0 0 0 0 0 0 9.9791 -9.7906 6.9172 H 0 0 0 0 0 0 16.0036 -8.3867 5.1848 H 0 0 0 0 0 0 16.2805 -10.0702 4.7548 H 0 0 0 0 0 0 15.7086 -8.9524 3.5224 H 0 0 0 0 0 0 0.6387 -3.0726 3.1828 H 0 0 0 0 0 0 0.4292 -4.0746 0.9453 H 0 0 0 0 0 0 2.0508 -5.8051 0.1833 H 0 0 0 0 0 0 3.8807 -6.5384 1.7070 H 0 0 0 0 0 0 4.0930 -5.5662 3.9537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02372645 > 40.904 > 0.000121475 > 1 $$$$ ZINC02388022 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.6331 5.6027 3.7231 C 0 0 0 0 0 0 -1.2045 6.8096 4.4693 C 0 0 0 0 0 0 -2.4195 7.1835 3.8357 O 0 0 0 0 0 0 -3.0969 8.2993 4.2952 C 0 0 0 0 0 0 -2.6945 9.0112 5.4555 C 0 0 0 0 0 0 -3.4060 10.1421 5.8932 C 0 0 0 0 0 0 -4.5323 10.5802 5.1798 C 0 0 0 0 0 0 -4.9429 9.8850 4.0293 C 0 0 0 0 0 0 -4.2426 8.7438 3.5727 C 0 0 0 0 0 0 -4.7178 8.0633 2.3416 C 0 0 0 0 0 0 -5.2175 8.7479 1.2932 C 0 0 0 0 0 0 -4.6465 6.6808 2.3810 N 0 0 0 0 0 0 -4.9005 5.8874 1.2646 N 0 0 0 0 0 0 -4.1094 4.8634 0.9417 C 0 0 0 0 0 0 -3.1383 4.5013 1.6157 O 0 0 0 0 0 0 -4.4687 4.1639 -0.3258 C 0 0 0 0 0 0 -3.9434 2.9767 -0.7677 C 0 0 0 0 0 0 -4.5282 2.8127 -2.0218 N 0 0 0 0 0 0 -5.3718 3.8381 -2.2972 N 0 0 0 0 0 0 -5.3434 4.6525 -1.2923 N 0 0 0 0 0 0 -4.3112 1.7941 -2.9835 C 0 0 0 0 0 0 -5.3014 1.2907 -3.8861 C 0 0 0 0 0 0 -4.7850 0.3587 -4.6406 N 0 0 0 0 0 0 -3.4463 0.2613 -4.2289 O 0 0 0 0 0 0 -3.1776 1.1687 -3.1914 N 0 0 0 0 0 0 -6.6509 1.6510 -4.0018 N 0 0 0 0 0 0 -2.9816 2.0279 -0.0955 C 0 0 0 0 0 0 -0.9766 3.1594 -1.0182 C 0 0 0 0 0 0 0.2975 3.9445 -0.6739 C 0 0 0 0 0 0 1.2636 3.0777 0.1358 C 0 0 0 0 0 0 0.5535 2.5399 1.3819 C 0 0 0 0 0 0 -0.7448 1.7790 1.0316 C 0 0 1 0 0 0 -0.4746 0.9042 0.4361 H 0 0 0 0 0 0 -1.3949 1.2810 2.3394 C 0 0 0 0 0 0 -1.3235 4.7605 3.7631 H 0 0 0 0 0 0 -0.4526 5.8457 2.6760 H 0 0 0 0 0 0 0.3119 5.2860 4.1649 H 0 0 0 0 0 0 -0.4887 7.6330 4.4404 H 0 0 0 0 0 0 -1.3823 6.5435 5.5125 H 0 0 0 0 0 0 -1.8371 8.7128 6.0381 H 0 0 0 0 0 0 -3.0876 10.6737 6.7787 H 0 0 0 0 0 0 -5.0834 11.4475 5.5150 H 0 0 0 0 0 0 -5.8192 10.2326 3.5023 H 0 0 0 0 0 0 -5.2636 9.8277 1.3031 H 0 0 0 0 0 0 -5.5866 8.2631 0.4029 H 0 0 0 0 0 0 -3.9721 6.3151 3.0513 H 0 0 0 0 0 0 -5.6790 6.1654 0.6813 H 0 0 0 0 0 0 -7.0532 2.4358 -3.5099 H 0 0 0 0 0 0 -7.2140 1.2411 -4.7348 H 0 0 0 0 0 0 -2.8412 1.1096 -0.6634 H 0 0 0 0 0 0 -3.4619 1.7190 0.8319 H 0 0 0 0 0 0 -1.6366 3.8219 -1.5793 H 0 0 0 0 0 0 -0.7359 2.3281 -1.6840 H 0 0 0 0 0 0 0.0439 4.8456 -0.1119 H 0 0 0 0 0 0 0.7850 4.2853 -1.5893 H 0 0 0 0 0 0 1.6297 2.2503 -0.4750 H 0 0 0 0 0 0 2.1418 3.6590 0.4233 H 0 0 0 0 0 0 1.2375 1.8851 1.9256 H 0 0 0 0 0 0 0.3324 3.3676 2.0581 H 0 0 0 0 0 0 -2.1809 0.5457 2.1665 H 0 0 0 0 0 0 -0.6589 0.7818 2.9720 H 0 0 0 0 0 0 -1.8142 2.1020 2.9238 H 0 0 0 0 0 0 -1.6543 2.6393 0.2063 N 0 3 2 0 0 0 -1.8756 3.4457 0.7889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 63 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC02388022 > 32_R_63_31_34_33 > 63_S_32_27_28_64 > 47.6133 > 8.01377e-05 > 1 > 32_R_63_31_34_33 > 63_S_32_27_28_64 $$$$ ZINC02389477 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3804 1.2832 -8.2925 C 0 0 0 0 0 0 -0.2409 0.5651 -8.7405 O 0 0 0 0 0 0 0.7493 0.2647 -7.8276 C 0 0 0 0 0 0 0.7184 0.6688 -6.4717 C 0 0 0 0 0 0 1.7678 0.3246 -5.5945 C 0 0 0 0 0 0 2.8644 -0.4178 -6.0785 C 0 0 0 0 0 0 2.9183 -0.8307 -7.4311 C 0 0 0 0 0 0 1.8536 -0.4831 -8.2938 C 0 0 0 0 0 0 1.8791 -0.8894 -9.6024 O 0 0 0 0 0 0 2.6127 -0.0151 -10.4425 C 0 0 0 0 0 0 3.9579 -1.5621 -7.9682 O 0 0 0 0 0 0 5.0509 -1.9019 -7.1281 C 0 0 0 0 0 0 1.7382 0.7272 -4.1886 C 0 0 0 0 0 0 2.8273 1.1385 -3.5233 N 0 0 0 0 0 0 2.4250 1.4222 -2.2231 N 0 0 0 0 0 0 1.1190 1.1565 -2.1786 C 0 0 0 0 0 0 0.6718 0.7270 -3.3658 N 0 0 0 0 0 0 -0.6519 0.3148 -3.6534 N 0 0 0 0 0 0 0.0712 1.3130 -0.7686 S 0 0 0 0 0 0 1.2936 1.9838 0.4138 C 0 0 0 0 0 0 0.7465 2.2828 1.8103 C 0 0 0 0 0 0 1.4748 2.8446 2.6242 O 0 0 0 0 0 0 -0.5229 1.9118 2.0533 N 0 0 0 0 0 0 -1.3023 2.0516 3.2329 C 0 0 0 0 0 0 -0.7496 2.2670 4.5180 C 0 0 0 0 0 0 -1.5881 2.3781 5.6447 C 0 0 0 0 0 0 -2.9912 2.2794 5.5069 C 0 0 0 0 0 0 -3.5380 2.0363 4.2298 C 0 0 0 0 0 0 -2.7012 1.9245 3.1024 C 0 0 0 0 0 0 -3.8978 2.3842 6.6980 C 0 0 0 0 0 0 -4.9653 1.7866 6.7597 O 0 0 0 0 0 0 -3.5145 3.2222 7.6522 N 0 0 0 0 0 0 -1.9106 0.7419 -7.5077 H 0 0 0 0 0 0 -1.1089 2.2754 -7.9298 H 0 0 0 0 0 0 -2.0711 1.4152 -9.1253 H 0 0 0 0 0 0 -0.1017 1.2528 -6.0850 H 0 0 0 0 0 0 3.6562 -0.6610 -5.3862 H 0 0 0 0 0 0 2.1898 0.9904 -10.4287 H 0 0 0 0 0 0 3.6600 0.0420 -10.1429 H 0 0 0 0 0 0 2.5771 -0.3802 -11.4687 H 0 0 0 0 0 0 5.5479 -1.0119 -6.7398 H 0 0 0 0 0 0 4.7338 -2.5326 -6.2965 H 0 0 0 0 0 0 5.7856 -2.4635 -7.7050 H 0 0 0 0 0 0 -0.6376 -0.6927 -3.7292 H 0 0 0 0 0 0 -1.2088 0.5452 -2.8411 H 0 0 0 0 0 0 2.1186 1.2782 0.5180 H 0 0 0 0 0 0 1.7135 2.9058 0.0095 H 0 0 0 0 0 0 -0.9933 1.5222 1.2497 H 0 0 0 0 0 0 0.3176 2.3367 4.6670 H 0 0 0 0 0 0 -1.1387 2.5236 6.6157 H 0 0 0 0 0 0 -4.6087 1.9363 4.1168 H 0 0 0 0 0 0 -3.1490 1.7434 2.1363 H 0 0 0 0 0 0 -2.6656 3.7499 7.5406 H 0 0 0 0 0 0 -4.1182 3.3371 8.4491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 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 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02389477 > -0.295196 > 0.000103818 > 1 $$$$ ZINC02401823 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.8012 1.8022 -1.3504 C 0 0 0 0 0 0 -0.3932 1.2311 0.0156 C 0 0 0 0 0 0 -1.4758 1.4759 1.0705 C 0 0 0 0 0 0 -0.2190 -0.1762 -0.0689 O 0 0 0 0 0 0 1.0287 -0.5891 -0.6046 C 0 0 0 0 0 0 1.0721 -2.1198 -0.5782 C 0 0 0 0 0 0 2.3733 -2.6837 -1.1718 C 0 0 0 0 0 0 2.3883 -4.1464 -1.1328 N 0 0 0 0 0 0 1.8308 -4.9379 -2.2404 C 0 0 2 0 0 0 0.7701 -4.7108 -2.3596 H 0 0 0 0 0 0 1.9870 -6.3063 -1.6424 C 0 0 0 0 0 0 1.4854 -7.5577 -2.2163 C 0 0 0 0 0 0 0.8509 -7.6019 -3.2709 O 0 0 0 0 0 0 1.7892 -8.7601 -1.3956 C 0 0 0 0 0 0 1.4244 -10.0495 -1.8420 C 0 0 0 0 0 0 1.7222 -11.1802 -1.0568 C 0 0 0 0 0 0 2.3844 -11.0264 0.1762 C 0 0 0 0 0 0 2.7493 -9.7429 0.6267 C 0 0 0 0 0 0 2.4567 -8.6045 -0.1499 C 0 0 0 0 0 0 2.8271 -7.3664 0.3351 O 0 0 0 0 0 0 2.5790 -6.2719 -0.4541 C 0 0 0 0 0 0 2.8633 -4.8992 -0.1130 C 0 0 0 0 0 0 3.4030 -4.4704 0.9044 O 0 0 0 0 0 0 2.5721 -4.7704 -3.5662 C 0 0 0 0 0 0 3.9637 -4.5297 -3.6102 C 0 0 0 0 0 0 4.6257 -4.3868 -4.8449 C 0 0 0 0 0 0 3.9067 -4.4885 -6.0613 C 0 0 0 0 0 0 2.5213 -4.7362 -6.0100 C 0 0 0 0 0 0 1.8580 -4.8772 -4.7766 C 0 0 0 0 0 0 4.4724 -4.3643 -7.3109 O 0 0 0 0 0 0 5.8751 -4.1095 -7.3914 C 0 0 0 0 0 0 6.2875 -4.0093 -8.8616 C 0 0 0 0 0 0 7.4445 -3.7658 -9.1811 O 0 0 0 0 0 0 5.3439 -4.1968 -9.7768 N 0 0 0 0 0 0 -1.6979 1.3107 -1.7286 H 0 0 0 0 0 0 -1.0117 2.8696 -1.2793 H 0 0 0 0 0 0 -0.0148 1.6783 -2.0938 H 0 0 0 0 0 0 0.5281 1.7070 0.3568 H 0 0 0 0 0 0 -1.1768 1.0643 2.0348 H 0 0 0 0 0 0 -1.6613 2.5413 1.2079 H 0 0 0 0 0 0 -2.4169 1.0040 0.7870 H 0 0 0 0 0 0 1.1477 -0.2304 -1.6272 H 0 0 0 0 0 0 1.8487 -0.1816 -0.0111 H 0 0 0 0 0 0 0.9577 -2.4596 0.4523 H 0 0 0 0 0 0 0.2148 -2.5077 -1.1293 H 0 0 0 0 0 0 2.4885 -2.3444 -2.2018 H 0 0 0 0 0 0 3.2339 -2.2934 -0.6251 H 0 0 0 0 0 0 0.9167 -10.1729 -2.7889 H 0 0 0 0 0 0 1.4425 -12.1658 -1.4012 H 0 0 0 0 0 0 2.6127 -11.8939 0.7786 H 0 0 0 0 0 0 3.2557 -9.6284 1.5743 H 0 0 0 0 0 0 4.5400 -4.4524 -2.6996 H 0 0 0 0 0 0 5.6890 -4.2019 -4.8291 H 0 0 0 0 0 0 1.9599 -4.8240 -6.9284 H 0 0 0 0 0 0 0.7963 -5.0798 -4.7669 H 0 0 0 0 0 0 6.1282 -3.1721 -6.8939 H 0 0 0 0 0 0 6.4433 -4.9162 -6.9257 H 0 0 0 0 0 0 4.4093 -4.3932 -9.4495 H 0 0 0 0 0 0 5.5823 -4.1387 -10.7524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02401823 > 9_S_8_11_24_10 > -6.16317 > 4.33385e-05 > 1 > 9_S_8_11_24_10 $$$$ ZINC02401824 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.1399 3.6716 6.0337 C 0 0 0 0 0 0 -3.4520 2.3060 5.9522 C 0 0 0 0 0 0 -4.2843 1.2156 6.6425 C 0 0 0 0 0 0 -3.3004 2.0091 4.5717 O 0 0 0 0 0 0 -2.2762 1.0727 4.2742 C 0 0 0 0 0 0 -2.2372 0.8775 2.7558 C 0 0 0 0 0 0 -1.1259 -0.0908 2.3124 C 0 0 0 0 0 0 -1.1181 -0.3126 0.8646 N 0 0 0 0 0 0 -0.0777 0.2840 0.0124 C 0 0 1 0 0 0 0.9076 -0.0533 0.3382 H 0 0 0 0 0 0 -0.4281 -0.3885 -1.2827 C 0 0 0 0 0 0 0.3245 -0.2830 -2.5349 C 0 0 0 0 0 0 1.3630 0.3709 -2.6362 O 0 0 0 0 0 0 -0.2663 -1.0590 -3.6576 C 0 0 0 0 0 0 0.3093 -1.0151 -4.9465 C 0 0 0 0 0 0 -0.2630 -1.7514 -6.0020 C 0 0 0 0 0 0 -1.4113 -2.5335 -5.7731 C 0 0 0 0 0 0 -1.9887 -2.5818 -4.4894 C 0 0 0 0 0 0 -1.4251 -1.8498 -3.4258 C 0 0 0 0 0 0 -2.0217 -1.9327 -2.1836 O 0 0 0 0 0 0 -1.4911 -1.1758 -1.1697 C 0 0 0 0 0 0 -1.9545 -1.1418 0.1964 C 0 0 0 0 0 0 -2.8934 -1.7631 0.6891 O 0 0 0 0 0 0 -0.1358 1.8069 -0.0643 C 0 0 0 0 0 0 -1.3593 2.4821 -0.2671 C 0 0 0 0 0 0 -1.3962 3.8877 -0.3394 C 0 0 0 0 0 0 -0.2042 4.6437 -0.2202 C 0 0 0 0 0 0 1.0140 3.9623 -0.0312 C 0 0 0 0 0 0 1.0520 2.5573 0.0453 C 0 0 0 0 0 0 -0.1473 6.0186 -0.2794 O 0 0 0 0 0 0 -1.3703 6.7346 -0.4552 C 0 0 0 0 0 0 -1.0768 8.2361 -0.4873 C 0 0 0 0 0 0 -1.9763 9.0567 -0.6201 O 0 0 0 0 0 0 0.1901 8.6150 -0.3667 N 0 0 0 0 0 0 -5.1170 3.6501 5.5503 H 0 0 0 0 0 0 -4.2832 3.9819 7.0688 H 0 0 0 0 0 0 -3.5424 4.4366 5.5373 H 0 0 0 0 0 0 -2.4750 2.3874 6.4322 H 0 0 0 0 0 0 -4.4708 1.4690 7.6862 H 0 0 0 0 0 0 -5.2503 1.0916 6.1522 H 0 0 0 0 0 0 -3.7796 0.2504 6.6300 H 0 0 0 0 0 0 -2.4650 0.1188 4.7670 H 0 0 0 0 0 0 -1.3144 1.4464 4.6288 H 0 0 0 0 0 0 -2.0947 1.8497 2.2855 H 0 0 0 0 0 0 -3.2089 0.5105 2.4219 H 0 0 0 0 0 0 -1.2509 -1.0513 2.8156 H 0 0 0 0 0 0 -0.1549 0.2956 2.6243 H 0 0 0 0 0 0 1.1904 -0.4145 -5.1276 H 0 0 0 0 0 0 0.1790 -1.7152 -6.9877 H 0 0 0 0 0 0 -1.8504 -3.0981 -6.5830 H 0 0 0 0 0 0 -2.8690 -3.1842 -4.3171 H 0 0 0 0 0 0 -2.2827 1.9289 -0.3605 H 0 0 0 0 0 0 -2.3553 4.3603 -0.4871 H 0 0 0 0 0 0 1.9321 4.5247 0.0536 H 0 0 0 0 0 0 2.0020 2.0607 0.1812 H 0 0 0 0 0 0 -1.8523 6.4548 -1.3931 H 0 0 0 0 0 0 -2.0600 6.5317 0.3656 H 0 0 0 0 0 0 0.8846 7.8902 -0.2609 H 0 0 0 0 0 0 0.4174 9.5948 -0.3847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02401824 > 9_R_8_11_24_10 > -5.61279 > 8.7037e-05 > 1 > 9_R_8_11_24_10 $$$$ ZINC02402354 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.2814 11.6947 -1.7264 C 0 0 0 0 0 0 0.7871 10.6404 -1.4319 C 0 0 0 0 0 0 0.5181 10.0761 -0.1569 O 0 0 0 0 0 0 1.3611 9.0935 0.3143 C 0 0 0 0 0 0 1.0667 8.5549 1.5813 C 0 0 0 0 0 0 1.8733 7.5468 2.1432 C 0 0 0 0 0 0 2.9931 7.0485 1.4434 C 0 0 0 0 0 0 3.2947 7.5928 0.1753 C 0 0 0 0 0 0 2.4893 8.6025 -0.3871 C 0 0 0 0 0 0 3.8458 5.9986 2.0321 C 0 0 0 0 0 0 4.1490 5.9820 3.3442 C 0 0 0 0 0 0 4.2515 5.0211 1.1375 N 0 0 0 0 0 0 4.9960 3.9053 1.5137 N 0 0 0 0 0 0 5.1808 2.8749 0.6837 C 0 0 0 0 0 0 4.7162 2.8567 -0.4571 O 0 0 0 0 0 0 5.9913 1.7666 1.2736 C 0 0 0 0 0 0 6.3686 0.5923 0.6733 C 0 0 0 0 0 0 7.0867 -0.0546 1.6661 N 0 0 0 0 0 0 7.1261 0.6714 2.8068 N 0 0 0 0 0 0 6.4757 1.7691 2.5873 N 0 0 0 0 0 0 7.7253 -1.3094 1.6140 C 0 0 0 0 0 0 7.3351 -2.4131 2.4262 C 0 0 0 0 0 0 8.0874 -3.4501 2.1711 N 0 0 0 0 0 0 8.9761 -3.0064 1.1766 O 0 0 0 0 0 0 8.7269 -1.6631 0.8459 N 0 0 0 0 0 0 6.2979 -2.4700 3.3684 N 0 0 0 0 0 0 6.1211 0.0233 -0.6960 C 0 0 0 0 0 0 5.5673 -1.3353 -0.6677 N 0 0 0 0 0 0 6.2500 -2.2892 -1.5407 C 0 0 0 0 0 0 4.4765 -1.6929 0.0585 C 0 0 0 0 0 0 4.3094 -3.0294 0.4925 C 0 0 0 0 0 0 3.1928 -3.4030 1.2655 C 0 0 0 0 0 0 2.2222 -2.4454 1.6120 C 0 0 0 0 0 0 2.3702 -1.1149 1.1799 C 0 0 0 0 0 0 3.4874 -0.7432 0.4076 C 0 0 0 0 0 0 -0.2696 12.4821 -0.9725 H 0 0 0 0 0 0 -0.1161 12.1580 -2.6991 H 0 0 0 0 0 0 -1.2766 11.2499 -1.7305 H 0 0 0 0 0 0 1.7740 11.1057 -1.4420 H 0 0 0 0 0 0 0.7631 9.8688 -2.2030 H 0 0 0 0 0 0 0.2096 8.9210 2.1272 H 0 0 0 0 0 0 1.6174 7.1484 3.1138 H 0 0 0 0 0 0 4.1597 7.2468 -0.3715 H 0 0 0 0 0 0 2.7627 8.9866 -1.3575 H 0 0 0 0 0 0 3.7973 6.7614 4.0047 H 0 0 0 0 0 0 4.7505 5.2065 3.7924 H 0 0 0 0 0 0 3.8694 4.9931 0.1972 H 0 0 0 0 0 0 5.3893 3.8976 2.4442 H 0 0 0 0 0 0 5.5689 -1.7724 3.3140 H 0 0 0 0 0 0 6.0103 -3.3811 3.6894 H 0 0 0 0 0 0 7.0620 0.0396 -1.2479 H 0 0 0 0 0 0 5.4414 0.6552 -1.2667 H 0 0 0 0 0 0 5.5346 -2.9715 -2.0023 H 0 0 0 0 0 0 6.7830 -1.7924 -2.3523 H 0 0 0 0 0 0 6.9706 -2.8834 -0.9782 H 0 0 0 0 0 0 5.0451 -3.7829 0.2542 H 0 0 0 0 0 0 3.0828 -4.4268 1.5916 H 0 0 0 0 0 0 1.3631 -2.7316 2.2022 H 0 0 0 0 0 0 1.6239 -0.3765 1.4343 H 0 0 0 0 0 0 3.5665 0.2817 0.0775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02402354 > 11.7854 > 5.57264e-05 > 1 $$$$ ZINC02408724 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.1660 -3.8684 -3.2631 C 0 0 0 0 0 0 2.7499 -2.5273 -2.6949 C 0 0 0 0 0 0 3.6227 -1.4218 -2.7861 C 0 0 0 0 0 0 3.2389 -0.1734 -2.2580 C 0 0 0 0 0 0 1.9820 -0.0374 -1.6361 C 0 0 0 0 0 0 1.1044 -1.1353 -1.5437 C 0 0 0 0 0 0 1.4918 -2.3832 -2.0712 C 0 0 0 0 0 0 1.4700 1.5587 -1.0089 S 0 0 0 0 0 0 2.6701 2.3623 -0.7317 O 0 0 0 0 0 0 0.4707 1.3512 0.0532 O 0 0 0 0 0 0 0.6242 2.3016 -2.4186 C 0 0 0 0 0 0 -0.5747 2.8906 -2.2448 C 0 0 0 0 0 0 -1.3537 3.5144 -3.3048 C 0 0 0 0 0 0 -0.9431 4.5991 -4.0072 C 0 0 0 0 0 0 -1.7114 5.1161 -5.0427 N 0 0 0 0 0 0 -2.8401 4.5764 -5.3842 C 0 0 0 0 0 0 -3.6822 5.0795 -6.4698 C 0 0 0 0 0 0 -4.8495 4.4804 -6.7834 C 0 0 0 0 0 0 -5.3140 3.3216 -6.0623 C 0 0 0 0 0 0 -4.5620 2.8382 -5.0624 C 0 0 0 0 0 0 -3.3274 3.4251 -4.6881 N 0 0 0 0 0 0 -2.6221 2.8615 -3.6573 C 0 0 0 0 0 0 -3.0171 1.8566 -3.0533 O 0 0 0 0 0 0 -3.1808 6.3022 -7.2229 C 0 0 0 0 0 0 0.2110 5.3517 -3.7880 N 0 0 0 0 0 0 0.6051 5.8617 -2.4745 C 0 0 0 0 0 0 2.0903 5.5932 -2.1844 C 0 0 0 0 0 0 2.9881 6.1672 -3.2946 C 0 0 0 0 0 0 2.5216 5.6228 -4.6575 C 0 0 0 0 0 0 1.0246 5.8821 -4.8849 C 0 0 0 0 0 0 4.4540 5.8037 -3.0396 C 0 0 0 0 0 0 4.8413 4.6442 -3.1022 O 0 0 0 0 0 0 5.2978 6.7858 -2.7520 N 0 0 0 0 0 0 1.2654 2.1746 -3.6836 C 0 0 0 0 0 0 1.7235 2.0137 -4.7368 N 0 0 0 0 0 0 3.7133 -4.4413 -2.5142 H 0 0 0 0 0 0 2.2966 -4.4492 -3.5727 H 0 0 0 0 0 0 3.8093 -3.7389 -4.1342 H 0 0 0 0 0 0 4.5872 -1.5238 -3.2635 H 0 0 0 0 0 0 3.9001 0.6796 -2.3308 H 0 0 0 0 0 0 0.1416 -1.0153 -1.0670 H 0 0 0 0 0 0 0.8195 -3.2263 -1.9961 H 0 0 0 0 0 0 -0.9921 2.9071 -1.2489 H 0 0 0 0 0 0 -5.4531 4.8708 -7.5899 H 0 0 0 0 0 0 -6.2517 2.8500 -6.3230 H 0 0 0 0 0 0 -4.8718 1.9708 -4.4945 H 0 0 0 0 0 0 -2.2149 6.0943 -7.6851 H 0 0 0 0 0 0 -3.8741 6.6010 -8.0091 H 0 0 0 0 0 0 -3.0581 7.1451 -6.5417 H 0 0 0 0 0 0 0.4129 6.9351 -2.4530 H 0 0 0 0 0 0 -0.0151 5.4327 -1.6876 H 0 0 0 0 0 0 2.2622 4.5223 -2.0941 H 0 0 0 0 0 0 2.3617 6.0233 -1.2197 H 0 0 0 0 0 0 2.8814 7.2524 -3.3028 H 0 0 0 0 0 0 2.7151 4.5516 -4.7203 H 0 0 0 0 0 0 3.0994 6.0783 -5.4622 H 0 0 0 0 0 0 0.7284 5.4252 -5.8305 H 0 0 0 0 0 0 0.8322 6.9510 -4.9825 H 0 0 0 0 0 0 4.9865 7.7404 -2.6952 H 0 0 0 0 0 0 6.2578 6.5307 -2.5817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 3 0 0 0 M END > ZINC02408724 > 0.48233 > 0.000108498 > 1 $$$$ ZINC02415381 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6139 1.8289 -0.5233 C 0 0 0 0 0 0 0.2414 2.6495 0.5738 O 0 0 0 0 0 0 0.8996 2.4814 1.7752 C 0 0 0 0 0 0 1.8901 1.4958 1.9991 C 0 0 0 0 0 0 2.5329 1.3665 3.2512 C 0 0 0 0 0 0 2.1622 2.2514 4.2887 C 0 0 0 0 0 0 1.1748 3.2461 4.0936 C 0 0 0 0 0 0 0.5491 3.3486 2.8328 C 0 0 0 0 0 0 -0.3983 4.3179 2.6304 O 0 0 0 0 0 0 -1.7195 3.8585 2.8552 C 0 0 0 0 0 0 0.7715 4.1313 5.0725 O 0 0 0 0 0 0 1.4222 4.0889 6.3334 C 0 0 0 0 0 0 3.5681 0.3316 3.4723 C 0 0 0 0 0 0 4.2043 0.2045 4.6871 N 0 0 0 0 0 0 5.0011 -0.8129 4.3893 C 0 0 0 0 0 0 4.8588 -1.2386 3.1549 N 0 0 0 0 0 0 3.9219 -0.5183 2.5010 N 0 0 0 0 0 0 5.7177 -2.3322 2.8414 C 0 0 0 0 0 0 5.6641 -2.8175 1.7109 O 0 0 0 0 0 0 6.5780 -2.7469 3.9456 C 0 0 0 0 0 0 7.4402 -3.7830 3.8623 C 0 0 0 0 0 0 8.3815 -4.2850 4.8796 C 0 0 0 0 0 0 8.9422 -3.4683 5.8862 C 0 0 0 0 0 0 9.8162 -4.0081 6.8498 C 0 0 0 0 0 0 10.1456 -5.3850 6.8293 C 0 0 0 0 0 0 9.5840 -6.1976 5.8264 C 0 0 0 0 0 0 8.7115 -5.6557 4.8636 C 0 0 0 0 0 0 10.9884 -5.9967 7.7306 O 0 0 0 0 0 0 11.5660 -5.1942 8.7611 C 0 0 0 0 0 0 12.4568 -6.0692 9.6457 C 0 0 0 0 0 0 13.0592 -5.5984 10.6024 O 0 0 0 0 0 0 12.5518 -7.3571 9.3368 N 0 0 0 0 0 0 6.1875 -1.6807 5.3204 S 0 0 0 0 0 0 0.4203 0.7754 -0.3172 H 0 0 0 0 0 0 1.6654 1.9610 -0.7821 H 0 0 0 0 0 0 0.0232 2.1071 -1.3959 H 0 0 0 0 0 0 2.1763 0.8180 1.2102 H 0 0 0 0 0 0 2.6548 2.1482 5.2427 H 0 0 0 0 0 0 -1.9809 3.0487 2.1727 H 0 0 0 0 0 0 -1.8453 3.5068 3.8802 H 0 0 0 0 0 0 -2.4225 4.6750 2.6917 H 0 0 0 0 0 0 1.2645 3.1314 6.8314 H 0 0 0 0 0 0 2.4925 4.2763 6.2371 H 0 0 0 0 0 0 1.0089 4.8659 6.9764 H 0 0 0 0 0 0 7.4936 -4.3005 2.9128 H 0 0 0 0 0 0 8.7311 -2.4114 5.9235 H 0 0 0 0 0 0 10.2218 -3.3390 7.5931 H 0 0 0 0 0 0 9.8230 -7.2503 5.7960 H 0 0 0 0 0 0 8.2909 -6.3066 4.1106 H 0 0 0 0 0 0 12.1760 -4.3961 8.3351 H 0 0 0 0 0 0 10.7907 -4.7457 9.3841 H 0 0 0 0 0 0 12.0313 -7.6851 8.5368 H 0 0 0 0 0 0 13.1298 -7.9588 9.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02415381 > 16.5746 > 7.6369e-05 > 1 $$$$ ZINC02416080 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.3023 -3.7194 7.9640 C 0 0 0 0 0 0 3.9205 -4.0772 6.6882 N 0 0 0 0 0 0 5.3725 -3.8706 6.6331 C 0 0 0 0 0 0 5.8177 -3.1113 5.4143 C 0 0 0 0 0 0 6.7612 -3.3685 4.4519 C 0 0 0 0 0 0 6.7392 -2.3233 3.5189 N 0 0 0 0 0 0 5.8436 -1.4560 3.8675 N 0 0 0 0 0 0 5.2776 -1.9003 5.0129 N 0 0 0 0 0 0 4.2603 -1.1445 5.6277 C 0 0 0 0 0 0 2.9950 -0.9073 5.0174 C 0 0 0 0 0 0 2.2422 -0.1850 5.8037 N 0 0 0 0 0 0 3.0364 0.0448 6.9404 O 0 0 0 0 0 0 4.2944 -0.5676 6.8042 N 0 0 0 0 0 0 2.5372 -1.3604 3.7717 N 0 0 0 0 0 0 7.6671 -4.5534 4.3523 C 0 0 0 0 0 0 7.6429 -5.4902 5.1505 O 0 0 0 0 0 0 8.4973 -4.4798 3.3036 N 0 0 0 0 0 0 9.4134 -5.4200 2.9649 N 0 0 0 0 0 0 10.1347 -5.1892 1.9263 C 0 0 0 0 0 0 11.1794 -6.1043 1.4134 C 0 0 0 0 0 0 11.9747 -5.6105 0.3549 C 0 0 0 0 0 0 13.0049 -6.3750 -0.2204 C 0 0 0 0 0 0 13.2435 -7.6743 0.2789 C 0 0 0 0 0 0 12.4602 -8.1853 1.3290 C 0 0 0 0 0 0 11.4203 -7.4171 1.9121 C 0 0 0 0 0 0 10.6318 -7.9077 2.9337 O 0 0 0 0 0 0 10.9342 -9.1728 3.5019 C 0 0 0 0 0 0 13.7174 -5.7921 -1.2450 O 0 0 0 0 0 0 14.7684 -6.5389 -1.8409 C 0 0 0 0 0 0 3.1957 -4.6171 5.6741 C 0 0 0 0 0 0 1.8189 -4.3193 5.5377 C 0 0 0 0 0 0 1.0657 -4.8568 4.4759 C 0 0 0 0 0 0 1.6774 -5.7060 3.5357 C 0 0 0 0 0 0 3.0430 -6.0185 3.6637 C 0 0 0 0 0 0 3.7945 -5.4799 4.7257 C 0 0 0 0 0 0 2.5174 -4.4304 8.2260 H 0 0 0 0 0 0 4.0215 -3.7254 8.7838 H 0 0 0 0 0 0 2.8567 -2.7255 7.9141 H 0 0 0 0 0 0 5.7149 -3.3295 7.5163 H 0 0 0 0 0 0 5.8568 -4.8451 6.6881 H 0 0 0 0 0 0 3.0093 -2.1533 3.3596 H 0 0 0 0 0 0 1.5464 -1.3039 3.5963 H 0 0 0 0 0 0 8.4230 -3.6600 2.7177 H 0 0 0 0 0 0 9.9866 -4.2584 1.3761 H 0 0 0 0 0 0 11.8031 -4.6173 -0.0337 H 0 0 0 0 0 0 14.0207 -8.3033 -0.1273 H 0 0 0 0 0 0 12.6799 -9.1852 1.6683 H 0 0 0 0 0 0 10.8111 -9.9764 2.7750 H 0 0 0 0 0 0 11.9466 -9.1982 3.9072 H 0 0 0 0 0 0 10.2462 -9.3666 4.3249 H 0 0 0 0 0 0 14.3956 -7.4558 -2.2996 H 0 0 0 0 0 0 15.2324 -5.9430 -2.6267 H 0 0 0 0 0 0 15.5434 -6.7866 -1.1143 H 0 0 0 0 0 0 1.3257 -3.6596 6.2357 H 0 0 0 0 0 0 0.0166 -4.6162 4.3849 H 0 0 0 0 0 0 1.0999 -6.1222 2.7226 H 0 0 0 0 0 0 3.5179 -6.6778 2.9517 H 0 0 0 0 0 0 4.8369 -5.7507 4.8062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02416080 > 36.8292 > 0.00010237 > 1 $$$$ ZINC02432904 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.4381 -1.0291 -0.9113 C 0 0 0 0 0 0 2.3275 -0.0250 0.0859 O 0 0 0 0 0 0 1.2703 0.8547 0.0082 C 0 0 0 0 0 0 1.1419 1.7916 1.0524 C 0 0 0 0 0 0 0.0901 2.7280 1.0586 C 0 0 0 0 0 0 -0.8635 2.7291 0.0209 C 0 0 0 0 0 0 -0.7277 1.8115 -1.0436 C 0 0 0 0 0 0 0.3262 0.8765 -1.0485 C 0 0 0 0 0 0 -1.9885 3.7235 0.0362 C 0 0 0 0 0 0 -1.7278 4.8998 -0.2109 O 0 0 0 0 0 0 -3.2446 3.2802 0.3109 N 0 0 0 0 0 0 -4.3966 4.1912 0.1527 C 0 0 2 0 0 0 -4.1038 5.1137 -0.3536 H 0 0 0 0 0 0 -4.9857 4.6066 1.5226 C 0 0 0 0 0 0 -6.2383 5.4795 1.3546 C 0 0 0 0 0 0 -7.2931 4.7661 0.4943 C 0 0 0 0 0 0 -6.7162 4.3890 -0.8807 C 0 0 0 0 0 0 -5.4467 3.5229 -0.7631 C 0 0 2 0 0 0 -5.0178 3.4145 -1.7613 H 0 0 0 0 0 0 -5.7732 2.1775 -0.3063 N 0 0 0 0 0 0 -4.9463 1.3789 0.3724 C 0 0 0 0 0 0 -5.2989 0.2513 0.7055 O 0 0 0 0 0 0 -3.5469 1.8951 0.7622 C 0 0 2 0 0 0 -2.9105 1.2144 0.1995 H 0 0 0 0 0 0 -3.2296 1.7034 2.2736 C 0 0 0 0 0 0 -2.5790 0.3570 2.6062 C 0 0 0 0 0 0 -1.4478 0.3508 3.0824 O 0 0 0 0 0 0 -3.3111 -0.7435 2.3662 N 0 0 0 0 0 0 -2.9718 -2.1129 2.5333 C 0 0 0 0 0 0 -1.9307 -2.5691 3.3760 C 0 0 0 0 0 0 -1.6677 -3.9463 3.4940 C 0 0 0 0 0 0 -2.4433 -4.8783 2.7789 C 0 0 0 0 0 0 -3.4947 -4.4426 1.9403 C 0 0 0 0 0 0 -3.7507 -3.0561 1.8307 C 0 0 0 0 0 0 -4.3119 -5.4175 1.1906 N 0 3 0 0 0 0 -5.2073 -4.9904 0.4685 O 0 0 0 0 0 0 -4.0574 -6.6104 1.3231 O 0 5 0 0 0 0 1.5533 -1.6669 -0.9348 H 0 0 0 0 0 0 2.5980 -0.5937 -1.8985 H 0 0 0 0 0 0 3.2957 -1.6637 -0.6885 H 0 0 0 0 0 0 1.8568 1.7855 1.8622 H 0 0 0 0 0 0 0.0099 3.4356 1.8713 H 0 0 0 0 0 0 -1.4355 1.8203 -1.8598 H 0 0 0 0 0 0 0.3914 0.1875 -1.8763 H 0 0 0 0 0 0 -5.2540 3.7323 2.1140 H 0 0 0 0 0 0 -4.2348 5.1483 2.0995 H 0 0 0 0 0 0 -5.9663 6.4307 0.8944 H 0 0 0 0 0 0 -6.6566 5.7208 2.3328 H 0 0 0 0 0 0 -8.1636 5.4107 0.3666 H 0 0 0 0 0 0 -7.6467 3.8718 1.0094 H 0 0 0 0 0 0 -6.4737 5.3034 -1.4248 H 0 0 0 0 0 0 -7.4726 3.8790 -1.4787 H 0 0 0 0 0 0 -6.6866 1.8086 -0.5235 H 0 0 0 0 0 0 -2.5533 2.4834 2.6249 H 0 0 0 0 0 0 -4.1304 1.8092 2.8790 H 0 0 0 0 0 0 -4.1950 -0.5633 1.8938 H 0 0 0 0 0 0 -1.3231 -1.8815 3.9461 H 0 0 0 0 0 0 -0.8683 -4.2861 4.1367 H 0 0 0 0 0 0 -2.2303 -5.9333 2.8778 H 0 0 0 0 0 0 -4.5534 -2.7151 1.1916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02432904 > 12_R_11_18_14_13 > 18_S_20_12_17_19 > 23_S_11_21_25_24 > 9.36702 > 8.63694e-05 > 1 > 12_R_11_18_14_13 > 18_S_20_12_17_19 > 23_S_11_21_25_24 $$$$ ZINC02445827 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 9.7895 -6.3555 0.2346 C 0 0 0 0 0 0 9.4228 -7.8144 -0.0419 C 0 0 0 0 0 0 8.0081 -7.9008 -0.1209 O 0 0 0 0 0 0 7.4144 -9.1172 -0.3975 C 0 0 0 0 0 0 8.1726 -10.3074 -0.5556 C 0 0 0 0 0 0 7.5471 -11.5358 -0.8330 C 0 0 0 0 0 0 6.1507 -11.5989 -0.9573 C 0 0 0 0 0 0 5.3841 -10.4307 -0.8035 C 0 0 0 0 0 0 5.9950 -9.1858 -0.5252 C 0 0 0 0 0 0 5.0831 -8.0267 -0.3865 C 0 0 0 0 0 0 5.4706 -6.8208 -0.1635 N 0 0 0 0 0 0 4.5180 -5.8643 -0.0605 N 0 0 0 0 0 0 4.7740 -4.5736 0.1825 C 0 0 0 0 0 0 5.8986 -4.0952 0.3398 O 0 0 0 0 0 0 3.5562 -3.7143 0.2541 C 0 0 0 0 0 0 3.5217 -2.3428 0.2799 C 0 0 0 0 0 0 2.1643 -2.0565 0.4052 N 0 0 0 0 0 0 1.4302 -3.1951 0.4388 N 0 0 0 0 0 0 2.2494 -4.1918 0.3496 N 0 0 0 0 0 0 1.5402 -0.7900 0.5383 C 0 0 0 0 0 0 0.1979 -0.4758 0.1508 C 0 0 0 0 0 0 -0.0578 0.7778 0.4125 N 0 0 0 0 0 0 1.1255 1.2805 0.9762 O 0 0 0 0 0 0 2.1086 0.2806 1.0421 N 0 0 0 0 0 0 -0.7646 -1.3001 -0.4466 N 0 0 0 0 0 0 4.6220 -1.3168 0.1795 C 0 0 0 0 0 0 5.6131 -1.7301 2.4232 C 0 0 0 0 0 0 5.7884 0.5371 1.3582 C 0 0 0 0 0 0 7.2724 0.3269 0.9698 C 0 0 0 0 0 0 7.9877 1.6740 0.7745 C 0 0 0 0 0 0 7.8636 2.5596 2.0249 C 0 0 0 0 0 0 6.3932 2.7653 2.4226 C 0 0 0 0 0 0 5.6737 1.4206 2.6208 C 0 0 0 0 0 0 10.8700 -6.2302 0.3042 H 0 0 0 0 0 0 9.4244 -5.7064 -0.5615 H 0 0 0 0 0 0 9.3483 -6.0155 1.1715 H 0 0 0 0 0 0 9.8006 -8.4466 0.7630 H 0 0 0 0 0 0 9.8797 -8.1363 -0.9791 H 0 0 0 0 0 0 9.2478 -10.3106 -0.4673 H 0 0 0 0 0 0 8.1416 -12.4309 -0.9498 H 0 0 0 0 0 0 5.6683 -12.5426 -1.1703 H 0 0 0 0 0 0 4.3107 -10.5039 -0.9040 H 0 0 0 0 0 0 4.0156 -8.2307 -0.4848 H 0 0 0 0 0 0 3.5553 -6.1565 -0.1594 H 0 0 0 0 0 0 -1.6883 -0.9368 -0.6402 H 0 0 0 0 0 0 -0.6216 -2.2854 -0.6171 H 0 0 0 0 0 0 5.4996 -1.7339 -0.3152 H 0 0 0 0 0 0 4.2841 -0.5253 -0.4912 H 0 0 0 0 0 0 6.5271 -2.1640 2.0152 H 0 0 0 0 0 0 5.8550 -1.2923 3.3909 H 0 0 0 0 0 0 4.9221 -2.5506 2.6186 H 0 0 0 0 0 0 5.3216 1.1151 0.5577 H 0 0 0 0 0 0 7.8026 -0.2309 1.7429 H 0 0 0 0 0 0 7.3590 -0.2567 0.0524 H 0 0 0 0 0 0 7.5700 2.1973 -0.0873 H 0 0 0 0 0 0 9.0416 1.5071 0.5451 H 0 0 0 0 0 0 8.3372 3.5262 1.8429 H 0 0 0 0 0 0 8.4115 2.1078 2.8538 H 0 0 0 0 0 0 5.8852 3.3510 1.6544 H 0 0 0 0 0 0 6.3388 3.3567 3.3383 H 0 0 0 0 0 0 4.6264 1.6100 2.8628 H 0 0 0 0 0 0 6.1090 0.9257 3.4893 H 0 0 0 0 0 0 5.0146 -0.7337 1.4934 N 0 3 1 0 0 0 4.1411 -0.4437 1.9129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 63 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 63 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC02445827 > 63_R_28_26_27_64 > 63.3126 > 8.73401e-05 > 1 > 63_R_28_26_27_64 $$$$ ZINC02450633 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.6966 6.4929 -8.4678 C 0 0 0 0 0 0 4.5344 7.5672 -7.5723 C 0 0 0 0 0 0 5.5583 7.8846 -6.6591 C 0 0 0 0 0 0 6.7483 7.1267 -6.6367 C 0 0 0 0 0 0 6.9095 6.0534 -7.5393 C 0 0 0 0 0 0 5.8846 5.7373 -8.4520 C 0 0 0 0 0 0 7.8445 7.4635 -5.6429 C 0 0 0 0 0 0 7.4947 7.0483 -4.1977 C 0 0 0 0 0 0 8.6280 7.4017 -3.2187 C 0 0 0 0 0 0 8.2846 6.9758 -1.7802 C 0 0 0 0 0 0 6.8495 5.1597 -2.6133 C 0 0 0 0 0 0 7.1604 5.5484 -4.0682 C 0 0 0 0 0 0 7.7911 5.0586 -0.3061 C 0 0 0 0 0 0 7.7695 3.5577 -0.1622 C 0 0 0 0 0 0 6.7284 2.6785 -0.0010 C 0 0 0 0 0 0 7.2498 1.3913 0.1210 N 0 0 0 0 0 0 8.5394 1.4374 0.0325 N 0 0 0 0 0 0 8.8926 2.7338 -0.1450 N 0 0 0 0 0 0 10.2520 3.0937 -0.3295 C 0 0 0 0 0 0 11.3823 2.3785 0.1825 C 0 0 0 0 0 0 12.4860 2.9798 -0.1721 N 0 0 0 0 0 0 12.0700 4.0913 -0.9218 O 0 0 0 0 0 0 10.6695 4.1399 -1.0036 N 0 0 0 0 0 0 11.4119 1.2213 0.9715 N 0 0 0 0 0 0 5.2739 3.0108 0.0044 C 0 0 0 0 0 0 4.8737 4.1215 -0.3479 O 0 0 0 0 0 0 4.4850 2.0118 0.4175 N 0 0 0 0 0 0 3.1356 2.0942 0.5034 N 0 0 0 0 0 0 2.5049 1.0476 0.9025 C 0 0 0 0 0 0 1.0461 1.0394 1.0276 C 0 0 0 0 0 0 0.2556 -0.0613 1.4561 C 0 0 0 0 0 0 -1.0352 0.3914 1.4154 C 0 0 0 0 0 0 -1.0869 1.6894 0.9926 O 0 0 0 0 0 0 0.1984 2.0760 0.7576 C 0 0 0 0 0 0 3.9125 6.2532 -9.1722 H 0 0 0 0 0 0 3.6250 8.1510 -7.5916 H 0 0 0 0 0 0 5.4242 8.7155 -5.9815 H 0 0 0 0 0 0 7.8176 5.4682 -7.5425 H 0 0 0 0 0 0 6.0102 4.9185 -9.1462 H 0 0 0 0 0 0 8.0275 8.5384 -5.6920 H 0 0 0 0 0 0 8.7737 6.9883 -5.9616 H 0 0 0 0 0 0 6.6075 7.6136 -3.9047 H 0 0 0 0 0 0 8.8167 8.4768 -3.2450 H 0 0 0 0 0 0 9.5580 6.9257 -3.5359 H 0 0 0 0 0 0 7.4348 7.5542 -1.4113 H 0 0 0 0 0 0 9.1298 7.2098 -1.1301 H 0 0 0 0 0 0 6.6560 4.0873 -2.5747 H 0 0 0 0 0 0 5.9330 5.6541 -2.2843 H 0 0 0 0 0 0 6.2969 5.3002 -4.6888 H 0 0 0 0 0 0 7.9867 4.9469 -4.4509 H 0 0 0 0 0 0 6.8883 5.5052 0.1124 H 0 0 0 0 0 0 8.6011 5.4516 0.3108 H 0 0 0 0 0 0 10.5843 0.6981 1.2197 H 0 0 0 0 0 0 12.2997 0.8146 1.2347 H 0 0 0 0 0 0 4.9138 1.1310 0.6695 H 0 0 0 0 0 0 3.0429 0.1334 1.1595 H 0 0 0 0 0 0 0.5771 -1.0487 1.7541 H 0 0 0 0 0 0 -1.9940 -0.0540 1.6425 H 0 0 0 0 0 0 0.3318 3.0915 0.4125 H 0 0 0 0 0 0 7.9736 5.5234 -1.7074 N 0 3 0 0 0 0 8.7966 5.0484 -2.0539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 60 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 60 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 13 60 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02450633 > 52.6579 > 8.87863e-05 > 1 $$$$ ZINC02488182 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -0.4423 0.8093 0.2105 C 0 0 0 0 0 0 -1.0490 1.7915 1.2342 C 0 0 0 0 0 0 -0.7575 3.2684 0.9048 C 0 0 0 0 0 0 0.7438 3.6187 0.9856 C 0 0 2 0 0 0 1.2262 3.3540 0.0427 H 0 0 0 0 0 0 1.4579 2.8230 2.0628 C 0 0 0 0 0 0 2.8220 3.0685 2.3341 C 0 0 0 0 0 0 3.4856 2.3898 3.3776 C 0 0 0 0 0 0 2.7675 1.4483 4.1503 C 0 0 0 0 0 0 1.4195 1.1681 3.8537 C 0 0 0 0 0 0 0.7644 1.8366 2.8025 C 0 0 0 0 0 0 -0.5455 1.5121 2.5378 O 0 0 0 0 0 0 4.9183 2.7297 3.6804 C 0 0 0 0 0 0 5.3759 3.8215 3.3466 O 0 0 0 0 0 0 5.6424 1.7690 4.2566 N 0 0 0 0 0 0 7.0336 1.8780 4.6660 C 0 0 0 0 0 0 7.3133 1.0248 5.8982 C 0 0 0 0 0 0 7.8678 1.6487 7.0371 C 0 0 0 0 0 0 8.1111 0.9133 8.2122 C 0 0 0 0 0 0 7.7965 -0.4565 8.2595 C 0 0 0 0 0 0 7.2475 -1.0913 7.1303 C 0 0 0 0 0 0 7.0127 -0.3629 5.9464 C 0 0 0 0 0 0 6.5055 -1.0133 4.8858 N 0 0 0 0 0 0 0.6721 5.9647 0.1158 C 0 0 0 0 0 0 0.9160 7.4300 0.5037 C 0 0 0 0 0 0 0.5303 8.4132 -0.6190 C 0 0 0 0 0 0 0.5931 9.8029 -0.1705 N 0 0 0 0 0 0 1.5837 10.7292 -0.6943 C 0 0 0 0 0 0 1.3918 12.0184 0.1213 C 0 0 0 0 0 0 0.0595 11.8534 0.8649 C 0 0 0 0 0 0 -0.2648 10.3845 0.6758 C 0 0 0 0 0 0 -1.1908 9.8125 1.2472 O 0 0 0 0 0 0 -2.5649 1.5579 1.3262 C 0 0 0 0 0 0 -0.6706 -0.2220 0.4841 H 0 0 0 0 0 0 0.6429 0.8822 0.1443 H 0 0 0 0 0 0 -0.8466 0.9748 -0.7888 H 0 0 0 0 0 0 -1.1667 3.5330 -0.0714 H 0 0 0 0 0 0 -1.3045 3.8673 1.6354 H 0 0 0 0 0 0 3.3844 3.7872 1.7544 H 0 0 0 0 0 0 3.2385 0.9301 4.9746 H 0 0 0 0 0 0 0.8838 0.4308 4.4358 H 0 0 0 0 0 0 5.2086 0.8804 4.4714 H 0 0 0 0 0 0 7.6756 1.5445 3.8502 H 0 0 0 0 0 0 7.2950 2.9193 4.8643 H 0 0 0 0 0 0 8.1044 2.7027 7.0210 H 0 0 0 0 0 0 8.5342 1.4006 9.0794 H 0 0 0 0 0 0 7.9786 -1.0223 9.1617 H 0 0 0 0 0 0 7.0167 -2.1454 7.1872 H 0 0 0 0 0 0 6.8630 -0.7289 3.9848 H 0 0 0 0 0 0 6.4742 -2.0207 4.9731 H 0 0 0 0 0 0 1.3075 5.6924 -0.7291 H 0 0 0 0 0 0 -0.3626 5.8433 -0.2096 H 0 0 0 0 0 0 0.3322 7.6588 1.3972 H 0 0 0 0 0 0 1.9621 7.5862 0.7735 H 0 0 0 0 0 0 1.1792 8.2787 -1.4857 H 0 0 0 0 0 0 -0.4875 8.2170 -0.9628 H 0 0 0 0 0 0 2.5957 10.3347 -0.5923 H 0 0 0 0 0 0 1.3909 10.9074 -1.7537 H 0 0 0 0 0 0 2.2048 12.1357 0.8395 H 0 0 0 0 0 0 1.3930 12.9032 -0.5170 H 0 0 0 0 0 0 0.1373 12.1079 1.9222 H 0 0 0 0 0 0 -0.7304 12.4569 0.4166 H 0 0 0 0 0 0 -2.7869 0.5268 1.6054 H 0 0 0 0 0 0 -3.0254 2.1974 2.0802 H 0 0 0 0 0 0 -3.0624 1.7532 0.3756 H 0 0 0 0 0 0 0.9372 5.0614 1.2568 N 0 3 0 0 0 0 1.8978 5.1808 1.5470 H 0 0 0 0 0 0 0.3528 5.3137 2.0424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 66 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 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 24 66 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC02488182 > 4_R_66_6_3_5 > 13.7322 > 8.23174e-05 > 1 > 4_R_66_6_3_5 $$$$ ZINC02491745 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -9.0745 6.4487 3.0387 C 0 0 0 0 0 0 -7.7993 5.7028 3.4259 C 0 0 0 0 0 0 -7.5872 5.5029 4.6196 O 0 0 0 0 0 0 -6.9476 5.2824 2.4581 N 0 0 0 0 0 0 -5.6903 4.5912 2.7750 C 0 0 0 0 0 0 -5.7138 3.1549 2.2251 C 0 0 0 0 0 0 -5.9972 3.1187 0.7016 C 0 0 0 0 0 0 -7.2618 3.9529 0.3995 C 0 0 0 0 0 0 -7.1985 5.3659 1.0124 C 0 0 0 0 0 0 -6.1578 1.6860 0.1550 C 0 0 0 0 0 0 -4.8666 0.8479 0.2794 C 0 0 2 0 0 0 -4.8045 0.4318 1.2869 H 0 0 0 0 0 0 -3.6210 1.6954 0.0952 C 0 0 0 0 0 0 -2.3458 1.0886 0.0964 C 0 0 0 0 0 0 -1.1820 1.8512 -0.1367 C 0 0 0 0 0 0 -1.3054 3.2406 -0.3670 C 0 0 0 0 0 0 -2.5712 3.8566 -0.3257 C 0 0 0 0 0 0 -3.7285 3.0951 -0.0779 C 0 0 0 0 0 0 -4.9387 3.7449 -0.0225 O 0 0 0 0 0 0 0.1505 1.1580 -0.1956 C 0 0 0 0 0 0 0.2092 -0.0405 -0.4651 O 0 0 0 0 0 0 1.2140 1.8988 0.1192 N 0 0 0 0 0 0 2.5986 1.4541 0.1048 C 0 0 0 0 0 0 3.5399 2.5972 -0.2581 C 0 0 0 0 0 0 4.4200 2.4237 -1.3487 C 0 0 0 0 0 0 5.2834 3.4613 -1.7471 C 0 0 0 0 0 0 5.2706 4.6871 -1.0582 C 0 0 0 0 0 0 4.4018 4.8717 0.0328 C 0 0 0 0 0 0 3.5432 3.8321 0.4444 C 0 0 0 0 0 0 2.7444 4.0447 1.5037 N 0 0 0 0 0 0 -5.7767 -1.3716 -0.4440 C 0 0 0 0 0 0 -5.6331 -2.4779 -1.4983 C 0 0 0 0 0 0 -6.5761 -3.6628 -1.2584 C 0 0 0 0 0 0 -6.3455 -4.5890 -2.3000 O 0 0 0 0 0 0 -7.1543 -5.7513 -2.1997 C 0 0 0 0 0 0 -9.7350 5.8104 2.4527 H 0 0 0 0 0 0 -9.6161 6.7569 3.9336 H 0 0 0 0 0 0 -8.8392 7.3472 2.4684 H 0 0 0 0 0 0 -5.4801 4.5692 3.8459 H 0 0 0 0 0 0 -4.8651 5.1487 2.3293 H 0 0 0 0 0 0 -6.4858 2.5961 2.7565 H 0 0 0 0 0 0 -4.7686 2.6721 2.4720 H 0 0 0 0 0 0 -7.4120 4.0351 -0.6780 H 0 0 0 0 0 0 -8.1432 3.4435 0.7921 H 0 0 0 0 0 0 -8.1069 5.9098 0.7576 H 0 0 0 0 0 0 -6.3856 5.9324 0.5551 H 0 0 0 0 0 0 -6.9948 1.1818 0.6405 H 0 0 0 0 0 0 -6.4271 1.7786 -0.8986 H 0 0 0 0 0 0 -2.2333 0.0271 0.2687 H 0 0 0 0 0 0 -0.4354 3.8489 -0.5749 H 0 0 0 0 0 0 -2.6537 4.9236 -0.4809 H 0 0 0 0 0 0 1.0876 2.8716 0.3676 H 0 0 0 0 0 0 2.8647 1.0748 1.0918 H 0 0 0 0 0 0 2.7283 0.6256 -0.5943 H 0 0 0 0 0 0 4.4342 1.4920 -1.8955 H 0 0 0 0 0 0 5.9523 3.3190 -2.5843 H 0 0 0 0 0 0 5.9300 5.4865 -1.3646 H 0 0 0 0 0 0 4.4112 5.8201 0.5505 H 0 0 0 0 0 0 2.6157 3.2540 2.1193 H 0 0 0 0 0 0 2.9364 4.8914 2.0230 H 0 0 0 0 0 0 -5.5773 -1.7819 0.5479 H 0 0 0 0 0 0 -6.8049 -1.0059 -0.4378 H 0 0 0 0 0 0 -5.8305 -2.0760 -2.4937 H 0 0 0 0 0 0 -4.6075 -2.8513 -1.5153 H 0 0 0 0 0 0 -6.3766 -4.1252 -0.2899 H 0 0 0 0 0 0 -7.6177 -3.3364 -1.2678 H 0 0 0 0 0 0 -6.9623 -6.2893 -1.2703 H 0 0 0 0 0 0 -8.2152 -5.5017 -2.2468 H 0 0 0 0 0 0 -6.9325 -6.4251 -3.0277 H 0 0 0 0 0 0 -4.8454 -0.2523 -0.7124 N 0 3 0 0 0 0 -3.9027 -0.6180 -0.7236 H 0 0 0 0 0 0 -5.0221 0.1418 -1.6263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 70 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 70 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 M CHG 1 70 1 M END > ZINC02491745 > 11_R_70_13_10_12 > 13.9542 > 5.80187e-05 > 1 > 11_R_70_13_10_12 $$$$ ZINC02495809 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.5116 5.3151 -1.0624 C 0 0 0 0 0 0 -5.2888 4.7527 -0.6103 O 0 0 0 0 0 0 -4.2118 5.5891 -0.3884 C 0 0 0 0 0 0 -4.2266 6.9648 -0.7405 C 0 0 0 0 0 0 -3.0941 7.7757 -0.5383 C 0 0 0 0 0 0 -1.9238 7.2276 0.0129 C 0 0 0 0 0 0 -1.8945 5.8671 0.3685 C 0 0 0 0 0 0 -3.0290 5.0440 0.1837 C 0 0 0 0 0 0 -2.9284 3.6306 0.5955 C 0 0 0 0 0 0 -3.8603 3.1643 1.4232 N 0 0 0 0 0 0 -3.6583 1.9132 1.7537 C 0 0 0 0 0 0 -2.6838 1.1133 1.3885 N 0 0 0 0 0 0 -1.8364 1.6958 0.5478 C 0 0 0 0 0 0 -1.8588 2.9614 0.1561 N 0 0 0 0 0 0 -0.7242 1.0228 0.1117 N 0 0 0 0 0 0 -0.5103 -0.2836 -0.1305 C 0 0 0 0 0 0 -1.3699 -1.1605 -0.1015 O 0 0 0 0 0 0 0.8194 -0.5929 -0.4119 N 0 0 0 0 0 0 1.4383 -2.1834 -0.5640 S 0 0 0 0 0 0 0.7391 -2.8474 -1.6747 O 0 0 0 0 0 0 2.9037 -2.0588 -0.6123 O 0 0 0 0 0 0 0.9886 -2.9624 1.0027 C 0 0 0 0 0 0 0.0198 -3.9874 0.9538 C 0 0 0 0 0 0 -0.3433 -4.6830 2.1219 C 0 0 0 0 0 0 0.2688 -4.3606 3.3461 C 0 0 0 0 0 0 1.2319 -3.3346 3.4038 C 0 0 0 0 0 0 1.5970 -2.6130 2.2403 C 0 0 0 0 0 0 2.5901 -1.5126 2.3680 C 0 0 0 0 0 0 2.4936 -0.4162 1.8100 O 0 0 0 0 0 0 3.5922 -1.8342 3.2028 O 0 0 0 0 0 0 4.6392 -0.9054 3.4227 C 0 0 0 0 0 0 -4.5680 1.3776 2.6060 N 0 0 0 0 0 0 -7.2680 4.5321 -1.1136 H 0 0 0 0 0 0 -6.8773 6.0812 -0.3772 H 0 0 0 0 0 0 -6.4097 5.7391 -2.0621 H 0 0 0 0 0 0 -5.0972 7.4260 -1.1804 H 0 0 0 0 0 0 -3.1226 8.8200 -0.8144 H 0 0 0 0 0 0 -1.0515 7.8476 0.1634 H 0 0 0 0 0 0 -0.9975 5.4424 0.7948 H 0 0 0 0 0 0 0.0228 1.6448 -0.1349 H 0 0 0 0 0 0 1.5618 -0.0079 -0.0346 H 0 0 0 0 0 0 -0.4481 -4.2361 0.0117 H 0 0 0 0 0 0 -1.0893 -5.4635 2.0747 H 0 0 0 0 0 0 -0.0072 -4.8956 4.2439 H 0 0 0 0 0 0 1.6796 -3.0932 4.3579 H 0 0 0 0 0 0 5.3698 -1.3255 4.1138 H 0 0 0 0 0 0 5.1505 -0.6690 2.4885 H 0 0 0 0 0 0 4.2547 0.0200 3.8535 H 0 0 0 0 0 0 -4.5852 0.3718 2.6392 H 0 0 0 0 0 0 -5.4436 1.8686 2.6678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02495809 > -182.63 > 8.93986e-05 > 1 $$$$ ZINC02612839 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -6.0748 -0.4590 2.5774 C 0 0 0 0 0 0 -4.9737 0.4891 2.0875 C 0 0 0 0 0 0 -5.4362 1.2606 0.9238 N 0 0 0 0 0 0 -5.2610 0.6569 -0.4090 C 0 0 0 0 0 0 -3.8809 0.9652 -1.0052 C 0 0 0 0 0 0 -6.0704 2.8689 1.1168 S 0 0 0 0 0 0 -6.6210 2.9537 2.4772 O 0 0 0 0 0 0 -6.9254 3.1326 -0.0499 O 0 0 0 0 0 0 -4.6395 3.9733 1.0397 C 0 0 0 0 0 0 -3.3463 3.4391 1.2154 C 0 0 0 0 0 0 -2.2284 4.2884 1.1298 C 0 0 0 0 0 0 -2.3708 5.6655 0.8742 C 0 0 0 0 0 0 -3.6639 6.2007 0.7190 C 0 0 0 0 0 0 -4.8026 5.3662 0.8036 C 0 0 0 0 0 0 -6.1783 5.9915 0.6411 C 0 0 0 0 0 0 -0.8838 3.7121 1.2818 C 0 0 0 0 0 0 0.0835 4.1153 2.3357 C 0 0 0 0 0 0 -0.2552 5.0614 3.3321 C 0 0 0 0 0 0 0.6778 5.4219 4.3232 C 0 0 0 0 0 0 1.9565 4.8357 4.3335 C 0 0 0 0 0 0 2.3007 3.8834 3.3557 C 0 0 0 0 0 0 1.3697 3.5161 2.3560 C 0 0 0 0 0 0 1.6974 2.4889 1.3143 C 0 0 0 0 0 0 2.8764 1.9529 1.2847 N 0 0 0 0 0 0 3.1266 1.0000 0.2970 C 0 0 0 0 0 0 2.9550 -0.3710 0.5785 C 0 0 0 0 0 0 3.2009 -1.3358 -0.4166 C 0 0 0 0 0 0 3.6330 -0.9379 -1.6999 C 0 0 0 0 0 0 3.8096 0.4339 -1.9804 C 0 0 0 0 0 0 3.5635 1.3975 -0.9843 C 0 0 0 0 0 0 3.9198 -1.9842 -2.7722 C 0 0 0 0 0 0 5.3732 -2.4806 -2.7608 C 0 0 0 0 0 0 5.7441 -3.3275 -3.5631 O 0 0 0 0 0 0 6.2195 -1.9768 -1.8679 N 0 0 0 0 0 0 0.6398 2.1936 0.4494 N 0 0 0 0 0 0 0.8304 1.4913 -0.2533 H 0 0 0 0 0 0 -0.5700 2.7857 0.4310 N 0 0 0 0 0 0 -6.3561 -1.1792 1.8093 H 0 0 0 0 0 0 -5.7453 -1.0181 3.4531 H 0 0 0 0 0 0 -6.9706 0.0966 2.8583 H 0 0 0 0 0 0 -4.0736 -0.0707 1.8317 H 0 0 0 0 0 0 -4.6999 1.1744 2.8912 H 0 0 0 0 0 0 -5.4026 -0.4219 -0.3393 H 0 0 0 0 0 0 -6.0441 1.0170 -1.0776 H 0 0 0 0 0 0 -3.7549 2.0327 -1.1850 H 0 0 0 0 0 0 -3.0735 0.6315 -0.3532 H 0 0 0 0 0 0 -3.7578 0.4613 -1.9640 H 0 0 0 0 0 0 -3.2042 2.3879 1.4036 H 0 0 0 0 0 0 -1.5035 6.3064 0.7954 H 0 0 0 0 0 0 -3.7777 7.2586 0.5290 H 0 0 0 0 0 0 -6.6002 5.7360 -0.3315 H 0 0 0 0 0 0 -6.8618 5.6406 1.4154 H 0 0 0 0 0 0 -6.1338 7.0784 0.7118 H 0 0 0 0 0 0 -1.2341 5.5168 3.3534 H 0 0 0 0 0 0 0.4106 6.1465 5.0792 H 0 0 0 0 0 0 2.6728 5.1102 5.0948 H 0 0 0 0 0 0 3.2828 3.4327 3.3789 H 0 0 0 0 0 0 2.6319 -0.6841 1.5614 H 0 0 0 0 0 0 3.0654 -2.3834 -0.1867 H 0 0 0 0 0 0 4.1441 0.7526 -2.9577 H 0 0 0 0 0 0 3.7094 2.4458 -1.2045 H 0 0 0 0 0 0 3.2573 -2.8402 -2.6393 H 0 0 0 0 0 0 3.6989 -1.5731 -3.7579 H 0 0 0 0 0 0 5.8851 -1.2796 -1.2176 H 0 0 0 0 0 0 7.1716 -2.3038 -1.8627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 37 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC02612839 > 11.1852 > 7.84967e-05 > 1 $$$$ ZINC02616762 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.4409 2.5943 0.0203 C 0 0 0 0 0 0 2.3281 1.6657 -0.0820 N 0 0 0 0 0 0 2.6294 0.3185 -0.3556 C 0 0 0 0 0 0 3.8050 -0.0167 -0.5255 O 0 0 0 0 0 0 1.4799 -0.6037 -0.4412 C 0 0 0 0 0 0 0.2041 -0.1018 -0.2924 C 0 0 0 0 0 0 -0.0406 1.2608 -0.0846 N 0 0 0 0 0 0 1.0293 2.1773 0.0416 C 0 0 0 0 0 0 0.8323 3.3823 0.2196 O 0 0 0 0 0 0 -1.3617 1.8407 0.1156 C 0 0 0 0 0 0 -1.6983 2.1952 1.5585 C 0 0 0 0 0 0 -1.4917 1.2551 2.5913 C 0 0 0 0 0 0 -1.8089 1.5840 3.9235 C 0 0 0 0 0 0 -2.3352 2.8538 4.2292 C 0 0 0 0 0 0 -2.5445 3.7939 3.2020 C 0 0 0 0 0 0 -2.2284 3.4649 1.8695 C 0 0 0 0 0 0 -0.9181 -0.9281 -0.3024 N 0 0 0 0 0 0 1.7069 -2.0815 -0.6477 C 0 0 0 0 0 0 0.8352 -2.8468 -1.0826 O 0 0 0 0 0 0 3.0634 -2.7031 -0.2775 C 0 0 0 0 0 0 2.9453 -4.1144 -0.1728 O 0 0 0 0 0 0 4.0083 -4.8347 0.2001 C 0 0 0 0 0 0 5.0983 -4.3357 0.4822 O 0 0 0 0 0 0 3.7299 -6.2994 0.2452 C 0 0 0 0 0 0 2.4665 -6.8328 -0.1031 C 0 0 0 0 0 0 2.2368 -8.2216 -0.0510 C 0 0 0 0 0 0 3.2611 -9.1083 0.3432 C 0 0 0 0 0 0 4.5235 -8.5759 0.6995 C 0 0 0 0 0 0 4.7524 -7.1870 0.6469 C 0 0 0 0 0 0 2.9381 -10.4944 0.3800 N 0 0 0 0 0 0 3.7565 -11.5488 0.5015 C 0 0 0 0 0 0 4.9737 -11.5227 0.5857 O 0 0 0 0 0 0 3.1184 -12.7057 0.5157 N 0 0 0 0 0 0 4.2733 2.1010 0.5249 H 0 0 0 0 0 0 3.7054 2.8855 -0.9969 H 0 0 0 0 0 0 3.1588 3.4608 0.6198 H 0 0 0 0 0 0 -1.4131 2.7206 -0.5297 H 0 0 0 0 0 0 -2.1108 1.1645 -0.2882 H 0 0 0 0 0 0 -1.0901 0.2782 2.3649 H 0 0 0 0 0 0 -1.6478 0.8626 4.7113 H 0 0 0 0 0 0 -2.5764 3.1076 5.2513 H 0 0 0 0 0 0 -2.9442 4.7699 3.4361 H 0 0 0 0 0 0 -2.3842 4.1957 1.0890 H 0 0 0 0 0 0 -1.8658 -0.5825 -0.2749 H 0 0 0 0 0 0 -0.8117 -1.8969 -0.6018 H 0 0 0 0 0 0 3.7982 -2.4607 -1.0462 H 0 0 0 0 0 0 3.4094 -2.2912 0.6717 H 0 0 0 0 0 0 1.6599 -6.1847 -0.4160 H 0 0 0 0 0 0 1.2619 -8.5975 -0.3244 H 0 0 0 0 0 0 5.3361 -9.2097 1.0221 H 0 0 0 0 0 0 5.7263 -6.8053 0.9206 H 0 0 0 0 0 0 1.9617 -10.6958 0.2668 H 0 0 0 0 0 0 2.1212 -12.7944 0.4565 H 0 0 0 0 0 0 3.7130 -13.5150 0.6018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02616762 > -9.73335 > 5.17611e-05 > 1 $$$$ ZINC02618782 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0647 1.2059 -2.4495 C 0 0 0 0 0 0 -0.5892 1.1462 -1.1443 C 0 0 0 0 0 0 -0.5710 2.2899 -0.3231 C 0 0 0 0 0 0 -0.0310 3.5007 -0.8037 C 0 0 0 0 0 0 0.5046 3.5564 -2.1178 C 0 0 0 0 0 0 0.4819 2.4087 -2.9356 C 0 0 0 0 0 0 1.1006 4.8560 -2.6460 C 0 0 0 0 0 0 1.4181 5.8414 -1.5060 C 0 0 2 0 0 0 2.1754 5.3658 -0.8791 H 0 0 0 0 0 0 0.1996 5.9716 -0.6714 N 0 0 0 0 0 0 -0.0126 4.7341 0.1011 C 0 0 0 0 0 0 -0.8872 6.7247 -0.9833 C 0 0 0 0 0 0 -1.0820 7.2011 -2.1045 O 0 0 0 0 0 0 -1.8529 7.0471 0.0955 C 0 0 0 0 0 0 -3.1619 7.4397 0.0175 C 0 0 0 0 0 0 -3.6087 7.6495 1.3522 C 0 0 0 0 0 0 -2.5351 7.3842 2.1531 C 0 0 0 0 0 0 -1.4566 7.0242 1.4044 O 0 0 0 0 0 0 2.1219 7.1164 -2.0242 C 0 0 0 0 0 0 3.3390 7.2160 -1.8962 O 0 0 0 0 0 0 1.4061 8.0856 -2.6003 N 0 0 0 0 0 0 1.9545 9.3300 -3.1182 C 0 0 0 0 0 0 0.8324 10.2369 -3.6421 C 0 0 0 0 0 0 1.3656 11.5484 -4.1865 C 0 0 0 0 0 0 1.5094 12.6627 -3.3309 C 0 0 0 0 0 0 2.0089 13.8807 -3.8344 C 0 0 0 0 0 0 2.3673 13.9777 -5.1927 C 0 0 0 0 0 0 2.2245 12.8725 -6.0527 C 0 0 0 0 0 0 1.7250 11.6552 -5.5480 C 0 0 0 0 0 0 2.9799 15.5258 -5.8518 S 0 0 0 0 0 0 2.7146 16.5922 -4.8774 O 0 0 0 0 0 0 4.3187 15.3231 -6.4189 O 0 0 0 0 0 0 1.9364 15.8185 -7.1607 N 0 0 0 0 0 0 -0.0795 0.3272 -3.0780 H 0 0 0 0 0 0 -1.0054 0.2211 -0.7725 H 0 0 0 0 0 0 -0.9745 2.2323 0.6776 H 0 0 0 0 0 0 0.8849 2.4459 -3.9376 H 0 0 0 0 0 0 2.0115 4.6304 -3.2030 H 0 0 0 0 0 0 0.4009 5.2952 -3.3585 H 0 0 0 0 0 0 -0.9358 4.7275 0.6806 H 0 0 0 0 0 0 0.7917 4.6246 0.8297 H 0 0 0 0 0 0 -3.7225 7.5591 -0.8988 H 0 0 0 0 0 0 -4.5888 7.9619 1.6836 H 0 0 0 0 0 0 -2.3714 7.4064 3.2216 H 0 0 0 0 0 0 0.4004 7.9338 -2.6638 H 0 0 0 0 0 0 2.5117 9.8369 -2.3281 H 0 0 0 0 0 0 2.6660 9.1064 -3.9151 H 0 0 0 0 0 0 0.2729 9.7269 -4.4278 H 0 0 0 0 0 0 0.1168 10.4472 -2.8457 H 0 0 0 0 0 0 1.2402 12.5881 -2.2867 H 0 0 0 0 0 0 2.1220 14.7387 -3.1873 H 0 0 0 0 0 0 2.5044 12.9701 -7.0918 H 0 0 0 0 0 0 1.6222 10.8062 -6.2090 H 0 0 0 0 0 0 1.0397 16.1292 -6.7944 H 0 0 0 0 0 0 2.3566 16.5415 -7.7403 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02618782 > 8_S_10_19_7_9 > -7.4359 > 0.000109507 > 1 > 8_S_10_19_7_9 $$$$ ZINC02618783 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.9106 -1.2954 2.9983 C 0 0 0 0 0 0 -1.9406 -0.0360 3.6268 C 0 0 0 0 0 0 -1.4949 1.1081 2.9373 C 0 0 0 0 0 0 -1.0137 0.9984 1.6164 C 0 0 0 0 0 0 -0.9918 -0.2717 0.9816 C 0 0 0 0 0 0 -1.4376 -1.4134 1.6775 C 0 0 0 0 0 0 -0.4839 -0.4023 -0.4495 C 0 0 0 0 0 0 -0.4489 0.9595 -1.1676 C 0 0 1 0 0 0 -1.4794 1.3177 -1.2153 H 0 0 0 0 0 0 0.2863 1.9081 -0.2968 N 0 0 0 0 0 0 -0.5374 2.2503 0.8771 C 0 0 0 0 0 0 1.6373 1.9667 -0.1692 C 0 0 0 0 0 0 2.3943 1.0904 -0.5936 O 0 0 0 0 0 0 2.2356 3.1754 0.4487 C 0 0 0 0 0 0 3.4616 3.3515 1.0314 C 0 0 0 0 0 0 3.5361 4.7159 1.4287 C 0 0 0 0 0 0 2.3540 5.2828 1.0467 C 0 0 0 0 0 0 1.5547 4.3616 0.4420 O 0 0 0 0 0 0 -0.0475 0.8152 -2.6538 C 0 0 0 0 0 0 -0.9346 0.7781 -3.5027 O 0 0 0 0 0 0 1.2416 0.7294 -2.9989 N 0 0 0 0 0 0 1.7450 0.6068 -4.3614 C 0 0 0 0 0 0 1.6117 -0.8311 -4.8892 C 0 0 0 0 0 0 2.1595 -0.9716 -6.2965 C 0 0 0 0 0 0 1.3447 -0.6479 -7.4032 C 0 0 0 0 0 0 1.8512 -0.7700 -8.7126 C 0 0 0 0 0 0 3.1730 -1.2121 -8.9098 C 0 0 0 0 0 0 3.9910 -1.5413 -7.8118 C 0 0 0 0 0 0 3.4833 -1.4180 -6.5027 C 0 0 0 0 0 0 3.7999 -1.3865 -10.5781 S 0 0 0 0 0 0 3.7899 -0.0789 -11.2454 O 0 0 0 0 0 0 5.0104 -2.2174 -10.5426 O 0 0 0 0 0 0 2.6066 -2.3298 -11.3361 N 0 0 0 0 0 0 -2.2528 -2.1720 3.5290 H 0 0 0 0 0 0 -2.3067 0.0524 4.6395 H 0 0 0 0 0 0 -1.5238 2.0699 3.4288 H 0 0 0 0 0 0 -1.4198 -2.3831 1.2011 H 0 0 0 0 0 0 -1.1305 -1.0911 -0.9958 H 0 0 0 0 0 0 0.5072 -0.8574 -0.4273 H 0 0 0 0 0 0 -0.0303 2.8846 1.6042 H 0 0 0 0 0 0 -1.4086 2.8190 0.5497 H 0 0 0 0 0 0 4.2103 2.5813 1.1514 H 0 0 0 0 0 0 4.3539 5.2202 1.9237 H 0 0 0 0 0 0 1.9412 6.2794 1.1188 H 0 0 0 0 0 0 1.9202 0.7543 -2.2384 H 0 0 0 0 0 0 1.2146 1.3020 -5.0153 H 0 0 0 0 0 0 2.7921 0.9107 -4.3687 H 0 0 0 0 0 0 2.1318 -1.5250 -4.2276 H 0 0 0 0 0 0 0.5642 -1.1372 -4.8900 H 0 0 0 0 0 0 0.3311 -0.3031 -7.2507 H 0 0 0 0 0 0 1.2396 -0.5251 -9.5690 H 0 0 0 0 0 0 5.0020 -1.8833 -7.9803 H 0 0 0 0 0 0 4.1141 -1.6664 -5.6609 H 0 0 0 0 0 0 2.6981 -3.2890 -11.0100 H 0 0 0 0 0 0 2.7558 -2.2766 -12.3411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02618783 > 8_R_10_19_7_9 > -8.27615 > 0.000165759 > 1 > 8_R_10_19_7_9 $$$$ ZINC02618849 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.9384 2.5020 -4.0705 C 0 0 0 0 0 0 -3.1134 1.4007 -3.0126 C 0 0 0 0 0 0 -2.6801 1.8258 -1.5912 C 0 0 1 0 0 0 -3.1977 2.7525 -1.3592 H 0 0 0 0 0 0 -3.0192 0.7879 -0.5376 C 0 0 0 0 0 0 -2.4091 -0.3974 -0.4972 N 0 0 0 0 0 0 -2.9300 -1.0520 0.5863 N 0 0 0 0 0 0 -3.8326 -0.2240 1.1083 C 0 0 0 0 0 0 -3.9348 0.9547 0.4528 N 0 0 0 0 0 0 -4.7847 2.0926 0.8136 C 0 0 0 0 0 0 -5.4973 2.7569 -0.3538 C 0 0 0 0 0 0 -5.5384 4.1656 -0.4366 C 0 0 0 0 0 0 -6.2070 4.7938 -1.5051 C 0 0 0 0 0 0 -6.8368 4.0186 -2.4965 C 0 0 0 0 0 0 -6.7990 2.6147 -2.4187 C 0 0 0 0 0 0 -6.1389 1.9858 -1.3466 C 0 0 0 0 0 0 -4.7694 -0.6211 2.5472 S 0 0 0 0 0 0 -5.7974 -1.9225 1.8021 C 0 0 0 0 0 0 -6.6576 -1.3553 0.6781 C 0 0 0 0 0 0 -6.2892 -1.4843 -0.4871 O 0 0 0 0 0 0 -7.7373 -0.6488 1.0534 N 0 0 0 0 0 0 -8.5712 0.1332 0.2149 C 0 0 0 0 0 0 -9.0473 1.3646 0.7165 C 0 0 0 0 0 0 -9.8139 2.2145 -0.1055 C 0 0 0 0 0 0 -10.1186 1.8230 -1.4224 C 0 0 0 0 0 0 -9.7019 0.5711 -1.9126 C 0 0 0 0 0 0 -8.9292 -0.2753 -1.0932 C 0 0 0 0 0 0 -11.0328 2.9411 -2.4792 S 0 0 0 0 0 0 -10.2735 4.1889 -2.6296 O 0 0 0 0 0 0 -11.5099 2.1921 -3.6481 O 0 0 0 0 0 0 -12.4080 3.3061 -1.5510 N 0 0 0 0 0 0 -0.8224 2.6758 -0.1355 C 0 0 0 0 0 0 -0.2368 1.1582 -1.9890 C 0 0 0 0 0 0 -1.8941 2.7764 -4.2178 H 0 0 0 0 0 0 -3.3209 2.1650 -5.0356 H 0 0 0 0 0 0 -3.4966 3.4016 -3.8047 H 0 0 0 0 0 0 -2.6158 0.4826 -3.3258 H 0 0 0 0 0 0 -4.1700 1.1335 -2.9878 H 0 0 0 0 0 0 -5.5588 1.7703 1.5098 H 0 0 0 0 0 0 -4.1716 2.8169 1.3505 H 0 0 0 0 0 0 -5.0807 4.7786 0.3270 H 0 0 0 0 0 0 -6.2584 5.8727 -1.5582 H 0 0 0 0 0 0 -7.3722 4.5004 -3.3040 H 0 0 0 0 0 0 -7.2987 2.0213 -3.1720 H 0 0 0 0 0 0 -6.1398 0.9066 -1.2957 H 0 0 0 0 0 0 -5.1558 -2.7123 1.4080 H 0 0 0 0 0 0 -6.4284 -2.3769 2.5660 H 0 0 0 0 0 0 -7.8750 -0.5464 2.0478 H 0 0 0 0 0 0 -8.7988 1.6885 1.7168 H 0 0 0 0 0 0 -10.1528 3.1766 0.2512 H 0 0 0 0 0 0 -9.9560 0.2766 -2.9208 H 0 0 0 0 0 0 -8.5987 -1.2257 -1.4889 H 0 0 0 0 0 0 -13.0420 2.5104 -1.5822 H 0 0 0 0 0 0 -12.8552 4.1256 -1.9571 H 0 0 0 0 0 0 0.1785 3.1090 -0.1722 H 0 0 0 0 0 0 -1.5032 3.4592 0.2015 H 0 0 0 0 0 0 -0.8098 1.8874 0.6198 H 0 0 0 0 0 0 -0.1386 0.2805 -1.3505 H 0 0 0 0 0 0 -0.4713 0.8211 -2.9979 H 0 0 0 0 0 0 0.7543 1.6107 -2.0433 H 0 0 0 0 0 0 -1.2174 2.1534 -1.4692 N 0 3 0 0 0 0 -1.1183 2.9373 -2.0983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 61 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 61 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02618849 > 3_S_61_5_2_4 > -15.7638 > 8.84949e-05 > 1 > 3_S_61_5_2_4 $$$$ ZINC02618850 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -0.4048 1.2804 1.3022 C 0 0 0 0 0 0 -1.5719 0.9560 2.2484 C 0 0 0 0 0 0 -2.3918 -0.2844 1.8264 C 0 0 2 0 0 0 -2.6743 -0.1542 0.7862 H 0 0 0 0 0 0 -3.6448 -0.4701 2.6616 C 0 0 0 0 0 0 -3.5820 -0.8595 3.9358 N 0 0 0 0 0 0 -4.8768 -0.9574 4.3644 N 0 0 0 0 0 0 -5.6279 -0.5940 3.3271 C 0 0 0 0 0 0 -4.9168 -0.2800 2.2192 N 0 0 0 0 0 0 -5.4599 0.0901 0.9074 C 0 0 0 0 0 0 -4.6999 1.1845 0.1734 C 0 0 0 0 0 0 -4.2907 0.9836 -1.1632 C 0 0 0 0 0 0 -3.5845 1.9919 -1.8482 C 0 0 0 0 0 0 -3.2897 3.2086 -1.2044 C 0 0 0 0 0 0 -3.7070 3.4186 0.1225 C 0 0 0 0 0 0 -4.4142 2.4119 0.8072 C 0 0 0 0 0 0 -7.3883 -0.5643 3.3974 S 0 0 0 0 0 0 -7.5463 0.8524 4.5269 C 0 0 0 0 0 0 -6.9669 2.1099 3.8889 C 0 0 0 0 0 0 -5.7962 2.4129 4.1108 O 0 0 0 0 0 0 -7.7642 2.7603 3.0251 N 0 0 0 0 0 0 -7.3806 3.7908 2.1308 C 0 0 0 0 0 0 -7.9586 3.7945 0.8426 C 0 0 0 0 0 0 -7.5459 4.7404 -0.1168 C 0 0 0 0 0 0 -6.5662 5.6944 0.2211 C 0 0 0 0 0 0 -6.0259 5.7347 1.5193 C 0 0 0 0 0 0 -6.4396 4.7904 2.4787 C 0 0 0 0 0 0 -5.9301 6.8241 -1.0146 S 0 0 0 0 0 0 -6.7887 8.0115 -1.0841 O 0 0 0 0 0 0 -4.4797 6.9349 -0.8102 O 0 0 0 0 0 0 -6.1266 5.9819 -2.4788 N 0 0 0 0 0 0 -0.8168 -1.8771 3.0770 C 0 0 0 0 0 0 -2.3779 -2.7562 1.3806 C 0 0 0 0 0 0 -0.7541 1.4425 0.2809 H 0 0 0 0 0 0 0.0941 2.1989 1.6166 H 0 0 0 0 0 0 0.3500 0.4945 1.2865 H 0 0 0 0 0 0 -2.2342 1.8215 2.2618 H 0 0 0 0 0 0 -1.2245 0.8751 3.2787 H 0 0 0 0 0 0 -6.4832 0.4477 1.0234 H 0 0 0 0 0 0 -5.5190 -0.8123 0.2981 H 0 0 0 0 0 0 -4.5251 0.0635 -1.6802 H 0 0 0 0 0 0 -3.2780 1.8396 -2.8741 H 0 0 0 0 0 0 -2.7534 3.9882 -1.7286 H 0 0 0 0 0 0 -3.4920 4.3597 0.6113 H 0 0 0 0 0 0 -4.7310 2.5929 1.8240 H 0 0 0 0 0 0 -8.5947 1.0051 4.7835 H 0 0 0 0 0 0 -7.0183 0.6385 5.4576 H 0 0 0 0 0 0 -8.6799 2.3609 2.8828 H 0 0 0 0 0 0 -8.6941 3.0536 0.5639 H 0 0 0 0 0 0 -7.9645 4.7285 -1.1125 H 0 0 0 0 0 0 -5.2811 6.4789 1.7628 H 0 0 0 0 0 0 -6.0049 4.8274 3.4678 H 0 0 0 0 0 0 -5.3668 5.3125 -2.5712 H 0 0 0 0 0 0 -6.1047 6.6628 -3.2358 H 0 0 0 0 0 0 -1.4303 -2.1530 3.9342 H 0 0 0 0 0 0 -0.1575 -2.7250 2.8860 H 0 0 0 0 0 0 -0.1690 -1.0530 3.3735 H 0 0 0 0 0 0 -2.9020 -2.5432 0.4476 H 0 0 0 0 0 0 -1.7080 -3.5968 1.1924 H 0 0 0 0 0 0 -3.1140 -3.0849 2.1172 H 0 0 0 0 0 0 -1.6141 -1.5725 1.8544 N 0 3 0 0 0 0 -0.9107 -1.4156 1.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 61 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 61 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02618850 > 3_R_61_5_2_4 > -13.9897 > 6.8464e-05 > 1 > 3_R_61_5_2_4 $$$$ ZINC02622073 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.4918 2.2246 -0.8891 C 0 0 0 0 0 0 -1.3559 0.9650 -0.4323 C 0 0 0 0 0 0 -2.5096 0.0543 -0.3073 C 0 0 0 0 0 0 -2.3889 -1.3105 -0.6504 C 0 0 0 0 0 0 -3.4901 -2.1822 -0.5430 C 0 0 0 0 0 0 -4.7433 -1.7016 -0.0906 C 0 0 0 0 0 0 -4.8635 -0.3392 0.2441 C 0 0 0 0 0 0 -3.7623 0.5313 0.1347 C 0 0 0 0 0 0 -5.8712 -2.4801 0.0459 O 0 0 0 0 0 0 -5.7764 -3.8650 -0.2900 C 0 0 0 0 0 0 -7.1338 -4.5346 -0.0650 C 0 0 0 0 0 0 -7.2986 -5.7271 -0.2901 O 0 0 0 0 0 0 -8.1257 -3.7742 0.3833 N 0 0 0 0 0 0 -0.1547 0.4307 0.0062 N 0 0 0 0 0 0 1.0371 1.1476 0.0285 N 0 0 0 0 0 0 2.1170 0.6586 0.6502 C 0 0 0 0 0 0 2.1149 -0.4501 1.1907 O 0 0 0 0 0 0 3.3647 1.5051 0.5794 C 0 0 0 0 0 0 3.2383 2.9148 0.6459 C 0 0 0 0 0 0 4.3689 3.7490 0.5834 C 0 0 0 0 0 0 5.6470 3.1824 0.4556 C 0 0 0 0 0 0 5.7935 1.7853 0.4079 C 0 0 0 0 0 0 4.6693 0.9310 0.4880 C 0 0 0 0 0 0 4.8489 -0.4068 0.4576 N 0 0 0 0 0 0 6.1221 -1.3397 1.1446 S 0 0 0 0 0 0 5.5892 -2.7064 1.2330 O 0 0 0 0 0 0 7.3375 -1.0300 0.3774 O 0 0 0 0 0 0 6.3289 -0.7415 2.8091 C 0 0 0 0 0 0 5.5435 -1.0583 3.8856 C 0 0 0 0 0 0 5.9581 -0.4048 5.0854 C 0 0 0 0 0 0 7.0534 0.4009 4.9009 C 0 0 0 0 0 0 7.5995 0.3718 3.2421 S 0 0 0 0 0 0 -2.4549 2.5970 -1.2076 H 0 0 0 0 0 0 -0.6630 2.9107 -0.9629 H 0 0 0 0 0 0 -1.4483 -1.6979 -1.0143 H 0 0 0 0 0 0 -3.3447 -3.2153 -0.8193 H 0 0 0 0 0 0 -5.8121 0.0437 0.5901 H 0 0 0 0 0 0 -3.8833 1.5696 0.4058 H 0 0 0 0 0 0 -5.4953 -3.9919 -1.3366 H 0 0 0 0 0 0 -5.0341 -4.3656 0.3335 H 0 0 0 0 0 0 -7.9274 -2.7986 0.5495 H 0 0 0 0 0 0 -9.0304 -4.1848 0.5415 H 0 0 0 0 0 0 -0.1295 -0.4709 0.4740 H 0 0 0 0 0 0 1.0447 2.0179 -0.4797 H 0 0 0 0 0 0 2.2673 3.3751 0.7576 H 0 0 0 0 0 0 4.2572 4.8231 0.6333 H 0 0 0 0 0 0 6.5200 3.8165 0.3993 H 0 0 0 0 0 0 6.7901 1.3811 0.3068 H 0 0 0 0 0 0 3.9836 -0.9282 0.5281 H 0 0 0 0 0 0 4.6988 -1.7306 3.8403 H 0 0 0 0 0 0 5.4453 -0.5487 6.0260 H 0 0 0 0 0 0 7.5747 1.0054 5.6298 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC02622073 > -18.4497 > 7.00756e-05 > 1 $$$$ ZINC02623435 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1998 -4.9924 -0.9179 C 0 0 0 0 0 0 0.9603 -3.8799 -0.4698 O 0 0 0 0 0 0 0.4320 -2.6196 -0.6389 C 0 0 0 0 0 0 1.2062 -1.5374 -0.1788 C 0 0 0 0 0 0 0.7486 -0.2132 -0.3117 C 0 0 0 0 0 0 -0.4977 0.0516 -0.9180 C 0 0 0 0 0 0 -1.2840 -1.0282 -1.3689 C 0 0 0 0 0 0 -0.8247 -2.3529 -1.2354 C 0 0 0 0 0 0 -0.9634 1.3040 -1.0696 N 0 0 0 0 0 0 -0.1000 2.7838 -1.2217 S 0 0 0 0 0 0 -1.0725 3.7241 -1.7941 O 0 0 0 0 0 0 0.5513 3.0233 0.0735 O 0 0 0 0 0 0 1.1289 2.3972 -2.4631 C 0 0 0 0 0 0 2.4906 2.2639 -2.1034 C 0 0 0 0 0 0 3.4455 1.9300 -3.0892 C 0 0 0 0 0 0 2.9943 1.7401 -4.4065 C 0 0 0 0 0 0 1.6371 1.8709 -4.7855 C 0 0 0 0 0 0 0.6973 2.2062 -3.7929 C 0 0 0 0 0 0 1.5106 1.6256 -6.1366 N 0 0 0 0 0 0 2.7676 1.3567 -6.5112 C 0 0 0 0 0 0 3.7227 1.4116 -5.5311 O 0 0 0 0 0 0 3.2877 0.9669 -8.1470 S 0 0 0 0 0 0 4.9408 0.2908 -7.7816 C 0 0 0 0 0 0 5.6522 -0.3409 -8.9754 C 0 0 0 0 0 0 6.4945 -1.2063 -8.7507 O 0 0 0 0 0 0 5.2990 0.1231 -10.1887 N 0 0 0 0 0 0 5.7716 -0.2378 -11.3910 C 0 0 0 0 0 0 6.6490 -1.0687 -11.6099 O 0 0 0 0 0 0 5.1658 0.4328 -12.3805 N 0 0 0 0 0 0 5.5003 0.2574 -13.7857 C 0 0 0 0 0 0 4.5467 1.0479 -14.6549 C 0 0 0 0 0 0 4.9176 2.0551 -15.4590 C 0 0 0 0 0 0 -0.7559 -5.0582 -0.3961 H 0 0 0 0 0 0 0.0233 -4.9477 -1.9934 H 0 0 0 0 0 0 0.7505 -5.9103 -0.7127 H 0 0 0 0 0 0 2.1621 -1.7279 0.2866 H 0 0 0 0 0 0 1.3645 0.5880 0.0683 H 0 0 0 0 0 0 -2.2453 -0.8540 -1.8296 H 0 0 0 0 0 0 -1.4566 -3.1481 -1.5993 H 0 0 0 0 0 0 -1.9266 1.3984 -1.3425 H 0 0 0 0 0 0 2.7839 2.4194 -1.0726 H 0 0 0 0 0 0 4.4920 1.8202 -2.8446 H 0 0 0 0 0 0 -0.3477 2.3222 -4.0370 H 0 0 0 0 0 0 5.5774 1.0791 -7.3794 H 0 0 0 0 0 0 4.8456 -0.4706 -7.0061 H 0 0 0 0 0 0 4.5788 0.8212 -10.1706 H 0 0 0 0 0 0 4.4592 1.1168 -12.1698 H 0 0 0 0 0 0 6.5309 0.5738 -13.9589 H 0 0 0 0 0 0 5.4386 -0.7984 -14.0575 H 0 0 0 0 0 0 3.5054 0.7596 -14.6150 H 0 0 0 0 0 0 5.9497 2.3680 -15.5278 H 0 0 0 0 0 0 4.1931 2.5823 -16.0626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02623435 > -74.7748 > 4.46112e-05 > 1 $$$$ ZINC02637101 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.4074 7.6166 -4.2375 C 0 0 0 0 0 0 -1.0812 6.2590 -4.1828 C 0 0 0 0 0 0 -1.1919 5.4307 -3.1405 C 0 0 0 0 0 0 -1.9198 4.2457 -3.5840 C 0 0 0 0 0 0 -2.1739 3.2188 -2.9585 O 0 0 0 0 0 0 -2.2196 4.4769 -4.8827 N 0 0 0 0 0 0 -1.7086 5.7184 -5.2746 N 0 0 0 0 0 0 -2.6307 6.4757 -6.1186 C 0 0 0 0 0 0 -2.7715 3.5431 -5.8070 C 0 0 0 0 0 0 -3.9149 2.7843 -5.4687 C 0 0 0 0 0 0 -4.4725 1.8861 -6.3984 C 0 0 0 0 0 0 -3.8907 1.7352 -7.6713 C 0 0 0 0 0 0 -2.7516 2.4875 -8.0162 C 0 0 0 0 0 0 -2.1960 3.3909 -7.0889 C 0 0 0 0 0 0 -0.6802 5.7112 -1.8629 N 0 0 0 0 0 0 -1.2614 5.0160 -0.4043 S 0 0 0 0 0 0 -2.7289 4.9884 -0.4876 O 0 0 0 0 0 0 -0.5943 5.7582 0.6742 O 0 0 0 0 0 0 -0.6120 3.3457 -0.4146 C 0 0 0 0 0 0 0.7599 3.1399 -0.6588 C 0 0 0 0 0 0 1.2667 1.8268 -0.7316 C 0 0 0 0 0 0 0.3940 0.7289 -0.5853 C 0 0 0 0 0 0 -0.9844 0.9404 -0.3517 C 0 0 0 0 0 0 -1.4804 2.2542 -0.2306 C 0 0 0 0 0 0 -1.9310 -0.2169 -0.2613 C 0 0 0 0 0 0 -2.3848 -0.5205 0.8412 O 0 0 0 0 0 0 -2.2198 -0.8913 -1.4048 N 0 0 0 0 0 0 -1.8176 -0.4696 -2.7621 C 0 0 0 0 0 0 -3.0442 -0.2863 -3.6742 C 0 0 0 0 0 0 -3.9192 -1.5510 -3.7095 C 0 0 0 0 0 0 -4.2965 -1.9492 -2.2723 C 0 0 0 0 0 0 -3.0472 -2.1098 -1.3870 C 0 0 0 0 0 0 -5.1723 -1.3331 -4.5657 C 0 0 0 0 0 0 -5.9893 -0.4636 -4.2910 O 0 0 0 0 0 0 -5.3487 -2.1180 -5.6203 N 0 0 0 0 0 0 0.6075 7.5483 -3.8450 H 0 0 0 0 0 0 -0.3419 7.9921 -5.2587 H 0 0 0 0 0 0 -0.9616 8.3391 -3.6378 H 0 0 0 0 0 0 -2.4899 7.5502 -6.0024 H 0 0 0 0 0 0 -2.4717 6.2330 -7.1693 H 0 0 0 0 0 0 -3.6706 6.2551 -5.8716 H 0 0 0 0 0 0 -4.3723 2.8855 -4.4939 H 0 0 0 0 0 0 -5.3481 1.3131 -6.1277 H 0 0 0 0 0 0 -4.3204 1.0437 -8.3817 H 0 0 0 0 0 0 -2.3040 2.3731 -8.9928 H 0 0 0 0 0 0 -1.3205 3.9624 -7.3610 H 0 0 0 0 0 0 -0.3489 6.6623 -1.7343 H 0 0 0 0 0 0 1.4093 3.9923 -0.7923 H 0 0 0 0 0 0 2.3188 1.6625 -0.9149 H 0 0 0 0 0 0 0.7789 -0.2783 -0.6631 H 0 0 0 0 0 0 -2.5340 2.4321 -0.0662 H 0 0 0 0 0 0 -1.2515 0.4611 -2.7846 H 0 0 0 0 0 0 -1.1549 -1.2299 -3.1761 H 0 0 0 0 0 0 -2.7190 -0.0243 -4.6819 H 0 0 0 0 0 0 -3.6297 0.5639 -3.3173 H 0 0 0 0 0 0 -3.3320 -2.3598 -4.1461 H 0 0 0 0 0 0 -4.8682 -2.8781 -2.2774 H 0 0 0 0 0 0 -4.9513 -1.1919 -1.8359 H 0 0 0 0 0 0 -2.4399 -2.9407 -1.7471 H 0 0 0 0 0 0 -3.3600 -2.3901 -0.3795 H 0 0 0 0 0 0 -4.6811 -2.8355 -5.8476 H 0 0 0 0 0 0 -6.1818 -1.9772 -6.1690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 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 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02637101 > 6.12172 > 5.76455e-05 > 1 $$$$ ZINC02639675 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1897 -10.5270 -3.6607 C 0 0 0 0 0 0 0.5761 -9.4379 -2.9797 C 0 0 0 0 0 0 1.9997 -8.9137 -2.9415 C 0 0 0 0 0 0 2.0889 -7.5540 -3.4994 N 0 0 0 0 0 0 2.4099 -7.3764 -4.8047 C 0 0 0 0 0 0 2.6326 -8.3095 -5.5802 O 0 0 0 0 0 0 2.4987 -5.9527 -5.3042 C 0 0 0 0 0 0 2.8622 -5.7118 -6.6493 C 0 0 0 0 0 0 2.9688 -4.3993 -7.1403 C 0 0 0 0 0 0 2.7160 -3.3146 -6.2853 C 0 0 0 0 0 0 2.3517 -3.5396 -4.9449 C 0 0 0 0 0 0 2.2300 -4.8582 -4.4373 C 0 0 0 0 0 0 1.8638 -5.1740 -3.0961 N 0 0 0 0 0 0 1.8041 -6.4388 -2.6559 C 0 0 0 0 0 0 1.4345 -6.5339 -1.3770 N 0 0 0 0 0 0 1.2338 -5.2261 -0.9662 N 0 0 0 0 0 0 1.4937 -4.4368 -2.0198 C 0 0 0 0 0 0 1.3256 -2.6792 -1.9465 S 0 0 0 0 0 0 1.2152 -2.4626 -0.1352 C 0 0 0 0 0 0 1.1412 -1.0073 0.3249 C 0 0 0 0 0 0 1.3479 -0.7245 1.5015 O 0 0 0 0 0 0 0.8357 -0.0810 -0.5928 N 0 0 0 0 0 0 0.7389 1.3512 -0.3345 C 0 0 0 0 0 0 -0.5785 1.7191 0.3692 C 0 0 0 0 0 0 -0.6942 3.2121 0.6102 C 0 0 0 0 0 0 -0.0679 3.7923 1.7348 C 0 0 0 0 0 0 -0.1654 5.1800 1.9599 C 0 0 0 0 0 0 -0.8870 5.9832 1.0566 C 0 0 0 0 0 0 -1.5195 5.4119 -0.0643 C 0 0 0 0 0 0 -1.4202 4.0239 -0.2888 C 0 0 0 0 0 0 -1.0248 7.7423 1.3619 S 0 0 0 0 0 0 0.3092 8.3534 1.3175 O 0 0 0 0 0 0 -2.1358 8.2731 0.5612 O 0 0 0 0 0 0 -1.5392 7.8096 2.9803 N 0 0 0 0 0 0 -0.8389 -10.8570 -3.6474 H 0 0 0 0 0 0 0.8937 -11.1045 -4.2432 H 0 0 0 0 0 0 -0.1557 -8.8835 -2.4076 H 0 0 0 0 0 0 2.6644 -9.6052 -3.4632 H 0 0 0 0 0 0 2.3448 -8.9206 -1.9069 H 0 0 0 0 0 0 3.0655 -6.5410 -7.3138 H 0 0 0 0 0 0 3.2491 -4.2270 -8.1702 H 0 0 0 0 0 0 2.8038 -2.3041 -6.6585 H 0 0 0 0 0 0 2.1818 -2.6641 -4.3459 H 0 0 0 0 0 0 2.0839 -2.9256 0.3348 H 0 0 0 0 0 0 0.3331 -2.9813 0.2416 H 0 0 0 0 0 0 0.7043 -0.4101 -1.5387 H 0 0 0 0 0 0 1.5912 1.6739 0.2672 H 0 0 0 0 0 0 0.8131 1.8796 -1.2853 H 0 0 0 0 0 0 -1.4302 1.3806 -0.2221 H 0 0 0 0 0 0 -0.6506 1.2055 1.3294 H 0 0 0 0 0 0 0.4903 3.1756 2.4260 H 0 0 0 0 0 0 0.3098 5.6378 2.8156 H 0 0 0 0 0 0 -2.0739 6.0418 -0.7450 H 0 0 0 0 0 0 -1.9031 3.5886 -1.1521 H 0 0 0 0 0 0 -2.5215 7.5477 3.0185 H 0 0 0 0 0 0 -1.4089 8.7625 3.3122 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02639675 > -10.027 > 5.33485e-05 > 1 $$$$ ZINC02640284 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.4421 0.4552 -1.5394 C 0 0 0 0 0 0 1.2730 1.2628 -0.9950 C 0 0 0 0 0 0 1.3672 2.4797 -0.8674 O 0 0 0 0 0 0 0.1682 0.5843 -0.6723 N 0 0 0 0 0 0 -1.0308 1.2043 -0.1307 C 0 0 0 0 0 0 -2.2076 0.2449 -0.1357 C 0 0 0 0 0 0 -2.5681 -0.4293 -1.3243 C 0 0 0 0 0 0 -3.6619 -1.3182 -1.3310 C 0 0 0 0 0 0 -4.3911 -1.5322 -0.1458 C 0 0 0 0 0 0 -4.0433 -0.8609 1.0415 C 0 0 0 0 0 0 -2.9507 0.0291 1.0457 C 0 0 0 0 0 0 -5.8060 -2.6291 -0.1508 S 0 0 0 0 0 0 -5.8734 -3.3603 -1.4251 O 0 0 0 0 0 0 -5.8860 -3.3259 1.1405 O 0 0 0 0 0 0 -7.1309 -1.5309 -0.1467 N 0 0 0 0 0 0 -7.2817 -0.4374 -0.9217 C 0 0 0 0 0 0 -7.1275 -0.5710 -2.3200 C 0 0 0 0 0 0 -7.2527 0.5409 -3.1707 C 0 0 0 0 0 0 -7.5339 1.8066 -2.6315 C 0 0 0 0 0 0 -7.7044 1.9533 -1.2428 C 0 0 0 0 0 0 -7.6011 0.8408 -0.3708 C 0 0 0 0 0 0 -7.7843 1.0572 1.1128 C 0 0 0 0 0 0 -7.1341 0.3986 1.9251 O 0 0 0 0 0 0 -8.7405 1.9428 1.4346 N 0 0 0 0 0 0 -9.1717 2.4269 2.6972 C 0 0 0 0 0 0 -8.6733 1.9762 3.9420 C 0 0 0 0 0 0 -9.1676 2.5171 5.1427 C 0 0 0 0 0 0 -10.1678 3.5173 5.1191 C 0 0 0 0 0 0 -10.6585 3.9602 3.8757 C 0 0 0 0 0 0 -10.1703 3.4239 2.6586 C 0 0 0 0 0 0 -10.6107 3.8186 1.4094 O 0 0 0 0 0 0 -11.6345 4.8012 1.3397 C 0 0 0 0 0 0 -10.7074 4.1011 6.2444 O 0 0 0 0 0 0 -10.2408 3.6679 7.5141 C 0 0 0 0 0 0 2.1566 -0.0645 -2.4539 H 0 0 0 0 0 0 3.2812 1.1123 -1.7698 H 0 0 0 0 0 0 2.7764 -0.2779 -0.8055 H 0 0 0 0 0 0 0.1566 -0.4167 -0.7885 H 0 0 0 0 0 0 -0.8249 1.5551 0.8821 H 0 0 0 0 0 0 -1.2965 2.0838 -0.7210 H 0 0 0 0 0 0 -2.0140 -0.2586 -2.2366 H 0 0 0 0 0 0 -3.9516 -1.8316 -2.2365 H 0 0 0 0 0 0 -4.6259 -1.0270 1.9370 H 0 0 0 0 0 0 -2.6904 0.5443 1.9595 H 0 0 0 0 0 0 -7.3698 -1.3521 0.8206 H 0 0 0 0 0 0 -6.9153 -1.5361 -2.7574 H 0 0 0 0 0 0 -7.1284 0.4194 -4.2370 H 0 0 0 0 0 0 -7.6184 2.6647 -3.2835 H 0 0 0 0 0 0 -7.9049 2.9412 -0.8532 H 0 0 0 0 0 0 -9.2315 2.3573 0.6567 H 0 0 0 0 0 0 -7.9128 1.2142 4.0103 H 0 0 0 0 0 0 -8.7603 2.1441 6.0697 H 0 0 0 0 0 0 -11.4202 4.7238 3.8885 H 0 0 0 0 0 0 -12.5464 4.4636 1.8342 H 0 0 0 0 0 0 -11.3120 5.7454 1.7807 H 0 0 0 0 0 0 -11.8792 4.9932 0.2951 H 0 0 0 0 0 0 -10.4368 2.6062 7.6701 H 0 0 0 0 0 0 -9.1739 3.8607 7.6340 H 0 0 0 0 0 0 -10.7643 4.2175 8.2964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02640284 > -15.3049 > 6.33548e-05 > 1 $$$$ ZINC02650458 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -3.4239 2.3104 1.8933 C 0 0 0 0 0 0 -5.1484 1.3898 0.3639 C 0 0 0 0 0 0 -5.9112 2.6070 -0.1484 C 0 0 0 0 0 0 -5.2497 3.5857 -0.4839 O 0 0 0 0 0 0 -7.2483 2.5147 -0.1939 N 0 0 0 0 0 0 -8.2248 3.4675 -0.5973 C 0 0 0 0 0 0 -7.9231 4.7245 -1.1773 C 0 0 0 0 0 0 -8.9609 5.6000 -1.5490 C 0 0 0 0 0 0 -10.3034 5.2309 -1.3491 C 0 0 0 0 0 0 -10.6126 3.9824 -0.7782 C 0 0 0 0 0 0 -9.5783 3.0989 -0.4032 C 0 0 0 0 0 0 -9.9462 1.5140 0.3181 S 0 0 0 0 0 0 -11.7500 1.3246 0.4106 C 0 0 0 0 0 0 -2.7543 0.7046 0.1149 C 0 0 0 0 0 0 -1.4750 1.3785 -0.3832 C 0 0 0 0 0 0 -1.5790 2.5486 -0.7471 O 0 0 0 0 0 0 -0.3000 0.7094 -0.3686 N 0 0 0 0 0 0 -0.2229 -0.7420 -0.1595 C 0 0 0 0 0 0 0.9069 1.4344 -0.4450 C 0 0 0 0 0 0 1.7897 1.2784 -1.4780 C 0 0 0 0 0 0 3.0003 1.9772 -1.5085 N 0 0 0 0 0 0 3.3544 2.8345 -0.4371 C 0 0 0 0 0 0 4.3994 3.4774 -0.3931 O 0 0 0 0 0 0 2.4534 2.9597 0.6045 N 0 0 0 0 0 0 2.7247 3.5712 1.3586 H 0 0 0 0 0 0 1.2316 2.3151 0.6917 C 0 0 0 0 0 0 0.5209 2.4928 1.6844 O 0 0 0 0 0 0 4.0156 1.8273 -2.5349 C 0 0 0 0 0 0 5.2275 0.9992 -2.1279 C 0 0 0 0 0 0 6.5267 1.4580 -2.4299 C 0 0 0 0 0 0 7.6515 0.6938 -2.0634 C 0 0 0 0 0 0 7.4827 -0.5347 -1.3964 C 0 0 0 0 0 0 6.1880 -0.9992 -1.0956 C 0 0 0 0 0 0 5.0628 -0.2349 -1.4612 C 0 0 0 0 0 0 1.4968 0.4170 -2.5325 N 0 0 0 0 0 0 -2.4038 2.6942 1.9524 H 0 0 0 0 0 0 -4.0881 3.1453 2.1219 H 0 0 0 0 0 0 -3.5458 1.5573 2.6729 H 0 0 0 0 0 0 -5.2687 0.6054 -0.3842 H 0 0 0 0 0 0 -5.5855 1.0189 1.2925 H 0 0 0 0 0 0 -7.6789 1.6565 0.1288 H 0 0 0 0 0 0 -6.9096 5.0481 -1.3556 H 0 0 0 0 0 0 -8.7260 6.5584 -1.9909 H 0 0 0 0 0 0 -11.0976 5.9059 -1.6361 H 0 0 0 0 0 0 -11.6501 3.7235 -0.6377 H 0 0 0 0 0 0 -12.0033 0.3565 0.8432 H 0 0 0 0 0 0 -12.1891 2.1009 1.0380 H 0 0 0 0 0 0 -12.1962 1.3788 -0.5829 H 0 0 0 0 0 0 -3.1462 0.1252 -0.7216 H 0 0 0 0 0 0 -2.5615 0.0131 0.9356 H 0 0 0 0 0 0 -0.4613 -0.9997 0.8734 H 0 0 0 0 0 0 -0.9022 -1.2811 -0.8215 H 0 0 0 0 0 0 0.7819 -1.1243 -0.3492 H 0 0 0 0 0 0 3.5512 1.4021 -3.4213 H 0 0 0 0 0 0 4.3094 2.8397 -2.8219 H 0 0 0 0 0 0 6.6684 2.4022 -2.9359 H 0 0 0 0 0 0 8.6451 1.0520 -2.2919 H 0 0 0 0 0 0 8.3471 -1.1190 -1.1151 H 0 0 0 0 0 0 6.0609 -1.9422 -0.5842 H 0 0 0 0 0 0 4.0743 -0.6008 -1.2280 H 0 0 0 0 0 0 0.6355 -0.1045 -2.5869 H 0 0 0 0 0 0 2.1571 0.2424 -3.2785 H 0 0 0 0 0 0 -3.7184 1.7507 0.5473 N 0 3 2 0 0 0 -3.5711 2.5254 -0.1037 H 0 0 0 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 63 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 63 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 63 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC02650458 > 63_R_14_2_1_64 > -26.8458 > 7.29237e-05 > 1 > 63_R_14_2_1_64 $$$$ ZINC02651721 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.1904 10.6497 -4.4157 C 0 0 0 0 0 0 1.9387 9.3279 -4.6159 C 0 0 0 0 0 0 2.2253 9.0408 -6.0963 C 0 0 0 0 0 0 2.9361 7.7783 -6.2491 N 0 0 0 0 0 0 3.3037 7.2842 -7.4395 C 0 0 0 0 0 0 3.0652 7.8709 -8.4908 O 0 0 0 0 0 0 3.9387 6.1113 -7.3126 N 0 0 0 0 0 0 4.4465 5.3227 -8.2792 C 0 0 0 0 0 0 4.4237 5.5512 -9.4863 O 0 0 0 0 0 0 5.1213 4.0403 -7.7953 C 0 0 0 0 0 0 4.5988 3.6671 -6.5221 O 0 0 0 0 0 0 5.1434 2.6329 -5.8618 C 0 0 0 0 0 0 6.1147 2.0018 -6.2768 O 0 0 0 0 0 0 4.4632 2.3508 -4.5648 C 0 0 0 0 0 0 5.0111 1.3814 -3.6954 C 0 0 0 0 0 0 4.3968 1.0924 -2.4617 C 0 0 0 0 0 0 3.2235 1.7721 -2.0717 C 0 0 0 0 0 0 2.6610 2.7265 -2.9434 C 0 0 0 0 0 0 3.2755 3.0173 -4.1776 C 0 0 0 0 0 0 2.6198 1.5261 -0.8959 N 0 0 0 0 0 0 3.3050 1.0097 0.5993 S 0 0 0 0 0 0 3.7724 -0.3665 0.3803 O 0 0 0 0 0 0 2.2782 1.3263 1.6015 O 0 0 0 0 0 0 4.7010 2.1073 0.8200 C 0 0 0 0 0 0 4.4763 3.4342 1.2336 C 0 0 0 0 0 0 5.5697 4.3094 1.3880 C 0 0 0 0 0 0 6.8794 3.8578 1.1299 C 0 0 0 0 0 0 7.0964 2.5226 0.6939 C 0 0 0 0 0 0 6.0041 1.6463 0.5551 C 0 0 0 0 0 0 8.3602 2.0595 0.4084 O 0 0 0 0 0 0 9.3389 3.0795 0.2400 C 0 0 0 0 0 0 9.2064 4.1111 1.3711 C 0 0 0 0 0 0 7.9273 4.7323 1.2996 O 0 0 0 0 0 0 1.7676 11.4921 -4.7986 H 0 0 0 0 0 0 0.2295 10.6416 -4.9314 H 0 0 0 0 0 0 0.9977 10.8333 -3.3584 H 0 0 0 0 0 0 1.3472 8.5170 -4.1884 H 0 0 0 0 0 0 2.8747 9.3618 -4.0566 H 0 0 0 0 0 0 2.8226 9.8456 -6.5301 H 0 0 0 0 0 0 1.2922 9.0004 -6.6622 H 0 0 0 0 0 0 3.1537 7.2784 -5.4044 H 0 0 0 0 0 0 4.0550 5.7415 -6.3871 H 0 0 0 0 0 0 6.1979 4.2141 -7.7460 H 0 0 0 0 0 0 4.9480 3.2451 -8.5229 H 0 0 0 0 0 0 5.9091 0.8466 -3.9734 H 0 0 0 0 0 0 4.8326 0.3318 -1.8304 H 0 0 0 0 0 0 1.7547 3.2487 -2.6722 H 0 0 0 0 0 0 2.8143 3.7503 -4.8228 H 0 0 0 0 0 0 1.6806 1.8703 -0.7861 H 0 0 0 0 0 0 3.4684 3.7678 1.4335 H 0 0 0 0 0 0 5.4080 5.3267 1.7133 H 0 0 0 0 0 0 6.1600 0.6266 0.2354 H 0 0 0 0 0 0 10.3292 2.6242 0.2546 H 0 0 0 0 0 0 9.2155 3.5541 -0.7345 H 0 0 0 0 0 0 9.3351 3.6375 2.3455 H 0 0 0 0 0 0 9.9768 4.8769 1.2797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02651721 > -52.3258 > 0.000100342 > 1 $$$$ ZINC02652264 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.9745 6.6539 1.2608 C 0 0 0 0 0 0 -5.9939 5.6382 0.6923 C 0 0 0 0 0 0 -6.4010 4.5248 0.3717 O 0 0 0 0 0 0 -4.7265 6.0621 0.5557 N 0 0 0 0 0 0 -3.5884 5.3706 0.0580 C 0 0 0 0 0 0 -3.5147 3.9611 -0.0812 C 0 0 0 0 0 0 -2.3423 3.3543 -0.5769 C 0 0 0 0 0 0 -1.2381 4.1536 -0.9296 C 0 0 0 0 0 0 -1.2975 5.5511 -0.7859 C 0 0 0 0 0 0 -2.4668 6.1556 -0.2868 C 0 0 0 0 0 0 0.2648 3.4263 -1.5862 S 0 0 0 0 0 0 1.1359 3.0702 -0.4604 O 0 0 0 0 0 0 0.7577 4.3050 -2.6585 O 0 0 0 0 0 0 -0.2355 1.9452 -2.2998 N 0 0 1 0 0 0 -0.9544 1.9711 -3.5758 C 0 0 0 0 0 0 -0.0388 2.3164 -4.7464 C 0 0 0 0 0 0 0.9635 1.6478 -4.9907 O 0 0 0 0 0 0 -0.4077 3.4376 -5.3571 O 0 0 0 0 0 0 0.4607 4.1011 -6.2667 C 0 0 0 0 0 0 0.2261 5.6000 -6.0882 C 0 0 0 0 0 0 -0.0984 6.3031 -7.0420 O 0 0 0 0 0 0 0.3373 6.0691 -4.8379 N 0 0 0 0 0 0 -0.1952 7.3389 -4.3626 C 0 0 0 0 0 0 -1.6607 7.2941 -3.9306 C 0 0 0 0 0 0 -2.2509 8.4691 -3.3936 C 0 0 0 0 0 0 -3.5943 8.4748 -2.9492 C 0 0 0 0 0 0 -4.3261 7.2820 -3.0584 C 0 0 0 0 0 0 -3.7646 6.1396 -3.5856 C 0 0 0 0 0 0 -2.4357 6.1082 -4.0293 C 0 0 0 0 0 0 -4.6751 5.1350 -3.5783 O 0 0 0 0 0 0 -5.8512 5.6896 -3.0485 C 0 0 0 0 0 0 -5.6091 7.0301 -2.6942 O 0 0 0 0 0 0 -7.0760 7.5038 0.5858 H 0 0 0 0 0 0 -7.9587 6.2015 1.3869 H 0 0 0 0 0 0 -6.6388 7.0114 2.2341 H 0 0 0 0 0 0 -4.5757 7.0297 0.7910 H 0 0 0 0 0 0 -4.3411 3.3222 0.1919 H 0 0 0 0 0 0 -2.2876 2.2808 -0.6788 H 0 0 0 0 0 0 -0.4450 6.1519 -1.0663 H 0 0 0 0 0 0 -2.4983 7.2314 -0.1932 H 0 0 0 0 0 0 0.5857 1.3461 -2.3864 H 0 0 0 0 0 0 -1.3877 0.9883 -3.7601 H 0 0 0 0 0 0 -1.7827 2.6791 -3.5166 H 0 0 0 0 0 0 1.5167 3.8932 -6.0819 H 0 0 0 0 0 0 0.2320 3.7975 -7.2890 H 0 0 0 0 0 0 0.6121 5.3997 -4.1218 H 0 0 0 0 0 0 0.4079 7.6583 -3.5123 H 0 0 0 0 0 0 -0.0760 8.1053 -5.1313 H 0 0 0 0 0 0 -1.6680 9.3760 -3.3200 H 0 0 0 0 0 0 -4.0470 9.3661 -2.5413 H 0 0 0 0 0 0 -2.0409 5.1891 -4.4283 H 0 0 0 0 0 0 -6.1624 5.1154 -2.1764 H 0 0 0 0 0 0 -6.6411 5.6489 -3.7992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02652264 > -59.7162 > 8.42658e-05 > 1 > 14_R_11_15_41 $$$$ ZINC02652842 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4620 -6.1981 -3.9903 C 0 0 0 0 0 0 5.5912 -5.3946 -2.8267 O 0 0 0 0 0 0 5.3118 -5.9682 -1.6061 C 0 0 0 0 0 0 5.4346 -5.1417 -0.4721 C 0 0 0 0 0 0 5.1672 -5.6407 0.8167 C 0 0 0 0 0 0 4.7680 -6.9827 0.9893 C 0 0 0 0 0 0 4.6488 -7.8191 -0.1388 C 0 0 0 0 0 0 4.9170 -7.3177 -1.4280 C 0 0 0 0 0 0 4.4605 -7.5155 2.3770 C 0 0 0 0 0 0 3.5169 -6.6488 3.0602 N 0 0 0 0 0 0 3.3128 -6.6098 4.3812 C 0 0 0 0 0 0 3.8859 -7.3652 5.1612 O 0 0 0 0 0 0 2.3209 -5.5655 4.8998 C 0 0 0 0 0 0 2.1127 -4.5738 3.8979 O 0 0 0 0 0 0 1.2809 -3.5504 4.1333 C 0 0 0 0 0 0 0.6578 -3.4084 5.1850 O 0 0 0 0 0 0 1.1890 -2.6056 2.9811 C 0 0 0 0 0 0 0.3096 -1.4998 3.0662 C 0 0 0 0 0 0 0.1950 -0.5904 1.9951 C 0 0 0 0 0 0 0.9598 -0.7851 0.8304 C 0 0 0 0 0 0 1.8447 -1.8748 0.7301 C 0 0 0 0 0 0 1.9578 -2.7839 1.8020 C 0 0 0 0 0 0 0.8296 0.3925 -0.5125 S 0 0 0 0 0 0 1.9533 0.1807 -1.4361 O 0 0 0 0 0 0 -0.5568 0.4088 -0.9960 O 0 0 0 0 0 0 1.0931 1.8876 0.2733 N 0 0 1 0 0 0 2.4251 2.2012 0.7809 C 0 0 0 0 0 0 2.6530 3.6783 0.7702 C 0 0 0 0 0 0 3.5549 4.4912 1.3989 C 0 0 0 0 0 0 3.2683 5.8180 0.9727 C 0 0 0 0 0 0 2.2133 5.7183 0.1111 C 0 0 0 0 0 0 1.8267 4.4208 -0.0250 O 0 0 0 0 0 0 6.1465 -7.0471 -3.9663 H 0 0 0 0 0 0 4.4403 -6.5595 -4.1140 H 0 0 0 0 0 0 5.7085 -5.6013 -4.8684 H 0 0 0 0 0 0 5.7410 -4.1133 -0.5974 H 0 0 0 0 0 0 5.2757 -4.9897 1.6722 H 0 0 0 0 0 0 4.3463 -8.8500 -0.0238 H 0 0 0 0 0 0 4.8119 -7.9897 -2.2658 H 0 0 0 0 0 0 5.3929 -7.5824 2.9414 H 0 0 0 0 0 0 4.0475 -8.5239 2.3226 H 0 0 0 0 0 0 3.0003 -5.9902 2.4975 H 0 0 0 0 0 0 2.7201 -5.1144 5.8102 H 0 0 0 0 0 0 1.3832 -6.0628 5.1538 H 0 0 0 0 0 0 -0.2853 -1.3455 3.9564 H 0 0 0 0 0 0 -0.4758 0.2550 2.0539 H 0 0 0 0 0 0 2.4296 -2.0081 -0.1692 H 0 0 0 0 0 0 2.6423 -3.6137 1.7013 H 0 0 0 0 0 0 0.7271 2.6613 -0.2811 H 0 0 0 0 0 0 2.5321 1.8001 1.7888 H 0 0 0 0 0 0 3.1823 1.7206 0.1600 H 0 0 0 0 0 0 4.3277 4.1704 2.0824 H 0 0 0 0 0 0 3.7711 6.7309 1.2580 H 0 0 0 0 0 0 1.6436 6.4335 -0.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 M END > ZINC02652842 > -38.06 > 9.19971e-05 > 1 > 26_R_23_27_49 $$$$ ZINC02652895 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 17.9336 -0.5641 4.4903 C 0 0 0 0 0 0 16.6364 -0.0655 4.1852 C 0 0 0 0 0 0 16.0589 -0.9756 3.3440 C 0 0 0 0 0 0 16.9184 -2.0121 3.1125 O 0 0 0 0 0 0 18.0526 -1.7453 3.8151 C 0 0 0 0 0 0 14.7240 -1.0489 2.6759 C 0 0 0 0 0 0 14.7615 -1.9952 1.5653 N 0 0 2 0 0 0 13.3335 -2.8266 1.1273 S 0 0 0 0 0 0 12.7006 -3.2923 2.3696 O 0 0 0 0 0 0 13.7035 -3.7703 0.0649 O 0 0 0 0 0 0 12.3223 -1.5283 0.4208 C 0 0 0 0 0 0 12.8665 -0.6893 -0.5689 C 0 0 0 0 0 0 12.0838 0.3505 -1.1108 C 0 0 0 0 0 0 10.7562 0.5590 -0.6666 C 0 0 0 0 0 0 10.2246 -0.2923 0.3361 C 0 0 0 0 0 0 11.0066 -1.3320 0.8798 C 0 0 0 0 0 0 9.9555 1.6675 -1.2656 C 0 0 0 0 0 0 10.3946 2.4511 -2.1066 O 0 0 0 0 0 0 8.7035 1.7148 -0.7915 O 0 0 0 0 0 0 7.8062 2.7214 -1.2515 C 0 0 0 0 0 0 6.4546 2.5481 -0.5548 C 0 0 0 0 0 0 5.6611 3.4830 -0.4938 O 0 0 0 0 0 0 6.1960 1.3476 -0.0251 N 0 0 0 0 0 0 5.0079 0.9977 0.7330 C 0 0 0 0 0 0 5.2678 -0.2172 1.6042 C 0 0 0 0 0 0 6.3902 -0.2380 2.4757 C 0 0 0 0 0 0 6.6594 -1.3673 3.2823 C 0 0 0 0 0 0 5.7814 -2.4583 3.1923 C 0 0 0 0 0 0 4.6881 -2.4409 2.3514 C 0 0 0 0 0 0 4.3978 -1.3324 1.5403 C 0 0 0 0 0 0 4.0134 -3.6130 2.4587 O 0 0 0 0 0 0 4.7201 -4.3778 3.4021 C 0 0 0 0 0 0 5.8272 -3.6412 3.8549 O 0 0 0 0 0 0 18.6851 -0.1169 5.1251 H 0 0 0 0 0 0 16.1811 0.8483 4.5387 H 0 0 0 0 0 0 18.8351 -2.4861 3.7287 H 0 0 0 0 0 0 14.4214 -0.0689 2.3065 H 0 0 0 0 0 0 13.9778 -1.3629 3.4070 H 0 0 0 0 0 0 15.5438 -2.6413 1.6682 H 0 0 0 0 0 0 13.8803 -0.8539 -0.9054 H 0 0 0 0 0 0 12.5081 0.9886 -1.8744 H 0 0 0 0 0 0 9.2168 -0.1618 0.7030 H 0 0 0 0 0 0 10.6046 -1.9816 1.6446 H 0 0 0 0 0 0 7.6610 2.6483 -2.3307 H 0 0 0 0 0 0 8.1987 3.7159 -1.0309 H 0 0 0 0 0 0 6.9080 0.6403 -0.1254 H 0 0 0 0 0 0 4.1840 0.8106 0.0425 H 0 0 0 0 0 0 4.7044 1.8286 1.3733 H 0 0 0 0 0 0 7.0465 0.6188 2.5316 H 0 0 0 0 0 0 7.5081 -1.3946 3.9496 H 0 0 0 0 0 0 3.5368 -1.3444 0.8882 H 0 0 0 0 0 0 5.0618 -5.3049 2.9403 H 0 0 0 0 0 0 4.0685 -4.6137 4.2444 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02652895 > -28.7218 > 6.67824e-05 > 1 > 7_R_8_6_39 $$$$ ZINC02653224 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.0442 2.1468 0.7406 C 0 0 0 0 0 0 -1.1507 3.0991 1.2526 C 0 0 0 0 0 0 0.2341 2.8790 1.1657 C 0 0 0 0 0 0 0.7528 1.6983 0.5760 C 0 0 0 0 0 0 -0.1545 0.7303 0.0399 C 0 0 0 0 0 0 -1.5489 0.9773 0.1378 C 0 0 0 0 0 0 0.3089 -0.5357 -0.6264 C 0 0 0 0 0 0 1.4606 -0.7299 -1.0211 O 0 0 0 0 0 0 -0.6634 -1.4574 -0.7368 O 0 0 0 0 0 0 -0.3816 -2.7094 -1.3555 C 0 0 0 0 0 0 -1.6130 -3.6148 -1.2770 C 0 0 0 0 0 0 -1.7045 -4.5946 -2.0116 O 0 0 0 0 0 0 -2.5572 -3.3002 -0.3791 N 0 0 0 0 0 0 -3.8005 -4.0368 -0.1799 C 0 0 0 0 0 0 -3.5794 -5.3280 0.6262 C 0 0 0 0 0 0 -4.8762 -6.0794 0.8579 C 0 0 0 0 0 0 -5.5888 -5.9132 2.0658 C 0 0 0 0 0 0 -6.7975 -6.6079 2.2739 C 0 0 0 0 0 0 -7.2913 -7.4628 1.2698 C 0 0 0 0 0 0 -6.5845 -7.6375 0.0651 C 0 0 0 0 0 0 -5.3757 -6.9431 -0.1414 C 0 0 0 0 0 0 -8.8156 -8.3653 1.5315 S 0 0 0 0 0 0 -9.1384 -8.3383 2.9640 O 0 0 0 0 0 0 -9.8006 -7.9676 0.5183 O 0 0 0 0 0 0 -8.3741 -9.9685 1.1805 N 0 0 0 0 0 0 2.1622 1.4882 0.4833 N 0 0 0 0 0 0 3.1698 1.9889 1.2160 C 0 0 0 0 0 0 3.0435 2.7810 2.1488 O 0 0 0 0 0 0 4.5058 1.4944 0.8295 C 0 0 0 0 0 0 5.7424 1.7782 1.3418 C 0 0 0 0 0 0 6.6815 1.0180 0.5894 C 0 0 0 0 0 0 5.9499 0.3221 -0.3306 C 0 0 0 0 0 0 4.6234 0.5999 -0.1984 O 0 0 0 0 0 0 -3.1095 2.3187 0.8017 H 0 0 0 0 0 0 -1.5238 4.0048 1.7089 H 0 0 0 0 0 0 0.8863 3.6456 1.5568 H 0 0 0 0 0 0 -2.2681 0.2784 -0.2630 H 0 0 0 0 0 0 -0.1089 -2.5639 -2.4023 H 0 0 0 0 0 0 0.4506 -3.2116 -0.8587 H 0 0 0 0 0 0 -2.3979 -2.4677 0.1694 H 0 0 0 0 0 0 -4.5065 -3.3896 0.3413 H 0 0 0 0 0 0 -4.2494 -4.2689 -1.1480 H 0 0 0 0 0 0 -2.8846 -5.9870 0.1026 H 0 0 0 0 0 0 -3.1175 -5.0997 1.5876 H 0 0 0 0 0 0 -5.2146 -5.2545 2.8366 H 0 0 0 0 0 0 -7.3498 -6.4887 3.1950 H 0 0 0 0 0 0 -6.9795 -8.3007 -0.6911 H 0 0 0 0 0 0 -4.8354 -7.0736 -1.0690 H 0 0 0 0 0 0 -7.8240 -10.3294 1.9564 H 0 0 0 0 0 0 -9.2271 -10.5106 1.0633 H 0 0 0 0 0 0 2.4629 0.7858 -0.1833 H 0 0 0 0 0 0 5.9338 2.4555 2.1619 H 0 0 0 0 0 0 7.7551 0.9850 0.7067 H 0 0 0 0 0 0 6.1999 -0.3792 -1.1143 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC02653224 > -13.2681 > 0.000112401 > 1 $$$$ ZINC02654203 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.7157 8.8321 -3.0814 C 0 0 0 0 0 0 4.3852 8.7046 -4.4659 C 0 0 0 0 0 0 5.9008 8.5255 -4.2685 C 0 0 0 0 0 0 4.1386 9.9750 -5.3040 C 0 0 0 0 0 0 3.9037 7.5141 -5.1778 N 0 0 0 0 0 0 2.6428 7.2024 -5.5315 C 0 0 0 0 0 0 1.6808 7.9279 -5.2964 O 0 0 0 0 0 0 2.5961 6.0164 -6.1530 N 0 0 0 0 0 0 1.5221 5.3295 -6.5840 C 0 0 0 0 0 0 0.3518 5.6970 -6.5061 O 0 0 0 0 0 0 1.8152 3.9634 -7.2231 C 0 0 0 0 0 0 2.3432 3.0437 -6.2630 O 0 0 0 0 0 0 3.6435 3.0742 -5.9030 C 0 0 0 0 0 0 4.4564 3.8652 -6.3887 O 0 0 0 0 0 0 3.9826 2.1015 -4.8273 C 0 0 0 0 0 0 5.3192 2.0113 -4.3784 C 0 0 0 0 0 0 5.6652 1.1419 -3.3273 C 0 0 0 0 0 0 4.6773 0.3575 -2.6973 C 0 0 0 0 0 0 3.3493 0.4119 -3.1660 C 0 0 0 0 0 0 3.0024 1.2798 -4.2207 C 0 0 0 0 0 0 4.9789 -0.4232 -1.6468 N 0 0 0 0 0 0 5.9911 -0.0371 -0.3062 S 0 0 0 0 0 0 7.3713 -0.1039 -0.8077 O 0 0 0 0 0 0 5.5176 -0.9077 0.7786 O 0 0 0 0 0 0 5.5501 1.6600 0.0571 C 0 0 0 0 0 0 4.3753 1.9309 0.7843 C 0 0 0 0 0 0 3.9940 3.2675 1.0164 C 0 0 0 0 0 0 4.7813 4.3254 0.5190 C 0 0 0 0 0 0 5.9582 4.0436 -0.2263 C 0 0 0 0 0 0 6.3488 2.7085 -0.4368 C 0 0 0 0 0 0 6.7289 5.0533 -0.7552 O 0 0 0 0 0 0 6.0734 6.3143 -0.8248 C 0 0 0 0 0 0 5.3769 6.6048 0.5135 C 0 0 0 0 0 0 4.3783 5.6193 0.7551 O 0 0 0 0 0 0 3.8205 7.9195 -2.4953 H 0 0 0 0 0 0 4.1534 9.6468 -2.5037 H 0 0 0 0 0 0 2.6488 9.0439 -3.1629 H 0 0 0 0 0 0 6.4239 8.4450 -5.2225 H 0 0 0 0 0 0 6.3333 9.3741 -3.7363 H 0 0 0 0 0 0 6.1301 7.6300 -3.6899 H 0 0 0 0 0 0 3.0744 10.1706 -5.4422 H 0 0 0 0 0 0 4.5620 10.8561 -4.8204 H 0 0 0 0 0 0 4.5883 9.8976 -6.2944 H 0 0 0 0 0 0 4.6248 6.8553 -5.4216 H 0 0 0 0 0 0 3.4731 5.5384 -6.2932 H 0 0 0 0 0 0 2.4787 4.0827 -8.0815 H 0 0 0 0 0 0 0.8829 3.5516 -7.6107 H 0 0 0 0 0 0 6.0908 2.6177 -4.8321 H 0 0 0 0 0 0 6.6954 1.0916 -3.0038 H 0 0 0 0 0 0 2.5781 -0.1882 -2.7047 H 0 0 0 0 0 0 1.9710 1.3180 -4.5412 H 0 0 0 0 0 0 4.3024 -1.1286 -1.4067 H 0 0 0 0 0 0 3.7737 1.1128 1.1529 H 0 0 0 0 0 0 3.0953 3.4855 1.5747 H 0 0 0 0 0 0 7.2421 2.4837 -1.0003 H 0 0 0 0 0 0 6.8099 7.0864 -1.0477 H 0 0 0 0 0 0 5.3532 6.3069 -1.6435 H 0 0 0 0 0 0 6.0974 6.6113 1.3327 H 0 0 0 0 0 0 4.9045 7.5870 0.4900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC02654203 > -50.9076 > 0.000124366 > 1 $$$$ ZINC02654240 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -6.1325 0.8242 -2.4437 C 0 0 0 0 0 0 -4.7915 1.4581 -2.1334 C 0 0 0 0 0 0 -4.6429 2.8585 -2.1685 C 0 0 0 0 0 0 -3.3988 3.4453 -1.8648 C 0 0 0 0 0 0 -2.2839 2.6442 -1.5251 C 0 0 0 0 0 0 -2.4416 1.2365 -1.5012 C 0 0 0 0 0 0 -3.6862 0.6492 -1.8029 C 0 0 0 0 0 0 -0.9734 3.3048 -1.2266 C 0 0 0 0 0 0 -0.7774 4.4968 -1.4639 O 0 0 0 0 0 0 0.1210 2.4530 -0.6758 C 0 0 0 0 0 0 1.2050 2.1840 -1.5421 C 0 0 0 0 0 0 2.2659 1.3564 -1.1340 C 0 0 0 0 0 0 2.2545 0.7909 0.1515 C 0 0 0 0 0 0 1.1908 1.0643 1.0312 C 0 0 0 0 0 0 0.1157 1.9040 0.6437 C 0 0 0 0 0 0 -0.9688 2.1911 1.6374 C 0 0 0 0 0 0 -1.6775 3.1992 1.6273 O 0 0 0 0 0 0 -1.1074 1.2072 2.5519 O 0 0 0 0 0 0 -2.1606 1.2303 3.5165 C 0 0 0 0 0 0 -3.4943 0.8199 2.8729 C 0 0 0 0 0 0 -3.9388 -0.3136 3.0379 O 0 0 0 0 0 0 -4.1162 1.7344 2.1193 N 0 0 0 0 0 0 -5.2731 1.4722 1.2761 C 0 0 0 0 0 0 -6.5897 1.3997 2.0620 C 0 0 0 0 0 0 -7.7563 1.1441 1.1278 C 0 0 0 0 0 0 -8.4345 2.2278 0.5285 C 0 0 0 0 0 0 -9.4878 1.9865 -0.3758 C 0 0 0 0 0 0 -9.8555 0.6622 -0.6799 C 0 0 0 0 0 0 -9.1919 -0.4241 -0.0782 C 0 0 0 0 0 0 -8.1386 -0.1812 0.8259 C 0 0 0 0 0 0 -11.1923 0.3702 -1.8334 S 0 0 0 0 0 0 -10.8495 0.9600 -3.1334 O 0 0 0 0 0 0 -11.6198 -1.0299 -1.7171 O 0 0 0 0 0 0 -12.4587 1.3038 -1.1914 N 0 0 0 0 0 0 -6.1650 0.4974 -3.4833 H 0 0 0 0 0 0 -6.3084 -0.0418 -1.8047 H 0 0 0 0 0 0 -6.9489 1.5285 -2.2808 H 0 0 0 0 0 0 -5.4812 3.4896 -2.4278 H 0 0 0 0 0 0 -3.3008 4.5219 -1.8981 H 0 0 0 0 0 0 -1.6112 0.5877 -1.2611 H 0 0 0 0 0 0 -3.7885 -0.4267 -1.7786 H 0 0 0 0 0 0 1.2196 2.6110 -2.5359 H 0 0 0 0 0 0 3.0865 1.1547 -1.8079 H 0 0 0 0 0 0 3.0682 0.1539 0.4682 H 0 0 0 0 0 0 1.2223 0.6295 2.0205 H 0 0 0 0 0 0 -1.9170 0.5205 4.3075 H 0 0 0 0 0 0 -2.2503 2.2082 3.9931 H 0 0 0 0 0 0 -3.6388 2.6192 1.9898 H 0 0 0 0 0 0 -5.3332 2.2698 0.5363 H 0 0 0 0 0 0 -5.1161 0.5443 0.7231 H 0 0 0 0 0 0 -6.5462 0.6036 2.8070 H 0 0 0 0 0 0 -6.7585 2.3276 2.6096 H 0 0 0 0 0 0 -8.1428 3.2448 0.7496 H 0 0 0 0 0 0 -10.0124 2.8043 -0.8487 H 0 0 0 0 0 0 -9.4875 -1.4350 -0.3197 H 0 0 0 0 0 0 -7.6176 -1.0143 1.2774 H 0 0 0 0 0 0 -12.8240 0.8292 -0.3690 H 0 0 0 0 0 0 -13.1796 1.3872 -1.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02654240 > -23.044 > 8.99852e-05 > 1 $$$$ ZINC02654818 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.5632 0.5488 -0.1256 C 0 0 0 0 0 0 1.2001 1.2127 -0.4171 C 0 0 0 0 0 0 1.3456 2.1539 -1.6291 C 0 0 0 0 0 0 0.6145 1.9408 0.8291 C 0 0 1 0 0 0 1.2423 2.7985 1.0758 H 0 0 0 0 0 0 -0.8349 2.4202 0.5885 C 0 0 0 0 0 0 -1.6672 1.8281 -0.0983 O 0 0 0 0 0 0 -1.0741 3.5207 1.3038 O 0 0 0 0 0 0 -2.3891 4.0491 1.3934 C 0 0 0 0 0 0 -2.4726 4.9930 2.5956 C 0 0 0 0 0 0 -3.2871 5.9138 2.5732 O 0 0 0 0 0 0 -1.6339 4.7444 3.6205 N 0 0 0 0 0 0 -1.4841 5.4385 4.8526 C 0 0 0 0 0 0 -0.2732 5.2221 5.5689 C 0 0 0 0 0 0 -0.0269 5.8485 6.8135 C 0 0 0 0 0 0 -1.0342 6.6866 7.3112 C 0 0 0 0 0 0 -2.2144 6.8971 6.6326 C 0 0 0 0 0 0 -2.4875 6.2892 5.3977 C 0 0 0 0 0 0 -2.9714 7.7692 7.4201 N 0 0 0 0 0 0 -3.8875 8.1127 7.1819 H 0 0 0 0 0 0 -2.2894 8.0839 8.5323 C 0 0 0 0 0 0 -2.6696 8.8246 9.4288 O 0 0 0 0 0 0 -1.1136 7.4379 8.4856 N 0 0 0 0 0 0 -0.3967 7.4886 9.1904 H 0 0 0 0 0 0 0.6270 1.0206 1.9640 N 0 0 0 0 0 0 0.4572 1.3348 3.2556 C 0 0 0 0 0 0 0.2556 2.4874 3.6349 O 0 0 0 0 0 0 0.5203 0.1977 4.2869 C 0 0 0 0 0 0 0.9179 -1.1486 3.6768 C 0 0 0 0 0 0 -0.1017 -2.0938 3.4269 C 0 0 0 0 0 0 0.1993 -3.3374 2.8448 C 0 0 0 0 0 0 1.5262 -3.6505 2.5040 C 0 0 0 0 0 0 2.5571 -2.7217 2.7469 C 0 0 0 0 0 0 2.2636 -1.4643 3.3402 C 0 0 0 0 0 0 3.3259 -0.5545 3.5638 C 0 0 0 0 0 0 4.6456 -0.8872 3.2034 C 0 0 0 0 0 0 4.9244 -2.1344 2.6172 C 0 0 0 0 0 0 3.8813 -3.0503 2.3906 C 0 0 0 0 0 0 2.4852 -0.2522 0.6096 H 0 0 0 0 0 0 3.2860 1.2738 0.2500 H 0 0 0 0 0 0 2.9838 0.1006 -1.0263 H 0 0 0 0 0 0 0.5132 0.4150 -0.7081 H 0 0 0 0 0 0 1.7615 1.6271 -2.4886 H 0 0 0 0 0 0 0.3859 2.5628 -1.9467 H 0 0 0 0 0 0 2.0063 2.9921 -1.4047 H 0 0 0 0 0 0 -2.6380 4.5879 0.4779 H 0 0 0 0 0 0 -3.1322 3.2612 1.5314 H 0 0 0 0 0 0 -0.9748 3.9859 3.4563 H 0 0 0 0 0 0 0.4855 4.5699 5.1604 H 0 0 0 0 0 0 0.8947 5.6849 7.3520 H 0 0 0 0 0 0 -3.4308 6.4703 4.9056 H 0 0 0 0 0 0 0.7755 0.0437 1.7543 H 0 0 0 0 0 0 1.2063 0.4678 5.0895 H 0 0 0 0 0 0 -0.4606 0.1150 4.7558 H 0 0 0 0 0 0 -1.1289 -1.8687 3.6775 H 0 0 0 0 0 0 -0.5889 -4.0527 2.6580 H 0 0 0 0 0 0 1.7482 -4.6080 2.0553 H 0 0 0 0 0 0 3.1550 0.4138 4.0076 H 0 0 0 0 0 0 5.4463 -0.1830 3.3786 H 0 0 0 0 0 0 5.9378 -2.3897 2.3425 H 0 0 0 0 0 0 4.1036 -4.0069 1.9404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC02654818 > 4_S_25_6_2_5 > -19.5062 > 8.50139e-05 > 1 > 4_S_25_6_2_5 $$$$ ZINC02654819 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.0845 4.7669 1.0969 C 0 0 0 0 0 0 -3.2989 5.0351 -0.2049 C 0 0 0 0 0 0 -3.2323 6.5546 -0.4540 C 0 0 0 0 0 0 -1.8883 4.3755 -0.1964 C 0 0 2 0 0 0 -1.2646 4.8637 0.5541 H 0 0 0 0 0 0 -1.1959 4.4685 -1.5749 C 0 0 0 0 0 0 -1.7735 4.3790 -2.6581 O 0 0 0 0 0 0 0.1250 4.5679 -1.4153 O 0 0 0 0 0 0 0.9930 4.4783 -2.5357 C 0 0 0 0 0 0 2.4041 4.1366 -2.0519 C 0 0 0 0 0 0 3.3693 4.5446 -2.6952 O 0 0 0 0 0 0 2.4950 3.3920 -0.9327 N 0 0 0 0 0 0 3.6519 2.9238 -0.2511 C 0 0 0 0 0 0 3.4765 2.5053 1.0982 C 0 0 0 0 0 0 4.5559 2.0068 1.8652 C 0 0 0 0 0 0 5.8045 1.9378 1.2319 C 0 0 0 0 0 0 5.9858 2.3307 -0.0759 C 0 0 0 0 0 0 4.9348 2.8279 -0.8616 C 0 0 0 0 0 0 7.3359 2.1172 -0.3678 N 0 0 0 0 0 0 7.7725 2.3160 -1.2532 H 0 0 0 0 0 0 7.9595 1.6175 0.7104 C 0 0 0 0 0 0 9.1438 1.3201 0.7881 O 0 0 0 0 0 0 7.0492 1.5008 1.6899 N 0 0 0 0 0 0 7.2360 1.1521 2.6155 H 0 0 0 0 0 0 -2.0304 2.9699 0.1742 N 0 0 0 0 0 0 -1.0549 2.1050 0.4833 C 0 0 0 0 0 0 0.1328 2.4248 0.5043 O 0 0 0 0 0 0 -1.4594 0.6572 0.8000 C 0 0 0 0 0 0 -2.9490 0.5074 1.1210 C 0 0 0 0 0 0 -3.3339 0.4658 2.4793 C 0 0 0 0 0 0 -4.6879 0.3510 2.8396 C 0 0 0 0 0 0 -5.6757 0.2779 1.8429 C 0 0 0 0 0 0 -5.3123 0.3176 0.4825 C 0 0 0 0 0 0 -3.9459 0.4277 0.1082 C 0 0 0 0 0 0 -3.6216 0.4724 -1.2701 C 0 0 0 0 0 0 -4.6312 0.4120 -2.2491 C 0 0 0 0 0 0 -5.9797 0.3011 -1.8670 C 0 0 0 0 0 0 -6.3189 0.2527 -0.5029 C 0 0 0 0 0 0 -3.5326 5.1139 1.9712 H 0 0 0 0 0 0 -5.0457 5.2818 1.0885 H 0 0 0 0 0 0 -4.3021 3.7078 1.2399 H 0 0 0 0 0 0 -3.8790 4.5991 -1.0212 H 0 0 0 0 0 0 -2.7854 6.7907 -1.4203 H 0 0 0 0 0 0 -4.2288 6.9975 -0.4528 H 0 0 0 0 0 0 -2.6462 7.0585 0.3154 H 0 0 0 0 0 0 0.6782 3.6979 -3.2313 H 0 0 0 0 0 0 1.0020 5.4256 -3.0769 H 0 0 0 0 0 0 1.6041 3.1899 -0.4826 H 0 0 0 0 0 0 2.5015 2.5696 1.5599 H 0 0 0 0 0 0 4.4196 1.6939 2.8897 H 0 0 0 0 0 0 5.1172 3.1120 -1.8867 H 0 0 0 0 0 0 -2.9697 2.5974 0.1657 H 0 0 0 0 0 0 -1.1732 0.0064 -0.0255 H 0 0 0 0 0 0 -0.8689 0.3206 1.6527 H 0 0 0 0 0 0 -2.5881 0.5262 3.2594 H 0 0 0 0 0 0 -4.9698 0.3198 3.8823 H 0 0 0 0 0 0 -6.7141 0.1917 2.1286 H 0 0 0 0 0 0 -2.6012 0.5610 -1.6092 H 0 0 0 0 0 0 -4.3693 0.4511 -3.2969 H 0 0 0 0 0 0 -6.7537 0.2531 -2.6195 H 0 0 0 0 0 0 -7.3574 0.1678 -0.2174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC02654819 > 4_R_25_6_2_5 > -19.3209 > 9.79599e-05 > 1 > 4_R_25_6_2_5 $$$$ ZINC02656321 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7987 6.2511 -0.9542 C 0 0 0 0 0 0 -0.7263 6.5097 -0.0063 N 0 0 0 0 0 0 0.0477 5.6334 0.6733 C 0 0 0 0 0 0 0.9620 6.2388 1.4380 N 0 0 0 0 0 0 0.7656 7.5891 1.2712 N 0 0 0 0 0 0 -0.2457 7.6972 0.4105 C 0 0 0 0 0 0 -0.9188 9.2269 -0.1562 S 0 0 0 0 0 0 0.0747 10.3759 0.8604 C 0 0 0 0 0 0 -0.2491 11.8552 0.6522 C 0 0 0 0 0 0 0.3095 12.7077 1.3366 O 0 0 0 0 0 0 -1.1446 12.1693 -0.2928 N 0 0 0 0 0 0 -1.5858 13.5222 -0.6118 C 0 0 0 0 0 0 -0.5428 14.2823 -1.4487 C 0 0 0 0 0 0 -1.0130 15.6787 -1.8085 C 0 0 0 0 0 0 -1.6037 15.9287 -3.0666 C 0 0 0 0 0 0 -2.0445 17.2268 -3.3942 C 0 0 0 0 0 0 -1.8974 18.2691 -2.4589 C 0 0 0 0 0 0 -1.3056 18.0290 -1.2044 C 0 0 0 0 0 0 -0.8643 16.7309 -0.8786 C 0 0 0 0 0 0 -2.4344 19.9262 -2.8744 S 0 0 0 0 0 0 -2.6055 20.0141 -4.3304 O 0 0 0 0 0 0 -3.4995 20.3418 -1.9536 O 0 0 0 0 0 0 -1.0722 20.8729 -2.5045 N 0 0 0 0 0 0 -0.0628 4.1796 0.6036 C 0 0 0 0 0 0 -1.3061 3.5399 0.7911 C 0 0 0 0 0 0 -1.3953 2.1373 0.7152 C 0 0 0 0 0 0 -0.2446 1.3682 0.4545 C 0 0 0 0 0 0 1.0119 1.9978 0.2712 C 0 0 0 0 0 0 1.0866 3.4025 0.3507 C 0 0 0 0 0 0 2.1864 1.3256 0.0142 O 0 0 0 0 0 0 2.1523 -0.0934 -0.0275 C 0 0 0 0 0 0 -2.7587 6.2870 -0.4394 H 0 0 0 0 0 0 -1.7901 6.9998 -1.7465 H 0 0 0 0 0 0 -1.6717 5.2717 -1.4155 H 0 0 0 0 0 0 -0.0714 10.1406 1.9153 H 0 0 0 0 0 0 1.1331 10.2269 0.6439 H 0 0 0 0 0 0 -1.5572 11.3947 -0.7937 H 0 0 0 0 0 0 -2.5271 13.4588 -1.1583 H 0 0 0 0 0 0 -1.7984 14.0657 0.3111 H 0 0 0 0 0 0 0.3968 14.3627 -0.8993 H 0 0 0 0 0 0 -0.3156 13.7301 -2.3614 H 0 0 0 0 0 0 -1.7214 15.1295 -3.7846 H 0 0 0 0 0 0 -2.4960 17.4292 -4.3548 H 0 0 0 0 0 0 -1.1992 18.8433 -0.5022 H 0 0 0 0 0 0 -0.4137 16.5448 0.0867 H 0 0 0 0 0 0 -0.3716 20.7278 -3.2277 H 0 0 0 0 0 0 -1.3642 21.8471 -2.4778 H 0 0 0 0 0 0 -2.1905 4.1235 1.0021 H 0 0 0 0 0 0 -2.3475 1.6480 0.8613 H 0 0 0 0 0 0 -0.3513 0.2954 0.4039 H 0 0 0 0 0 0 2.0413 3.8914 0.2176 H 0 0 0 0 0 0 3.1566 -0.4715 -0.2187 H 0 0 0 0 0 0 1.8180 -0.5124 0.9226 H 0 0 0 0 0 0 1.5067 -0.4532 -0.8296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02656321 > -32.2805 > 0.000126473 > 1 $$$$ ZINC02656475 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.5161 6.3884 8.5409 C 0 0 0 0 0 0 -1.2750 5.0324 7.8683 C 0 0 0 0 0 0 -2.5560 4.4156 7.4921 N 0 0 0 0 0 0 -3.1346 3.4282 8.4195 C 0 0 0 0 0 0 -2.3854 2.0865 8.3865 C 0 0 0 0 0 0 -3.1873 4.6166 5.8878 S 0 0 0 0 0 0 -2.6689 5.8930 5.3734 O 0 0 0 0 0 0 -4.6335 4.3579 5.9447 O 0 0 0 0 0 0 -2.4038 3.2879 4.9749 C 0 0 0 0 0 0 -3.1005 2.0869 4.7451 C 0 0 0 0 0 0 -2.4778 1.0412 4.0351 C 0 0 0 0 0 0 -1.1547 1.1952 3.5513 C 0 0 0 0 0 0 -0.4767 2.4155 3.7666 C 0 0 0 0 0 0 -1.0972 3.4596 4.4809 C 0 0 0 0 0 0 -0.4744 0.1919 2.8118 N 0 0 0 0 0 0 -0.6740 -1.1377 2.7952 C 0 0 0 0 0 0 -1.5184 -1.7176 3.4724 O 0 0 0 0 0 0 0.2362 -1.9603 1.8822 C 0 0 0 0 0 0 1.4987 -0.9958 0.9777 S 0 0 0 0 0 0 2.2657 -2.3181 0.0977 C 0 0 0 0 0 0 1.9381 -3.6088 0.1698 N 0 0 0 0 0 0 2.7960 -4.2710 -0.7008 N 0 0 0 0 0 0 3.5981 -3.3422 -1.2399 C 0 0 0 0 0 0 3.2764 -2.1264 -0.7612 N 0 0 0 0 0 0 3.8424 -0.8808 -1.1164 N 0 0 0 0 0 0 4.6355 -3.6557 -2.2192 C 0 0 0 0 0 0 4.4223 -4.6599 -3.1836 C 0 0 0 0 0 0 5.4372 -4.9365 -4.1181 C 0 0 0 0 0 0 6.6327 -4.2018 -4.0490 C 0 0 0 0 0 0 6.8515 -3.2437 -3.1284 N 0 0 0 0 0 0 5.8748 -2.9841 -2.2342 C 0 0 0 0 0 0 -2.1111 6.2816 9.4481 H 0 0 0 0 0 0 -0.5730 6.8618 8.8140 H 0 0 0 0 0 0 -2.0462 7.0684 7.8726 H 0 0 0 0 0 0 -0.7146 4.3798 8.5368 H 0 0 0 0 0 0 -0.6607 5.1674 6.9777 H 0 0 0 0 0 0 -3.1217 3.8387 9.4297 H 0 0 0 0 0 0 -4.1860 3.2718 8.1739 H 0 0 0 0 0 0 -2.4056 1.6362 7.3955 H 0 0 0 0 0 0 -1.3430 2.1897 8.6853 H 0 0 0 0 0 0 -2.8486 1.3765 9.0720 H 0 0 0 0 0 0 -4.1084 1.9731 5.1174 H 0 0 0 0 0 0 -3.0372 0.1327 3.8657 H 0 0 0 0 0 0 0.5266 2.5603 3.3929 H 0 0 0 0 0 0 -0.5842 4.3950 4.6497 H 0 0 0 0 0 0 0.3103 0.4930 2.2521 H 0 0 0 0 0 0 -0.3925 -2.4902 1.1657 H 0 0 0 0 0 0 0.7316 -2.7178 2.4909 H 0 0 0 0 0 0 3.4021 -0.5926 -1.9790 H 0 0 0 0 0 0 3.5605 -0.2212 -0.4038 H 0 0 0 0 0 0 3.4924 -5.2099 -3.2107 H 0 0 0 0 0 0 5.3048 -5.6994 -4.8711 H 0 0 0 0 0 0 7.4332 -4.3884 -4.7496 H 0 0 0 0 0 0 6.1049 -2.2220 -1.5049 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 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 M END > ZINC02656475 > -27.6979 > 8.24784e-05 > 1 $$$$ ZINC02658228 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.4371 4.7930 -0.7438 C 0 0 0 0 0 0 -3.4954 5.4250 -1.7467 C 0 0 0 0 0 0 -3.7284 5.2849 -3.1305 C 0 0 0 0 0 0 -2.8320 5.8481 -4.0593 C 0 0 0 0 0 0 -1.6992 6.5581 -3.6112 C 0 0 0 0 0 0 -1.4731 6.7053 -2.2266 C 0 0 0 0 0 0 -2.3676 6.1409 -1.2973 C 0 0 0 0 0 0 -0.6923 7.1109 -4.6052 C 0 0 0 0 0 0 0.2618 6.0926 -5.0176 N 0 0 0 0 0 0 0.0501 5.1666 -5.9626 C 0 0 0 0 0 0 -0.8815 5.2396 -6.7609 O 0 0 0 0 0 0 0.9984 3.9623 -6.0154 C 0 0 0 0 0 0 2.0388 4.0988 -5.0452 O 0 0 0 0 0 0 2.4211 3.0540 -4.2947 C 0 0 0 0 0 0 1.9217 1.9300 -4.3218 O 0 0 0 0 0 0 3.5438 3.4071 -3.3075 C 0 0 2 0 0 0 4.0177 4.3328 -3.6373 H 0 0 0 0 0 0 4.6103 2.2970 -3.2055 C 0 0 0 0 0 0 4.9973 2.2446 -1.7281 C 0 0 2 0 0 0 5.3351 1.2525 -1.4240 H 0 0 0 0 0 0 3.7445 2.6914 -0.9818 C 0 0 0 0 0 0 3.1020 3.6102 -1.9161 N 0 0 2 0 0 0 1.7594 4.5893 -1.4633 S 0 0 0 0 0 0 1.5701 5.5718 -2.5405 O 0 0 0 0 0 0 2.0174 5.0325 -0.0865 O 0 0 0 0 0 0 0.3808 3.4408 -1.4294 C 0 0 0 0 0 0 0.1695 2.6512 -0.2823 C 0 0 0 0 0 0 -0.9198 1.7579 -0.2405 C 0 0 0 0 0 0 -1.7920 1.6529 -1.3424 C 0 0 0 0 0 0 -1.5578 2.4327 -2.5060 C 0 0 0 0 0 0 -0.4860 3.3415 -2.5315 C 0 0 0 0 0 0 -2.3676 2.3310 -3.6135 O 0 0 0 0 0 0 -3.2020 1.1795 -3.6297 C 0 0 0 0 0 0 -3.8625 1.0065 -2.2531 C 0 0 0 0 0 0 -2.8586 0.7875 -1.2671 O 0 0 0 0 0 0 6.0155 3.1832 -1.4595 O 0 0 0 0 0 0 -5.3851 4.5206 -1.2082 H 0 0 0 0 0 0 -3.9876 3.8916 -0.3263 H 0 0 0 0 0 0 -4.6469 5.4841 0.0728 H 0 0 0 0 0 0 -4.5821 4.7290 -3.4893 H 0 0 0 0 0 0 -3.0019 5.7148 -5.1187 H 0 0 0 0 0 0 -0.5987 7.2327 -1.8723 H 0 0 0 0 0 0 -2.1761 6.2490 -0.2393 H 0 0 0 0 0 0 -0.1467 7.9404 -4.1545 H 0 0 0 0 0 0 -1.2167 7.5201 -5.4709 H 0 0 0 0 0 0 1.0300 5.9231 -4.3751 H 0 0 0 0 0 0 1.4427 3.9002 -7.0090 H 0 0 0 0 0 0 0.3901 3.0660 -5.8793 H 0 0 0 0 0 0 4.2087 1.3242 -3.4934 H 0 0 0 0 0 0 5.4676 2.4851 -3.8530 H 0 0 0 0 0 0 3.9516 3.1697 -0.0223 H 0 0 0 0 0 0 3.0784 1.8459 -0.8030 H 0 0 0 0 0 0 0.8360 2.7470 0.5623 H 0 0 0 0 0 0 -1.0961 1.1587 0.6407 H 0 0 0 0 0 0 -0.3311 3.9616 -3.3967 H 0 0 0 0 0 0 -2.6137 0.2992 -3.8925 H 0 0 0 0 0 0 -3.9601 1.3054 -4.4027 H 0 0 0 0 0 0 -4.5413 0.1537 -2.2617 H 0 0 0 0 0 0 -4.4522 1.8870 -1.9941 H 0 0 0 0 0 0 5.6213 4.0449 -1.4822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 35 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02658228 > 16_S_22_14_18_17 > 19_R_36_21_18_20 > -49.7066 > 0.000133446 > 1 > 16_S_22_14_18_17 > 19_R_36_21_18_20 > 22_S_23_16_21 $$$$ ZINC02660391 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.0764 -3.1463 1.3852 C 0 0 0 0 0 0 4.5717 -2.5605 0.0585 C 0 0 0 0 0 0 3.7682 -3.6072 -0.7666 C 0 0 0 0 0 0 2.4170 -2.9844 -0.8227 C 0 0 0 0 0 0 1.2566 -3.4754 -1.4423 C 0 0 0 0 0 0 0.0860 -2.6922 -1.3546 C 0 0 0 0 0 0 0.0959 -1.4567 -0.6627 C 0 0 0 0 0 0 1.2827 -0.9781 -0.0423 C 0 0 0 0 0 0 2.4362 -1.7788 -0.1448 C 0 0 0 0 0 0 3.6651 -1.4921 0.3807 O 0 0 0 0 0 0 1.3808 0.2086 0.6493 O 0 0 0 0 0 0 0.2177 1.0187 0.7335 C 0 0 0 0 0 0 0.5100 2.2904 1.5331 C 0 0 0 0 0 0 1.5886 2.4966 2.0888 O 0 0 0 0 0 0 -0.5363 3.1287 1.5529 O 0 0 0 0 0 0 -0.4234 4.3566 2.2704 C 0 0 0 0 0 0 -1.7148 5.1700 2.1378 C 0 0 0 0 0 0 -1.8429 6.2266 2.7507 O 0 0 0 0 0 0 -2.6741 4.6885 1.3350 N 0 0 0 0 0 0 -3.9707 5.3171 1.1083 C 0 0 0 0 0 0 -3.8679 6.5146 0.1481 C 0 0 0 0 0 0 -5.2207 7.1487 -0.1131 C 0 0 0 0 0 0 -5.9553 6.8074 -1.2700 C 0 0 0 0 0 0 -7.2150 7.3944 -1.5052 C 0 0 0 0 0 0 -7.7375 8.3172 -0.5786 C 0 0 0 0 0 0 -7.0093 8.6662 0.5744 C 0 0 0 0 0 0 -5.7495 8.0794 0.8078 C 0 0 0 0 0 0 -9.3278 9.0837 -0.8788 S 0 0 0 0 0 0 -9.6796 8.8984 -2.2926 O 0 0 0 0 0 0 -10.2591 8.7165 0.1949 O 0 0 0 0 0 0 -8.9947 10.7397 -0.6915 N 0 0 0 0 0 0 5.7220 -1.9527 -0.7571 C 0 0 0 0 0 0 5.7747 -3.9666 1.2191 H 0 0 0 0 0 0 5.5864 -2.3872 1.9789 H 0 0 0 0 0 0 4.2483 -3.5259 1.9845 H 0 0 0 0 0 0 3.7149 -4.5801 -0.2772 H 0 0 0 0 0 0 4.1622 -3.7433 -1.7741 H 0 0 0 0 0 0 1.2591 -4.4195 -1.9675 H 0 0 0 0 0 0 -0.8255 -3.0394 -1.8191 H 0 0 0 0 0 0 -0.8238 -0.8950 -0.6224 H 0 0 0 0 0 0 -0.5859 0.4715 1.2269 H 0 0 0 0 0 0 -0.1172 1.2983 -0.2658 H 0 0 0 0 0 0 -0.2338 4.1657 3.3284 H 0 0 0 0 0 0 0.4061 4.9531 1.8857 H 0 0 0 0 0 0 -2.4773 3.8069 0.8845 H 0 0 0 0 0 0 -4.6509 4.5697 0.6990 H 0 0 0 0 0 0 -4.3966 5.6343 2.0626 H 0 0 0 0 0 0 -3.2022 7.2746 0.5607 H 0 0 0 0 0 0 -3.4253 6.2034 -0.7989 H 0 0 0 0 0 0 -5.5587 6.0966 -1.9809 H 0 0 0 0 0 0 -7.7845 7.1415 -2.3880 H 0 0 0 0 0 0 -7.4269 9.3788 1.2712 H 0 0 0 0 0 0 -5.1921 8.3441 1.6959 H 0 0 0 0 0 0 -8.4887 11.0626 -1.5128 H 0 0 0 0 0 0 -9.8814 11.2303 -0.6007 H 0 0 0 0 0 0 5.3499 -1.4890 -1.6712 H 0 0 0 0 0 0 6.2395 -1.1802 -0.1877 H 0 0 0 0 0 0 6.4547 -2.7091 -1.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02660391 > -18.1753 > 7.29653e-05 > 1 $$$$ ZINC02660602 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 6.1276 -3.0249 0.8336 C 0 0 0 0 0 0 5.7520 -1.9096 1.8286 C 0 0 0 0 0 0 5.8070 -0.5506 1.2564 N 0 0 0 0 0 0 6.6467 0.3850 1.8991 C 0 0 0 0 0 0 8.0092 0.2834 1.8736 C 0 0 0 0 0 0 8.8218 1.1960 2.5479 N 0 0 0 0 0 0 8.2420 2.2204 3.3360 C 0 0 0 0 0 0 8.8857 3.0328 3.9927 O 0 0 0 0 0 0 6.8607 2.2944 3.3621 N 0 0 0 0 0 0 6.4631 3.0290 3.9267 H 0 0 0 0 0 0 5.9957 1.4450 2.6919 C 0 0 0 0 0 0 4.7779 1.6055 2.8088 O 0 0 0 0 0 0 10.2716 1.1278 2.5142 C 0 0 0 0 0 0 10.8743 -0.0039 3.3363 C 0 0 0 0 0 0 10.3565 -0.3400 4.6069 C 0 0 0 0 0 0 10.9211 -1.3972 5.3463 C 0 0 0 0 0 0 12.0081 -2.1222 4.8221 C 0 0 0 0 0 0 12.5341 -1.7856 3.5604 C 0 0 0 0 0 0 11.9703 -0.7279 2.8208 C 0 0 0 0 0 0 8.6377 -0.7410 1.1753 N 0 0 0 0 0 0 4.9873 -0.1055 0.2728 C 0 0 0 0 0 0 5.1462 0.9732 -0.3018 O 0 0 0 0 0 0 3.7383 -0.8883 -0.1327 C 0 0 0 0 0 0 1.9224 -0.3917 -1.7663 C 0 0 0 0 0 0 1.0225 0.7294 -2.3175 C 0 0 0 0 0 0 0.2474 1.3691 -1.2536 N 0 0 0 0 0 0 1.0319 1.8203 -0.1024 C 0 0 0 0 0 0 1.9071 0.6886 0.4567 C 0 0 0 0 0 0 -1.0750 1.6425 -1.3817 C 0 0 0 0 0 0 -1.6182 2.0127 -2.6343 C 0 0 0 0 0 0 -2.9918 2.2939 -2.7680 C 0 0 0 0 0 0 -3.8393 2.2041 -1.6483 C 0 0 0 0 0 0 -3.3116 1.8354 -0.3991 C 0 0 0 0 0 0 -1.9384 1.5576 -0.2653 C 0 0 0 0 0 0 -5.1703 2.4699 -1.7579 O 0 0 0 0 0 0 6.1871 -3.9843 1.3502 H 0 0 0 0 0 0 5.3958 -3.1460 0.0372 H 0 0 0 0 0 0 7.0979 -2.8564 0.3675 H 0 0 0 0 0 0 6.4375 -1.9714 2.6770 H 0 0 0 0 0 0 4.7697 -2.0998 2.2626 H 0 0 0 0 0 0 10.5276 1.0263 1.4586 H 0 0 0 0 0 0 10.6968 2.0839 2.8226 H 0 0 0 0 0 0 9.5331 0.2174 5.0286 H 0 0 0 0 0 0 10.5274 -1.6463 6.3213 H 0 0 0 0 0 0 12.4463 -2.9285 5.3930 H 0 0 0 0 0 0 13.3768 -2.3343 3.1644 H 0 0 0 0 0 0 12.3903 -0.4729 1.8581 H 0 0 0 0 0 0 8.1003 -1.5461 0.8931 H 0 0 0 0 0 0 9.5884 -0.9697 1.4436 H 0 0 0 0 0 0 3.3250 -1.4853 0.6800 H 0 0 0 0 0 0 4.0285 -1.5700 -0.9326 H 0 0 0 0 0 0 1.3063 -1.2334 -1.4446 H 0 0 0 0 0 0 2.5698 -0.7581 -2.5647 H 0 0 0 0 0 0 0.3619 0.3047 -3.0759 H 0 0 0 0 0 0 1.6222 1.4898 -2.8215 H 0 0 0 0 0 0 1.6610 2.6532 -0.4226 H 0 0 0 0 0 0 0.3998 2.2264 0.6885 H 0 0 0 0 0 0 1.2751 -0.0782 0.9081 H 0 0 0 0 0 0 2.5407 1.0850 1.2521 H 0 0 0 0 0 0 -0.9904 2.1073 -3.5072 H 0 0 0 0 0 0 -3.3833 2.5811 -3.7329 H 0 0 0 0 0 0 -3.9653 1.7643 0.4585 H 0 0 0 0 0 0 -1.5733 1.2625 0.7060 H 0 0 0 0 0 0 -5.4544 2.7385 -2.6187 H 0 0 0 0 0 0 2.7342 0.0882 -0.6219 N 0 3 0 0 0 0 3.3166 0.8485 -0.9639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02660602 > 11.4902 > 9.94892e-05 > 1 $$$$ ZINC02661789 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.5814 -6.4878 -1.0995 C 0 0 0 0 0 0 9.7404 -5.7148 -1.3023 C 0 0 0 0 0 0 10.6010 -5.4525 -0.2215 C 0 0 0 0 0 0 10.3300 -5.9790 1.0566 C 0 0 0 0 0 0 9.1725 -6.7589 1.2570 C 0 0 0 0 0 0 8.2918 -7.0065 0.1812 C 0 0 0 0 0 0 7.0109 -7.7871 0.4042 C 0 0 0 0 0 0 5.9407 -6.9120 1.0700 C 0 0 0 0 0 0 4.6209 -7.5232 1.0045 N 0 0 0 0 0 0 4.0710 -8.2923 1.9532 C 0 0 0 0 0 0 4.6933 -8.6587 2.9469 O 0 0 0 0 0 0 2.6067 -8.7198 1.7500 C 0 0 0 0 0 0 1.9076 -7.7918 0.9161 O 0 0 0 0 0 0 1.4997 -6.6049 1.4014 C 0 0 0 0 0 0 1.5780 -6.2385 2.5712 O 0 0 0 0 0 0 0.9898 -5.6672 0.3120 C 0 0 0 0 0 0 1.9489 -4.4731 0.1161 C 0 0 0 0 0 0 3.2215 -4.8235 -0.6682 C 0 0 0 0 0 0 3.3324 -5.9411 -1.1776 O 0 0 0 0 0 0 4.3026 -3.7998 -0.7429 C 0 0 0 0 0 0 4.2162 -2.5565 -0.0713 C 0 0 0 0 0 0 5.2893 -1.6447 -0.1187 C 0 0 0 0 0 0 6.4598 -1.9582 -0.8331 C 0 0 0 0 0 0 6.5395 -3.1815 -1.5457 C 0 0 0 0 0 0 5.4686 -4.0924 -1.4882 C 0 0 0 0 0 0 7.6545 -3.5118 -2.2818 O 0 0 0 0 0 0 8.5518 -2.4306 -2.5192 C 0 0 0 0 0 0 8.7524 -1.6282 -1.2244 C 0 0 0 0 0 0 7.5065 -1.0658 -0.8256 O 0 0 0 0 0 0 12.0525 -4.4428 -0.4980 S 0 0 0 0 0 0 11.6521 -3.1724 -1.1176 O 0 0 0 0 0 0 12.8927 -4.4748 0.7059 O 0 0 0 0 0 0 12.8968 -5.3169 -1.6849 N 0 0 0 0 0 0 7.9087 -6.6597 -1.9278 H 0 0 0 0 0 0 9.9648 -5.3006 -2.2745 H 0 0 0 0 0 0 11.0018 -5.7718 1.8771 H 0 0 0 0 0 0 8.9534 -7.1498 2.2410 H 0 0 0 0 0 0 7.2177 -8.6639 1.0198 H 0 0 0 0 0 0 6.6499 -8.1609 -0.5550 H 0 0 0 0 0 0 5.8812 -5.9550 0.5542 H 0 0 0 0 0 0 6.2177 -6.6826 2.1009 H 0 0 0 0 0 0 4.0369 -7.2854 0.2091 H 0 0 0 0 0 0 2.1121 -8.8371 2.7163 H 0 0 0 0 0 0 2.5963 -9.6978 1.2694 H 0 0 0 0 0 0 0.0077 -5.3054 0.6147 H 0 0 0 0 0 0 0.8495 -6.2172 -0.6193 H 0 0 0 0 0 0 2.2292 -4.0734 1.0909 H 0 0 0 0 0 0 1.4335 -3.6761 -0.4188 H 0 0 0 0 0 0 3.3437 -2.2837 0.5034 H 0 0 0 0 0 0 5.2264 -0.7057 0.4117 H 0 0 0 0 0 0 5.5568 -5.0298 -2.0188 H 0 0 0 0 0 0 9.5035 -2.8306 -2.8688 H 0 0 0 0 0 0 8.1599 -1.7924 -3.3122 H 0 0 0 0 0 0 9.1437 -2.2648 -0.4294 H 0 0 0 0 0 0 9.4738 -0.8262 -1.3805 H 0 0 0 0 0 0 13.6330 -4.7189 -2.0529 H 0 0 0 0 0 0 13.2963 -6.1463 -1.2516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02661789 > -47.9691 > 0.000128094 > 1 $$$$ ZINC02663356 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.4568 -8.3548 0.1301 C 0 0 0 0 0 0 -3.0803 -6.9029 -0.2273 C 0 0 1 0 0 0 -3.9504 -6.2761 -0.0628 H 0 0 0 0 0 0 -1.8909 -6.4524 0.5794 C 0 0 0 0 0 0 -0.6621 -6.8637 0.2558 N 0 0 0 0 0 0 0.1746 -6.2250 1.1282 N 0 0 0 0 0 0 -0.6103 -5.4795 1.9094 C 0 0 0 0 0 0 -1.9287 -5.6041 1.6343 N 0 0 0 0 0 0 -3.0631 -4.9975 2.3332 C 0 0 0 0 0 0 -4.0092 -4.2343 1.4184 C 0 0 0 0 0 0 -3.5286 -3.1951 0.5949 C 0 0 0 0 0 0 -4.4031 -2.5020 -0.2631 C 0 0 0 0 0 0 -5.7683 -2.8413 -0.2978 C 0 0 0 0 0 0 -6.2588 -3.8658 0.5340 C 0 0 0 0 0 0 -5.3838 -4.5570 1.3945 C 0 0 0 0 0 0 0.0282 -4.3968 3.1412 S 0 0 0 0 0 0 1.1030 -3.4134 2.0489 C 0 0 0 0 0 0 0.2857 -2.6475 1.0096 C 0 0 0 0 0 0 -0.0563 -3.2104 -0.0326 O 0 0 0 0 0 0 -0.1010 -1.4068 1.3514 N 0 0 0 0 0 0 -0.9675 -0.5435 0.6297 C 0 0 0 0 0 0 -1.7986 0.3331 1.3824 C 0 0 0 0 0 0 -2.7220 1.1968 0.7466 C 0 0 0 0 0 0 -2.7692 1.1562 -0.6542 C 0 0 0 0 0 0 -1.9478 0.3322 -1.3921 C 0 0 0 0 0 0 -1.0203 -0.5319 -0.7920 C 0 0 0 0 0 0 -2.2721 0.5494 -2.7331 N 0 0 0 0 0 0 -1.8244 0.1091 -3.5204 H 0 0 0 0 0 0 -3.2585 1.4553 -2.8199 C 0 0 0 0 0 0 -3.7949 1.8353 -3.8497 O 0 0 0 0 0 0 -3.5676 1.8412 -1.5721 N 0 0 0 0 0 0 -4.2717 2.5224 -1.3353 H 0 0 0 0 0 0 -3.2164 -7.5726 -2.6563 C 0 0 0 0 0 0 -2.6038 -5.2723 -2.0518 C 0 0 0 0 0 0 -3.6997 -8.4330 1.1908 H 0 0 0 0 0 0 -4.3333 -8.7017 -0.4178 H 0 0 0 0 0 0 -2.6350 -9.0474 -0.0595 H 0 0 0 0 0 0 -3.5968 -5.7887 2.8614 H 0 0 0 0 0 0 -2.7079 -4.3090 3.1000 H 0 0 0 0 0 0 -2.4886 -2.9145 0.6222 H 0 0 0 0 0 0 -4.0320 -1.6976 -0.8833 H 0 0 0 0 0 0 -6.4442 -2.2993 -0.9454 H 0 0 0 0 0 0 -7.3130 -4.1075 0.5237 H 0 0 0 0 0 0 -5.7813 -5.3289 2.0393 H 0 0 0 0 0 0 1.8134 -4.0679 1.5420 H 0 0 0 0 0 0 1.6927 -2.7227 2.6519 H 0 0 0 0 0 0 0.1614 -1.1023 2.2776 H 0 0 0 0 0 0 -1.7518 0.3361 2.4621 H 0 0 0 0 0 0 -3.3658 1.8510 1.3169 H 0 0 0 0 0 0 -0.3873 -1.1622 -1.3991 H 0 0 0 0 0 0 -4.2972 -7.4267 -2.6964 H 0 0 0 0 0 0 -2.8130 -7.3571 -3.6472 H 0 0 0 0 0 0 -3.0161 -8.6277 -2.4658 H 0 0 0 0 0 0 -2.0149 -4.6447 -1.3811 H 0 0 0 0 0 0 -2.1681 -5.1553 -3.0452 H 0 0 0 0 0 0 -3.6193 -4.8735 -2.0810 H 0 0 0 0 0 0 -2.5942 -6.6992 -1.6297 N 0 3 0 0 0 0 -1.6114 -6.9552 -1.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 57 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02663356 > 2_S_57_4_1_3 > -9.96101 > 0.000133632 > 1 > 2_S_57_4_1_3 $$$$ ZINC02663357 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.5742 -5.8464 -1.6268 C 0 0 0 0 0 0 -3.1772 -6.5873 -0.3319 C 0 0 2 0 0 0 -3.9187 -6.3961 0.4421 H 0 0 0 0 0 0 -1.8014 -6.1678 0.1225 C 0 0 0 0 0 0 -0.7094 -6.6823 -0.4511 N 0 0 0 0 0 0 0.3483 -6.1222 0.2120 N 0 0 0 0 0 0 -0.1828 -5.2995 1.1185 C 0 0 0 0 0 0 -1.5353 -5.3027 1.1313 N 0 0 0 0 0 0 -2.4228 -4.5944 2.0558 C 0 0 0 0 0 0 -3.5987 -3.9037 1.3861 C 0 0 0 0 0 0 -3.3768 -2.9024 0.4178 C 0 0 0 0 0 0 -4.4641 -2.2517 -0.1951 C 0 0 0 0 0 0 -5.7812 -2.5946 0.1628 C 0 0 0 0 0 0 -6.0096 -3.5816 1.1405 C 0 0 0 0 0 0 -4.9217 -4.2311 1.7558 C 0 0 0 0 0 0 0.7974 -4.3288 2.2130 S 0 0 0 0 0 0 1.5897 -3.2869 0.9501 C 0 0 0 0 0 0 0.5574 -2.4352 0.2163 C 0 0 0 0 0 0 -0.0159 -2.9019 -0.7664 O 0 0 0 0 0 0 0.2705 -1.2406 0.7614 N 0 0 0 0 0 0 -0.7429 -0.3255 0.3676 C 0 0 0 0 0 0 -1.3055 0.5014 1.3804 C 0 0 0 0 0 0 -2.3507 1.4109 1.0916 C 0 0 0 0 0 0 -2.7965 1.4652 -0.2365 C 0 0 0 0 0 0 -2.2395 0.6895 -1.2292 C 0 0 0 0 0 0 -1.1984 -0.2155 -0.9764 C 0 0 0 0 0 0 -2.9287 0.9974 -2.4046 N 0 0 0 0 0 0 -2.7423 0.5969 -3.3099 H 0 0 0 0 0 0 -3.8765 1.9122 -2.1478 C 0 0 0 0 0 0 -4.6748 2.3669 -2.9537 O 0 0 0 0 0 0 -3.8061 2.2156 -0.8422 N 0 0 0 0 0 0 -4.3991 2.8797 -0.3705 H 0 0 0 0 0 0 -3.0467 -8.8119 0.7855 C 0 0 0 0 0 0 -3.8843 -8.7051 -1.5202 C 0 0 0 0 0 0 -2.8781 -6.0499 -2.4420 H 0 0 0 0 0 0 -4.5811 -6.1008 -1.9580 H 0 0 0 0 0 0 -3.5641 -4.7680 -1.4784 H 0 0 0 0 0 0 -2.7699 -5.3035 2.8080 H 0 0 0 0 0 0 -1.8633 -3.8292 2.5940 H 0 0 0 0 0 0 -2.3730 -2.6264 0.1351 H 0 0 0 0 0 0 -4.2886 -1.4824 -0.9348 H 0 0 0 0 0 0 -6.6155 -2.0864 -0.3013 H 0 0 0 0 0 0 -7.0230 -3.8243 1.4293 H 0 0 0 0 0 0 -5.1159 -4.9674 2.5228 H 0 0 0 0 0 0 2.1150 -3.9180 0.2316 H 0 0 0 0 0 0 2.3412 -2.6524 1.4200 H 0 0 0 0 0 0 0.7575 -1.0210 1.6175 H 0 0 0 0 0 0 -0.9539 0.4309 2.3997 H 0 0 0 0 0 0 -2.7900 2.0276 1.8623 H 0 0 0 0 0 0 -0.7839 -0.8055 -1.7806 H 0 0 0 0 0 0 -4.0386 -8.7712 1.2387 H 0 0 0 0 0 0 -2.7904 -9.8617 0.6328 H 0 0 0 0 0 0 -2.3299 -8.4148 1.5061 H 0 0 0 0 0 0 -3.6877 -8.3199 -2.5216 H 0 0 0 0 0 0 -3.7067 -9.7808 -1.5667 H 0 0 0 0 0 0 -4.9400 -8.5504 -1.2911 H 0 0 0 0 0 0 -3.0119 -8.0671 -0.5007 N 0 3 0 0 0 0 -2.0537 -8.1358 -0.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 57 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02663357 > 2_R_57_4_1_3 > -5.15244 > 7.47176e-05 > 1 > 2_R_57_4_1_3 $$$$ ZINC02664902 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9298 -9.6893 -1.5124 C 0 0 0 0 0 0 1.6571 -9.0816 -2.6651 C 0 0 0 0 0 0 2.0913 -7.8188 -2.9674 C 0 0 0 0 0 0 2.7342 -7.8851 -4.2363 C 0 0 0 0 0 0 2.6406 -9.1929 -4.6214 C 0 0 0 0 0 0 1.9886 -9.9317 -3.6791 O 0 0 0 0 0 0 1.9290 -6.6174 -2.1442 C 0 0 0 0 0 0 1.8315 -6.6641 -0.8076 N 0 0 0 0 0 0 1.6895 -5.3563 -0.3663 N 0 0 0 0 0 0 1.7026 -4.5953 -1.4625 C 0 0 0 0 0 0 1.8495 -5.3403 -2.5685 N 0 0 0 0 0 0 1.8735 -4.8700 -3.8985 C 0 0 0 0 0 0 0.7748 -5.1098 -4.7512 C 0 0 0 0 0 0 0.8042 -4.6512 -6.0825 C 0 0 0 0 0 0 1.9287 -3.9521 -6.5631 C 0 0 0 0 0 0 3.0255 -3.7106 -5.7127 C 0 0 0 0 0 0 2.9995 -4.1688 -4.3812 C 0 0 0 0 0 0 1.5313 -2.8383 -1.4864 S 0 0 0 0 0 0 1.4333 -2.5349 0.3123 C 0 0 0 0 0 0 1.2783 -1.0651 0.7022 C 0 0 0 0 0 0 1.2449 -0.7449 1.8870 O 0 0 0 0 0 0 1.1779 -0.1667 -0.2859 N 0 0 0 0 0 0 1.0451 1.2734 -0.0991 C 0 0 0 0 0 0 -0.3854 1.6683 0.3049 C 0 0 0 0 0 0 -0.5346 3.1688 0.4685 C 0 0 0 0 0 0 -0.1491 3.7848 1.6792 C 0 0 0 0 0 0 -0.2788 5.1795 1.8345 C 0 0 0 0 0 0 -0.7908 5.9536 0.7761 C 0 0 0 0 0 0 -1.1827 5.3466 -0.4326 C 0 0 0 0 0 0 -1.0515 3.9517 -0.5870 C 0 0 0 0 0 0 -0.9744 7.7220 0.9898 S 0 0 0 0 0 0 0.3453 8.3304 1.1984 O 0 0 0 0 0 0 -1.8950 8.2270 -0.0372 O 0 0 0 0 0 0 -1.8072 7.8438 2.4663 N 0 0 0 0 0 0 0.0396 -9.1098 -1.2679 H 0 0 0 0 0 0 0.6191 -10.7101 -1.7348 H 0 0 0 0 0 0 1.5664 -9.7138 -0.6278 H 0 0 0 0 0 0 3.2062 -7.0913 -4.7958 H 0 0 0 0 0 0 2.9690 -9.7452 -5.4904 H 0 0 0 0 0 0 -0.0897 -5.6483 -4.3891 H 0 0 0 0 0 0 -0.0368 -4.8362 -6.7355 H 0 0 0 0 0 0 1.9496 -3.5999 -7.5849 H 0 0 0 0 0 0 3.8871 -3.1729 -6.0819 H 0 0 0 0 0 0 3.8441 -3.9809 -3.7334 H 0 0 0 0 0 0 2.3328 -2.9224 0.7920 H 0 0 0 0 0 0 0.5883 -3.0868 0.7256 H 0 0 0 0 0 0 1.2256 -0.5305 -1.2278 H 0 0 0 0 0 0 1.7582 1.6128 0.6551 H 0 0 0 0 0 0 1.3193 1.7691 -1.0307 H 0 0 0 0 0 0 -1.0997 1.3122 -0.4385 H 0 0 0 0 0 0 -0.6589 1.1870 1.2454 H 0 0 0 0 0 0 0.2485 3.1901 2.4902 H 0 0 0 0 0 0 0.0133 5.6643 2.7549 H 0 0 0 0 0 0 -1.5788 5.9546 -1.2332 H 0 0 0 0 0 0 -1.3490 3.4887 -1.5171 H 0 0 0 0 0 0 -2.7783 7.5830 2.3122 H 0 0 0 0 0 0 -1.7405 8.8072 2.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02664902 > -16.7711 > 5.24783e-05 > 1 $$$$ ZINC02665348 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.6976 7.6245 0.5674 C 0 0 0 0 0 0 3.3757 7.5014 -0.9326 C 0 0 1 0 0 0 2.3571 7.8565 -1.1006 H 0 0 0 0 0 0 4.2884 8.3254 -1.8591 C 0 0 0 0 0 0 4.1729 8.2099 -3.0804 O 0 0 0 0 0 0 5.1968 9.1413 -1.3057 N 0 0 0 0 0 0 6.0407 9.9148 -2.1023 N 0 0 0 0 0 0 3.5258 6.1317 -1.2880 O 0 0 0 0 0 0 2.3040 5.4314 -1.5061 C 0 0 1 0 0 0 1.6045 5.6877 -0.7093 H 0 0 0 0 0 0 1.7241 5.7699 -2.9082 C 0 0 1 0 0 0 1.6525 6.8496 -3.0449 H 0 0 0 0 0 0 2.6785 5.2275 -3.9971 C 0 0 1 0 0 0 3.6481 5.7315 -3.9413 H 0 0 0 0 0 0 2.8336 3.8451 -3.8229 O 0 0 0 0 0 0 3.4801 3.5079 -2.5989 C 0 0 1 0 0 0 4.4478 4.0096 -2.5376 H 0 0 0 0 0 0 2.5807 3.9264 -1.4355 C 0 0 1 0 0 0 1.6262 3.4052 -1.5198 H 0 0 0 0 0 0 3.1990 3.5585 -0.2066 O 0 0 0 0 0 0 3.5085 2.1956 -0.1092 C 0 0 2 0 0 0 4.1550 2.0931 0.7636 H 0 0 0 0 0 0 4.2488 1.7193 -1.2026 O 0 0 0 0 0 0 3.6976 2.0007 -2.4875 C 0 0 0 0 0 0 2.2477 1.3583 0.1123 C 0 0 0 0 0 0 1.1244 1.9116 0.7686 C 0 0 0 0 0 0 -0.0262 1.1339 1.0027 C 0 0 0 0 0 0 -0.0583 -0.2142 0.5999 C 0 0 0 0 0 0 1.0644 -0.7845 -0.0289 C 0 0 0 0 0 0 2.2134 -0.0039 -0.2627 C 0 0 0 0 0 0 2.0870 5.4893 -5.2280 O 0 0 0 0 0 0 2.9366 5.2316 -6.3366 C 0 0 0 0 0 0 2.2528 5.5375 -7.6562 C 0 0 0 0 0 0 2.6137 4.8276 -8.8206 C 0 0 0 0 0 0 1.9933 5.1211 -10.0512 C 0 0 0 0 0 0 1.0134 6.1302 -10.1233 C 0 0 0 0 0 0 0.6559 6.8473 -8.9651 C 0 0 0 0 0 0 1.2765 6.5534 -7.7350 C 0 0 0 0 0 0 0.3978 5.2080 -3.1334 N 0 0 0 0 0 0 -0.7161 5.5829 -2.5025 C 0 0 0 0 0 0 -0.7223 6.4200 -1.6041 O 0 0 0 0 0 0 -2.0113 4.9190 -2.9441 C 0 0 0 0 0 0 4.7133 7.2937 0.7873 H 0 0 0 0 0 0 3.5784 8.6485 0.9224 H 0 0 0 0 0 0 3.0213 6.9996 1.1511 H 0 0 0 0 0 0 5.2769 9.2053 -0.3012 H 0 0 0 0 0 0 6.8884 9.3850 -2.2979 H 0 0 0 0 0 0 5.5716 10.0593 -2.9976 H 0 0 0 0 0 0 2.7604 1.4620 -2.6322 H 0 0 0 0 0 0 4.3863 1.6555 -3.2584 H 0 0 0 0 0 0 1.1414 2.9432 1.0910 H 0 0 0 0 0 0 -0.8822 1.5717 1.4958 H 0 0 0 0 0 0 -0.9396 -0.8124 0.7810 H 0 0 0 0 0 0 1.0468 -1.8224 -0.3285 H 0 0 0 0 0 0 3.0737 -0.4541 -0.7372 H 0 0 0 0 0 0 3.8376 5.8434 -6.2697 H 0 0 0 0 0 0 3.2495 4.1862 -6.3301 H 0 0 0 0 0 0 3.3668 4.0546 -8.7721 H 0 0 0 0 0 0 2.2702 4.5729 -10.9400 H 0 0 0 0 0 0 0.5378 6.3560 -11.0668 H 0 0 0 0 0 0 -0.0929 7.6242 -9.0186 H 0 0 0 0 0 0 1.0027 7.1077 -6.8486 H 0 0 0 0 0 0 0.3464 4.5562 -3.9035 H 0 0 0 0 0 0 -2.8548 5.3210 -2.3823 H 0 0 0 0 0 0 -2.1908 5.0986 -4.0040 H 0 0 0 0 0 0 -1.9670 3.8438 -2.7709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 42 64 1 0 0 0 42 65 1 0 0 0 42 66 1 0 0 0 M END > ZINC02665348 > 2_S_8_4_1_3 > 9_S_8_18_11_10 > 11_S_39_13_9_12 > 13_R_15_31_11_14 > 16_R_15_18_24_17 > 18_S_20_16_9_19 > 21_S_20_23_25_22 > -3.05232 > 6.42677e-05 > 1 > 2_S_8_4_1_3 > 9_S_8_18_11_10 > 11_S_39_13_9_12 > 13_R_15_31_11_14 > 16_R_15_18_24_17 > 18_S_20_16_9_19 > 21_S_20_23_25_22 $$$$ ZINC02686580 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.3193 3.4659 4.7494 C 0 0 0 0 0 0 9.2160 2.4633 4.7591 C 0 0 0 0 0 0 8.1570 2.2839 3.9143 C 0 0 0 0 0 0 7.4699 1.1625 4.4658 C 0 0 0 0 0 0 8.0443 0.6804 5.5530 N 0 0 0 0 0 0 9.7530 1.3559 6.4967 H 0 0 0 0 0 0 9.1121 1.4847 5.7246 N 0 0 0 0 0 0 6.2965 0.5631 3.9665 N 0 0 0 0 0 0 5.5793 0.8850 2.8792 C 0 0 0 0 0 0 5.8361 1.8215 2.1218 O 0 0 0 0 0 0 4.3588 -0.0041 2.6097 C 0 0 0 0 0 0 3.8533 0.1370 1.2255 N 0 0 0 0 0 0 4.5623 -0.4881 0.1462 C 0 0 0 0 0 0 5.7254 -1.2787 0.3380 C 0 0 0 0 0 0 6.3787 -1.8707 -0.7598 C 0 0 0 0 0 0 5.8832 -1.6833 -2.0620 C 0 0 0 0 0 0 4.7335 -0.8984 -2.2629 C 0 0 0 0 0 0 4.0772 -0.3031 -1.1624 C 0 0 0 0 0 0 2.8586 0.5428 -1.3612 C 0 0 0 0 0 0 2.4689 0.7834 -2.5089 O 0 0 0 0 0 0 2.2322 0.9947 -0.2468 N 0 0 0 0 0 0 2.6991 0.8396 1.0273 C 0 0 0 0 0 0 2.0874 1.3318 1.9812 O 0 0 0 0 0 0 1.0093 1.8073 -0.4376 C 0 0 0 0 0 0 -0.2451 0.9337 -0.3385 C 0 0 0 0 0 0 -0.1598 -0.2934 -0.3129 O 0 0 0 0 0 0 -1.4177 1.5725 -0.2846 N 0 0 0 0 0 0 -2.7017 0.8900 -0.1859 C 0 0 0 0 0 0 -3.8590 1.8970 -0.1320 C 0 0 0 0 0 0 -5.2066 1.2099 -0.0278 C 0 0 0 0 0 0 -5.9142 0.8562 -1.1962 C 0 0 0 0 0 0 -7.1639 0.2139 -1.0987 C 0 0 0 0 0 0 -7.7101 -0.0776 0.1661 C 0 0 0 0 0 0 -7.0056 0.2726 1.3341 C 0 0 0 0 0 0 -5.7558 0.9148 1.2379 C 0 0 0 0 0 0 10.3107 4.0632 5.6612 H 0 0 0 0 0 0 11.2899 2.9762 4.6691 H 0 0 0 0 0 0 10.2173 4.1462 3.9035 H 0 0 0 0 0 0 7.9107 2.8660 3.0377 H 0 0 0 0 0 0 5.9694 -0.2137 4.5153 H 0 0 0 0 0 0 3.6158 0.2230 3.3754 H 0 0 0 0 0 0 4.6079 -1.0480 2.7969 H 0 0 0 0 0 0 6.1505 -1.4461 1.3146 H 0 0 0 0 0 0 7.2650 -2.4681 -0.6016 H 0 0 0 0 0 0 6.3845 -2.1366 -2.9054 H 0 0 0 0 0 0 4.3543 -0.7516 -3.2649 H 0 0 0 0 0 0 0.9930 2.3215 -1.3997 H 0 0 0 0 0 0 0.9428 2.6160 0.2921 H 0 0 0 0 0 0 -1.4141 2.5799 -0.3034 H 0 0 0 0 0 0 -2.8229 0.2227 -1.0415 H 0 0 0 0 0 0 -2.7088 0.2614 0.7068 H 0 0 0 0 0 0 -3.7379 2.5661 0.7211 H 0 0 0 0 0 0 -3.8530 2.5274 -1.0224 H 0 0 0 0 0 0 -5.5014 1.0725 -2.1711 H 0 0 0 0 0 0 -7.7030 -0.0569 -1.9950 H 0 0 0 0 0 0 -8.6682 -0.5714 0.2403 H 0 0 0 0 0 0 -7.4233 0.0468 2.3045 H 0 0 0 0 0 0 -5.2209 1.1764 2.1397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 39 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02686580 > -74.1475 > 6.07841e-05 > 1 $$$$ ZINC02688635 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3889 2.2432 0.8329 C 0 0 0 0 0 0 -0.8682 3.1409 1.8053 C 0 0 0 0 0 0 -1.9999 2.8133 2.5831 C 0 0 0 0 0 0 -2.6592 1.5864 2.3628 C 0 0 0 0 0 0 -2.1837 0.6894 1.3868 C 0 0 0 0 0 0 -1.0472 1.0142 0.6156 C 0 0 0 0 0 0 -0.5298 0.0422 -0.4398 C 0 0 0 0 0 0 -1.0334 0.3593 -1.8556 C 0 0 0 0 0 0 -0.5688 -0.2424 -2.8217 O 0 0 0 0 0 0 -1.9779 1.3011 -2.0034 N 0 0 0 0 0 0 -2.6173 1.6488 -3.2673 C 0 0 0 0 0 0 -1.6616 2.4129 -4.2062 C 0 0 0 0 0 0 -2.2578 2.6421 -5.6059 C 0 0 0 0 0 0 -0.7556 4.4929 -6.3307 C 0 0 0 0 0 0 0.2889 4.9165 -7.3809 C 0 0 0 0 0 0 -0.2793 4.7806 -8.6756 O 0 0 0 0 0 0 -0.6344 3.4410 -8.9865 C 0 0 0 0 0 0 -1.7122 2.9724 -7.9911 C 0 0 0 0 0 0 -2.4781 3.6666 3.5084 N 0 0 0 0 0 0 -1.9347 4.2880 4.6189 C 0 0 0 0 0 0 -2.5961 5.0808 5.3808 N 0 0 0 0 0 0 -1.7711 5.5810 6.4791 C 0 0 2 0 0 0 -2.2134 5.2665 7.4264 H 0 0 0 0 0 0 -1.7360 7.1158 6.4633 C 0 0 0 0 0 0 -0.1082 7.5565 7.1152 S 0 0 0 0 0 0 -0.1255 7.3679 8.5704 O 0 0 0 0 0 0 0.3714 8.7952 6.4915 O 0 0 0 0 0 0 0.7216 6.1337 6.3778 C 0 0 0 0 0 0 -0.3164 5.0032 6.4220 C 0 0 2 0 0 0 -0.1484 4.3977 7.3139 H 0 0 0 0 0 0 -0.2183 3.9314 4.9819 S 0 0 0 0 0 0 0.4893 2.5031 0.2592 H 0 0 0 0 0 0 -0.3556 4.0798 1.9604 H 0 0 0 0 0 0 -3.5241 1.3142 2.9516 H 0 0 0 0 0 0 -2.6928 -0.2533 1.2418 H 0 0 0 0 0 0 -0.8243 -0.9763 -0.1840 H 0 0 0 0 0 0 0.5608 0.0552 -0.4424 H 0 0 0 0 0 0 -2.3045 1.7394 -1.1505 H 0 0 0 0 0 0 -2.9683 0.7295 -3.7417 H 0 0 0 0 0 0 -3.5044 2.2475 -3.0566 H 0 0 0 0 0 0 -1.3946 3.3616 -3.7396 H 0 0 0 0 0 0 -0.7333 1.8500 -4.3115 H 0 0 0 0 0 0 -2.6680 1.6937 -5.9589 H 0 0 0 0 0 0 -3.0961 3.3400 -5.5577 H 0 0 0 0 0 0 -1.5958 5.1900 -6.3517 H 0 0 0 0 0 0 -0.3084 4.5682 -5.3390 H 0 0 0 0 0 0 1.1986 4.3187 -7.3001 H 0 0 0 0 0 0 0.5781 5.9570 -7.2278 H 0 0 0 0 0 0 0.2454 2.7957 -8.9542 H 0 0 0 0 0 0 -1.0195 3.4031 -10.0063 H 0 0 0 0 0 0 -1.9725 1.9334 -8.2017 H 0 0 0 0 0 0 -2.6210 3.5603 -8.1354 H 0 0 0 0 0 0 -3.4837 3.7351 3.4631 H 0 0 0 0 0 0 -1.7966 7.5240 5.4564 H 0 0 0 0 0 0 -2.5039 7.5776 7.0816 H 0 0 0 0 0 0 1.6297 5.9214 6.9387 H 0 0 0 0 0 0 0.9818 6.4153 5.3598 H 0 0 0 0 0 0 -1.2423 3.1100 -6.5872 N 0 3 0 0 0 0 -0.4486 2.4889 -6.4894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02688635 > 22_R_21_29_24_23 > 29_R_31_28_22_30 > -4.73236 > 9.07899e-05 > 1 > 22_R_21_29_24_23 > 29_R_31_28_22_30 $$$$ ZINC02689021 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -3.6587 -2.0201 0.7739 C 0 0 0 0 0 0 -3.2043 -1.7717 -0.5349 C 0 0 0 0 0 0 -1.9848 -1.0992 -0.7423 C 0 0 0 0 0 0 -1.2171 -0.6686 0.3623 C 0 0 0 0 0 0 -1.6716 -0.9284 1.6740 C 0 0 0 0 0 0 -2.8916 -1.6017 1.8773 C 0 0 0 0 0 0 0.0853 0.0768 0.1448 C 0 0 0 0 0 0 -0.9784 2.1846 -0.6518 C 0 0 0 0 0 0 -1.1202 3.7042 -0.4186 C 0 0 0 0 0 0 0.2086 4.3180 -0.3213 N 0 0 0 0 0 0 1.0040 3.7456 0.7727 C 0 0 0 0 0 0 1.2056 2.2400 0.5359 C 0 0 0 0 0 0 0.7600 5.1485 -1.2415 C 0 0 0 0 0 0 1.9605 5.4067 -1.2088 O 0 0 0 0 0 0 -0.1332 5.7654 -2.3364 C 0 0 0 0 0 0 0.6140 6.7168 -3.2609 C 0 0 0 0 0 0 0.7044 8.0907 -2.9514 C 0 0 0 0 0 0 1.3798 8.9714 -3.8186 C 0 0 0 0 0 0 1.9670 8.4927 -5.0087 C 0 0 0 0 0 0 1.8805 7.1160 -5.3126 C 0 0 0 0 0 0 1.2059 6.2346 -4.4474 C 0 0 0 0 0 0 2.6134 9.3577 -5.8160 N 0 0 0 0 0 0 2.7553 9.4508 -7.1899 C 0 0 0 0 0 0 2.3194 8.6212 -8.0822 N 0 0 0 0 0 0 2.5804 9.2285 -9.3758 C 0 0 2 0 0 0 1.7587 9.9178 -9.5940 H 0 0 0 0 0 0 2.7205 8.3294 -10.5930 C 0 0 0 0 0 0 3.5229 9.4612 -11.8012 S 0 0 0 0 0 0 2.5026 10.0126 -12.6999 O 0 0 0 0 0 0 4.7333 8.8090 -12.3134 O 0 0 0 0 0 0 4.0112 10.7682 -10.6066 C 0 0 0 0 0 0 3.8784 10.0253 -9.2869 C 0 0 1 0 0 0 4.7179 9.3329 -9.1888 H 0 0 0 0 0 0 3.7208 10.8848 -7.7256 S 0 0 0 0 0 0 -4.5923 -2.5434 0.9315 H 0 0 0 0 0 0 -3.7921 -2.1074 -1.3786 H 0 0 0 0 0 0 -1.6504 -0.9281 -1.7563 H 0 0 0 0 0 0 -1.0936 -0.6302 2.5376 H 0 0 0 0 0 0 -3.2403 -1.8087 2.8802 H 0 0 0 0 0 0 0.4770 -0.1203 -0.8552 H 0 0 0 0 0 0 0.8200 -0.3221 0.8472 H 0 0 0 0 0 0 -0.5751 2.0071 -1.6509 H 0 0 0 0 0 0 -1.9712 1.7319 -0.6327 H 0 0 0 0 0 0 -1.6580 3.8936 0.5123 H 0 0 0 0 0 0 -1.7470 4.1371 -1.1981 H 0 0 0 0 0 0 0.4832 3.9194 1.7157 H 0 0 0 0 0 0 1.9747 4.2324 0.8947 H 0 0 0 0 0 0 1.7529 1.8105 1.3771 H 0 0 0 0 0 0 1.8277 2.0923 -0.3498 H 0 0 0 0 0 0 -0.5666 4.9723 -2.9455 H 0 0 0 0 0 0 -0.9581 6.3043 -1.8692 H 0 0 0 0 0 0 0.2587 8.4797 -2.0475 H 0 0 0 0 0 0 1.4315 10.0195 -3.5611 H 0 0 0 0 0 0 2.3306 6.7259 -6.2144 H 0 0 0 0 0 0 1.1519 5.1878 -4.7061 H 0 0 0 0 0 0 2.9455 10.1542 -5.2941 H 0 0 0 0 0 0 1.7727 7.9792 -10.9977 H 0 0 0 0 0 0 3.3864 7.4851 -10.4241 H 0 0 0 0 0 0 3.3080 11.5935 -10.7042 H 0 0 0 0 0 0 5.0207 11.1066 -10.8322 H 0 0 0 0 0 0 -0.0930 1.5355 0.3594 N 0 3 0 0 0 0 -0.5788 1.6117 1.2425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 61 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 61 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 61 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 34 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02689021 > 25_R_24_32_27_26 > 32_S_34_31_25_33 > 24.2774 > 0.000113215 > 1 > 25_R_24_32_27_26 > 32_S_34_31_25_33 $$$$ ZINC02689023 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.7412 -1.4195 2.6422 C 0 0 0 0 0 0 -2.6774 -1.2567 1.2456 C 0 0 0 0 0 0 -1.5239 -0.7102 0.6512 C 0 0 0 0 0 0 -0.4302 -0.3202 1.4554 C 0 0 0 0 0 0 -0.4942 -0.4943 2.8556 C 0 0 0 0 0 0 -1.6494 -1.0416 3.4461 C 0 0 0 0 0 0 0.8052 0.2905 0.8231 C 0 0 0 0 0 0 -0.2677 2.4661 0.2539 C 0 0 0 0 0 0 -0.2161 3.9989 0.4368 C 0 0 0 0 0 0 1.1296 4.4978 0.1310 N 0 0 0 0 0 0 2.1663 3.8687 0.9598 C 0 0 0 0 0 0 2.1639 2.3478 0.7422 C 0 0 0 0 0 0 1.4492 5.2709 -0.9362 C 0 0 0 0 0 0 2.6120 5.3479 -1.3250 O 0 0 0 0 0 0 0.3409 6.0614 -1.6593 C 0 0 0 0 0 0 0.8824 7.1958 -2.5183 C 0 0 0 0 0 0 1.0602 8.4822 -1.9650 C 0 0 0 0 0 0 1.5499 9.5347 -2.7610 C 0 0 0 0 0 0 1.8594 9.3151 -4.1200 C 0 0 0 0 0 0 1.6872 8.0296 -4.6720 C 0 0 0 0 0 0 1.1966 6.9760 -3.8770 C 0 0 0 0 0 0 2.3462 10.3086 -4.8859 N 0 0 0 0 0 0 1.8471 11.5322 -5.2939 C 0 0 0 0 0 0 2.4797 12.3361 -6.0687 N 0 0 0 0 0 0 1.7022 13.5444 -6.3363 C 0 0 2 0 0 0 1.5006 13.6051 -7.4076 H 0 0 0 0 0 0 2.4996 14.7944 -5.9371 C 0 0 0 0 0 0 1.2549 15.9943 -5.4073 S 0 0 0 0 0 0 0.5913 16.5315 -6.6011 O 0 0 0 0 0 0 1.7954 16.8620 -4.3548 O 0 0 0 0 0 0 0.1715 14.7464 -4.6833 C 0 0 0 0 0 0 0.3220 13.5215 -5.5964 C 0 0 2 0 0 0 -0.4723 13.5340 -6.3441 H 0 0 0 0 0 0 0.2219 11.9742 -4.6868 S 0 0 0 0 0 0 -3.6253 -1.8462 3.0966 H 0 0 0 0 0 0 -3.5148 -1.5612 0.6322 H 0 0 0 0 0 0 -1.4930 -0.6036 -0.4244 H 0 0 0 0 0 0 0.3366 -0.2256 3.4931 H 0 0 0 0 0 0 -1.7002 -1.1829 4.5174 H 0 0 0 0 0 0 0.8641 0.0270 -0.2350 H 0 0 0 0 0 0 1.6801 -0.1557 1.3004 H 0 0 0 0 0 0 -0.1887 2.2256 -0.8083 H 0 0 0 0 0 0 -1.2445 2.1062 0.5815 H 0 0 0 0 0 0 -0.4603 4.2668 1.4664 H 0 0 0 0 0 0 -0.9971 4.4533 -0.1730 H 0 0 0 0 0 0 1.9688 4.1057 2.0066 H 0 0 0 0 0 0 3.1650 4.2677 0.7657 H 0 0 0 0 0 0 2.9030 1.8866 1.4000 H 0 0 0 0 0 0 2.4742 2.1261 -0.2814 H 0 0 0 0 0 0 -0.2372 5.3823 -2.2861 H 0 0 0 0 0 0 -0.3441 6.4920 -0.9284 H 0 0 0 0 0 0 0.8276 8.6737 -0.9277 H 0 0 0 0 0 0 1.6874 10.5139 -2.3246 H 0 0 0 0 0 0 1.9219 7.8438 -5.7106 H 0 0 0 0 0 0 1.0702 5.9983 -4.3183 H 0 0 0 0 0 0 3.1920 10.0272 -5.3591 H 0 0 0 0 0 0 3.1538 14.6167 -5.0855 H 0 0 0 0 0 0 3.0832 15.2210 -6.7509 H 0 0 0 0 0 0 -0.8418 15.1396 -4.6324 H 0 0 0 0 0 0 0.5397 14.5576 -3.6770 H 0 0 0 0 0 0 0.8197 1.7654 0.9972 N 0 3 0 0 0 0 0.6269 1.9143 1.9783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 61 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 61 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 61 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 34 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02689023 > 25_R_24_32_27_26 > 32_R_34_31_25_33 > 17.0137 > 6.69242e-05 > 1 > 25_R_24_32_27_26 > 32_R_34_31_25_33 $$$$ ZINC02693577 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 9.9570 8.8793 7.9085 C 0 0 0 0 0 0 9.2502 8.6915 6.6916 O 0 0 0 0 0 0 8.8610 7.4136 6.3557 C 0 0 0 0 0 0 9.1139 6.2678 7.1466 C 0 0 0 0 0 0 8.6755 4.9979 6.7251 C 0 0 0 0 0 0 7.9759 4.8418 5.5033 C 0 0 0 0 0 0 7.7280 5.9864 4.7125 C 0 0 0 0 0 0 8.1664 7.2561 5.1421 C 0 0 0 0 0 0 6.9813 5.8627 3.3956 C 0 0 0 0 0 0 5.4597 5.7977 3.6016 C 0 0 0 0 0 0 4.7522 5.6147 2.3398 N 0 0 0 0 0 0 4.4876 6.5852 1.4547 C 0 0 0 0 0 0 4.8351 7.7495 1.6333 O 0 0 0 0 0 0 3.7363 6.2077 0.1699 C 0 0 0 0 0 0 3.0889 4.8280 0.2319 C 0 0 0 0 0 0 1.7938 4.6742 0.7687 C 0 0 0 0 0 0 1.1987 3.3998 0.8327 C 0 0 0 0 0 0 1.8868 2.2636 0.3563 C 0 0 0 0 0 0 3.1851 2.4214 -0.1793 C 0 0 0 0 0 0 3.7802 3.6953 -0.2462 C 0 0 0 0 0 0 1.2908 1.0570 0.4477 N 0 0 0 0 0 0 1.3602 -0.1090 -0.2956 C 0 0 0 0 0 0 2.1120 -0.3470 -1.3214 N 0 0 0 0 0 0 1.9288 -1.7483 -1.6557 C 0 0 2 0 0 0 2.5913 -2.3353 -1.0120 H 0 0 0 0 0 0 2.1984 -2.2053 -3.0799 C 0 0 0 0 0 0 1.3626 -3.8441 -3.1085 S 0 0 0 0 0 0 2.3565 -4.9017 -2.8915 O 0 0 0 0 0 0 0.4371 -3.8777 -4.2468 O 0 0 0 0 0 0 0.3937 -3.6375 -1.5619 C 0 0 0 0 0 0 0.4839 -2.1339 -1.3554 C 0 0 1 0 0 0 -0.1747 -1.6407 -2.0744 H 0 0 0 0 0 0 0.1842 -1.3775 0.2378 S 0 0 0 0 0 0 7.5111 3.6302 5.0355 O 0 0 0 0 0 0 7.7857 2.4633 5.7965 C 0 0 0 0 0 0 10.1932 9.9367 8.0273 H 0 0 0 0 0 0 9.3576 8.5770 8.7683 H 0 0 0 0 0 0 10.8988 8.3290 7.9114 H 0 0 0 0 0 0 9.6422 6.3357 8.0846 H 0 0 0 0 0 0 8.8896 4.1560 7.3644 H 0 0 0 0 0 0 7.9685 8.1281 4.5354 H 0 0 0 0 0 0 7.3320 4.9733 2.8707 H 0 0 0 0 0 0 7.2372 6.7097 2.7574 H 0 0 0 0 0 0 5.1077 6.7033 4.0997 H 0 0 0 0 0 0 5.2081 4.9640 4.2577 H 0 0 0 0 0 0 4.4164 4.6891 2.1128 H 0 0 0 0 0 0 4.4338 6.2537 -0.6669 H 0 0 0 0 0 0 2.9722 6.9616 -0.0231 H 0 0 0 0 0 0 1.2519 5.5348 1.1353 H 0 0 0 0 0 0 0.2041 3.3121 1.2453 H 0 0 0 0 0 0 3.7369 1.5678 -0.5463 H 0 0 0 0 0 0 4.7716 3.7950 -0.6652 H 0 0 0 0 0 0 0.5652 1.0767 1.1470 H 0 0 0 0 0 0 3.2543 -2.3290 -3.3136 H 0 0 0 0 0 0 1.7274 -1.5671 -3.8258 H 0 0 0 0 0 0 0.8889 -4.2048 -0.7759 H 0 0 0 0 0 0 -0.6175 -4.0092 -1.7149 H 0 0 0 0 0 0 7.3244 2.5136 6.7836 H 0 0 0 0 0 0 7.3721 1.5948 5.2840 H 0 0 0 0 0 0 8.8590 2.3012 5.9051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 33 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02693577 > 24_R_23_31_26_25 > 31_S_33_30_24_32 > -36.0911 > 5.28885e-05 > 1 > 24_R_23_31_26_25 > 31_S_33_30_24_32 $$$$ ZINC02693579 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.9079 2.5285 -10.1375 C 0 0 0 0 0 0 -2.4082 2.0848 -8.8848 O 0 0 0 0 0 0 -2.5238 2.9286 -7.8022 C 0 0 0 0 0 0 -3.1124 4.2144 -7.8511 C 0 0 0 0 0 0 -3.1905 5.0089 -6.6913 C 0 0 0 0 0 0 -2.6811 4.5391 -5.4558 C 0 0 0 0 0 0 -2.0897 3.2565 -5.4096 C 0 0 0 0 0 0 -2.0180 2.4641 -6.5740 C 0 0 0 0 0 0 -1.5315 2.7150 -4.1050 C 0 0 0 0 0 0 -2.6335 2.1310 -3.2068 C 0 0 0 0 0 0 -2.1004 1.6742 -1.9288 N 0 0 0 0 0 0 -1.4660 0.5112 -1.7273 C 0 0 0 0 0 0 -1.2708 -0.2949 -2.6327 O 0 0 0 0 0 0 -0.9636 0.1935 -0.3111 C 0 0 0 0 0 0 -1.3561 1.2429 0.7244 C 0 0 0 0 0 0 -0.5121 2.3459 0.9736 C 0 0 0 0 0 0 -0.8788 3.3174 1.9239 C 0 0 0 0 0 0 -2.0865 3.1900 2.6431 C 0 0 0 0 0 0 -2.9313 2.0896 2.3910 C 0 0 0 0 0 0 -2.5661 1.1182 1.4394 C 0 0 0 0 0 0 -2.4590 4.1194 3.5426 N 0 0 0 0 0 0 -1.9043 4.5881 4.7197 C 0 0 0 0 0 0 -2.4639 5.4673 5.4692 N 0 0 0 0 0 0 -1.6545 5.7554 6.6513 C 0 0 2 0 0 0 -2.2249 5.4899 7.5435 H 0 0 0 0 0 0 -1.3328 7.2548 6.7285 C 0 0 0 0 0 0 0.2842 7.3439 7.5324 S 0 0 0 0 0 0 0.1037 7.0808 8.9652 O 0 0 0 0 0 0 1.0371 8.5034 7.0405 O 0 0 0 0 0 0 0.8956 5.8322 6.7595 C 0 0 0 0 0 0 -0.3329 4.9154 6.6693 C 0 0 2 0 0 0 -0.3522 4.2572 7.5391 H 0 0 0 0 0 0 -0.3209 3.8965 5.1892 S 0 0 0 0 0 0 -2.7326 5.2607 -4.2812 O 0 0 0 0 0 0 -3.2902 6.5661 -4.3159 C 0 0 0 0 0 0 -3.9811 2.7186 -10.0937 H 0 0 0 0 0 0 -2.3935 3.4292 -10.4753 H 0 0 0 0 0 0 -2.7410 1.7538 -10.8857 H 0 0 0 0 0 0 -3.5146 4.6159 -8.7680 H 0 0 0 0 0 0 -3.6511 5.9802 -6.7793 H 0 0 0 0 0 0 -1.5697 1.4818 -6.5306 H 0 0 0 0 0 0 -1.0027 3.5152 -3.5859 H 0 0 0 0 0 0 -0.7833 1.9519 -4.3242 H 0 0 0 0 0 0 -3.1394 1.3088 -3.7169 H 0 0 0 0 0 0 -3.3926 2.8882 -3.0087 H 0 0 0 0 0 0 -2.2161 2.2735 -1.1237 H 0 0 0 0 0 0 -1.3537 -0.7806 -0.0140 H 0 0 0 0 0 0 0.1218 0.0944 -0.3420 H 0 0 0 0 0 0 0.4191 2.4542 0.4352 H 0 0 0 0 0 0 -0.2254 4.1599 2.1013 H 0 0 0 0 0 0 -3.8595 1.9735 2.9323 H 0 0 0 0 0 0 -3.2200 0.2760 1.2607 H 0 0 0 0 0 0 -3.4131 4.4103 3.3916 H 0 0 0 0 0 0 -1.2247 7.7067 5.7441 H 0 0 0 0 0 0 -2.0534 7.8291 7.3076 H 0 0 0 0 0 0 1.7082 5.4258 7.3580 H 0 0 0 0 0 0 1.2722 6.1107 5.7772 H 0 0 0 0 0 0 -2.7360 7.2188 -4.9920 H 0 0 0 0 0 0 -4.3397 6.5435 -4.6123 H 0 0 0 0 0 0 -3.2391 7.0051 -3.3197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 33 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02693579 > 24_R_23_31_26_25 > 31_R_33_30_24_32 > -44.0304 > 0.000100727 > 1 > 24_R_23_31_26_25 > 31_R_33_30_24_32 $$$$ ZINC02700316 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.6086 -2.5551 1.4316 C 0 0 0 0 0 0 -5.9709 -1.1687 0.9182 C 0 0 0 0 0 0 -5.0799 -0.2219 0.5141 C 0 0 0 0 0 0 -5.5396 1.1670 0.0476 C 0 0 2 0 0 0 -5.0654 1.9058 0.6957 H 0 0 0 0 0 0 -6.9788 1.3075 0.2390 N 0 0 0 0 0 0 -7.8344 0.3660 0.6308 C 0 0 0 0 0 0 -9.0877 0.7745 0.7078 N 0 0 0 0 0 0 -8.9178 2.0831 0.3369 C 0 0 0 0 0 0 -7.6684 2.4561 0.0488 N 0 0 0 0 0 0 -7.3377 -0.8980 0.9161 N 0 0 0 0 0 0 -5.1156 1.4392 -1.4005 C 0 0 0 0 0 0 -5.9400 1.0855 -2.4902 C 0 0 0 0 0 0 -5.4979 1.2827 -3.8105 C 0 0 0 0 0 0 -4.2080 1.8081 -4.0655 C 0 0 0 0 0 0 -3.3678 2.1453 -2.9820 C 0 0 0 0 0 0 -3.8392 1.9828 -1.6569 C 0 0 0 0 0 0 -2.1063 2.6122 -3.2868 O 0 0 0 0 0 0 -1.1285 2.5944 -2.2562 C 0 0 0 0 0 0 -3.6926 1.9953 -5.3293 O 0 0 0 0 0 0 -4.4921 1.6418 -6.4551 C 0 0 0 0 0 0 -3.6905 1.9117 -7.7294 C 0 0 0 0 0 0 -4.1129 1.5778 -8.8296 O 0 0 0 0 0 0 -2.5177 2.5193 -7.5919 N 0 0 0 0 0 0 -3.6439 -0.4491 0.5984 C 0 0 0 0 0 0 -2.9248 -0.0005 1.4895 O 0 0 0 0 0 0 -3.2030 -1.1648 -0.4473 N 0 0 0 0 0 0 -1.8657 -1.3835 -0.8567 C 0 0 0 0 0 0 -0.7864 -1.5039 0.0488 C 0 0 0 0 0 0 0.5180 -1.7142 -0.4343 C 0 0 0 0 0 0 0.7470 -1.8119 -1.8189 C 0 0 0 0 0 0 -0.3280 -1.7058 -2.7222 C 0 0 0 0 0 0 -1.6461 -1.4948 -2.2474 C 0 0 0 0 0 0 -2.7515 -1.3856 -3.0669 O 0 0 0 0 0 0 -2.5336 -1.2332 -4.4620 C 0 0 0 0 0 0 -4.9496 -2.4811 2.2983 H 0 0 0 0 0 0 -6.4886 -3.1238 1.7345 H 0 0 0 0 0 0 -5.0926 -3.1291 0.6609 H 0 0 0 0 0 0 -9.7403 2.7815 0.2784 H 0 0 0 0 0 0 -8.0061 -1.5823 1.2383 H 0 0 0 0 0 0 -6.9187 0.6586 -2.3246 H 0 0 0 0 0 0 -6.1649 1.0065 -4.6122 H 0 0 0 0 0 0 -3.2150 2.2382 -0.8141 H 0 0 0 0 0 0 -0.1522 2.8233 -2.6827 H 0 0 0 0 0 0 -1.3393 3.3469 -1.4956 H 0 0 0 0 0 0 -1.0591 1.6127 -1.7841 H 0 0 0 0 0 0 -4.7600 0.5847 -6.4280 H 0 0 0 0 0 0 -5.4077 2.2344 -6.4826 H 0 0 0 0 0 0 -2.2303 2.7617 -6.6528 H 0 0 0 0 0 0 -1.9615 2.7222 -8.4048 H 0 0 0 0 0 0 -3.8899 -1.3713 -1.1576 H 0 0 0 0 0 0 -0.9445 -1.4373 1.1154 H 0 0 0 0 0 0 1.3414 -1.8014 0.2599 H 0 0 0 0 0 0 1.7489 -1.9745 -2.1892 H 0 0 0 0 0 0 -0.1157 -1.7947 -3.7763 H 0 0 0 0 0 0 -2.0908 -2.1290 -4.8985 H 0 0 0 0 0 0 -3.4895 -1.0662 -4.9576 H 0 0 0 0 0 0 -1.8982 -0.3719 -4.6747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02700316 > 4_R_6_3_12_5 > 3.07998 > 0.00017351 > 1 > 4_R_6_3_12_5 $$$$ ZINC02700318 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.6488 1.6854 2.6134 C 0 0 0 0 0 0 5.9244 1.5790 1.2788 C 0 0 0 0 0 0 4.7993 2.2656 0.9377 C 0 0 0 0 0 0 4.1606 2.1218 -0.4514 C 0 0 1 0 0 0 4.1392 3.1126 -0.9082 H 0 0 0 0 0 0 5.0006 1.2880 -1.3038 N 0 0 0 0 0 0 6.0958 0.6201 -0.9485 C 0 0 0 0 0 0 6.6516 -0.0657 -1.9307 N 0 0 0 0 0 0 5.7906 0.2624 -2.9455 C 0 0 0 0 0 0 4.7831 1.0772 -2.6227 N 0 0 0 0 0 0 6.5294 0.7174 0.3660 N 0 0 0 0 0 0 2.7242 1.5942 -0.3544 C 0 0 0 0 0 0 2.4432 0.2111 -0.3672 C 0 0 0 0 0 0 1.1238 -0.2486 -0.2072 C 0 0 0 0 0 0 0.0642 0.6670 0.0012 C 0 0 0 0 0 0 0.3384 2.0517 0.0367 C 0 0 0 0 0 0 1.6637 2.5057 -0.1683 C 0 0 0 0 0 0 -0.7233 2.8962 0.2857 O 0 0 0 0 0 0 -0.4288 4.2227 0.7006 C 0 0 0 0 0 0 -1.2458 0.2907 0.2016 O 0 0 0 0 0 0 -1.5676 -1.0978 0.2039 C 0 0 0 0 0 0 -3.0647 -1.2533 0.4759 C 0 0 0 0 0 0 -3.5693 -2.3564 0.6466 O 0 0 0 0 0 0 -3.7920 -0.1432 0.5224 N 0 0 0 0 0 0 4.2056 3.2420 1.8404 C 0 0 0 0 0 0 4.3529 4.4585 1.7355 O 0 0 0 0 0 0 3.4385 2.6453 2.7653 N 0 0 0 0 0 0 2.5124 3.2438 3.6530 C 0 0 0 0 0 0 2.6963 4.5271 4.2174 C 0 0 0 0 0 0 1.7273 5.0590 5.0876 C 0 0 0 0 0 0 0.5787 4.3101 5.4019 C 0 0 0 0 0 0 0.3996 3.0263 4.8518 C 0 0 0 0 0 0 1.3690 2.4799 3.9748 C 0 0 0 0 0 0 1.2691 1.2289 3.3998 O 0 0 0 0 0 0 0.0249 0.5505 3.4934 C 0 0 0 0 0 0 7.5493 1.0708 2.6419 H 0 0 0 0 0 0 6.9478 2.7174 2.8043 H 0 0 0 0 0 0 6.0018 1.3628 3.4302 H 0 0 0 0 0 0 5.9111 -0.1105 -3.9525 H 0 0 0 0 0 0 7.3783 0.2233 0.5980 H 0 0 0 0 0 0 3.2362 -0.5109 -0.4987 H 0 0 0 0 0 0 0.9544 -1.3138 -0.2329 H 0 0 0 0 0 0 1.8947 3.5600 -0.1493 H 0 0 0 0 0 0 -1.3479 4.7109 1.0238 H 0 0 0 0 0 0 0.2647 4.2364 1.5435 H 0 0 0 0 0 0 -0.0140 4.8121 -0.1178 H 0 0 0 0 0 0 -1.3357 -1.5518 -0.7606 H 0 0 0 0 0 0 -1.0144 -1.6261 0.9816 H 0 0 0 0 0 0 -3.3076 0.7329 0.3771 H 0 0 0 0 0 0 -4.7817 -0.2008 0.6916 H 0 0 0 0 0 0 3.3238 1.6477 2.6619 H 0 0 0 0 0 0 3.5749 5.1138 3.9919 H 0 0 0 0 0 0 1.8684 6.0418 5.5139 H 0 0 0 0 0 0 -0.1647 4.7188 6.0712 H 0 0 0 0 0 0 -0.4891 2.4777 5.1223 H 0 0 0 0 0 0 0.0757 -0.3719 2.9157 H 0 0 0 0 0 0 -0.2069 0.2791 4.5238 H 0 0 0 0 0 0 -0.7886 1.1510 3.0830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC02700318 > 4_S_6_3_12_5 > 3.07998 > 5.69675e-05 > 1 > 4_S_6_3_12_5 $$$$ ZINC02712483 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.9365 8.6295 -3.5176 C 0 0 0 0 0 0 9.9884 7.6151 -2.5439 C 0 0 0 0 0 0 8.7985 7.1211 -1.9741 C 0 0 0 0 0 0 7.5412 7.6341 -2.3686 C 0 0 0 0 0 0 7.5030 8.6563 -3.3453 C 0 0 0 0 0 0 8.6918 9.1499 -3.9175 C 0 0 0 0 0 0 6.3971 7.1588 -1.8192 N 0 0 0 0 0 0 5.2202 8.0050 -1.6003 C 0 0 0 0 0 0 4.5502 7.7258 -0.2427 C 0 0 0 0 0 0 4.2889 6.2898 -0.0842 N 0 0 0 0 0 0 5.5212 5.4971 -0.1903 C 0 0 0 0 0 0 6.1770 5.7341 -1.5608 C 0 0 0 0 0 0 3.0336 5.7902 0.0096 C 0 0 0 0 0 0 2.0419 6.5196 0.0312 O 0 0 0 0 0 0 2.8415 4.2712 0.0910 C 0 0 0 0 0 0 1.1114 3.7241 0.2098 S 0 0 0 0 0 0 1.3495 1.9324 0.2466 C 0 0 0 0 0 0 0.1189 1.2820 0.3325 N 0 0 0 0 0 0 -0.7267 1.8272 0.3485 H 0 0 0 0 0 0 -0.0281 -0.0565 0.3585 C 0 0 0 0 0 0 -1.1512 -0.5573 0.3450 O 0 0 0 0 0 0 1.2397 -0.8074 0.3528 C 0 0 0 0 0 0 2.4076 -0.1317 0.2475 C 0 0 0 0 0 0 2.4589 1.2587 0.1953 N 0 0 0 0 0 0 3.6591 -0.7098 0.2078 N 0 0 0 0 0 0 1.2357 -2.1992 0.3797 N 0 0 0 0 0 0 0.7197 -2.9491 1.3616 C 0 0 0 0 0 0 0.2752 -2.4966 2.4162 O 0 0 0 0 0 0 0.7663 -4.4043 1.1198 C 0 0 0 0 0 0 0.3224 -5.4470 1.8863 C 0 0 0 0 0 0 0.6261 -6.6393 1.1710 C 0 0 0 0 0 0 1.2367 -6.2392 0.0165 C 0 0 0 0 0 0 1.3332 -4.8813 -0.0305 O 0 0 0 0 0 0 10.8488 9.0089 -3.9553 H 0 0 0 0 0 0 10.9418 7.2174 -2.2286 H 0 0 0 0 0 0 8.8669 6.3585 -1.2137 H 0 0 0 0 0 0 6.5600 9.0619 -3.6794 H 0 0 0 0 0 0 8.6461 9.9272 -4.6661 H 0 0 0 0 0 0 4.5081 7.8338 -2.4090 H 0 0 0 0 0 0 5.4931 9.0605 -1.6409 H 0 0 0 0 0 0 3.6505 8.3366 -0.1506 H 0 0 0 0 0 0 5.2080 8.0499 0.5646 H 0 0 0 0 0 0 6.2048 5.8137 0.5989 H 0 0 0 0 0 0 5.3789 4.4287 -0.0376 H 0 0 0 0 0 0 5.5298 5.3450 -2.3483 H 0 0 0 0 0 0 7.1013 5.1614 -1.6315 H 0 0 0 0 0 0 3.3744 3.8914 0.9627 H 0 0 0 0 0 0 3.2782 3.8124 -0.7962 H 0 0 0 0 0 0 3.7797 -1.6347 0.5949 H 0 0 0 0 0 0 4.4624 -0.1096 0.3221 H 0 0 0 0 0 0 1.6521 -2.6752 -0.4027 H 0 0 0 0 0 0 -0.1651 -5.3475 2.8459 H 0 0 0 0 0 0 0.4214 -7.6591 1.4638 H 0 0 0 0 0 0 1.6432 -6.7635 -0.8370 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC02712483 > -32.0676 > 0.000114205 > 1 $$$$ ZINC02712542 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.0022 14.2888 -1.0471 C 0 0 0 0 0 0 6.7873 13.5627 0.1532 O 0 0 0 0 0 0 6.4897 12.2182 0.0650 C 0 0 0 0 0 0 6.3760 11.5198 -1.1631 C 0 0 0 0 0 0 6.0686 10.1476 -1.1809 C 0 0 0 0 0 0 5.8705 9.4530 0.0264 C 0 0 0 0 0 0 5.9816 10.1397 1.2520 C 0 0 0 0 0 0 6.2916 11.5231 1.2810 C 0 0 0 0 0 0 6.4137 12.2531 2.4457 O 0 0 0 0 0 0 6.2534 11.5837 3.6866 C 0 0 0 0 0 0 5.5307 7.9752 0.0026 C 0 0 0 0 0 0 4.0206 7.7377 -0.1661 C 0 0 0 0 0 0 3.6892 6.3167 -0.1570 N 0 0 0 0 0 0 3.8548 5.4887 -1.1979 C 0 0 0 0 0 0 4.3367 5.8621 -2.2636 O 0 0 0 0 0 0 3.4455 4.0283 -1.0202 C 0 0 0 0 0 0 2.0916 3.7658 0.1672 S 0 0 0 0 0 0 1.9608 1.9616 0.1072 C 0 0 0 0 0 0 0.9416 1.5203 0.9510 N 0 0 0 0 0 0 0.3910 2.1916 1.4586 H 0 0 0 0 0 0 0.5995 0.2274 1.1103 C 0 0 0 0 0 0 -0.3697 -0.0730 1.8048 O 0 0 0 0 0 0 1.4397 -0.7216 0.3586 C 0 0 0 0 0 0 2.3998 -0.2426 -0.4663 C 0 0 0 0 0 0 2.6617 1.1193 -0.5883 N 0 0 0 0 0 0 3.2368 -1.0129 -1.2459 N 0 0 0 0 0 0 1.2017 -2.0913 0.4328 N 0 0 0 0 0 0 1.2446 -2.8227 1.5537 C 0 0 0 0 0 0 1.5953 -2.3878 2.6504 O 0 0 0 0 0 0 0.8863 -4.2439 1.3801 C 0 0 0 0 0 0 0.8102 -5.2591 2.2940 C 0 0 0 0 0 0 0.4198 -6.4257 1.5783 C 0 0 0 0 0 0 0.2862 -6.0394 0.2750 C 0 0 0 0 0 0 0.5688 -4.7143 0.1351 O 0 0 0 0 0 0 7.8482 13.8901 -1.6084 H 0 0 0 0 0 0 6.1131 14.2866 -1.6790 H 0 0 0 0 0 0 7.2293 15.3263 -0.8025 H 0 0 0 0 0 0 6.5199 12.0155 -2.1101 H 0 0 0 0 0 0 5.9837 9.6306 -2.1267 H 0 0 0 0 0 0 5.8235 9.5859 2.1638 H 0 0 0 0 0 0 6.3963 12.2962 4.4989 H 0 0 0 0 0 0 5.2508 11.1662 3.7876 H 0 0 0 0 0 0 6.9922 10.7908 3.8105 H 0 0 0 0 0 0 5.8882 7.5080 0.9209 H 0 0 0 0 0 0 6.0812 7.5040 -0.8135 H 0 0 0 0 0 0 3.6689 8.1932 -1.0942 H 0 0 0 0 0 0 3.4754 8.2251 0.6427 H 0 0 0 0 0 0 3.2682 5.9358 0.6774 H 0 0 0 0 0 0 4.3201 3.4616 -0.6999 H 0 0 0 0 0 0 3.1461 3.6266 -1.9891 H 0 0 0 0 0 0 3.4081 -1.9735 -0.9865 H 0 0 0 0 0 0 4.0201 -0.5606 -1.6951 H 0 0 0 0 0 0 0.9928 -2.5679 -0.4282 H 0 0 0 0 0 0 1.0122 -5.1584 3.3510 H 0 0 0 0 0 0 0.2560 -7.4199 1.9687 H 0 0 0 0 0 0 0.0105 -6.5540 -0.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC02712542 > -49.7685 > 0.000115269 > 1 $$$$ ZINC02712627 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.2276 10.3043 -0.7125 C 0 0 0 0 0 0 0.2012 9.6369 0.0050 O 0 0 0 0 0 0 0.4017 8.3227 0.3743 C 0 0 0 0 0 0 1.5823 7.5973 0.0790 C 0 0 0 0 0 0 1.7211 6.2571 0.4842 C 0 0 0 0 0 0 0.6772 5.6128 1.1839 C 0 0 0 0 0 0 -0.4911 6.3399 1.4935 C 0 0 0 0 0 0 -0.6405 7.6904 1.0908 C 0 0 0 0 0 0 -1.7637 8.4457 1.3587 O 0 0 0 0 0 0 -2.8114 7.8572 2.1142 C 0 0 0 0 0 0 0.8075 4.1871 1.6379 C 0 0 0 0 0 0 0.2556 3.8185 2.6747 O 0 0 0 0 0 0 1.4798 3.3983 0.7868 N 0 0 0 0 0 0 1.7880 2.0331 0.8292 C 0 0 0 0 0 0 1.8255 1.2107 1.9151 C 0 0 0 0 0 0 2.1663 -0.1363 1.8056 N 0 0 0 0 0 0 2.4711 -0.6268 0.6452 C 0 0 0 0 0 0 2.4653 0.1779 -0.4921 N 0 0 0 0 0 0 2.7118 -0.2235 -1.3811 H 0 0 0 0 0 0 2.1527 1.4866 -0.4812 C 0 0 0 0 0 0 2.1903 2.1547 -1.5149 O 0 0 0 0 0 0 2.9498 -2.3189 0.2200 S 0 0 0 0 0 0 2.8327 -3.1053 1.8564 C 0 0 0 0 0 0 3.2300 -4.5789 1.8644 C 0 0 0 0 0 0 2.6363 -5.3721 2.5896 O 0 0 0 0 0 0 4.2429 -4.9512 1.0743 N 0 0 0 0 0 0 4.7394 -6.3130 0.9703 C 0 0 0 0 0 0 5.9832 -6.3792 0.1038 C 0 0 0 0 0 0 6.0313 -7.2499 -1.0053 C 0 0 0 0 0 0 7.1843 -7.3048 -1.8128 C 0 0 0 0 0 0 8.2941 -6.4911 -1.5139 C 0 0 0 0 0 0 8.2518 -5.6231 -0.4059 C 0 0 0 0 0 0 7.0991 -5.5672 0.4015 C 0 0 0 0 0 0 1.5779 1.5518 3.2230 N 0 0 0 0 0 0 1.4299 9.8158 -1.6666 H 0 0 0 0 0 0 0.9099 11.3247 -0.9263 H 0 0 0 0 0 0 2.1484 10.3615 -0.1306 H 0 0 0 0 0 0 2.4024 8.0507 -0.4554 H 0 0 0 0 0 0 2.6418 5.7376 0.2601 H 0 0 0 0 0 0 -1.2690 5.8333 2.0448 H 0 0 0 0 0 0 -3.2407 6.9974 1.5983 H 0 0 0 0 0 0 -2.4679 7.5529 3.1038 H 0 0 0 0 0 0 -3.6076 8.5884 2.2530 H 0 0 0 0 0 0 1.7325 3.8209 -0.0949 H 0 0 0 0 0 0 3.4696 -2.5704 2.5614 H 0 0 0 0 0 0 1.8088 -3.0110 2.2204 H 0 0 0 0 0 0 4.6752 -4.2581 0.4829 H 0 0 0 0 0 0 4.9805 -6.6976 1.9632 H 0 0 0 0 0 0 3.9545 -6.9539 0.5648 H 0 0 0 0 0 0 5.1852 -7.8785 -1.2438 H 0 0 0 0 0 0 7.2179 -7.9727 -2.6616 H 0 0 0 0 0 0 9.1789 -6.5355 -2.1326 H 0 0 0 0 0 0 9.1057 -5.0028 -0.1736 H 0 0 0 0 0 0 7.0771 -4.9047 1.2551 H 0 0 0 0 0 0 1.3678 0.8234 3.8875 H 0 0 0 0 0 0 1.0358 2.4081 3.3621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02712627 > -65.6424 > 8.23187e-05 > 1 $$$$ ZINC02712629 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 15.7102 -5.2233 -9.7998 C 0 0 0 0 0 0 16.4306 -4.6091 -8.7427 O 0 0 0 0 0 0 15.7222 -3.9765 -7.7419 C 0 0 0 0 0 0 14.3077 -3.9025 -7.7098 C 0 0 0 0 0 0 13.6476 -3.2425 -6.6570 C 0 0 0 0 0 0 14.3891 -2.6525 -5.6099 C 0 0 0 0 0 0 15.7978 -2.7106 -5.6507 C 0 0 0 0 0 0 16.4725 -3.3720 -6.7069 C 0 0 0 0 0 0 17.8463 -3.4669 -6.7924 O 0 0 0 0 0 0 18.6325 -2.8333 -5.7948 C 0 0 0 0 0 0 13.7073 -1.9316 -4.4825 C 0 0 0 0 0 0 14.2577 -0.9714 -3.9438 O 0 0 0 0 0 0 12.5439 -2.4805 -4.1028 N 0 0 0 0 0 0 11.6366 -2.1330 -3.0946 C 0 0 0 0 0 0 11.4862 -0.9289 -2.4744 C 0 0 0 0 0 0 10.5214 -0.7248 -1.4896 N 0 0 0 0 0 0 9.7311 -1.6969 -1.1570 C 0 0 0 0 0 0 9.8333 -2.9413 -1.7751 N 0 0 0 0 0 0 9.2043 -3.6788 -1.5056 H 0 0 0 0 0 0 10.7307 -3.2282 -2.7358 C 0 0 0 0 0 0 10.7571 -4.3395 -3.2653 O 0 0 0 0 0 0 8.4031 -1.7083 0.0719 S 0 0 0 0 0 0 8.5361 -0.0064 0.7024 C 0 0 0 0 0 0 7.4986 0.3479 1.7649 C 0 0 0 0 0 0 7.7823 1.1370 2.6617 O 0 0 0 0 0 0 6.2898 -0.2159 1.6650 N 0 0 0 0 0 0 5.1979 0.0249 2.5939 C 0 0 0 0 0 0 3.9221 -0.6637 2.1444 C 0 0 0 0 0 0 3.1866 -1.4613 3.0603 C 0 0 0 0 0 0 1.9984 -2.1143 2.6589 C 0 0 0 0 0 0 1.5743 -1.9446 1.3318 C 0 0 0 0 0 0 2.2828 -1.1675 0.4397 C 0 0 0 0 0 0 3.4643 -0.5079 0.8122 C 0 0 0 0 0 0 1.6571 -1.1712 -0.7642 O 0 0 0 0 0 0 0.5175 -1.9768 -0.6015 C 0 0 0 0 0 0 0.4809 -2.4612 0.7166 O 0 0 0 0 0 0 12.1942 0.2234 -2.7174 N 0 0 0 0 0 0 15.0584 -6.0161 -9.4305 H 0 0 0 0 0 0 15.1182 -4.4946 -10.3550 H 0 0 0 0 0 0 16.4146 -5.6752 -10.4980 H 0 0 0 0 0 0 13.7035 -4.3418 -8.4881 H 0 0 0 0 0 0 12.5684 -3.1872 -6.6719 H 0 0 0 0 0 0 16.3453 -2.2373 -4.8495 H 0 0 0 0 0 0 18.4425 -3.2578 -4.8081 H 0 0 0 0 0 0 19.6880 -2.9850 -6.0202 H 0 0 0 0 0 0 18.4529 -1.7576 -5.7683 H 0 0 0 0 0 0 12.3100 -3.3587 -4.5429 H 0 0 0 0 0 0 8.4360 0.6947 -0.1266 H 0 0 0 0 0 0 9.5336 0.1379 1.1197 H 0 0 0 0 0 0 6.1269 -0.8757 0.9198 H 0 0 0 0 0 0 5.0097 1.0974 2.6736 H 0 0 0 0 0 0 5.4888 -0.3201 3.5877 H 0 0 0 0 0 0 3.5320 -1.5779 4.0776 H 0 0 0 0 0 0 1.4318 -2.7240 3.3471 H 0 0 0 0 0 0 3.9962 0.1039 0.0985 H 0 0 0 0 0 0 0.5579 -2.8146 -1.2985 H 0 0 0 0 0 0 -0.3785 -1.3868 -0.7987 H 0 0 0 0 0 0 13.0981 0.0988 -3.1798 H 0 0 0 0 0 0 12.1864 0.9580 -2.0270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02712629 > -56.0876 > 9.54301e-05 > 1 $$$$ ZINC02712629 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 17.0858 -5.9042 -8.8665 C 0 0 0 0 0 0 17.3245 -4.6623 -8.2226 O 0 0 0 0 0 0 16.3301 -4.1284 -7.4291 C 0 0 0 0 0 0 15.0738 -4.7502 -7.2229 C 0 0 0 0 0 0 14.1037 -4.1511 -6.3985 C 0 0 0 0 0 0 14.3753 -2.9232 -5.7563 C 0 0 0 0 0 0 15.6189 -2.2948 -5.9753 C 0 0 0 0 0 0 16.6025 -2.8897 -6.8041 C 0 0 0 0 0 0 17.8379 -2.3250 -7.0461 O 0 0 0 0 0 0 18.1338 -1.0655 -6.4621 C 0 0 0 0 0 0 13.3507 -2.2586 -4.8833 C 0 0 0 0 0 0 13.2877 -1.0304 -4.8285 O 0 0 0 0 0 0 12.6095 -3.1080 -4.1557 N 0 0 0 0 0 0 11.6126 -2.8858 -3.1899 C 0 0 0 0 0 0 10.7285 -1.8482 -3.1378 C 0 0 0 0 0 0 9.7859 -1.8313 -2.1253 N 0 0 0 0 0 0 9.7517 -2.8440 -1.1748 C 0 0 0 0 0 0 10.5593 -3.8564 -1.1854 N 0 0 0 0 0 0 9.0912 -1.1047 -2.1471 H 0 0 0 0 0 0 11.5266 -3.9665 -2.1867 C 0 0 0 0 0 0 12.2812 -4.9399 -2.2279 O 0 0 0 0 0 0 8.4539 -2.6115 0.0862 S 0 0 0 0 0 0 7.7365 -0.9776 -0.2899 C 0 0 0 0 0 0 6.6429 -0.5184 0.6746 C 0 0 0 0 0 0 6.0030 0.4924 0.4029 O 0 0 0 0 0 0 6.4512 -1.2321 1.7945 N 0 0 0 0 0 0 5.3746 -1.0772 2.7713 C 0 0 0 0 0 0 3.9824 -0.8813 2.1868 C 0 0 0 0 0 0 3.4625 -1.8261 1.2619 C 0 0 0 0 0 0 2.1702 -1.6652 0.7119 C 0 0 0 0 0 0 1.4242 -0.5461 1.1125 C 0 0 0 0 0 0 1.9234 0.3725 2.0122 C 0 0 0 0 0 0 3.2030 0.2363 2.5731 C 0 0 0 0 0 0 1.0034 1.3472 2.2246 O 0 0 0 0 0 0 -0.0965 1.0190 1.4151 C 0 0 0 0 0 0 0.1754 -0.1772 0.7307 O 0 0 0 0 0 0 10.7283 -0.8445 -4.0837 N 0 0 0 0 0 0 16.9025 -6.6999 -8.1434 H 0 0 0 0 0 0 16.2444 -5.8397 -9.5576 H 0 0 0 0 0 0 17.9662 -6.1825 -9.4456 H 0 0 0 0 0 0 14.8270 -5.6891 -7.6933 H 0 0 0 0 0 0 13.1478 -4.6406 -6.2779 H 0 0 0 0 0 0 15.7982 -1.3478 -5.4888 H 0 0 0 0 0 0 18.1195 -1.1179 -5.3727 H 0 0 0 0 0 0 19.1348 -0.7571 -6.7633 H 0 0 0 0 0 0 17.4373 -0.2961 -6.7981 H 0 0 0 0 0 0 12.9041 -4.0708 -4.2050 H 0 0 0 0 0 0 7.3061 -0.9965 -1.2914 H 0 0 0 0 0 0 8.5258 -0.2255 -0.2781 H 0 0 0 0 0 0 7.0608 -2.0275 1.9187 H 0 0 0 0 0 0 5.6221 -0.2320 3.4152 H 0 0 0 0 0 0 5.3564 -1.9582 3.4134 H 0 0 0 0 0 0 4.0601 -2.6765 0.9685 H 0 0 0 0 0 0 1.7670 -2.3751 0.0054 H 0 0 0 0 0 0 3.5748 0.9730 3.2692 H 0 0 0 0 0 0 -0.2707 1.8196 0.6953 H 0 0 0 0 0 0 -0.9837 0.8922 2.0364 H 0 0 0 0 0 0 11.6198 -0.7455 -4.5802 H 0 0 0 0 0 0 10.3299 0.0594 -3.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 37 1 0 0 0 15 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02712629 > -18.6136 > 8.16389e-05 > 1 $$$$ ZINC02712629 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 15.7679 -5.0571 -9.8806 C 0 0 0 0 0 0 16.4845 -4.3676 -8.8680 O 0 0 0 0 0 0 15.8495 -4.1049 -7.6718 C 0 0 0 0 0 0 14.5049 -4.4621 -7.4035 C 0 0 0 0 0 0 13.9170 -4.1604 -6.1613 C 0 0 0 0 0 0 14.6602 -3.4869 -5.1676 C 0 0 0 0 0 0 16.0043 -3.1480 -5.4263 C 0 0 0 0 0 0 16.6057 -3.4475 -6.6740 C 0 0 0 0 0 0 17.9116 -3.1304 -6.9858 O 0 0 0 0 0 0 18.7240 -2.5389 -5.9833 C 0 0 0 0 0 0 14.0580 -3.1642 -3.8329 C 0 0 0 0 0 0 14.7401 -3.1455 -2.8105 O 0 0 0 0 0 0 12.7626 -2.8355 -3.8524 N 0 0 0 0 0 0 11.9429 -2.4173 -2.7671 C 0 0 0 0 0 0 10.9048 -1.5141 -3.0325 C 0 0 0 0 0 0 10.0263 -1.1288 -2.1123 N 0 0 0 0 0 0 10.1914 -1.6521 -0.9019 C 0 0 0 0 0 0 11.1270 -2.5024 -0.5148 N 0 0 0 0 0 0 13.7285 -3.6985 -1.5765 H 0 0 0 0 0 0 12.0110 -2.9002 -1.4375 C 0 0 0 0 0 0 12.9406 -3.8113 -1.0460 O 0 0 0 0 0 0 9.0525 -1.1574 0.3690 S 0 0 0 0 0 0 7.7427 -0.3577 -0.6165 C 0 0 0 0 0 0 6.5152 0.0663 0.1837 C 0 0 0 0 0 0 5.5801 0.6114 -0.3944 O 0 0 0 0 0 0 6.5307 -0.1655 1.5044 N 0 0 0 0 0 0 5.4347 -0.0000 2.4568 C 0 0 0 0 0 0 4.0711 -0.4881 1.9864 C 0 0 0 0 0 0 3.9185 -1.8189 1.5129 C 0 0 0 0 0 0 2.6595 -2.2934 1.0791 C 0 0 0 0 0 0 1.5725 -1.4075 1.1356 C 0 0 0 0 0 0 1.7148 -0.1154 1.5972 C 0 0 0 0 0 0 2.9535 0.3804 2.0336 C 0 0 0 0 0 0 0.5165 0.5196 1.5479 O 0 0 0 0 0 0 -0.3911 -0.4151 1.0232 C 0 0 0 0 0 0 0.2807 -1.6246 0.7808 O 0 0 0 0 0 0 10.7360 -0.9902 -4.2509 N 0 0 0 0 0 0 15.4561 -6.0470 -9.5450 H 0 0 0 0 0 0 14.8941 -4.4914 -10.2064 H 0 0 0 0 0 0 16.4141 -5.1923 -10.7478 H 0 0 0 0 0 0 13.9029 -4.9762 -8.1366 H 0 0 0 0 0 0 12.8961 -4.4647 -5.9797 H 0 0 0 0 0 0 16.5596 -2.6504 -4.6453 H 0 0 0 0 0 0 18.8094 -3.1827 -5.1068 H 0 0 0 0 0 0 19.7282 -2.3875 -6.3790 H 0 0 0 0 0 0 18.3389 -1.5640 -5.6819 H 0 0 0 0 0 0 12.3310 -2.7725 -4.7624 H 0 0 0 0 0 0 7.4155 -1.0445 -1.3976 H 0 0 0 0 0 0 8.1524 0.5219 -1.1132 H 0 0 0 0 0 0 7.3781 -0.5936 1.8505 H 0 0 0 0 0 0 5.3731 1.0576 2.7169 H 0 0 0 0 0 0 5.6897 -0.5287 3.3756 H 0 0 0 0 0 0 4.7738 -2.4773 1.4763 H 0 0 0 0 0 0 2.5341 -3.3012 0.7132 H 0 0 0 0 0 0 3.0415 1.3979 2.3834 H 0 0 0 0 0 0 -0.8057 -0.0349 0.0888 H 0 0 0 0 0 0 -1.1992 -0.5812 1.7363 H 0 0 0 0 0 0 11.5763 -0.7701 -4.7604 H 0 0 0 0 0 0 10.0418 -0.2581 -4.2821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02712629 > -178.102 > 8.24223e-05 > 1 $$$$ ZINC02712630 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.0760 10.1634 -1.4152 C 0 0 0 0 0 0 -0.3560 9.6312 -0.1726 O 0 0 0 0 0 0 0.0492 8.3596 0.1771 C 0 0 0 0 0 0 0.8791 7.5500 -0.6373 C 0 0 0 0 0 0 1.2538 6.2594 -0.2205 C 0 0 0 0 0 0 0.7973 5.7492 1.0147 C 0 0 0 0 0 0 -0.0144 6.5616 1.8337 C 0 0 0 0 0 0 -0.3968 7.8631 1.4236 C 0 0 0 0 0 0 -1.1953 8.6964 2.1798 O 0 0 0 0 0 0 -1.6250 8.2482 3.4562 C 0 0 0 0 0 0 1.1945 4.3798 1.4866 C 0 0 0 0 0 0 1.3277 4.1583 2.6901 O 0 0 0 0 0 0 1.2932 3.4682 0.5079 N 0 0 0 0 0 0 1.6052 2.1034 0.5355 C 0 0 0 0 0 0 2.2646 1.4088 1.5050 C 0 0 0 0 0 0 2.5178 0.0434 1.3876 N 0 0 0 0 0 0 2.1317 -0.5899 0.3247 C 0 0 0 0 0 0 1.4700 0.0796 -0.7025 N 0 0 0 0 0 0 1.1840 -0.4315 -1.5204 H 0 0 0 0 0 0 1.1860 1.3947 -0.6772 C 0 0 0 0 0 0 0.6221 1.9382 -1.6274 O 0 0 0 0 0 0 2.3313 -2.3406 -0.0870 S 0 0 0 0 0 0 3.1577 -2.9308 1.4221 C 0 0 0 0 0 0 3.5138 -4.4143 1.3907 C 0 0 0 0 0 0 3.3992 -5.0944 2.4064 O 0 0 0 0 0 0 3.9651 -4.9192 0.2342 N 0 0 0 0 0 0 4.3423 -6.3140 0.0297 C 0 0 0 0 0 0 5.7402 -6.6183 0.5932 C 0 0 0 0 0 0 6.1497 -8.0561 0.3399 C 0 0 0 0 0 0 5.7425 -9.0717 1.2303 C 0 0 0 0 0 0 6.1153 -10.4093 0.9955 C 0 0 0 0 0 0 6.8961 -10.7362 -0.1301 C 0 0 0 0 0 0 7.3040 -9.7247 -1.0211 C 0 0 0 0 0 0 6.9315 -8.3865 -0.7873 C 0 0 0 0 0 0 2.7842 1.9077 2.6751 N 0 0 0 0 0 0 -0.2789 9.5608 -2.2523 H 0 0 0 0 0 0 -0.3318 11.1669 -1.5363 H 0 0 0 0 0 0 1.1630 10.2425 -1.4588 H 0 0 0 0 0 0 1.2476 7.9002 -1.5887 H 0 0 0 0 0 0 1.9034 5.6746 -0.8560 H 0 0 0 0 0 0 -0.3372 6.1585 2.7819 H 0 0 0 0 0 0 -2.2243 9.0275 3.9267 H 0 0 0 0 0 0 -2.2483 7.3567 3.3768 H 0 0 0 0 0 0 -0.7786 8.0425 4.1130 H 0 0 0 0 0 0 0.9979 3.7755 -0.4076 H 0 0 0 0 0 0 4.0706 -2.3571 1.5839 H 0 0 0 0 0 0 2.5082 -2.7394 2.2773 H 0 0 0 0 0 0 4.0115 -4.2987 -0.5597 H 0 0 0 0 0 0 3.6000 -6.9702 0.4892 H 0 0 0 0 0 0 4.3201 -6.5246 -1.0399 H 0 0 0 0 0 0 6.4813 -5.9508 0.1521 H 0 0 0 0 0 0 5.7634 -6.4334 1.6685 H 0 0 0 0 0 0 5.1422 -8.8275 2.0957 H 0 0 0 0 0 0 5.8022 -11.1845 1.6799 H 0 0 0 0 0 0 7.1825 -11.7625 -0.3092 H 0 0 0 0 0 0 7.9036 -9.9757 -1.8840 H 0 0 0 0 0 0 7.2492 -7.6175 -1.4765 H 0 0 0 0 0 0 2.9992 1.2704 3.4261 H 0 0 0 0 0 0 2.3926 2.7994 2.9884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02712630 > -60.1495 > 8.80566e-05 > 1 $$$$ ZINC02860445 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 7.1744 -3.5386 -0.1999 C 0 0 0 0 0 0 5.7408 -3.0498 -0.2169 C 0 0 0 0 0 0 4.6817 -3.9675 -0.3678 C 0 0 0 0 0 0 3.3488 -3.5142 -0.3863 C 0 0 0 0 0 0 3.0597 -2.1422 -0.2553 C 0 0 0 0 0 0 4.1265 -1.2148 -0.1041 C 0 0 0 0 0 0 5.4616 -1.6739 -0.0873 C 0 0 0 0 0 0 3.8202 0.2333 0.0376 C 0 0 0 0 0 0 4.6849 1.1070 0.1099 O 0 0 0 0 0 0 2.3875 0.5342 0.0585 C 0 0 0 0 0 0 1.4703 -0.4097 -0.1125 C 0 0 0 0 0 0 1.7379 -1.7442 -0.2850 O 0 0 0 0 0 0 0.1641 0.2042 -0.1318 C 0 0 0 0 0 0 -0.9219 -0.3509 -0.2843 O 0 0 0 0 0 0 0.3645 1.5369 -0.0001 N 0 0 0 0 0 0 1.7790 1.8984 0.1929 C 0 0 1 0 0 0 2.1213 2.5322 -0.6266 H 0 0 0 0 0 0 2.0385 2.5535 1.5450 C 0 0 0 0 0 0 1.6641 1.9041 2.7419 C 0 0 0 0 0 0 1.8041 2.5573 3.9791 C 0 0 0 0 0 0 2.3153 3.8753 4.0377 C 0 0 0 0 0 0 2.7480 4.4933 2.8482 C 0 0 0 0 0 0 2.6096 3.8408 1.6080 C 0 0 0 0 0 0 2.4047 4.5997 5.2035 O 0 0 0 0 0 0 1.4788 4.2605 6.2382 C 0 0 0 0 0 0 1.2231 5.4877 7.1136 C 0 0 0 0 0 0 0.3113 5.5032 7.9326 O 0 0 0 0 0 0 2.0210 6.5353 6.9457 N 0 0 0 0 0 0 -0.6788 2.5667 0.0449 C 0 0 0 0 0 0 -1.3561 2.7191 1.4016 C 0 0 0 0 0 0 -2.2698 1.7395 1.8740 C 0 0 0 0 0 0 -2.8788 1.8695 3.1436 C 0 0 0 0 0 0 -2.5550 2.9963 3.9156 C 0 0 0 0 0 0 -1.6760 3.9551 3.4597 C 0 0 0 0 0 0 -1.0602 3.8505 2.2028 C 0 0 0 0 0 0 -1.5389 4.9294 4.3949 O 0 0 0 0 0 0 -2.3836 4.5637 5.4575 C 0 0 0 0 0 0 -3.0010 3.3388 5.1509 O 0 0 0 0 0 0 7.5772 -3.5585 -1.2128 H 0 0 0 0 0 0 7.8021 -2.8849 0.4066 H 0 0 0 0 0 0 7.2385 -4.5447 0.2156 H 0 0 0 0 0 0 4.8860 -5.0237 -0.4709 H 0 0 0 0 0 0 2.5412 -4.2224 -0.5029 H 0 0 0 0 0 0 6.2712 -0.9658 0.0270 H 0 0 0 0 0 0 1.2257 0.9171 2.7205 H 0 0 0 0 0 0 1.4860 2.0392 4.8712 H 0 0 0 0 0 0 3.1584 5.4916 2.8839 H 0 0 0 0 0 0 2.9180 4.3483 0.7055 H 0 0 0 0 0 0 0.5176 3.9391 5.8358 H 0 0 0 0 0 0 1.8778 3.4519 6.8514 H 0 0 0 0 0 0 2.7318 6.4677 6.2321 H 0 0 0 0 0 0 1.8761 7.3634 7.4979 H 0 0 0 0 0 0 -0.2532 3.5229 -0.2616 H 0 0 0 0 0 0 -1.4442 2.3314 -0.6967 H 0 0 0 0 0 0 -2.5101 0.8799 1.2650 H 0 0 0 0 0 0 -3.5721 1.1276 3.5108 H 0 0 0 0 0 0 -0.3641 4.6089 1.8769 H 0 0 0 0 0 0 -3.1459 5.3312 5.5960 H 0 0 0 0 0 0 -1.8073 4.4678 6.3788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02860445 > 16_S_15_10_18_17 > 3.3596 > 0.000124547 > 1 > 16_S_15_10_18_17 $$$$ ZINC02860446 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 9.2663 2.2632 7.1235 C 0 0 0 0 0 0 9.3009 2.8475 5.7265 C 0 0 0 0 0 0 9.8747 4.1156 5.5037 C 0 0 0 0 0 0 9.9049 4.6612 4.2060 C 0 0 0 0 0 0 9.3617 3.9488 3.1195 C 0 0 0 0 0 0 8.7795 2.6715 3.3426 C 0 0 0 0 0 0 8.7525 2.1277 4.6453 C 0 0 0 0 0 0 8.2011 1.9239 2.1952 C 0 0 0 0 0 0 7.7430 0.7844 2.2897 O 0 0 0 0 0 0 8.2504 2.6553 0.9268 C 0 0 0 0 0 0 8.8429 3.8371 0.8240 C 0 0 0 0 0 0 9.4202 4.5205 1.8644 O 0 0 0 0 0 0 8.8234 4.2559 -0.5569 C 0 0 0 0 0 0 9.2605 5.3114 -1.0072 O 0 0 0 0 0 0 8.2310 3.2517 -1.2567 N 0 0 0 0 0 0 7.7496 2.1590 -0.3955 C 0 0 2 0 0 0 8.2663 1.2318 -0.6495 H 0 0 0 0 0 0 6.2353 1.9604 -0.4314 C 0 0 0 0 0 0 5.7031 0.6618 -0.3017 C 0 0 0 0 0 0 4.3106 0.4578 -0.3219 C 0 0 0 0 0 0 3.4232 1.5416 -0.4683 C 0 0 0 0 0 0 3.9580 2.8476 -0.5916 C 0 0 0 0 0 0 5.3509 3.0536 -0.5696 C 0 0 0 0 0 0 2.0774 1.2491 -0.4774 O 0 0 0 0 0 0 1.1554 2.3301 -0.6203 C 0 0 0 0 0 0 -0.2734 1.7827 -0.5996 C 0 0 0 0 0 0 -1.2393 2.5248 -0.7276 O 0 0 0 0 0 0 -0.4259 0.4737 -0.4371 N 0 0 0 0 0 0 8.0600 3.0967 -2.7099 C 0 0 0 0 0 0 8.9348 3.9613 -3.6043 C 0 0 0 0 0 0 10.3130 3.6536 -3.7544 C 0 0 0 0 0 0 11.1445 4.4467 -4.5777 C 0 0 0 0 0 0 10.5616 5.5405 -5.2362 C 0 0 0 0 0 0 9.2233 5.8423 -5.0935 C 0 0 0 0 0 0 8.3753 5.0715 -4.2829 C 0 0 0 0 0 0 8.9231 6.9399 -5.8329 O 0 0 0 0 0 0 10.1270 7.3336 -6.4398 C 0 0 0 0 0 0 11.1446 6.4390 -6.0693 O 0 0 0 0 0 0 8.3514 2.5640 7.6346 H 0 0 0 0 0 0 9.2993 1.1737 7.0915 H 0 0 0 0 0 0 10.1177 2.6072 7.7115 H 0 0 0 0 0 0 10.2945 4.6764 6.3265 H 0 0 0 0 0 0 10.3480 5.6327 4.0408 H 0 0 0 0 0 0 8.3070 1.1564 4.8125 H 0 0 0 0 0 0 6.3599 -0.1871 -0.1735 H 0 0 0 0 0 0 3.9183 -0.5432 -0.2183 H 0 0 0 0 0 0 3.3214 3.7124 -0.7013 H 0 0 0 0 0 0 5.7283 4.0623 -0.6585 H 0 0 0 0 0 0 1.3144 2.8531 -1.5646 H 0 0 0 0 0 0 1.2653 3.0445 0.1970 H 0 0 0 0 0 0 -1.3525 0.0824 -0.4184 H 0 0 0 0 0 0 0.4092 -0.0844 -0.3375 H 0 0 0 0 0 0 8.2364 2.0544 -2.9781 H 0 0 0 0 0 0 7.0142 3.2903 -2.9506 H 0 0 0 0 0 0 10.7394 2.8101 -3.2318 H 0 0 0 0 0 0 12.1945 4.2256 -4.6961 H 0 0 0 0 0 0 7.3329 5.3332 -4.1810 H 0 0 0 0 0 0 10.3887 8.3398 -6.1101 H 0 0 0 0 0 0 10.0101 7.3274 -7.5240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02860446 > 16_R_15_10_18_17 > 3.71583 > 8.8495e-05 > 1 > 16_R_15_10_18_17 $$$$ ZINC02928057 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -8.2131 9.4912 5.4198 C 0 0 0 0 0 0 -7.8357 8.1366 5.3768 C 0 0 0 0 0 0 -6.4934 7.7860 5.1393 C 0 0 0 0 0 0 -5.5203 8.7890 4.9428 C 0 0 0 0 0 0 -5.9031 10.1526 4.9860 C 0 0 0 0 0 0 -7.2496 10.4977 5.2232 C 0 0 0 0 0 0 -4.8834 11.2490 4.7408 C 0 0 0 0 0 0 -3.4413 10.7430 4.8821 C 0 0 0 0 0 0 -4.0711 8.3841 4.7105 C 0 0 0 0 0 0 -1.8284 9.1244 3.9286 C 0 0 0 0 0 0 -1.6005 8.1609 2.7480 C 0 0 0 0 0 0 -0.1321 7.6988 2.6415 C 0 0 0 0 0 0 0.0457 6.6272 1.6661 N 0 0 0 0 0 0 -0.3573 5.3637 1.8599 C 0 0 0 0 0 0 -1.0423 5.0408 2.8294 O 0 0 0 0 0 0 0.0753 4.3180 0.8278 C 0 0 0 0 0 0 1.1679 3.4154 1.4231 C 0 0 0 0 0 0 1.5986 2.3056 0.4467 C 0 0 0 0 0 0 0.4401 1.5551 -0.0758 N 0 0 0 0 0 0 -0.6664 2.3652 -0.6159 C 0 0 0 0 0 0 -1.1109 3.4383 0.3913 C 0 0 0 0 0 0 0.1492 -0.0782 0.4361 S 0 0 0 0 0 0 -0.8011 -0.6563 -0.5257 O 0 0 0 0 0 0 1.4494 -0.7190 0.6681 O 0 0 0 0 0 0 -0.7043 0.1195 1.9855 C 0 0 0 0 0 0 -2.1051 -0.0390 1.9946 C 0 0 0 0 0 0 -2.8265 0.0998 3.1906 C 0 0 0 0 0 0 -2.1482 0.4047 4.3848 C 0 0 0 0 0 0 -0.7647 0.5537 4.3756 C 0 0 0 0 0 0 -0.0143 0.4003 3.1637 C 0 0 0 0 0 0 1.2827 0.5942 3.4301 N 0 0 0 0 0 0 1.3196 0.8696 4.8019 O 0 0 0 0 0 0 0.0493 0.8509 5.3877 N 0 0 0 0 0 0 -9.2451 9.7578 5.6030 H 0 0 0 0 0 0 -8.5797 7.3666 5.5302 H 0 0 0 0 0 0 -6.2224 6.7392 5.1177 H 0 0 0 0 0 0 -7.5575 11.5342 5.2531 H 0 0 0 0 0 0 -5.0589 12.0712 5.4375 H 0 0 0 0 0 0 -5.0510 11.6518 3.7405 H 0 0 0 0 0 0 -3.2047 10.5680 5.9339 H 0 0 0 0 0 0 -2.7606 11.5209 4.5323 H 0 0 0 0 0 0 -4.0634 7.5076 4.0621 H 0 0 0 0 0 0 -3.6462 8.0747 5.6674 H 0 0 0 0 0 0 -1.4362 8.6950 4.8530 H 0 0 0 0 0 0 -1.2417 10.0254 3.7403 H 0 0 0 0 0 0 -1.9007 8.6306 1.8100 H 0 0 0 0 0 0 -2.2358 7.2842 2.8626 H 0 0 0 0 0 0 0.2264 7.3428 3.6104 H 0 0 0 0 0 0 0.5120 8.5344 2.3642 H 0 0 0 0 0 0 0.6219 6.8117 0.8563 H 0 0 0 0 0 0 0.4751 4.8242 -0.0519 H 0 0 0 0 0 0 0.8094 2.9762 2.3527 H 0 0 0 0 0 0 2.0413 4.0090 1.6969 H 0 0 0 0 0 0 2.3019 1.6263 0.9313 H 0 0 0 0 0 0 2.1352 2.7386 -0.3979 H 0 0 0 0 0 0 -0.3331 2.8313 -1.5438 H 0 0 0 0 0 0 -1.5068 1.7237 -0.8842 H 0 0 0 0 0 0 -1.5632 2.9541 1.2586 H 0 0 0 0 0 0 -1.8924 4.0548 -0.0547 H 0 0 0 0 0 0 -2.6216 -0.2789 1.0742 H 0 0 0 0 0 0 -3.9009 -0.0337 3.1908 H 0 0 0 0 0 0 -2.6912 0.5108 5.3113 H 0 0 0 0 0 0 -3.2607 9.4829 4.1166 N 0 3 2 0 0 0 -3.6552 9.6569 3.2025 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 63 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 63 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 63 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC02928057 > 63_S_9_10_8_64 > 1.22393 > 8.54139e-05 > 1 > 63_S_9_10_8_64 $$$$ ZINC02928668 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -6.7660 -6.6626 -1.6006 C 0 0 0 0 0 0 -5.9939 -6.7878 -0.4292 C 0 0 0 0 0 0 -4.9134 -5.9138 -0.2075 C 0 0 0 0 0 0 -4.6194 -4.9249 -1.1617 C 0 0 0 0 0 0 -5.3805 -4.7751 -2.3570 C 0 0 0 0 0 0 -6.4609 -5.6669 -2.5523 C 0 0 0 0 0 0 -4.8182 -3.6855 -3.1070 C 0 0 0 0 0 0 -3.7567 -3.2020 -2.3845 C 0 0 0 0 0 0 -3.6489 -3.9474 -1.2208 N 0 0 0 0 0 0 -2.9172 -3.7864 -0.5383 H 0 0 0 0 0 0 -2.8319 -2.0653 -2.7094 C 0 0 0 0 0 0 -1.3606 -2.2763 -2.2808 C 0 0 1 0 0 0 -1.0597 -3.2718 -2.6127 H 0 0 0 0 0 0 -0.4508 -1.2531 -2.9602 C 0 0 0 0 0 0 -0.6867 -0.0544 -2.8315 O 0 0 0 0 0 0 0.6206 -1.7288 -3.6044 N 0 0 0 0 0 0 1.6466 -0.9210 -4.2521 C 0 0 0 0 0 0 1.1425 -0.3607 -5.5985 C 0 0 0 0 0 0 2.2445 0.4239 -6.3282 C 0 0 0 0 0 0 3.5002 -0.4372 -6.5346 C 0 0 0 0 0 0 4.0114 -0.9963 -5.1981 C 0 0 0 0 0 0 2.9110 -1.7772 -4.4617 C 0 0 0 0 0 0 -1.2455 -2.2278 -0.8167 N 0 0 1 0 0 0 0.2545 -2.5894 -0.0667 S 0 0 0 0 0 0 0.9217 -3.5900 -0.9131 O 0 0 0 0 0 0 -0.0543 -2.8704 1.3404 O 0 0 0 0 0 0 1.1697 -1.0480 -0.1416 C 0 0 0 0 0 0 0.5740 0.1358 0.3380 C 0 0 0 0 0 0 1.2653 1.3597 0.2338 C 0 0 0 0 0 0 2.5466 1.3915 -0.3542 C 0 0 0 0 0 0 3.1495 0.1973 -0.8139 C 0 0 0 0 0 0 2.4599 -1.0274 -0.7066 C 0 0 0 0 0 0 4.5493 0.2670 -1.3976 C 0 0 0 0 0 0 4.8045 1.6190 -2.0903 C 0 0 0 0 0 0 4.3258 2.8011 -1.2402 C 0 0 0 0 0 0 4.9094 3.8784 -1.2863 O 0 0 0 0 0 0 3.2379 2.6206 -0.4786 N 0 0 0 0 0 0 -7.5962 -7.3340 -1.7705 H 0 0 0 0 0 0 -6.2308 -7.5529 0.2971 H 0 0 0 0 0 0 -4.3162 -6.0029 0.6873 H 0 0 0 0 0 0 -7.0590 -5.5809 -3.4465 H 0 0 0 0 0 0 -5.1779 -3.3266 -4.0599 H 0 0 0 0 0 0 -3.2211 -1.1480 -2.2651 H 0 0 0 0 0 0 -2.8677 -1.8954 -3.7873 H 0 0 0 0 0 0 0.7630 -2.7288 -3.5825 H 0 0 0 0 0 0 1.8977 -0.0844 -3.5957 H 0 0 0 0 0 0 0.7955 -1.1753 -6.2357 H 0 0 0 0 0 0 0.2830 0.2919 -5.4372 H 0 0 0 0 0 0 2.5003 1.3143 -5.7518 H 0 0 0 0 0 0 1.8731 0.7776 -7.2907 H 0 0 0 0 0 0 4.2816 0.1532 -7.0152 H 0 0 0 0 0 0 3.2741 -1.2592 -7.2154 H 0 0 0 0 0 0 4.3629 -0.1760 -4.5728 H 0 0 0 0 0 0 4.8735 -1.6416 -5.3709 H 0 0 0 0 0 0 3.2924 -2.1291 -3.5027 H 0 0 0 0 0 0 2.6635 -2.6692 -5.0393 H 0 0 0 0 0 0 -1.6471 -1.3785 -0.4247 H 0 0 0 0 0 0 -0.4110 0.1012 0.7779 H 0 0 0 0 0 0 0.8002 2.2667 0.5923 H 0 0 0 0 0 0 2.9025 -1.9482 -1.0572 H 0 0 0 0 0 0 5.2665 0.1240 -0.5884 H 0 0 0 0 0 0 4.7016 -0.5494 -2.1033 H 0 0 0 0 0 0 5.8610 1.7359 -2.3330 H 0 0 0 0 0 0 4.2561 1.6630 -3.0313 H 0 0 0 0 0 0 2.8906 3.4272 0.0164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 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 37 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 65 1 0 0 0 M END > ZINC02928668 > 12_S_23_14_11_13 > -44.527 > 0.000119206 > 1 > 12_S_23_14_11_13 > 23_S_24_12_57 $$$$ ZINC02928669 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.3266 1.1105 1.9994 C 0 0 0 0 0 0 4.3155 0.3547 1.3408 C 0 0 0 0 0 0 4.0443 -0.2004 0.0761 C 0 0 0 0 0 0 2.7846 0.0086 -0.5127 C 0 0 0 0 0 0 1.7639 0.7665 0.1308 C 0 0 0 0 0 0 2.0671 1.3151 1.3982 C 0 0 0 0 0 0 0.6141 0.7809 -0.7301 C 0 0 0 0 0 0 0.9416 0.0653 -1.8535 C 0 0 0 0 0 0 2.2426 -0.3964 -1.7153 N 0 0 0 0 0 0 2.7296 -0.9214 -2.4255 H 0 0 0 0 0 0 0.1183 -0.2225 -3.0717 C 0 0 0 0 0 0 -0.5928 -1.5941 -3.0354 C 0 0 2 0 0 0 0.1667 -2.3404 -2.7997 H 0 0 0 0 0 0 -1.1770 -2.0000 -4.3938 C 0 0 0 0 0 0 -1.1191 -1.2443 -5.3601 O 0 0 0 0 0 0 -1.7702 -3.1973 -4.4414 N 0 0 0 0 0 0 -2.4328 -3.7777 -5.6007 C 0 0 0 0 0 0 -3.5400 -4.7389 -5.1281 C 0 0 0 0 0 0 -4.2262 -5.4344 -6.3149 C 0 0 0 0 0 0 -3.2046 -6.1677 -7.1983 C 0 0 0 0 0 0 -2.1009 -5.2112 -7.6769 C 0 0 0 0 0 0 -1.4127 -4.5136 -6.4925 C 0 0 0 0 0 0 -1.6199 -1.6113 -1.9868 N 0 0 2 0 0 0 -1.7830 -2.9883 -0.9909 S 0 0 0 0 0 0 -1.4874 -4.1589 -1.8313 O 0 0 0 0 0 0 -3.0780 -2.8570 -0.3119 O 0 0 0 0 0 0 -0.4612 -2.7776 0.1996 C 0 0 0 0 0 0 0.8044 -3.3469 -0.0460 C 0 0 0 0 0 0 1.8464 -3.1627 0.8854 C 0 0 0 0 0 0 1.6106 -2.4221 2.0622 C 0 0 0 0 0 0 0.3356 -1.8613 2.3085 C 0 0 0 0 0 0 -0.7033 -2.0374 1.3727 C 0 0 0 0 0 0 0.1292 -1.0346 3.5655 C 0 0 0 0 0 0 1.0589 -1.4874 4.7073 C 0 0 0 0 0 0 2.4935 -1.7264 4.2241 C 0 0 0 0 0 0 3.4469 -1.4935 4.9603 O 0 0 0 0 0 0 2.6598 -2.2177 2.9891 N 0 0 0 0 0 0 3.5363 1.5336 2.9727 H 0 0 0 0 0 0 5.2793 0.2060 1.8083 H 0 0 0 0 0 0 4.8013 -0.7731 -0.4368 H 0 0 0 0 0 0 1.3192 1.9003 1.9105 H 0 0 0 0 0 0 -0.3254 1.2713 -0.5226 H 0 0 0 0 0 0 0.7644 -0.1636 -3.9495 H 0 0 0 0 0 0 -0.6201 0.5692 -3.2078 H 0 0 0 0 0 0 -1.7658 -3.7401 -3.5802 H 0 0 0 0 0 0 -2.8982 -2.9790 -6.1831 H 0 0 0 0 0 0 -3.1186 -5.4951 -4.4635 H 0 0 0 0 0 0 -4.2835 -4.1955 -4.5432 H 0 0 0 0 0 0 -4.7621 -4.6947 -6.9114 H 0 0 0 0 0 0 -4.9760 -6.1376 -5.9504 H 0 0 0 0 0 0 -3.7075 -6.6154 -8.0564 H 0 0 0 0 0 0 -2.7594 -6.9917 -6.6385 H 0 0 0 0 0 0 -2.5301 -4.4602 -8.3417 H 0 0 0 0 0 0 -1.3635 -5.7577 -8.2659 H 0 0 0 0 0 0 -0.6683 -3.8095 -6.8674 H 0 0 0 0 0 0 -0.8696 -5.2539 -5.9033 H 0 0 0 0 0 0 -2.5291 -1.3257 -2.3467 H 0 0 0 0 0 0 0.9701 -3.9149 -0.9489 H 0 0 0 0 0 0 2.8196 -3.5888 0.6904 H 0 0 0 0 0 0 -1.6795 -1.6040 1.5352 H 0 0 0 0 0 0 0.3209 0.0112 3.3252 H 0 0 0 0 0 0 -0.9108 -1.1014 3.8854 H 0 0 0 0 0 0 1.0541 -0.7603 5.5196 H 0 0 0 0 0 0 0.6995 -2.4288 5.1231 H 0 0 0 0 0 0 3.6058 -2.4025 2.6962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 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 37 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 65 1 0 0 0 M END > ZINC02928669 > 12_R_23_14_11_13 > -48.2313 > 5.44309e-05 > 1 > 12_R_23_14_11_13 > 23_R_24_12_57 $$$$ ZINC02929148 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 4.8292 -1.9681 -1.0189 C 0 0 0 0 0 0 5.6892 -0.9341 -1.4378 C 0 0 0 0 0 0 5.1593 0.2070 -2.0676 C 0 0 0 0 0 0 3.7708 0.2983 -2.2658 C 0 0 0 0 0 0 2.8702 -0.7283 -1.8480 C 0 0 0 0 0 0 3.4379 -1.8645 -1.2237 C 0 0 0 0 0 0 1.5096 -0.3155 -2.1841 C 0 0 0 0 0 0 1.6256 0.8901 -2.7849 C 0 0 0 0 0 0 2.9562 1.2541 -2.8345 N 0 0 0 0 0 0 3.2706 2.1169 -3.2571 H 0 0 0 0 0 0 0.2200 -1.0241 -1.8883 C 0 0 0 0 0 0 -0.0785 -1.2412 -0.3909 C 0 0 1 0 0 0 0.7423 -1.8122 0.0444 H 0 0 0 0 0 0 -0.1950 0.0800 0.3710 C 0 0 0 0 0 0 -1.3126 0.5181 0.6445 O 0 0 0 0 0 0 0.9442 0.6748 0.7379 N 0 0 0 0 0 0 1.0533 1.9369 1.4579 C 0 0 0 0 0 0 2.4159 2.5746 1.1166 C 0 0 0 0 0 0 2.5203 4.0465 1.5485 C 0 0 0 0 0 0 3.0101 4.2811 2.9885 C 0 0 0 0 0 0 2.4493 3.3361 4.0658 C 0 0 0 0 0 0 0.9832 2.9184 3.8719 C 0 0 0 0 0 0 0.8309 1.6875 2.9635 C 0 0 0 0 0 0 -1.3093 -2.0108 -0.2344 N 0 0 1 0 0 0 -1.3487 -3.2742 0.9237 S 0 0 0 0 0 0 -2.7212 -3.7975 0.9312 O 0 0 0 0 0 0 -0.2028 -4.1532 0.6461 O 0 0 0 0 0 0 -1.0613 -2.4224 2.4749 C 0 0 0 0 0 0 0.1654 -2.5916 3.1487 C 0 0 0 0 0 0 0.4198 -1.8718 4.3333 C 0 0 0 0 0 0 -0.5546 -0.9850 4.8357 C 0 0 0 0 0 0 -1.7858 -0.8215 4.1581 C 0 0 0 0 0 0 -2.0448 -1.5502 2.9798 C 0 0 0 0 0 0 -2.7815 0.1977 4.6825 C 0 0 0 0 0 0 -2.6591 0.3884 6.2061 C 0 0 0 0 0 0 -1.2000 0.4924 6.6632 C 0 0 0 0 0 0 -0.8933 1.1963 7.6192 O 0 0 0 0 0 0 -0.2848 -0.2261 5.9993 N 0 0 0 0 0 0 5.2375 -2.8485 -0.5433 H 0 0 0 0 0 0 6.7549 -1.0198 -1.2819 H 0 0 0 0 0 0 5.8149 1.0000 -2.3955 H 0 0 0 0 0 0 2.7936 -2.6714 -0.9052 H 0 0 0 0 0 0 0.7894 1.4735 -3.1456 H 0 0 0 0 0 0 0.2566 -1.9889 -2.3954 H 0 0 0 0 0 0 -0.5981 -0.4697 -2.3508 H 0 0 0 0 0 0 1.8041 0.2548 0.4144 H 0 0 0 0 0 0 0.2651 2.6002 1.0942 H 0 0 0 0 0 0 3.2412 1.9920 1.5280 H 0 0 0 0 0 0 2.5423 2.5441 0.0326 H 0 0 0 0 0 0 1.5570 4.5374 1.4032 H 0 0 0 0 0 0 3.2054 4.5636 0.8756 H 0 0 0 0 0 0 2.7736 5.3107 3.2611 H 0 0 0 0 0 0 4.0990 4.2190 3.0135 H 0 0 0 0 0 0 2.5532 3.8299 5.0332 H 0 0 0 0 0 0 3.0750 2.4452 4.1334 H 0 0 0 0 0 0 0.3772 3.7516 3.5138 H 0 0 0 0 0 0 0.5757 2.6573 4.8498 H 0 0 0 0 0 0 -0.1827 1.3083 3.0938 H 0 0 0 0 0 0 1.4899 0.8924 3.3140 H 0 0 0 0 0 0 -2.0795 -1.3614 -0.0623 H 0 0 0 0 0 0 0.9097 -3.2637 2.7467 H 0 0 0 0 0 0 1.3650 -1.9988 4.8413 H 0 0 0 0 0 0 -2.9701 -1.4205 2.4374 H 0 0 0 0 0 0 -2.6002 1.1454 4.1734 H 0 0 0 0 0 0 -3.7958 -0.1101 4.4269 H 0 0 0 0 0 0 -3.2171 1.2671 6.5307 H 0 0 0 0 0 0 -3.0947 -0.4691 6.7194 H 0 0 0 0 0 0 0.6562 -0.2051 6.3596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 38 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 68 1 0 0 0 M END > ZINC02929148 > 12_S_24_14_11_13 > -49.0237 > 0.000116174 > 1 > 12_S_24_14_11_13 > 24_S_25_12_60 $$$$ ZINC02939779 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 8.4016 -1.6761 -5.6088 C 0 0 0 0 0 0 7.0386 -1.0309 -5.3178 C 0 0 0 0 0 0 6.0756 -2.0192 -4.6433 C 0 0 0 0 0 0 7.1903 0.2475 -4.5030 C 0 0 0 0 0 0 6.8050 1.4876 -5.0591 C 0 0 0 0 0 0 6.9636 2.6767 -4.3202 C 0 0 0 0 0 0 7.5022 2.6220 -3.0204 C 0 0 0 0 0 0 7.9053 1.3940 -2.4623 C 0 0 0 0 0 0 7.7444 0.2068 -3.2033 C 0 0 0 0 0 0 7.6465 4.1238 -2.0559 S 0 0 0 0 0 0 7.6728 5.2697 -2.9729 O 0 0 0 0 0 0 8.6826 3.9279 -1.0347 O 0 0 0 0 0 0 6.1309 4.1999 -1.2135 N 0 0 0 0 0 0 5.8980 3.3487 -0.0338 C 0 0 0 0 0 0 4.9830 2.1627 -0.3913 C 0 0 0 0 0 0 4.0208 3.4378 -2.2581 C 0 0 0 0 0 0 4.9160 4.6428 -1.9192 C 0 0 0 0 0 0 2.6989 1.5953 -1.2295 C 0 0 0 0 0 0 1.3669 2.1572 -0.7421 C 0 0 0 0 0 0 1.3939 3.2693 -0.2172 O 0 0 0 0 0 0 0.2654 1.4099 -0.9296 N 0 0 0 0 0 0 -1.0766 1.6965 -0.5527 C 0 0 0 0 0 0 -2.0980 0.9657 -1.2014 C 0 0 0 0 0 0 -3.4501 1.1708 -0.8611 C 0 0 0 0 0 0 -3.7855 2.1003 0.1395 C 0 0 0 0 0 0 -2.7809 2.8339 0.7967 C 0 0 0 0 0 0 -1.4284 2.6297 0.4563 C 0 0 0 0 0 0 -5.5070 2.3414 0.5676 S 0 0 0 0 0 0 -6.0872 1.0564 0.9747 O 0 0 0 0 0 0 -5.6109 3.5374 1.4126 O 0 0 0 0 0 0 -6.2133 2.7507 -0.9218 N 0 0 0 0 0 0 8.9084 -1.9906 -4.6962 H 0 0 0 0 0 0 8.2926 -2.5567 -6.2429 H 0 0 0 0 0 0 9.0606 -0.9804 -6.1298 H 0 0 0 0 0 0 6.6021 -0.7643 -6.2820 H 0 0 0 0 0 0 6.4494 -2.3527 -3.6750 H 0 0 0 0 0 0 5.0947 -1.5697 -4.4897 H 0 0 0 0 0 0 5.9344 -2.9070 -5.2612 H 0 0 0 0 0 0 6.4068 1.5347 -6.0635 H 0 0 0 0 0 0 6.6888 3.6303 -4.7489 H 0 0 0 0 0 0 8.3483 1.3704 -1.4765 H 0 0 0 0 0 0 8.0689 -0.7341 -2.7806 H 0 0 0 0 0 0 5.4506 3.9581 0.7536 H 0 0 0 0 0 0 6.8474 2.9925 0.3710 H 0 0 0 0 0 0 4.7435 1.6150 0.5220 H 0 0 0 0 0 0 5.4960 1.4620 -1.0510 H 0 0 0 0 0 0 4.4918 2.8070 -3.0129 H 0 0 0 0 0 0 3.0866 3.8000 -2.6916 H 0 0 0 0 0 0 4.3821 5.3549 -1.2870 H 0 0 0 0 0 0 5.1814 5.1912 -2.8253 H 0 0 0 0 0 0 2.9217 0.7066 -0.6366 H 0 0 0 0 0 0 2.6313 1.2816 -2.2727 H 0 0 0 0 0 0 0.3774 0.5413 -1.4316 H 0 0 0 0 0 0 -1.8643 0.2399 -1.9670 H 0 0 0 0 0 0 -4.2392 0.6165 -1.3500 H 0 0 0 0 0 0 -3.0534 3.5407 1.5679 H 0 0 0 0 0 0 -0.6857 3.1945 0.9992 H 0 0 0 0 0 0 -7.2166 2.5925 -0.8453 H 0 0 0 0 0 0 -6.0275 3.7334 -1.1091 H 0 0 0 0 0 0 3.7357 2.6409 -1.0379 N 0 3 0 0 0 0 3.2704 3.2777 -0.3923 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 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 60 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 60 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 60 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02939779 > -36.3556 > 9.89817e-05 > 1 $$$$ ZINC02946022 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.8333 0.3975 5.2382 C 0 0 0 0 0 0 -4.0675 -0.7705 4.2790 C 0 0 0 0 0 0 -4.0639 -0.2620 2.9501 O 0 0 0 0 0 0 -4.3095 -1.1345 1.9115 C 0 0 0 0 0 0 -4.4542 -2.5328 2.0775 C 0 0 0 0 0 0 -4.7008 -3.3624 0.9684 C 0 0 0 0 0 0 -4.8194 -2.8155 -0.3278 C 0 0 0 0 0 0 -4.6742 -1.4222 -0.4951 C 0 0 0 0 0 0 -4.4064 -0.5843 0.6118 C 0 0 0 0 0 0 -4.2535 0.9187 0.4036 C 0 0 0 0 0 0 -1.9739 1.2381 1.3972 C 0 0 0 0 0 0 -0.5793 1.8584 1.1464 C 0 0 1 0 0 0 0.0341 1.6469 2.0249 H 0 0 0 0 0 0 0.0861 1.2245 -0.0741 C 0 0 0 0 0 0 -0.8348 1.4959 -1.2645 C 0 0 1 0 0 0 -0.3719 1.0566 -2.1511 H 0 0 0 0 0 0 -2.1976 0.8120 -1.0179 C 0 0 0 0 0 0 -1.0023 2.9970 -1.5089 C 0 0 0 0 0 0 -1.1713 3.4862 -2.7519 C 0 0 0 0 0 0 -1.3571 4.9043 -2.9350 C 0 0 0 0 0 0 -1.3786 5.7292 -1.8726 C 0 0 0 0 0 0 -1.1993 5.2287 -0.5110 C 0 0 0 0 0 0 -1.2512 5.9683 0.4687 O 0 0 0 0 0 0 -0.9828 3.8797 -0.3844 N 0 0 0 0 0 0 -0.6241 3.3886 0.9695 C 0 0 0 0 0 0 -5.0888 -3.6668 -1.4990 C 0 0 0 0 0 0 -5.0863 -4.9482 -1.4152 N 0 0 0 0 0 0 -5.3472 -5.6555 -2.5413 N 0 0 0 0 0 0 -5.3157 -6.9956 -2.6111 C 0 0 0 0 0 0 -5.1134 -7.7262 -1.6427 O 0 0 0 0 0 0 -5.6293 -7.5741 -3.9588 C 0 0 0 0 0 0 -5.2718 -6.8873 -5.1458 C 0 0 0 0 0 0 -5.5705 -7.4517 -6.3973 C 0 0 0 0 0 0 -6.2039 -8.6996 -6.4744 C 0 0 0 0 0 0 -6.5432 -9.4021 -5.3078 C 0 0 0 0 0 0 -6.2541 -8.8414 -4.0477 C 0 0 0 0 0 0 -7.1494 -10.6200 -5.4355 O 0 0 0 0 0 0 -6.4931 -9.2498 -7.6839 O 0 0 0 0 0 0 -5.2598 -6.8195 -7.5586 O 0 0 0 0 0 0 -3.8322 0.0535 6.2733 H 0 0 0 0 0 0 -2.8747 0.8801 5.0489 H 0 0 0 0 0 0 -4.6170 1.1493 5.1416 H 0 0 0 0 0 0 -5.0237 -1.2458 4.5054 H 0 0 0 0 0 0 -3.2776 -1.5123 4.4081 H 0 0 0 0 0 0 -4.3830 -3.0045 3.0467 H 0 0 0 0 0 0 -4.8088 -4.4280 1.1249 H 0 0 0 0 0 0 -4.7730 -0.9981 -1.4844 H 0 0 0 0 0 0 -4.6872 1.4536 1.2507 H 0 0 0 0 0 0 -4.8507 1.2190 -0.4589 H 0 0 0 0 0 0 -2.4459 1.7158 2.2578 H 0 0 0 0 0 0 -1.8496 0.1848 1.6541 H 0 0 0 0 0 0 0.2335 0.1527 0.0722 H 0 0 0 0 0 0 1.0768 1.6520 -0.2439 H 0 0 0 0 0 0 -2.8450 0.9626 -1.8835 H 0 0 0 0 0 0 -2.0578 -0.2660 -0.9152 H 0 0 0 0 0 0 -1.1779 2.8332 -3.6151 H 0 0 0 0 0 0 -1.4783 5.3102 -3.9304 H 0 0 0 0 0 0 -1.5151 6.7913 -2.0193 H 0 0 0 0 0 0 -1.2814 3.8183 1.7291 H 0 0 0 0 0 0 0.3687 3.7876 1.1907 H 0 0 0 0 0 0 -5.2879 -3.1791 -2.4548 H 0 0 0 0 0 0 -5.5735 -5.1313 -3.3715 H 0 0 0 0 0 0 -4.7605 -5.9370 -5.1160 H 0 0 0 0 0 0 -6.5065 -9.3728 -3.1404 H 0 0 0 0 0 0 -7.3033 -11.0525 -4.6080 H 0 0 0 0 0 0 -6.9024 -10.0858 -7.4871 H 0 0 0 0 0 0 -5.5446 -7.4050 -8.2536 H 0 0 0 0 0 0 -2.8474 1.3634 0.1993 N 0 3 1 0 0 0 -2.9105 2.3576 0.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 68 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 11 68 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 68 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02946022 > 12_S_11_25_14_13 > 15_S_18_17_14_16 > 68_S_10_17_11_69 > 35.4876 > 7.27852e-05 > 1 > 12_S_11_25_14_13 > 15_S_18_17_14_16 > 68_S_10_17_11_69 $$$$ ZINC02948645 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.0098 -4.9932 -1.2154 C 0 0 0 0 0 0 3.8276 -4.4617 -0.6420 O 0 0 0 0 0 0 2.6793 -4.7030 -1.4441 C 0 0 0 0 0 0 1.4663 -4.1164 -0.7199 C 0 0 0 0 0 0 1.7336 -2.7372 -0.3536 N 0 0 0 0 0 0 0.8579 -1.8434 0.1411 C 0 0 0 0 0 0 1.2797 -0.5949 0.6409 C 0 0 0 0 0 0 2.6329 -0.1816 0.6661 C 0 0 0 0 0 0 2.9710 1.0833 1.1841 C 0 0 0 0 0 0 1.9635 1.9336 1.6749 C 0 0 0 0 0 0 0.6193 1.5162 1.6455 C 0 0 0 0 0 0 0.2594 0.2551 1.1315 C 0 0 0 0 0 0 -1.0294 -0.1164 1.1148 N 0 0 0 0 0 0 -1.2936 -1.3143 0.6160 C 0 0 0 0 0 0 -0.4348 -2.1953 0.1310 N 0 0 0 0 0 0 -2.9938 -1.8350 0.5826 S 0 0 0 0 0 0 -3.8450 -0.3696 1.2592 C 0 0 0 0 0 0 -5.3627 -0.5032 1.3428 C 0 0 0 0 0 0 -6.0439 0.4551 1.6980 O 0 0 0 0 0 0 -5.9020 -1.6850 1.0179 N 0 0 0 0 0 0 -7.3254 -1.9979 1.0582 C 0 0 0 0 0 0 -8.0718 -1.4160 -0.1540 C 0 0 0 0 0 0 -9.5485 -1.7618 -0.1308 C 0 0 0 0 0 0 -10.0297 -2.8741 -0.8557 C 0 0 0 0 0 0 -11.4019 -3.1944 -0.8263 C 0 0 0 0 0 0 -12.2866 -2.4043 -0.0686 C 0 0 0 0 0 0 -11.8155 -1.2918 0.6550 C 0 0 0 0 0 0 -10.4432 -0.9721 0.6239 C 0 0 0 0 0 0 -14.0295 -2.8137 -0.0579 S 0 0 0 0 0 0 -14.2035 -4.2067 0.3722 O 0 0 0 0 0 0 -14.7716 -1.7176 0.5784 O 0 0 0 0 0 0 -14.4372 -2.7598 -1.7065 N 0 0 0 0 0 0 4.9396 -6.0753 -1.3342 H 0 0 0 0 0 0 5.2122 -4.5464 -2.1898 H 0 0 0 0 0 0 5.8596 -4.7818 -0.5662 H 0 0 0 0 0 0 2.5367 -5.7723 -1.6081 H 0 0 0 0 0 0 2.7989 -4.2315 -2.4212 H 0 0 0 0 0 0 1.2527 -4.6852 0.1859 H 0 0 0 0 0 0 0.5799 -4.1745 -1.3535 H 0 0 0 0 0 0 2.7184 -2.5465 -0.2448 H 0 0 0 0 0 0 3.4168 -0.8223 0.2917 H 0 0 0 0 0 0 4.0051 1.4027 1.2053 H 0 0 0 0 0 0 2.2208 2.9047 2.0731 H 0 0 0 0 0 0 -0.1582 2.1641 2.0200 H 0 0 0 0 0 0 -3.4637 -0.1631 2.2595 H 0 0 0 0 0 0 -3.6106 0.4969 0.6404 H 0 0 0 0 0 0 -5.2533 -2.4091 0.7386 H 0 0 0 0 0 0 -7.4402 -3.0820 1.0814 H 0 0 0 0 0 0 -7.7584 -1.6194 1.9864 H 0 0 0 0 0 0 -7.9686 -0.3298 -0.1751 H 0 0 0 0 0 0 -7.6289 -1.7821 -1.0811 H 0 0 0 0 0 0 -9.3520 -3.4851 -1.4348 H 0 0 0 0 0 0 -11.7870 -4.0417 -1.3754 H 0 0 0 0 0 0 -12.5064 -0.6926 1.2304 H 0 0 0 0 0 0 -10.0789 -0.1206 1.1823 H 0 0 0 0 0 0 -15.3458 -3.2036 -1.8190 H 0 0 0 0 0 0 -14.4769 -1.7855 -1.9964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02948645 > -155.729 > 0.000102363 > 1 $$$$ ZINC02952022 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.5316 -1.0131 0.0856 C 0 0 0 0 0 0 0.2620 -0.4241 0.2564 C 0 0 0 0 0 0 0.1364 0.9770 0.3362 C 0 0 0 0 0 0 1.2902 1.7808 0.2439 C 0 0 0 0 0 0 2.5581 1.2031 0.0739 C 0 0 0 0 0 0 2.6807 -0.2013 -0.0060 C 0 0 0 0 0 0 3.7493 2.1153 -0.0190 C 0 0 0 0 0 0 4.8728 1.6267 -0.1774 O 0 0 0 0 0 0 3.5138 3.4572 0.0779 N 0 0 0 0 0 0 2.2701 4.0099 0.2366 C 0 0 0 0 0 0 2.0722 5.2212 0.3070 O 0 0 0 0 0 0 1.2124 3.1825 0.3178 N 0 0 0 0 0 0 0.3081 3.6146 0.4333 H 0 0 0 0 0 0 4.6747 4.3723 -0.0077 C 0 0 0 0 0 0 4.9754 4.7877 -1.4613 C 0 0 0 0 0 0 6.1788 5.7343 -1.5612 C 0 0 0 0 0 0 6.4846 6.1412 -3.0109 C 0 0 0 0 0 0 7.6908 7.0920 -3.1184 C 0 0 0 0 0 0 8.0405 7.4507 -4.5649 C 0 0 0 0 0 0 7.1710 7.4905 -5.4311 O 0 0 0 0 0 0 9.3251 7.7156 -4.8263 N 0 0 0 0 0 0 9.8182 8.0706 -6.1513 C 0 0 0 0 0 0 11.3363 8.2981 -6.1334 C 0 0 0 0 0 0 11.8738 8.6684 -7.5027 C 0 0 0 0 0 0 12.2972 7.6574 -8.3935 C 0 0 0 0 0 0 12.7925 7.9998 -9.6679 C 0 0 0 0 0 0 12.8581 9.3540 -10.0484 C 0 0 0 0 0 0 12.4404 10.3678 -9.1658 C 0 0 0 0 0 0 11.9452 10.0241 -7.8918 C 0 0 0 0 0 0 13.5075 9.8057 -11.6549 S 0 0 0 0 0 0 14.1756 8.6360 -12.2400 O 0 0 0 0 0 0 12.4934 10.5609 -12.4006 O 0 0 0 0 0 0 14.7443 10.9045 -11.2668 N 0 0 0 0 0 0 1.6248 -2.0883 0.0240 H 0 0 0 0 0 0 -0.6168 -1.0490 0.3257 H 0 0 0 0 0 0 -0.8403 1.4205 0.4666 H 0 0 0 0 0 0 3.6537 -0.6545 -0.1379 H 0 0 0 0 0 0 4.5129 5.2643 0.6009 H 0 0 0 0 0 0 5.5626 3.9147 0.4331 H 0 0 0 0 0 0 5.1663 3.8994 -2.0658 H 0 0 0 0 0 0 4.0992 5.2741 -1.8934 H 0 0 0 0 0 0 5.9869 6.6279 -0.9655 H 0 0 0 0 0 0 7.0551 5.2526 -1.1251 H 0 0 0 0 0 0 6.6715 5.2483 -3.6100 H 0 0 0 0 0 0 5.6053 6.6196 -3.4461 H 0 0 0 0 0 0 7.4827 8.0169 -2.5799 H 0 0 0 0 0 0 8.5578 6.6338 -2.6416 H 0 0 0 0 0 0 9.9857 7.6651 -4.0674 H 0 0 0 0 0 0 9.5650 7.2752 -6.8552 H 0 0 0 0 0 0 9.3060 8.9707 -6.4970 H 0 0 0 0 0 0 11.5901 9.0908 -5.4281 H 0 0 0 0 0 0 11.8476 7.3997 -5.7847 H 0 0 0 0 0 0 12.2414 6.6168 -8.1064 H 0 0 0 0 0 0 13.1183 7.2330 -10.3560 H 0 0 0 0 0 0 12.5005 11.4003 -9.4788 H 0 0 0 0 0 0 11.6185 10.8048 -7.2195 H 0 0 0 0 0 0 15.5387 10.3810 -10.9066 H 0 0 0 0 0 0 14.9990 11.4017 -12.1171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 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 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02952022 > -28.2666 > 0.00010523 > 1 $$$$ ZINC02952070 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -15.9721 -8.7394 6.1846 C 0 0 0 0 0 0 -14.6950 -8.1298 6.1150 O 0 0 0 0 0 0 -14.6021 -6.7897 6.1761 C 0 0 0 0 0 0 -15.5770 -6.0454 6.2921 O 0 0 0 0 0 0 -13.1980 -6.2959 6.0893 C 0 0 0 0 0 0 -12.0983 -7.1811 5.9590 C 0 0 0 0 0 0 -10.7819 -6.6818 5.8791 C 0 0 0 0 0 0 -10.5520 -5.2911 5.9288 C 0 0 0 0 0 0 -11.6389 -4.4146 6.0572 C 0 0 0 0 0 0 -12.9569 -4.9036 6.1379 C 0 0 0 0 0 0 -11.3684 -3.0359 6.1016 N 0 0 0 0 0 0 -12.1402 -2.3915 6.1874 H 0 0 0 0 0 0 -10.1375 -2.4978 6.0277 C 0 0 0 0 0 0 -10.0298 -1.2737 6.0665 O 0 0 0 0 0 0 -9.0669 -3.3450 5.9105 N 0 0 0 0 0 0 -9.1700 -4.7054 5.8470 C 0 0 0 0 0 0 -8.2009 -5.4617 5.7270 O 0 0 0 0 0 0 -7.7142 -2.7477 5.8346 C 0 0 0 0 0 0 -7.2993 -2.4423 4.3819 C 0 0 0 0 0 0 -5.8997 -1.8198 4.2930 C 0 0 0 0 0 0 -5.4876 -1.5098 2.8457 C 0 0 0 0 0 0 -4.0834 -0.8856 2.7498 C 0 0 0 0 0 0 -3.6877 -0.5194 1.3169 C 0 0 0 0 0 0 -4.1480 -1.1356 0.3589 O 0 0 0 0 0 0 -2.8262 0.4913 1.1708 N 0 0 0 0 0 0 -2.3549 0.9727 -0.1177 C 0 0 0 0 0 0 -1.2199 1.9666 0.0434 C 0 0 0 0 0 0 -0.0682 1.6131 0.7965 C 0 0 0 0 0 0 0.9973 2.5276 0.9608 C 0 0 0 0 0 0 0.8763 3.7881 0.3556 C 0 0 0 0 0 0 -0.2388 4.1344 -0.3788 C 0 0 0 0 0 0 -1.3103 3.2453 -0.5579 C 0 0 0 0 0 0 -0.0982 5.3991 -0.8498 O 0 0 0 0 0 0 1.1523 5.8434 -0.3891 C 0 0 0 0 0 0 1.7524 4.8241 0.3687 O 0 0 0 0 0 0 -16.6066 -8.4069 5.3619 H 0 0 0 0 0 0 -15.8712 -9.8226 6.1212 H 0 0 0 0 0 0 -16.4675 -8.4972 7.1258 H 0 0 0 0 0 0 -12.2502 -8.2506 5.9185 H 0 0 0 0 0 0 -9.9499 -7.3655 5.7792 H 0 0 0 0 0 0 -13.7866 -4.2168 6.2365 H 0 0 0 0 0 0 -6.9728 -3.4030 6.2962 H 0 0 0 0 0 0 -7.6599 -1.8342 6.4300 H 0 0 0 0 0 0 -8.0235 -1.7637 3.9279 H 0 0 0 0 0 0 -7.3221 -3.3599 3.7917 H 0 0 0 0 0 0 -5.1723 -2.4985 4.7408 H 0 0 0 0 0 0 -5.8735 -0.9030 4.8838 H 0 0 0 0 0 0 -6.2166 -0.8348 2.3943 H 0 0 0 0 0 0 -5.5181 -2.4278 2.2558 H 0 0 0 0 0 0 -3.3406 -1.5818 3.1401 H 0 0 0 0 0 0 -4.0402 0.0083 3.3729 H 0 0 0 0 0 0 -2.4884 0.9693 1.9909 H 0 0 0 0 0 0 -3.1881 1.4249 -0.6586 H 0 0 0 0 0 0 -2.0034 0.1347 -0.7231 H 0 0 0 0 0 0 0.0027 0.6324 1.2450 H 0 0 0 0 0 0 1.8784 2.2689 1.5291 H 0 0 0 0 0 0 -2.1731 3.5398 -1.1370 H 0 0 0 0 0 0 1.7889 6.0896 -1.2398 H 0 0 0 0 0 0 1.0198 6.7308 0.2309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02952070 > -8.37628 > 0.000102732 > 1 $$$$ ZINC02952670 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.2838 3.1808 -0.2254 C 0 0 0 0 0 0 -0.0339 3.8335 -0.3246 C 0 0 0 0 0 0 1.1219 3.0375 -0.3234 C 0 0 0 0 0 0 1.0539 1.6631 -0.2286 C 0 0 0 0 0 0 -0.1743 0.9906 -0.1290 C 0 0 0 0 0 0 -1.3590 1.7664 -0.1288 C 0 0 0 0 0 0 -2.7129 1.0812 -0.0058 C 0 0 0 0 0 0 -3.0908 0.7960 1.3949 N 0 0 0 0 0 0 -3.6615 1.8056 2.1146 C 0 0 0 0 0 0 -3.9654 2.9041 1.6375 O 0 0 0 0 0 0 -3.9458 1.5361 3.5659 C 0 0 0 0 0 0 -4.5322 2.5044 4.4083 C 0 0 0 0 0 0 -4.7762 2.2024 5.7640 C 0 0 0 0 0 0 -4.4461 0.9271 6.2846 C 0 0 0 0 0 0 -3.8451 -0.0310 5.4393 C 0 0 0 0 0 0 -3.6038 0.2801 4.0876 C 0 0 0 0 0 0 -3.0114 -0.6518 3.2183 N 0 0 0 0 0 0 -2.7451 -1.5544 3.5835 H 0 0 0 0 0 0 -2.7438 -0.4204 1.9200 C 0 0 0 0 0 0 -2.2079 -1.3131 1.2661 O 0 0 0 0 0 0 -4.6816 0.5920 7.7284 C 0 0 0 0 0 0 -3.9552 -0.1999 8.3240 O 0 0 0 0 0 0 -5.7609 1.1542 8.2841 N 0 0 0 0 0 0 -6.1911 0.9150 9.6545 C 0 0 0 0 0 0 -7.2073 1.9757 10.0997 C 0 0 0 0 0 0 -7.7067 1.7392 11.5346 C 0 0 0 0 0 0 -8.6565 2.7687 11.9479 N 0 0 0 0 0 0 -8.2327 3.8925 12.7667 C 0 0 0 0 0 0 -9.4444 4.8369 12.8032 C 0 0 0 0 0 0 -10.6258 4.0219 12.2611 C 0 0 0 0 0 0 -9.9618 2.7995 11.6562 C 0 0 0 0 0 0 -10.5699 1.9702 10.9843 O 0 0 0 0 0 0 2.3073 1.1435 -0.2477 O 0 0 0 0 0 0 3.1758 2.2413 -0.3610 C 0 0 0 0 0 0 2.4200 3.4245 -0.4052 O 0 0 0 0 0 0 -2.1888 3.7721 -0.2173 H 0 0 0 0 0 0 0.0334 4.9087 -0.3969 H 0 0 0 0 0 0 -0.2045 -0.0870 -0.0540 H 0 0 0 0 0 0 -3.4704 1.6999 -0.4911 H 0 0 0 0 0 0 -2.6999 0.1742 -0.6132 H 0 0 0 0 0 0 -4.7865 3.4799 4.0165 H 0 0 0 0 0 0 -5.2056 2.9636 6.3995 H 0 0 0 0 0 0 -3.5732 -0.9986 5.8393 H 0 0 0 0 0 0 -6.3350 1.7362 7.6959 H 0 0 0 0 0 0 -6.6284 -0.0830 9.7171 H 0 0 0 0 0 0 -5.3263 0.9244 10.3216 H 0 0 0 0 0 0 -6.7558 2.9666 10.0313 H 0 0 0 0 0 0 -8.0599 1.9722 9.4182 H 0 0 0 0 0 0 -8.1839 0.7599 11.6089 H 0 0 0 0 0 0 -6.8657 1.7246 12.2289 H 0 0 0 0 0 0 -7.9837 3.5361 13.7675 H 0 0 0 0 0 0 -7.3512 4.3800 12.3478 H 0 0 0 0 0 0 -9.2662 5.7012 12.1617 H 0 0 0 0 0 0 -9.6349 5.2105 13.8100 H 0 0 0 0 0 0 -11.2005 4.5672 11.5123 H 0 0 0 0 0 0 -11.2982 3.7053 13.0586 H 0 0 0 0 0 0 3.7639 2.1488 -1.2748 H 0 0 0 0 0 0 3.8461 2.2672 0.4988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 35 1 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 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02952670 > 0.242424 > 7.35176e-05 > 1 $$$$ ZINC02953918 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.6945 3.9664 -0.8866 C 0 0 0 0 0 0 -0.1325 2.6994 -0.7633 C 0 0 0 0 0 0 0.4992 1.4945 -0.3944 C 0 0 0 0 0 0 -0.2423 0.3047 -0.2743 C 0 0 0 0 0 0 -1.6331 0.3026 -0.5307 C 0 0 0 0 0 0 -2.2641 1.5129 -0.8881 C 0 0 0 0 0 0 -1.5253 2.7088 -1.0102 C 0 0 0 0 0 0 -2.2385 3.9893 -1.4067 C 0 0 0 0 0 0 -2.4563 -0.8506 -0.4108 N 0 0 0 0 0 0 -2.1103 -2.1486 -0.4175 C 0 0 0 0 0 0 -0.9611 -2.5672 -0.5589 O 0 0 0 0 0 0 -3.2686 -3.1381 -0.2525 C 0 0 0 0 0 0 -2.7946 -4.5253 -0.3681 N 0 0 0 0 0 0 -2.4470 -5.2668 0.7026 C 0 0 0 0 0 0 -2.4751 -4.8326 1.8556 O 0 0 0 0 0 0 -2.0621 -6.6328 0.3361 C 0 0 0 0 0 0 -1.5976 -7.5225 1.2408 C 0 0 0 0 0 0 -1.2162 -8.9306 1.0310 C 0 0 0 0 0 0 -0.1539 -9.4532 1.7931 C 0 0 0 0 0 0 0.2710 -10.7821 1.6164 C 0 0 0 0 0 0 -0.3619 -11.6170 0.6647 C 0 0 0 0 0 0 -1.4283 -11.1060 -0.1077 C 0 0 0 0 0 0 -1.8481 -9.7656 0.0833 C 0 0 0 0 0 0 -2.0072 -11.9690 -1.0165 O 0 0 0 0 0 0 -3.0387 -11.4748 -1.8577 C 0 0 0 0 0 0 -0.0010 -12.9265 0.4339 O 0 0 0 0 0 0 1.0685 -13.4867 1.1929 C 0 0 0 0 0 0 1.2742 -14.9395 0.7593 C 0 0 0 0 0 0 2.1385 -15.6403 1.2719 O 0 0 0 0 0 0 0.4776 -15.4079 -0.1943 N 0 0 0 0 0 0 -2.2684 -6.8322 -1.4057 S 0 0 0 0 0 0 -2.8157 -5.1935 -1.5203 C 0 0 0 0 0 0 -3.2062 -4.7256 -2.5896 O 0 0 0 0 0 0 0.6340 4.3647 -1.8995 H 0 0 0 0 0 0 0.3362 4.7258 -0.1915 H 0 0 0 0 0 0 1.7452 3.7791 -0.6641 H 0 0 0 0 0 0 1.5611 1.4717 -0.1974 H 0 0 0 0 0 0 0.2784 -0.5928 0.0236 H 0 0 0 0 0 0 -3.3269 1.5277 -1.0793 H 0 0 0 0 0 0 -2.1254 4.7453 -0.6295 H 0 0 0 0 0 0 -1.8266 4.3827 -2.3363 H 0 0 0 0 0 0 -3.3052 3.8232 -1.5584 H 0 0 0 0 0 0 -3.4448 -0.6696 -0.3591 H 0 0 0 0 0 0 -3.7433 -2.9673 0.7152 H 0 0 0 0 0 0 -4.0310 -2.9240 -1.0034 H 0 0 0 0 0 0 -1.5321 -7.1912 2.2693 H 0 0 0 0 0 0 0.3500 -8.8314 2.5196 H 0 0 0 0 0 0 1.0899 -11.1353 2.2237 H 0 0 0 0 0 0 -2.6778 -9.3737 -0.4796 H 0 0 0 0 0 0 -3.3570 -12.2650 -2.5376 H 0 0 0 0 0 0 -3.9111 -11.1677 -1.2796 H 0 0 0 0 0 0 -2.6925 -10.6376 -2.4655 H 0 0 0 0 0 0 1.9953 -12.9364 1.0238 H 0 0 0 0 0 0 0.8398 -13.4689 2.2595 H 0 0 0 0 0 0 -0.2134 -14.7729 -0.5711 H 0 0 0 0 0 0 0.5798 -16.3575 -0.5087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC02953918 > -47.7708 > 6.58056e-05 > 1 $$$$ ZINC02960156 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.3348 6.7436 0.3930 C 0 0 0 0 0 0 -1.1008 7.6635 0.5660 C 0 0 0 0 0 0 -0.6449 7.6138 2.0460 C 0 0 0 0 0 0 0.0579 7.2118 -0.3806 C 0 0 0 0 0 0 0.5561 5.7752 -0.2371 C 0 0 0 0 0 0 0.0699 4.8767 -1.0377 N 0 0 0 0 0 0 0.5055 3.5385 -0.9740 C 0 0 0 0 0 0 0.1773 2.6839 -2.0486 C 0 0 0 0 0 0 0.5866 1.3342 -2.0485 C 0 0 0 0 0 0 1.3311 0.8157 -0.9702 C 0 0 0 0 0 0 1.6611 1.6494 0.1157 C 0 0 0 0 0 0 1.2399 2.9918 0.1096 C 0 0 0 0 0 0 1.6521 4.0509 1.4776 S 0 0 0 0 0 0 0.5814 3.9754 2.4823 O 0 0 0 0 0 0 3.0579 3.8459 1.8566 O 0 0 0 0 0 0 1.5407 5.5750 0.7335 N 0 0 0 0 0 0 -1.4614 9.1262 0.1503 C 0 0 0 0 0 0 -2.5661 9.8268 0.9545 C 0 0 0 0 0 0 -2.3060 10.3598 2.0299 O 0 0 0 0 0 0 -3.7919 9.8531 0.4159 N 0 0 0 0 0 0 -4.9574 10.4583 1.0521 C 0 0 0 0 0 0 -4.9476 11.9918 0.9303 C 0 0 0 0 0 0 -6.1745 12.6184 1.5649 C 0 0 0 0 0 0 -7.2856 12.9723 0.7683 C 0 0 0 0 0 0 -8.4253 13.5483 1.3646 C 0 0 0 0 0 0 -8.4516 13.7639 2.7553 C 0 0 0 0 0 0 -7.3468 13.4167 3.5566 C 0 0 0 0 0 0 -6.2072 12.8420 2.9588 C 0 0 0 0 0 0 -9.9015 14.5115 3.4928 S 0 0 0 0 0 0 -11.0947 13.7443 3.1143 O 0 0 0 0 0 0 -9.6100 14.8316 4.8962 O 0 0 0 0 0 0 -10.0058 16.0023 2.6844 N 0 0 0 0 0 0 -2.1173 5.7128 0.6764 H 0 0 0 0 0 0 -3.1701 7.0589 1.0192 H 0 0 0 0 0 0 -2.6830 6.7292 -0.6404 H 0 0 0 0 0 0 0.2245 8.2484 2.2216 H 0 0 0 0 0 0 -1.4290 7.9523 2.7243 H 0 0 0 0 0 0 -0.3958 6.6028 2.3686 H 0 0 0 0 0 0 0.9107 7.8815 -0.2594 H 0 0 0 0 0 0 -0.2555 7.3487 -1.4173 H 0 0 0 0 0 0 -0.3905 3.0663 -2.8849 H 0 0 0 0 0 0 0.3292 0.6955 -2.8814 H 0 0 0 0 0 0 1.6460 -0.2182 -0.9749 H 0 0 0 0 0 0 2.2299 1.2736 0.9540 H 0 0 0 0 0 0 1.6542 6.3403 1.3914 H 0 0 0 0 0 0 -0.5737 9.7548 0.2362 H 0 0 0 0 0 0 -1.7335 9.1569 -0.9055 H 0 0 0 0 0 0 -3.9315 9.3854 -0.4661 H 0 0 0 0 0 0 -5.8556 10.0540 0.5845 H 0 0 0 0 0 0 -4.9964 10.1634 2.1030 H 0 0 0 0 0 0 -4.0592 12.4040 1.4119 H 0 0 0 0 0 0 -4.8910 12.2876 -0.1179 H 0 0 0 0 0 0 -7.2708 12.8043 -0.2991 H 0 0 0 0 0 0 -9.2843 13.8253 0.7704 H 0 0 0 0 0 0 -7.3798 13.5898 4.6227 H 0 0 0 0 0 0 -5.3595 12.5712 3.5733 H 0 0 0 0 0 0 -10.9269 16.3937 2.8673 H 0 0 0 0 0 0 -9.2792 16.6157 3.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02960156 > -13.071 > 0.00011068 > 1 $$$$ ZINC02964504 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.5107 -11.1655 -8.4491 C 0 0 0 0 0 0 -0.9925 -11.0779 -8.2306 C 0 0 0 0 0 0 -0.2701 -10.8855 -9.5745 C 0 0 0 0 0 0 -0.6527 -9.9657 -7.2139 C 0 0 0 0 0 0 0.8191 -9.9410 -6.7429 C 0 0 1 0 0 0 1.4979 -9.8030 -7.5850 H 0 0 0 0 0 0 1.0809 -8.8244 -5.7305 C 0 0 0 0 0 0 0.8976 -7.6341 -5.9856 O 0 0 0 0 0 0 1.5215 -9.3988 -4.6060 N 0 0 0 0 0 0 1.5409 -10.7601 -4.8323 C 0 0 0 0 0 0 1.1591 -11.1416 -6.0048 N 0 0 0 0 0 0 1.9850 -11.6547 -3.7380 C 0 0 0 0 0 0 2.0394 -13.0577 -3.8721 C 0 0 0 0 0 0 2.4726 -13.8449 -2.7874 C 0 0 0 0 0 0 2.8481 -13.2283 -1.5776 C 0 0 0 0 0 0 2.7918 -11.8261 -1.4485 C 0 0 0 0 0 0 2.3598 -11.0274 -2.5272 C 0 0 0 0 0 0 2.3133 -9.6312 -2.3679 N 0 0 0 0 0 0 1.9169 -8.8677 -3.3480 C 0 0 0 0 0 0 1.8268 -7.0456 -3.2203 S 0 0 0 0 0 0 2.4005 -6.7744 -1.5135 C 0 0 0 0 0 0 2.4319 -5.3104 -1.0744 C 0 0 0 0 0 0 2.6366 -5.0362 0.1048 O 0 0 0 0 0 0 2.2356 -4.3652 -2.0043 N 0 0 0 0 0 0 2.2565 -2.9290 -1.7497 C 0 0 0 0 0 0 0.9464 -2.4440 -1.1065 C 0 0 0 0 0 0 0.9541 -0.9467 -0.8652 C 0 0 0 0 0 0 0.3776 -0.0712 -1.8114 C 0 0 0 0 0 0 0.3933 1.3199 -1.5858 C 0 0 0 0 0 0 0.9893 1.8304 -0.4172 C 0 0 0 0 0 0 1.5634 0.9642 0.5331 C 0 0 0 0 0 0 1.5464 -0.4268 0.3065 C 0 0 0 0 0 0 0.9844 3.5987 -0.1368 S 0 0 0 0 0 0 1.4004 3.8610 1.2471 O 0 0 0 0 0 0 1.6255 4.2766 -1.2703 O 0 0 0 0 0 0 -0.6684 3.9861 -0.2102 N 0 0 0 0 0 0 -2.9072 -10.2395 -8.8671 H 0 0 0 0 0 0 -2.7647 -11.9747 -9.1347 H 0 0 0 0 0 0 -3.0343 -11.3583 -7.5122 H 0 0 0 0 0 0 -0.6735 -12.0342 -7.8129 H 0 0 0 0 0 0 -0.5127 -9.9220 -10.0239 H 0 0 0 0 0 0 0.8124 -10.9390 -9.4609 H 0 0 0 0 0 0 -0.5523 -11.6624 -10.2858 H 0 0 0 0 0 0 -1.2987 -10.0705 -6.3405 H 0 0 0 0 0 0 -0.9059 -8.9967 -7.6483 H 0 0 0 0 0 0 1.7503 -13.5277 -4.8017 H 0 0 0 0 0 0 2.5166 -14.9205 -2.8833 H 0 0 0 0 0 0 3.1804 -13.8318 -0.7451 H 0 0 0 0 0 0 3.0819 -11.3642 -0.5154 H 0 0 0 0 0 0 3.4035 -7.1873 -1.4028 H 0 0 0 0 0 0 1.7525 -7.3236 -0.8296 H 0 0 0 0 0 0 2.0701 -4.6758 -2.9518 H 0 0 0 0 0 0 2.4194 -2.4128 -2.6963 H 0 0 0 0 0 0 3.1062 -2.6799 -1.1106 H 0 0 0 0 0 0 0.7833 -2.9498 -0.1533 H 0 0 0 0 0 0 0.0963 -2.7035 -1.7388 H 0 0 0 0 0 0 -0.0767 -0.4596 -2.7118 H 0 0 0 0 0 0 -0.0433 2.0040 -2.2994 H 0 0 0 0 0 0 2.0150 1.3700 1.4269 H 0 0 0 0 0 0 1.9910 -1.0928 1.0333 H 0 0 0 0 0 0 -1.1127 3.6651 0.6468 H 0 0 0 0 0 0 -0.7497 4.9965 -0.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02964504 > 5_S_11_7_4_6 > -12.9152 > 8.9447e-05 > 1 > 5_S_11_7_4_6 $$$$ ZINC02964505 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.1020 -10.6496 -8.7913 C 0 0 0 0 0 0 3.6881 -10.9503 -8.2697 C 0 0 0 0 0 0 3.5223 -12.4618 -8.0399 C 0 0 0 0 0 0 3.3848 -10.1082 -7.0092 C 0 0 0 0 0 0 1.8965 -10.0718 -6.5858 C 0 0 2 0 0 0 1.2516 -9.9621 -7.4590 H 0 0 0 0 0 0 1.5940 -8.9217 -5.6211 C 0 0 0 0 0 0 1.7754 -7.7393 -5.9123 O 0 0 0 0 0 0 1.1194 -9.4583 -4.4918 N 0 0 0 0 0 0 1.1069 -10.8258 -4.6731 C 0 0 0 0 0 0 1.5270 -11.2455 -5.8188 N 0 0 0 0 0 0 0.6245 -11.6841 -3.5661 C 0 0 0 0 0 0 0.5749 -13.0909 -3.6553 C 0 0 0 0 0 0 0.1035 -13.8420 -2.5611 C 0 0 0 0 0 0 -0.3148 -13.1859 -1.3866 C 0 0 0 0 0 0 -0.2629 -11.7801 -1.3022 C 0 0 0 0 0 0 0.2072 -11.0173 -2.3909 C 0 0 0 0 0 0 0.2486 -9.6164 -2.2767 N 0 0 0 0 0 0 0.6803 -8.8858 -3.2668 C 0 0 0 0 0 0 0.7700 -7.0606 -3.1955 S 0 0 0 0 0 0 0.1353 -6.7331 -1.5204 C 0 0 0 0 0 0 0.0897 -5.2554 -1.1316 C 0 0 0 0 0 0 -0.1539 -4.9423 0.0304 O 0 0 0 0 0 0 0.3166 -4.3415 -2.0855 N 0 0 0 0 0 0 0.2872 -2.8976 -1.8798 C 0 0 0 0 0 0 1.5748 -2.3900 -1.2092 C 0 0 0 0 0 0 1.5590 -0.8855 -1.0182 C 0 0 0 0 0 0 0.9191 -0.3272 0.1099 C 0 0 0 0 0 0 0.8953 1.0704 0.2887 C 0 0 0 0 0 0 1.5090 1.9052 -0.6643 C 0 0 0 0 0 0 2.1536 1.3566 -1.7897 C 0 0 0 0 0 0 2.1760 -0.0415 -1.9677 C 0 0 0 0 0 0 1.4929 3.6785 -0.4166 S 0 0 0 0 0 0 2.5040 4.2858 -1.2918 O 0 0 0 0 0 0 0.1059 4.1593 -0.4026 O 0 0 0 0 0 0 2.0835 3.8466 1.1681 N 0 0 0 0 0 0 5.8623 -10.9188 -8.0572 H 0 0 0 0 0 0 5.3125 -11.2053 -9.7057 H 0 0 0 0 0 0 5.2231 -9.5905 -9.0218 H 0 0 0 0 0 0 2.9882 -10.6526 -9.0522 H 0 0 0 0 0 0 3.8003 -13.0288 -8.9288 H 0 0 0 0 0 0 4.1447 -12.8102 -7.2152 H 0 0 0 0 0 0 2.4893 -12.7219 -7.8106 H 0 0 0 0 0 0 3.6985 -9.0832 -7.2171 H 0 0 0 0 0 0 4.0096 -10.4361 -6.1769 H 0 0 0 0 0 0 0.8970 -13.5910 -4.5580 H 0 0 0 0 0 0 0.0628 -14.9203 -2.6227 H 0 0 0 0 0 0 -0.6765 -13.7617 -0.5468 H 0 0 0 0 0 0 -0.5859 -11.2877 -0.3959 H 0 0 0 0 0 0 0.7576 -7.2593 -0.7958 H 0 0 0 0 0 0 -0.8715 -7.1422 -1.4324 H 0 0 0 0 0 0 0.5134 -4.6833 -3.0161 H 0 0 0 0 0 0 -0.5837 -2.6283 -1.2786 H 0 0 0 0 0 0 0.1566 -2.4134 -2.8481 H 0 0 0 0 0 0 2.4458 -2.6697 -1.8032 H 0 0 0 0 0 0 1.7054 -2.8633 -0.2346 H 0 0 0 0 0 0 0.4433 -0.9685 0.8392 H 0 0 0 0 0 0 0.4086 1.5118 1.1465 H 0 0 0 0 0 0 2.6238 2.0109 -2.5097 H 0 0 0 0 0 0 2.6675 -0.4599 -2.8345 H 0 0 0 0 0 0 3.0868 3.6792 1.1582 H 0 0 0 0 0 0 1.8810 4.7937 1.4797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02964505 > 5_R_11_7_4_6 > -12.0045 > 0.000102546 > 1 > 5_R_11_7_4_6 $$$$ ZINC02964623 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.6298 -10.9478 -8.9113 C 0 0 0 0 0 0 -1.2588 -11.0299 -8.2240 C 0 0 0 0 0 0 -1.0362 -9.9674 -7.1243 C 0 0 1 0 0 0 -1.2804 -8.9969 -7.5609 H 0 0 0 0 0 0 -1.9915 -10.1792 -5.9268 C 0 0 0 0 0 0 0.4648 -9.9009 -6.7239 C 0 0 1 0 0 0 1.0783 -9.7543 -7.6146 H 0 0 0 0 0 0 0.8112 -8.7794 -5.7397 C 0 0 0 0 0 0 0.6000 -7.5899 -5.9774 O 0 0 0 0 0 0 1.3569 -9.3521 -4.6612 N 0 0 0 0 0 0 1.3721 -10.7133 -4.8929 C 0 0 0 0 0 0 0.8895 -11.0993 -6.0265 N 0 0 0 0 0 0 1.9255 -11.6042 -3.8466 C 0 0 0 0 0 0 1.9854 -13.0061 -3.9897 C 0 0 0 0 0 0 2.5256 -13.7900 -2.9518 C 0 0 0 0 0 0 3.0018 -13.1713 -1.7791 C 0 0 0 0 0 0 2.9392 -11.7702 -1.6404 C 0 0 0 0 0 0 2.4005 -10.9749 -2.6726 C 0 0 0 0 0 0 2.3496 -9.5799 -2.5043 N 0 0 0 0 0 0 1.8557 -8.8194 -3.4413 C 0 0 0 0 0 0 1.7483 -6.9996 -3.2966 S 0 0 0 0 0 0 2.4679 -6.7254 -1.6464 C 0 0 0 0 0 0 2.5147 -5.2628 -1.2045 C 0 0 0 0 0 0 2.8133 -4.9897 -0.0453 O 0 0 0 0 0 0 2.2280 -4.3173 -2.1103 N 0 0 0 0 0 0 2.2492 -2.8819 -1.8516 C 0 0 0 0 0 0 0.9904 -2.4186 -1.0993 C 0 0 0 0 0 0 0.9964 -0.9222 -0.8524 C 0 0 0 0 0 0 0.3303 -0.0521 -1.7432 C 0 0 0 0 0 0 0.3445 1.3383 -1.5131 C 0 0 0 0 0 0 1.0284 1.8536 -0.3959 C 0 0 0 0 0 0 1.6923 0.9927 0.4991 C 0 0 0 0 0 0 1.6767 -0.3976 0.2683 C 0 0 0 0 0 0 1.0212 3.6206 -0.1077 S 0 0 0 0 0 0 1.5473 3.8843 1.2378 O 0 0 0 0 0 0 1.5556 4.3119 -1.2876 O 0 0 0 0 0 0 -0.6375 3.9836 -0.0413 N 0 0 0 0 0 0 -3.4429 -11.1788 -8.2237 H 0 0 0 0 0 0 -2.8076 -9.9543 -9.3238 H 0 0 0 0 0 0 -2.6904 -11.6615 -9.7334 H 0 0 0 0 0 0 -0.4923 -10.9143 -8.9914 H 0 0 0 0 0 0 -1.1158 -12.0292 -7.8104 H 0 0 0 0 0 0 -1.8423 -11.1554 -5.4645 H 0 0 0 0 0 0 -1.8519 -9.4208 -5.1567 H 0 0 0 0 0 0 -3.0351 -10.1177 -6.2332 H 0 0 0 0 0 0 1.6188 -13.4777 -4.8907 H 0 0 0 0 0 0 2.5746 -14.8647 -3.0549 H 0 0 0 0 0 0 3.4162 -13.7722 -0.9823 H 0 0 0 0 0 0 3.3069 -11.3066 -0.7359 H 0 0 0 0 0 0 3.4833 -7.1222 -1.6279 H 0 0 0 0 0 0 1.8925 -7.2878 -0.9104 H 0 0 0 0 0 0 1.9881 -4.6269 -3.0421 H 0 0 0 0 0 0 2.3251 -2.3600 -2.8060 H 0 0 0 0 0 0 3.1455 -2.6224 -1.2842 H 0 0 0 0 0 0 0.9146 -2.9301 -0.1382 H 0 0 0 0 0 0 0.0944 -2.6885 -1.6597 H 0 0 0 0 0 0 -0.1918 -0.4441 -2.6044 H 0 0 0 0 0 0 -0.1600 2.0182 -2.1846 H 0 0 0 0 0 0 2.2109 1.4021 1.3541 H 0 0 0 0 0 0 2.1900 -1.0594 0.9524 H 0 0 0 0 0 0 -1.0040 3.6530 0.8482 H 0 0 0 0 0 0 -0.7405 4.9929 -0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02964623 > 3_R_6_2_5_4 > 6_S_12_8_3_7 > -8.79192 > 6.81403e-05 > 1 > 3_R_6_2_5_4 > 6_S_12_8_3_7 $$$$ ZINC02964624 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.9340 1.9096 1.2208 C 0 0 0 0 0 0 2.8280 2.1886 0.1911 C 0 0 0 0 0 0 1.5211 1.3834 0.4136 C 0 0 2 0 0 0 1.2144 1.5300 1.4508 H 0 0 0 0 0 0 1.7893 -0.1257 0.2227 C 0 0 0 0 0 0 0.3689 1.9108 -0.4987 C 0 0 1 0 0 0 0.6313 1.7720 -1.5489 H 0 0 0 0 0 0 -1.0094 1.2713 -0.2554 C 0 0 0 0 0 0 -1.2532 0.0835 -0.4686 O 0 0 0 0 0 0 -1.8357 2.2368 0.1617 N 0 0 0 0 0 0 -1.1207 3.4144 0.1334 C 0 0 0 0 0 0 0.1111 3.3151 -0.2358 N 0 0 0 0 0 0 -1.8082 4.6727 0.5063 C 0 0 0 0 0 0 -1.1611 5.9260 0.5091 C 0 0 0 0 0 0 -1.8808 7.0809 0.8726 C 0 0 0 0 0 0 -3.2396 6.9783 1.2301 C 0 0 0 0 0 0 -3.8818 5.7238 1.2258 C 0 0 0 0 0 0 -3.1717 4.5606 0.8640 C 0 0 0 0 0 0 -3.8380 3.3227 0.8722 N 0 0 0 0 0 0 -3.2055 2.2304 0.5444 C 0 0 0 0 0 0 -3.9939 0.5802 0.5579 S 0 0 0 0 0 0 -5.6878 0.9931 1.0843 C 0 0 0 0 0 0 -6.6392 -0.2001 1.1771 C 0 0 0 0 0 0 -7.8234 -0.0104 1.4401 O 0 0 0 0 0 0 -6.1420 -1.4267 0.9653 N 0 0 0 0 0 0 -6.9135 -2.6626 1.0377 C 0 0 0 0 0 0 -7.7596 -2.8827 -0.2276 C 0 0 0 0 0 0 -8.5427 -4.1802 -0.1669 C 0 0 0 0 0 0 -8.0292 -5.3496 -0.7696 C 0 0 0 0 0 0 -8.7571 -6.5549 -0.7055 C 0 0 0 0 0 0 -9.9944 -6.5865 -0.0337 C 0 0 0 0 0 0 -10.5148 -5.4241 0.5659 C 0 0 0 0 0 0 -9.7864 -4.2195 0.5005 C 0 0 0 0 0 0 -10.9380 -8.1067 0.0354 S 0 0 0 0 0 0 -10.4050 -9.0383 -0.9672 O 0 0 0 0 0 0 -11.1160 -8.5103 1.4356 O 0 0 0 0 0 0 -12.4673 -7.6313 -0.5334 N 0 0 0 0 0 0 3.5698 2.0459 2.2395 H 0 0 0 0 0 0 4.3306 0.8987 1.1344 H 0 0 0 0 0 0 4.7709 2.5935 1.0773 H 0 0 0 0 0 0 3.2085 2.0069 -0.8148 H 0 0 0 0 0 0 2.6191 3.2576 0.2364 H 0 0 0 0 0 0 0.9220 -0.7331 0.4778 H 0 0 0 0 0 0 2.0600 -0.3525 -0.8088 H 0 0 0 0 0 0 2.5948 -0.4818 0.8626 H 0 0 0 0 0 0 -0.1184 6.0013 0.2337 H 0 0 0 0 0 0 -1.3911 8.0443 0.8769 H 0 0 0 0 0 0 -3.7924 7.8640 1.5090 H 0 0 0 0 0 0 -4.9244 5.6571 1.5025 H 0 0 0 0 0 0 -5.6504 1.4791 2.0595 H 0 0 0 0 0 0 -6.1115 1.7143 0.3848 H 0 0 0 0 0 0 -5.1559 -1.4955 0.7542 H 0 0 0 0 0 0 -6.2213 -3.4944 1.1715 H 0 0 0 0 0 0 -7.5535 -2.6466 1.9224 H 0 0 0 0 0 0 -8.4619 -2.0581 -0.3609 H 0 0 0 0 0 0 -7.1221 -2.8864 -1.1126 H 0 0 0 0 0 0 -7.0778 -5.3289 -1.2820 H 0 0 0 0 0 0 -8.3737 -7.4549 -1.1646 H 0 0 0 0 0 0 -11.4674 -5.4696 1.0740 H 0 0 0 0 0 0 -10.1835 -3.3277 0.9655 H 0 0 0 0 0 0 -12.4118 -7.5041 -1.5411 H 0 0 0 0 0 0 -13.1312 -8.3663 -0.3007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02964624 > 3_S_6_2_5_4 > 6_S_12_8_3_7 > -6.92964 > 8.43485e-05 > 1 > 3_S_6_2_5_4 > 6_S_12_8_3_7 $$$$ ZINC02964626 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.4960 -11.4548 -9.8098 C 0 0 0 0 0 0 1.4623 -11.2693 -8.6880 C 0 0 0 0 0 0 1.6691 -9.9982 -7.8236 C 0 0 1 0 0 0 2.7058 -9.9950 -7.4821 H 0 0 0 0 0 0 1.4654 -8.7324 -8.6850 C 0 0 0 0 0 0 0.7549 -10.0192 -6.5580 C 0 0 2 0 0 0 -0.2949 -10.0115 -6.8559 H 0 0 0 0 0 0 0.9837 -8.8699 -5.5606 C 0 0 0 0 0 0 0.7576 -7.6886 -5.8236 O 0 0 0 0 0 0 1.4050 -9.4090 -4.4114 N 0 0 0 0 0 0 1.3923 -10.7762 -4.5831 C 0 0 0 0 0 0 1.0297 -11.1927 -5.7486 N 0 0 0 0 0 0 1.7731 -11.6397 -3.4410 C 0 0 0 0 0 0 1.7919 -13.0479 -3.5198 C 0 0 0 0 0 0 2.1620 -13.8040 -2.3906 C 0 0 0 0 0 0 2.5103 -13.1514 -1.1916 C 0 0 0 0 0 0 2.4900 -11.7442 -1.1178 C 0 0 0 0 0 0 2.1214 -10.9766 -2.2416 C 0 0 0 0 0 0 2.1137 -9.5744 -2.1390 N 0 0 0 0 0 0 1.7793 -8.8395 -3.1631 C 0 0 0 0 0 0 1.7721 -7.0111 -3.1174 S 0 0 0 0 0 0 2.2922 -6.6903 -1.4018 C 0 0 0 0 0 0 2.3677 -5.2117 -1.0205 C 0 0 0 0 0 0 2.6254 -4.8981 0.1384 O 0 0 0 0 0 0 2.1472 -4.2975 -1.9757 N 0 0 0 0 0 0 2.2030 -2.8536 -1.7761 C 0 0 0 0 0 0 0.9306 -2.3213 -1.0957 C 0 0 0 0 0 0 0.9740 -0.8166 -0.9108 C 0 0 0 0 0 0 0.3633 0.0343 -1.8581 C 0 0 0 0 0 0 0.4114 1.4324 -1.6859 C 0 0 0 0 0 0 1.0753 1.9741 -0.5683 C 0 0 0 0 0 0 1.6829 1.1324 0.3825 C 0 0 0 0 0 0 1.6335 -0.2653 0.2094 C 0 0 0 0 0 0 1.1241 3.7478 -0.3277 S 0 0 0 0 0 0 2.5192 4.2046 -0.3278 O 0 0 0 0 0 0 0.1159 4.3692 -1.1964 O 0 0 0 0 0 0 0.5507 3.9320 1.2614 N 0 0 0 0 0 0 2.4023 -10.6950 -10.5849 H 0 0 0 0 0 0 3.5137 -11.4190 -9.4201 H 0 0 0 0 0 0 2.3641 -12.4224 -10.2947 H 0 0 0 0 0 0 1.5166 -12.1592 -8.0606 H 0 0 0 0 0 0 0.4570 -11.2702 -9.1112 H 0 0 0 0 0 0 0.4334 -8.6476 -9.0265 H 0 0 0 0 0 0 1.7093 -7.8210 -8.1411 H 0 0 0 0 0 0 2.1067 -8.7292 -9.5647 H 0 0 0 0 0 0 1.5235 -13.5455 -4.4412 H 0 0 0 0 0 0 2.1785 -14.8833 -2.4440 H 0 0 0 0 0 0 2.7943 -13.7309 -0.3249 H 0 0 0 0 0 0 2.7598 -11.2544 -0.1929 H 0 0 0 0 0 0 3.2722 -7.1382 -1.2357 H 0 0 0 0 0 0 1.5971 -7.1834 -0.7215 H 0 0 0 0 0 0 1.9414 -4.6398 -2.9042 H 0 0 0 0 0 0 2.3330 -2.3755 -2.7475 H 0 0 0 0 0 0 3.0839 -2.5969 -1.1840 H 0 0 0 0 0 0 0.8009 -2.7887 -0.1181 H 0 0 0 0 0 0 0.0495 -2.5882 -1.6806 H 0 0 0 0 0 0 -0.1431 -0.3789 -2.7189 H 0 0 0 0 0 0 -0.0539 2.0921 -2.4042 H 0 0 0 0 0 0 2.1848 1.5686 1.2342 H 0 0 0 0 0 0 2.1046 -0.9119 0.9370 H 0 0 0 0 0 0 -0.4554 3.7819 1.2610 H 0 0 0 0 0 0 0.7722 4.8767 1.5676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02964626 > 3_R_6_2_5_4 > 6_R_12_8_3_7 > -6.92964 > 6.60598e-05 > 1 > 3_R_6_2_5_4 > 6_R_12_8_3_7 $$$$ ZINC02964627 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.0860 -10.8323 -9.0347 C 0 0 0 0 0 0 3.7417 -10.9559 -8.3022 C 0 0 0 0 0 0 3.5231 -9.8999 -7.1955 C 0 0 2 0 0 0 3.7227 -8.9227 -7.6398 H 0 0 0 0 0 0 4.5237 -10.0812 -6.0305 C 0 0 0 0 0 0 2.0348 -9.8793 -6.7456 C 0 0 2 0 0 0 1.3879 -9.7523 -7.6154 H 0 0 0 0 0 0 1.6870 -8.7682 -5.7502 C 0 0 0 0 0 0 1.8534 -7.5730 -5.9945 O 0 0 0 0 0 0 1.1952 -9.3565 -4.6543 N 0 0 0 0 0 0 1.2143 -10.7177 -4.8857 C 0 0 0 0 0 0 1.6706 -11.0896 -6.0347 N 0 0 0 0 0 0 0.7235 -11.6244 -3.8218 C 0 0 0 0 0 0 0.7021 -13.0276 -3.9631 C 0 0 0 0 0 0 0.2209 -13.8269 -2.9080 C 0 0 0 0 0 0 -0.2349 -13.2222 -1.7200 C 0 0 0 0 0 0 -0.2109 -11.8197 -1.5832 C 0 0 0 0 0 0 0.2685 -11.0090 -2.6325 C 0 0 0 0 0 0 0.2820 -9.6130 -2.4657 N 0 0 0 0 0 0 0.7210 -8.8384 -3.4184 C 0 0 0 0 0 0 0.7771 -7.0160 -3.2769 S 0 0 0 0 0 0 0.1045 -6.7629 -1.6038 C 0 0 0 0 0 0 0.0274 -5.3020 -1.1602 C 0 0 0 0 0 0 -0.2408 -5.0373 0.0084 O 0 0 0 0 0 0 0.2547 -4.3488 -2.0748 N 0 0 0 0 0 0 0.1979 -2.9146 -1.8152 C 0 0 0 0 0 0 1.4661 -2.4122 -1.1049 C 0 0 0 0 0 0 1.4223 -0.9165 -0.8577 C 0 0 0 0 0 0 0.7637 -0.4121 0.2851 C 0 0 0 0 0 0 0.7130 0.9772 0.5166 C 0 0 0 0 0 0 1.3200 1.8574 -0.3998 C 0 0 0 0 0 0 1.9820 1.3625 -1.5392 C 0 0 0 0 0 0 2.0313 -0.0270 -1.7699 C 0 0 0 0 0 0 1.2824 3.6241 -0.1116 S 0 0 0 0 0 0 0.6881 4.2976 -1.2730 O 0 0 0 0 0 0 0.7933 3.8725 1.2507 O 0 0 0 0 0 0 2.9304 4.0379 -0.1002 N 0 0 0 0 0 0 5.2193 -9.8341 -9.4526 H 0 0 0 0 0 0 5.9281 -11.0376 -8.3745 H 0 0 0 0 0 0 5.1412 -11.5444 -9.8584 H 0 0 0 0 0 0 3.6433 -11.9589 -7.8843 H 0 0 0 0 0 0 2.9470 -10.8646 -9.0438 H 0 0 0 0 0 0 5.5541 -9.9879 -6.3713 H 0 0 0 0 0 0 4.3865 -9.3269 -5.2559 H 0 0 0 0 0 0 4.4199 -11.0612 -5.5637 H 0 0 0 0 0 0 1.0529 -13.4884 -4.8759 H 0 0 0 0 0 0 0.2017 -14.9027 -3.0097 H 0 0 0 0 0 0 -0.6040 -13.8349 -0.9101 H 0 0 0 0 0 0 -0.5624 -11.3670 -0.6669 H 0 0 0 0 0 0 0.7210 -7.3066 -0.8873 H 0 0 0 0 0 0 -0.8970 -7.1906 -1.5517 H 0 0 0 0 0 0 0.4730 -4.6517 -3.0141 H 0 0 0 0 0 0 -0.6866 -2.6823 -1.2184 H 0 0 0 0 0 0 0.0743 -2.3960 -2.7665 H 0 0 0 0 0 0 2.3509 -2.6548 -1.6949 H 0 0 0 0 0 0 1.5894 -2.9203 -0.1470 H 0 0 0 0 0 0 0.2939 -1.0889 0.9856 H 0 0 0 0 0 0 0.2106 1.3712 1.3884 H 0 0 0 0 0 0 2.4428 2.0571 -2.2269 H 0 0 0 0 0 0 2.5364 -0.4035 -2.6481 H 0 0 0 0 0 0 2.9997 5.0499 -0.1795 H 0 0 0 0 0 0 3.3362 3.7195 0.7766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02964627 > 3_S_6_2_5_4 > 6_R_12_8_3_7 > -8.79192 > 6.17749e-05 > 1 > 3_S_6_2_5_4 > 6_R_12_8_3_7 $$$$ ZINC02965440 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.5621 -10.8952 -8.1252 C 0 0 0 0 0 0 -1.2798 -9.8503 -7.0322 C 0 0 0 0 0 0 -2.2044 -10.0756 -5.8171 C 0 0 0 0 0 0 0.2335 -9.7956 -6.6869 C 0 0 1 0 0 0 0.8138 -9.6468 -7.5993 H 0 0 0 0 0 0 0.6188 -8.6836 -5.7062 C 0 0 0 0 0 0 0.4047 -7.4912 -5.9265 O 0 0 0 0 0 0 1.1988 -9.2678 -4.6521 N 0 0 0 0 0 0 1.1990 -10.6272 -4.8952 C 0 0 0 0 0 0 0.6754 -11.0016 -6.0144 N 0 0 0 0 0 0 1.7837 -11.5293 -3.8759 C 0 0 0 0 0 0 1.8315 -12.9303 -4.0323 C 0 0 0 0 0 0 2.4033 -13.7253 -3.0200 C 0 0 0 0 0 0 2.9228 -13.1185 -1.8596 C 0 0 0 0 0 0 2.8723 -11.7184 -1.7075 C 0 0 0 0 0 0 2.3023 -10.9120 -2.7140 C 0 0 0 0 0 0 2.2645 -9.5182 -2.5328 N 0 0 0 0 0 0 1.7424 -8.7476 -3.4460 C 0 0 0 0 0 0 1.6501 -6.9284 -3.2832 S 0 0 0 0 0 0 2.4283 -6.6715 -1.6571 C 0 0 0 0 0 0 2.4987 -5.2127 -1.2056 C 0 0 0 0 0 0 2.8380 -4.9506 -0.0550 O 0 0 0 0 0 0 2.1873 -4.2584 -2.0938 N 0 0 0 0 0 0 2.2259 -2.8252 -1.8248 C 0 0 0 0 0 0 0.9961 -2.3607 -1.0267 C 0 0 0 0 0 0 1.0195 -0.8664 -0.7686 C 0 0 0 0 0 0 0.3289 0.0146 -1.6294 C 0 0 0 0 0 0 0.3592 1.4030 -1.3892 C 0 0 0 0 0 0 1.0837 1.9054 -0.2918 C 0 0 0 0 0 0 1.7724 1.0336 0.5734 C 0 0 0 0 0 0 1.7405 -0.3546 0.3324 C 0 0 0 0 0 0 1.0969 3.6702 0.0101 S 0 0 0 0 0 0 1.6701 3.9200 1.3390 O 0 0 0 0 0 0 1.5950 4.3677 -1.1818 O 0 0 0 0 0 0 -0.5563 4.0421 0.1358 N 0 0 0 0 0 0 -1.3376 -11.9044 -7.7779 H 0 0 0 0 0 0 -2.6084 -10.8748 -8.4312 H 0 0 0 0 0 0 -0.9578 -10.7096 -9.0135 H 0 0 0 0 0 0 -1.5427 -8.8779 -7.4534 H 0 0 0 0 0 0 -2.0815 -9.2972 -5.0640 H 0 0 0 0 0 0 -3.2522 -10.0644 -6.1187 H 0 0 0 0 0 0 -2.0130 -11.0372 -5.3398 H 0 0 0 0 0 0 1.4316 -13.3926 -4.9239 H 0 0 0 0 0 0 2.4431 -14.7993 -3.1335 H 0 0 0 0 0 0 3.3615 -13.7280 -1.0825 H 0 0 0 0 0 0 3.2734 -11.2640 -0.8126 H 0 0 0 0 0 0 3.4414 -7.0738 -1.6771 H 0 0 0 0 0 0 1.8758 -7.2366 -0.9058 H 0 0 0 0 0 0 1.9142 -4.5592 -3.0193 H 0 0 0 0 0 0 2.2726 -2.2962 -2.7772 H 0 0 0 0 0 0 3.1424 -2.5754 -1.2862 H 0 0 0 0 0 0 0.9498 -2.8794 -0.0676 H 0 0 0 0 0 0 0.0800 -2.6210 -1.5586 H 0 0 0 0 0 0 -0.2245 -0.3675 -2.4755 H 0 0 0 0 0 0 -0.1636 2.0912 -2.0378 H 0 0 0 0 0 0 2.3221 1.4333 1.4135 H 0 0 0 0 0 0 2.2728 -1.0248 0.9935 H 0 0 0 0 0 0 -0.8943 3.7065 1.0347 H 0 0 0 0 0 0 -0.6558 5.0526 0.0711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02965440 > 4_S_10_6_2_5 > -11.9672 > 8.70445e-05 > 1 > 4_S_10_6_2_5 $$$$ ZINC02965443 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7866 6.8350 -0.0068 C 0 0 0 0 0 0 -5.1924 5.3553 0.1469 C 0 0 0 0 0 0 -6.6907 5.2107 -0.1814 C 0 0 0 0 0 0 -4.2875 4.4147 -0.7026 C 0 0 2 0 0 0 -4.4603 4.5862 -1.7663 H 0 0 0 0 0 0 -4.4643 2.9151 -0.4113 C 0 0 0 0 0 0 -5.5153 2.3060 -0.6122 O 0 0 0 0 0 0 -3.2944 2.4512 0.0417 N 0 0 0 0 0 0 -2.4095 3.5079 0.0197 C 0 0 0 0 0 0 -2.8874 4.6336 -0.3907 N 0 0 0 0 0 0 -1.0116 3.2731 0.4509 C 0 0 0 0 0 0 -0.0344 4.2902 0.4644 C 0 0 0 0 0 0 1.2760 3.9918 0.8860 C 0 0 0 0 0 0 1.6027 2.6825 1.2907 C 0 0 0 0 0 0 0.6229 1.6697 1.2755 C 0 0 0 0 0 0 -0.6923 1.9564 0.8557 C 0 0 0 0 0 0 -1.6488 0.9260 0.8531 N 0 0 0 0 0 0 -2.8730 1.1625 0.4711 C 0 0 0 0 0 0 -4.1771 -0.1197 0.4552 S 0 0 0 0 0 0 -3.2612 -1.5743 1.0566 C 0 0 0 0 0 0 -4.0861 -2.8583 1.1470 C 0 0 0 0 0 0 -3.5292 -3.9171 1.4238 O 0 0 0 0 0 0 -5.4048 -2.7828 0.9194 N 0 0 0 0 0 0 -6.3281 -3.9100 0.9878 C 0 0 0 0 0 0 -6.2499 -4.7897 -0.2713 C 0 0 0 0 0 0 -7.2278 -5.9477 -0.2152 C 0 0 0 0 0 0 -6.8736 -7.1339 0.4638 C 0 0 0 0 0 0 -7.7811 -8.2103 0.5250 C 0 0 0 0 0 0 -9.0418 -8.0946 -0.0904 C 0 0 0 0 0 0 -9.4013 -6.9169 -0.7738 C 0 0 0 0 0 0 -8.4929 -5.8408 -0.8337 C 0 0 0 0 0 0 -10.1791 -9.4762 -0.0263 S 0 0 0 0 0 0 -10.5207 -9.7658 1.3717 O 0 0 0 0 0 0 -11.2206 -9.2768 -1.0426 O 0 0 0 0 0 0 -9.2310 -10.7751 -0.5759 N 0 0 0 0 0 0 -4.8490 7.1559 -1.0470 H 0 0 0 0 0 0 -5.4334 7.4865 0.5813 H 0 0 0 0 0 0 -3.7659 7.0131 0.3330 H 0 0 0 0 0 0 -5.0654 5.0927 1.1988 H 0 0 0 0 0 0 -7.0680 4.2159 0.0543 H 0 0 0 0 0 0 -7.2907 5.9158 0.3945 H 0 0 0 0 0 0 -6.8853 5.3971 -1.2380 H 0 0 0 0 0 0 -0.2883 5.2937 0.1530 H 0 0 0 0 0 0 2.0296 4.7663 0.8988 H 0 0 0 0 0 0 2.6079 2.4529 1.6142 H 0 0 0 0 0 0 0.8849 0.6690 1.5885 H 0 0 0 0 0 0 -2.4132 -1.7582 0.3962 H 0 0 0 0 0 0 -2.8544 -1.3575 2.0447 H 0 0 0 0 0 0 -5.7840 -1.8729 0.6960 H 0 0 0 0 0 0 -6.1178 -4.5056 1.8787 H 0 0 0 0 0 0 -7.3398 -3.5210 1.1074 H 0 0 0 0 0 0 -6.4478 -4.1925 -1.1624 H 0 0 0 0 0 0 -5.2419 -5.1906 -0.3904 H 0 0 0 0 0 0 -5.9070 -7.2207 0.9409 H 0 0 0 0 0 0 -7.5242 -9.1239 1.0418 H 0 0 0 0 0 0 -10.3711 -6.8457 -1.2448 H 0 0 0 0 0 0 -8.7728 -4.9364 -1.3550 H 0 0 0 0 0 0 -9.7166 -11.6385 -0.3438 H 0 0 0 0 0 0 -9.1165 -10.6878 -1.5829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02965443 > 4_R_10_6_2_5 > -10.6818 > 7.70357e-05 > 1 > 4_R_10_6_2_5 $$$$ ZINC02967870 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.3189 2.5949 0.5794 C 0 0 0 0 0 0 1.1975 1.6037 0.5161 C 0 0 0 0 0 0 -0.1548 1.8228 0.1210 C 0 0 0 0 0 0 -0.7207 0.5858 0.2552 C 0 0 0 0 0 0 0.2479 -0.2823 0.6987 N 0 0 0 0 0 0 0.1426 -1.2688 0.8945 H 0 0 0 0 0 0 1.4305 0.3424 0.8599 N 0 0 0 0 0 0 -1.9991 0.1978 0.0160 N 0 0 0 0 0 0 -3.0431 0.9268 -0.4212 C 0 0 0 0 0 0 -2.9927 2.1259 -0.6845 O 0 0 0 0 0 0 -4.3770 0.1991 -0.5974 C 0 0 0 0 0 0 -4.3354 -1.5816 -0.2149 S 0 0 0 0 0 0 -6.0645 -2.0706 -0.5552 C 0 0 0 0 0 0 -6.9760 -1.2303 -0.9590 N 0 0 0 0 0 0 -8.2926 -1.6662 -1.1912 C 0 0 0 0 0 0 -9.2565 -0.7336 -1.6262 C 0 0 0 0 0 0 -10.5845 -1.1402 -1.8652 C 0 0 0 0 0 0 -10.9610 -2.4838 -1.6710 C 0 0 0 0 0 0 -10.0072 -3.4248 -1.2369 C 0 0 0 0 0 0 -8.6792 -3.0130 -0.9992 C 0 0 0 0 0 0 -7.6193 -3.9429 -0.5447 C 0 0 0 0 0 0 -7.7703 -5.2067 -0.3303 N 0 0 0 0 0 0 -6.4792 -5.7130 0.1034 C 0 0 2 0 0 0 -6.5243 -6.0375 1.1453 H 0 0 0 0 0 0 -5.5821 -4.4790 0.0303 C 0 0 0 0 0 0 -4.3764 -4.5102 0.2769 O 0 0 0 0 0 0 -6.3485 -3.4468 -0.3389 N 0 0 0 0 0 0 -5.9753 -6.8534 -0.8097 C 0 0 0 0 0 0 -6.5591 -8.2107 -0.4236 C 0 0 0 0 0 0 -6.3599 -8.6748 0.6964 O 0 0 0 0 0 0 -7.2715 -8.8555 -1.3510 N 0 0 0 0 0 0 -7.8979 -10.1499 -1.1435 C 0 0 0 0 0 0 -8.6466 -10.6045 -2.3566 C 0 0 0 0 0 0 -9.3778 -11.7257 -2.6354 C 0 0 0 0 0 0 -9.8473 -11.5812 -3.9705 C 0 0 0 0 0 0 -9.3684 -10.3805 -4.4112 C 0 0 0 0 0 0 -8.6343 -9.7716 -3.4404 O 0 0 0 0 0 0 1.9875 3.5865 0.2722 H 0 0 0 0 0 0 2.7129 2.6735 1.5926 H 0 0 0 0 0 0 3.1382 2.2988 -0.0755 H 0 0 0 0 0 0 -0.6197 2.7421 -0.2050 H 0 0 0 0 0 0 -2.2105 -0.7740 0.1838 H 0 0 0 0 0 0 -5.1183 0.6830 0.0392 H 0 0 0 0 0 0 -4.7064 0.3341 -1.6281 H 0 0 0 0 0 0 -8.9797 0.3002 -1.7777 H 0 0 0 0 0 0 -11.3161 -0.4177 -2.1977 H 0 0 0 0 0 0 -11.9806 -2.7921 -1.8542 H 0 0 0 0 0 0 -10.2934 -4.4563 -1.0864 H 0 0 0 0 0 0 -6.1698 -6.6288 -1.8590 H 0 0 0 0 0 0 -4.8924 -6.9512 -0.7168 H 0 0 0 0 0 0 -7.4235 -8.4316 -2.2535 H 0 0 0 0 0 0 -7.1328 -10.8837 -0.8851 H 0 0 0 0 0 0 -8.5779 -10.0892 -0.2922 H 0 0 0 0 0 0 -9.5530 -12.5501 -1.9591 H 0 0 0 0 0 0 -10.4584 -12.2687 -4.5375 H 0 0 0 0 0 0 -9.4507 -9.8352 -5.3408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 M END > ZINC02967870 > 23_S_22_25_28_24 > -20.294 > 0.000118856 > 1 > 23_S_22_25_28_24 $$$$ ZINC02967870 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.3296 2.7123 0.5929 C 0 0 0 0 0 0 1.2170 1.7212 0.5468 C 0 0 0 0 0 0 -0.0768 1.8405 0.1231 C 0 0 0 0 0 0 -0.6248 0.5409 0.3366 C 0 0 0 0 0 0 0.2432 -0.3135 0.8463 N 0 0 0 0 0 0 2.2190 0.0185 1.3438 H 0 0 0 0 0 0 1.3676 0.4183 0.9713 N 0 0 0 0 0 0 -1.9434 0.1275 0.0613 N 0 0 0 0 0 0 -2.9663 0.8312 -0.4531 C 0 0 0 0 0 0 -2.9009 2.0145 -0.7813 O 0 0 0 0 0 0 -4.2988 0.1031 -0.6359 C 0 0 0 0 0 0 -4.2840 -1.6699 -0.2175 S 0 0 0 0 0 0 -6.0148 -2.1387 -0.5799 C 0 0 0 0 0 0 -6.9038 -1.2909 -1.0179 N 0 0 0 0 0 0 -8.2233 -1.7074 -1.2679 C 0 0 0 0 0 0 -9.1612 -0.7664 -1.7399 C 0 0 0 0 0 0 -10.4915 -1.1538 -1.9976 C 0 0 0 0 0 0 -10.8961 -2.4865 -1.7853 C 0 0 0 0 0 0 -9.9681 -3.4356 -1.3143 C 0 0 0 0 0 0 -8.6378 -3.0429 -1.0580 C 0 0 0 0 0 0 -7.6040 -3.9821 -0.5645 C 0 0 0 0 0 0 -7.7833 -5.2386 -0.3297 N 0 0 0 0 0 0 -6.5112 -5.7597 0.1407 C 0 0 2 0 0 0 -6.5839 -6.0643 1.1870 H 0 0 0 0 0 0 -5.5900 -4.5437 0.0630 C 0 0 0 0 0 0 -4.3913 -4.5941 0.3349 O 0 0 0 0 0 0 -6.3287 -3.5050 -0.3420 N 0 0 0 0 0 0 -6.0083 -6.9254 -0.7401 C 0 0 0 0 0 0 -6.6484 -8.2604 -0.3646 C 0 0 0 0 0 0 -6.5136 -8.7164 0.7683 O 0 0 0 0 0 0 -7.3374 -8.8959 -1.3158 N 0 0 0 0 0 0 -8.0109 -10.1684 -1.1217 C 0 0 0 0 0 0 -8.7201 -10.6156 -2.3611 C 0 0 0 0 0 0 -9.4720 -11.7180 -2.6590 C 0 0 0 0 0 0 -9.8792 -11.5761 -4.0147 C 0 0 0 0 0 0 -9.3459 -10.3956 -4.4474 C 0 0 0 0 0 0 -8.6363 -9.7967 -3.4525 O 0 0 0 0 0 0 2.0026 3.6804 0.2126 H 0 0 0 0 0 0 2.6808 2.8561 1.6149 H 0 0 0 0 0 0 3.1714 2.3812 -0.0155 H 0 0 0 0 0 0 -0.5569 2.7217 -0.2775 H 0 0 0 0 0 0 -2.1328 -0.8377 0.2841 H 0 0 0 0 0 0 -5.0479 0.6057 -0.0235 H 0 0 0 0 0 0 -4.6090 0.2182 -1.6749 H 0 0 0 0 0 0 -8.8623 0.2590 -1.9055 H 0 0 0 0 0 0 -11.2030 -0.4250 -2.3584 H 0 0 0 0 0 0 -11.9172 -2.7803 -1.9830 H 0 0 0 0 0 0 -10.2756 -4.4588 -1.1498 H 0 0 0 0 0 0 -6.1550 -6.7062 -1.7982 H 0 0 0 0 0 0 -4.9332 -7.0540 -0.6036 H 0 0 0 0 0 0 -7.4356 -8.4787 -2.2287 H 0 0 0 0 0 0 -7.2801 -10.9212 -0.8222 H 0 0 0 0 0 0 -8.7248 -10.0770 -0.3014 H 0 0 0 0 0 0 -9.7007 -12.5284 -1.9818 H 0 0 0 0 0 0 -10.4857 -12.2521 -4.6001 H 0 0 0 0 0 0 -9.3716 -9.8594 -5.3855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 41 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 M END > ZINC02967870 > 23_S_22_25_28_24 > -26.5261 > 0.000108506 > 1 > 23_S_22_25_28_24 $$$$ ZINC02967871 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 13.7388 5.8318 1.3124 C 0 0 0 0 0 0 12.3445 5.3285 1.0959 C 0 0 0 0 0 0 11.6909 5.0385 -0.1376 C 0 0 0 0 0 0 10.4520 4.6194 0.2598 C 0 0 0 0 0 0 10.4035 4.6675 1.6323 N 0 0 0 0 0 0 9.6237 4.4198 2.2265 H 0 0 0 0 0 0 11.5680 5.1044 2.1496 N 0 0 0 0 0 0 9.4016 4.2116 -0.4971 N 0 0 0 0 0 0 9.3014 4.1206 -1.8365 C 0 0 0 0 0 0 10.2004 4.4091 -2.6227 O 0 0 0 0 0 0 7.9716 3.6217 -2.4044 C 0 0 0 0 0 0 6.6889 3.2712 -1.1591 S 0 0 0 0 0 0 5.2930 2.7340 -2.2115 C 0 0 0 0 0 0 5.3646 2.6691 -3.5118 N 0 0 0 0 0 0 4.2601 2.2322 -4.2645 C 0 0 0 0 0 0 4.3690 2.1703 -5.6689 C 0 0 0 0 0 0 3.2801 1.7332 -6.4495 C 0 0 0 0 0 0 2.0718 1.3535 -5.8326 C 0 0 0 0 0 0 1.9505 1.4114 -4.4306 C 0 0 0 0 0 0 3.0430 1.8501 -3.6537 C 0 0 0 0 0 0 2.9922 1.9418 -2.1762 C 0 0 0 0 0 0 1.9693 1.6589 -1.4415 N 0 0 0 0 0 0 2.3726 1.8826 -0.0632 C 0 0 1 0 0 0 2.4091 0.9374 0.4833 H 0 0 0 0 0 0 3.7999 2.4079 -0.2015 C 0 0 0 0 0 0 4.4745 2.7786 0.7589 O 0 0 0 0 0 0 4.1130 2.3804 -1.5017 N 0 0 0 0 0 0 1.4460 2.8919 0.6500 C 0 0 0 0 0 0 0.1417 2.2425 1.1049 C 0 0 0 0 0 0 0.1647 1.3404 1.9370 O 0 0 0 0 0 0 -0.9901 2.7030 0.5569 N 0 0 0 0 0 0 -2.3079 2.0843 0.6792 C 0 0 0 0 0 0 -2.3836 0.6645 0.1993 C 0 0 0 0 0 0 -1.5541 -0.1509 -0.5239 C 0 0 0 0 0 0 -2.2255 -1.3978 -0.6563 C 0 0 0 0 0 0 -3.4191 -1.2513 -0.0096 C 0 0 0 0 0 0 -3.5324 0.0009 0.5112 O 0 0 0 0 0 0 14.3178 5.1296 1.9121 H 0 0 0 0 0 0 14.2599 5.9712 0.3656 H 0 0 0 0 0 0 13.7311 6.7889 1.8336 H 0 0 0 0 0 0 12.0795 5.1278 -1.1419 H 0 0 0 0 0 0 8.5698 3.9375 0.0029 H 0 0 0 0 0 0 8.1634 2.7174 -2.9828 H 0 0 0 0 0 0 7.5953 4.3710 -3.1016 H 0 0 0 0 0 0 5.2914 2.4575 -6.1535 H 0 0 0 0 0 0 3.3739 1.6883 -7.5252 H 0 0 0 0 0 0 1.2393 1.0174 -6.4344 H 0 0 0 0 0 0 1.0248 1.1194 -3.9548 H 0 0 0 0 0 0 1.2538 3.7607 0.0198 H 0 0 0 0 0 0 1.9346 3.2697 1.5498 H 0 0 0 0 0 0 -0.9077 3.4499 -0.1128 H 0 0 0 0 0 0 -2.6099 2.1242 1.7270 H 0 0 0 0 0 0 -3.0282 2.6894 0.1291 H 0 0 0 0 0 0 -0.5772 0.1175 -0.8998 H 0 0 0 0 0 0 -1.8769 -2.2897 -1.1560 H 0 0 0 0 0 0 -4.2619 -1.9036 0.1692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 M END > ZINC02967871 > 23_R_22_25_28_24 > -21.3083 > 5.68765e-05 > 1 > 23_R_22_25_28_24 $$$$ ZINC02967871 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 13.7945 6.0407 1.1669 C 0 0 0 0 0 0 12.4219 5.4901 0.9791 C 0 0 0 0 0 0 11.7049 5.2292 -0.1547 C 0 0 0 0 0 0 10.4681 4.7161 0.3369 C 0 0 0 0 0 0 10.4140 4.6599 1.6549 N 0 0 0 0 0 0 11.8645 5.2117 3.0162 H 0 0 0 0 0 0 11.6145 5.1360 2.0388 N 0 0 0 0 0 0 9.3677 4.2897 -0.4332 N 0 0 0 0 0 0 9.2211 4.2673 -1.7688 C 0 0 0 0 0 0 10.0780 4.6383 -2.5690 O 0 0 0 0 0 0 7.8970 3.7378 -2.3215 C 0 0 0 0 0 0 6.6298 3.3473 -1.0723 S 0 0 0 0 0 0 5.2476 2.7807 -2.1281 C 0 0 0 0 0 0 5.3212 2.7298 -3.4293 N 0 0 0 0 0 0 4.2296 2.2714 -4.1877 C 0 0 0 0 0 0 4.3416 2.2260 -5.5925 C 0 0 0 0 0 0 3.2653 1.7685 -6.3788 C 0 0 0 0 0 0 2.0666 1.3516 -5.7671 C 0 0 0 0 0 0 1.9425 1.3927 -4.3647 C 0 0 0 0 0 0 3.0226 1.8520 -3.5823 C 0 0 0 0 0 0 2.9682 1.9278 -2.1041 C 0 0 0 0 0 0 1.9515 1.6112 -1.3747 N 0 0 0 0 0 0 2.3470 1.8299 0.0066 C 0 0 1 0 0 0 2.4053 0.8804 0.5433 H 0 0 0 0 0 0 3.7608 2.3926 -0.1237 C 0 0 0 0 0 0 4.4223 2.7697 0.8423 O 0 0 0 0 0 0 4.0766 2.3880 -1.4234 N 0 0 0 0 0 0 1.3958 2.8089 0.7294 C 0 0 0 0 0 0 0.0925 2.1333 1.1479 C 0 0 0 0 0 0 0.1127 1.2069 1.9532 O 0 0 0 0 0 0 -1.0363 2.5989 0.5983 N 0 0 0 0 0 0 -2.3496 1.9649 0.6850 C 0 0 0 0 0 0 -2.4080 0.5626 0.1537 C 0 0 0 0 0 0 -1.5557 -0.2272 -0.5713 C 0 0 0 0 0 0 -2.2212 -1.4688 -0.7677 C 0 0 0 0 0 0 -3.4344 -1.3450 -0.1536 C 0 0 0 0 0 0 -3.5652 -0.1116 0.4066 O 0 0 0 0 0 0 14.4299 5.3303 1.6961 H 0 0 0 0 0 0 14.2614 6.2548 0.2052 H 0 0 0 0 0 0 13.7671 6.9683 1.7390 H 0 0 0 0 0 0 12.0174 5.3819 -1.1777 H 0 0 0 0 0 0 8.5829 3.9607 0.1080 H 0 0 0 0 0 0 8.1065 2.8419 -2.9066 H 0 0 0 0 0 0 7.4955 4.4807 -3.0114 H 0 0 0 0 0 0 5.2570 2.5420 -6.0727 H 0 0 0 0 0 0 3.3614 1.7365 -7.4547 H 0 0 0 0 0 0 1.2437 0.9999 -6.3730 H 0 0 0 0 0 0 1.0243 1.0722 -3.8927 H 0 0 0 0 0 0 1.2025 3.6901 0.1171 H 0 0 0 0 0 0 1.8667 3.1710 1.6450 H 0 0 0 0 0 0 -0.9517 3.3659 -0.0480 H 0 0 0 0 0 0 -2.6623 1.9644 1.7304 H 0 0 0 0 0 0 -3.0696 2.5833 0.1496 H 0 0 0 0 0 0 -0.5678 0.0540 -0.9072 H 0 0 0 0 0 0 -1.8560 -2.3427 -1.2870 H 0 0 0 0 0 0 -4.2815 -2.0032 -0.0237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 41 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 M END > ZINC02967871 > 23_R_22_25_28_24 > -27.604 > 7.69711e-05 > 1 > 23_R_22_25_28_24 $$$$ ZINC02968910 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.6895 -2.9422 2.1900 C 0 0 0 0 0 0 0.8676 -1.6522 1.4712 C 0 0 0 0 0 0 -0.1788 -0.8160 1.1894 N 0 0 0 0 0 0 0.3981 0.2050 0.5509 C 0 0 0 0 0 0 -0.0687 1.4148 -0.0233 C 0 0 0 0 0 0 -1.4422 1.7223 0.0296 C 0 0 0 0 0 0 -1.8964 2.9254 -0.5430 C 0 0 0 0 0 0 -0.9767 3.7989 -1.1569 C 0 0 0 0 0 0 0.3954 3.4739 -1.2002 C 0 0 0 0 0 0 0.8778 2.2748 -0.6341 C 0 0 0 0 0 0 2.1928 1.9733 -0.6810 N 0 0 0 0 0 0 2.6291 0.8186 -0.1315 C 0 0 0 0 0 0 1.7627 -0.0784 0.4865 N 0 0 0 0 0 0 2.0716 -1.2617 1.0715 N 0 0 0 0 0 0 4.3569 0.4543 -0.2105 S 0 0 0 0 0 0 5.1159 1.8633 -1.0837 C 0 0 0 0 0 0 6.6298 1.7597 -1.2663 C 0 0 0 0 0 0 7.2500 2.6893 -1.7757 O 0 0 0 0 0 0 7.2298 0.6361 -0.8537 N 0 0 0 0 0 0 8.6563 0.3562 -0.9663 C 0 0 0 0 0 0 9.4683 1.0879 0.1155 C 0 0 0 0 0 0 10.9500 0.7783 0.0190 C 0 0 0 0 0 0 11.5179 -0.2368 0.8198 C 0 0 0 0 0 0 12.8940 -0.5247 0.7221 C 0 0 0 0 0 0 13.6961 0.2004 -0.1792 C 0 0 0 0 0 0 13.1385 1.2163 -0.9793 C 0 0 0 0 0 0 11.7623 1.5037 -0.8799 C 0 0 0 0 0 0 15.4460 -0.1650 -0.2772 S 0 0 0 0 0 0 15.6334 -1.5905 -0.5748 O 0 0 0 0 0 0 16.1052 0.8769 -1.0752 O 0 0 0 0 0 0 15.9683 0.0701 1.3226 N 0 0 0 0 0 0 1.2697 -2.9411 3.1124 H 0 0 0 0 0 0 -0.3596 -3.1010 2.4396 H 0 0 0 0 0 0 1.0270 -3.7693 1.5658 H 0 0 0 0 0 0 -2.1353 1.0415 0.5042 H 0 0 0 0 0 0 -2.9473 3.1772 -0.5115 H 0 0 0 0 0 0 -1.3233 4.7229 -1.5971 H 0 0 0 0 0 0 1.0875 4.1546 -1.6747 H 0 0 0 0 0 0 4.6557 1.9620 -2.0671 H 0 0 0 0 0 0 4.8958 2.7800 -0.5360 H 0 0 0 0 0 0 6.6277 -0.0687 -0.4487 H 0 0 0 0 0 0 8.8047 -0.7205 -0.8794 H 0 0 0 0 0 0 9.0089 0.6394 -1.9602 H 0 0 0 0 0 0 9.3310 2.1668 0.0256 H 0 0 0 0 0 0 9.1059 0.8162 1.1077 H 0 0 0 0 0 0 10.9036 -0.7982 1.5094 H 0 0 0 0 0 0 13.3448 -1.2979 1.3275 H 0 0 0 0 0 0 13.7666 1.7666 -1.6650 H 0 0 0 0 0 0 11.3316 2.2806 -1.4967 H 0 0 0 0 0 0 15.9986 1.0700 1.5075 H 0 0 0 0 0 0 16.8957 -0.3384 1.4124 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 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02968910 > -26.9563 > 0.000121431 > 1 $$$$ ZINC02970930 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.0156 1.3232 0.2999 C 0 0 0 0 0 0 2.0391 2.1566 -0.2791 C 0 0 0 0 0 0 0.7591 1.6467 -0.5720 C 0 0 0 0 0 0 0.4504 0.3001 -0.2913 C 0 0 0 0 0 0 1.4295 -0.5340 0.2854 C 0 0 0 0 0 0 2.7117 -0.0228 0.5827 C 0 0 0 0 0 0 1.0742 -1.9677 0.5488 C 0 0 0 0 0 0 1.8728 -2.6893 1.1513 O 0 0 0 0 0 0 -0.1136 -2.3962 0.0308 N 0 0 0 0 0 0 -1.1038 -1.4357 -0.3548 C 0 0 0 0 0 0 -0.8337 -0.1800 -0.5569 N 0 0 0 0 0 0 -2.8137 -2.0895 -0.4580 S 0 0 0 0 0 0 -3.7374 -0.5960 -0.9405 C 0 0 0 0 0 0 -5.2397 -0.8133 -1.1095 C 0 0 0 0 0 0 -5.8781 -0.0937 -1.8722 O 0 0 0 0 0 0 -5.8177 -1.7861 -0.3911 N 0 0 0 0 0 0 -7.2346 -2.1300 -0.4492 C 0 0 0 0 0 0 -8.0997 -1.1366 0.3451 C 0 0 0 0 0 0 -9.5689 -1.5112 0.3094 C 0 0 0 0 0 0 -10.3656 -1.1253 -0.7909 C 0 0 0 0 0 0 -11.7296 -1.4774 -0.8346 C 0 0 0 0 0 0 -12.2908 -2.2176 0.2238 C 0 0 0 0 0 0 -11.5047 -2.6021 1.3263 C 0 0 0 0 0 0 -10.1406 -2.2503 1.3683 C 0 0 0 0 0 0 -14.0255 -2.6595 0.1945 S 0 0 0 0 0 0 -14.6779 -1.9489 -0.9128 O 0 0 0 0 0 0 -14.1636 -4.1118 0.3594 O 0 0 0 0 0 0 -14.6172 -1.9497 1.6203 N 0 0 0 0 0 0 -0.3790 -3.8585 -0.1327 C 0 0 0 0 0 0 -0.7398 -4.5462 1.2043 C 0 0 0 0 0 0 -1.1413 -6.0136 0.9784 C 0 0 0 0 0 0 -0.0414 -6.7873 0.2316 C 0 0 0 0 0 0 0.3260 -6.1040 -1.0966 C 0 0 0 0 0 0 0.7419 -4.6411 -0.8681 C 0 0 0 0 0 0 3.9972 1.7144 0.5258 H 0 0 0 0 0 0 2.2703 3.1893 -0.4962 H 0 0 0 0 0 0 0.0128 2.2946 -1.0091 H 0 0 0 0 0 0 3.4626 -0.6641 1.0232 H 0 0 0 0 0 0 -3.5850 0.1821 -0.1922 H 0 0 0 0 0 0 -3.3326 -0.2179 -1.8802 H 0 0 0 0 0 0 -5.2199 -2.3475 0.1973 H 0 0 0 0 0 0 -7.5620 -2.1668 -1.4904 H 0 0 0 0 0 0 -7.3627 -3.1364 -0.0495 H 0 0 0 0 0 0 -7.7645 -1.0874 1.3819 H 0 0 0 0 0 0 -7.9880 -0.1293 -0.0598 H 0 0 0 0 0 0 -9.9326 -0.5605 -1.6052 H 0 0 0 0 0 0 -12.3456 -1.1868 -1.6735 H 0 0 0 0 0 0 -11.9584 -3.1674 2.1277 H 0 0 0 0 0 0 -9.5393 -2.5511 2.2143 H 0 0 0 0 0 0 -14.6841 -0.9449 1.4760 H 0 0 0 0 0 0 -15.5355 -2.3451 1.8091 H 0 0 0 0 0 0 -1.2153 -4.0142 -0.8088 H 0 0 0 0 0 0 0.1067 -4.5070 1.8916 H 0 0 0 0 0 0 -1.5577 -4.0178 1.6950 H 0 0 0 0 0 0 -2.0703 -6.0570 0.4084 H 0 0 0 0 0 0 -1.3459 -6.4933 1.9363 H 0 0 0 0 0 0 -0.3670 -7.8115 0.0458 H 0 0 0 0 0 0 0.8464 -6.8576 0.8623 H 0 0 0 0 0 0 -0.5225 -6.1472 -1.7808 H 0 0 0 0 0 0 1.1380 -6.6481 -1.5807 H 0 0 0 0 0 0 0.9651 -4.1697 -1.8261 H 0 0 0 0 0 0 1.6732 -4.6449 -0.3024 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC02970930 > -7.77858 > 9.69031e-05 > 1 $$$$ ZINC02970965 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7057 -5.1727 0.0667 C 0 0 0 0 0 0 1.9250 -4.7038 0.5923 C 0 0 0 0 0 0 2.1237 -3.3237 0.7918 C 0 0 0 0 0 0 1.1044 -2.4050 0.4685 C 0 0 0 0 0 0 -0.1165 -2.8761 -0.0567 C 0 0 0 0 0 0 -0.3161 -4.2594 -0.2584 C 0 0 0 0 0 0 -1.1826 -1.8736 -0.3839 C 0 0 0 0 0 0 -2.2490 -2.2514 -0.8781 O 0 0 0 0 0 0 -0.9057 -0.5771 -0.0785 N 0 0 0 0 0 0 0.3852 -0.1860 0.3899 C 0 0 0 0 0 0 1.3267 -1.0395 0.6645 N 0 0 0 0 0 0 0.6243 1.6225 0.5495 S 0 0 0 0 0 0 2.3702 1.7114 1.0570 C 0 0 0 0 0 0 2.9137 3.1336 1.1785 C 0 0 0 0 0 0 3.8552 3.3648 1.9317 O 0 0 0 0 0 0 2.3442 4.0880 0.4291 N 0 0 0 0 0 0 2.7348 5.4936 0.4367 C 0 0 0 0 0 0 4.0201 5.7359 -0.3729 C 0 0 0 0 0 0 4.4099 7.2015 -0.3914 C 0 0 0 0 0 0 4.0465 8.0208 -1.4828 C 0 0 0 0 0 0 4.4052 9.3838 -1.4927 C 0 0 0 0 0 0 5.1220 9.9234 -0.4072 C 0 0 0 0 0 0 5.4919 9.1123 0.6822 C 0 0 0 0 0 0 5.1335 7.7494 0.6903 C 0 0 0 0 0 0 5.6006 11.6489 -0.4196 S 0 0 0 0 0 0 5.4800 12.1606 -1.7910 O 0 0 0 0 0 0 4.9711 12.3402 0.7122 O 0 0 0 0 0 0 7.2661 11.5852 -0.0878 N 0 0 0 0 0 0 -1.9472 0.4386 -0.3506 C 0 0 0 0 0 0 -1.8953 0.9562 -1.7549 C 0 0 0 0 0 0 -2.0274 0.3719 -2.9843 C 0 0 0 0 0 0 -1.8533 1.4079 -3.9428 C 0 0 0 0 0 0 -1.6252 2.5484 -3.2271 C 0 0 0 0 0 0 -1.6425 2.2883 -1.8914 O 0 0 0 0 0 0 0.5532 -6.2315 -0.0869 H 0 0 0 0 0 0 2.7099 -5.4028 0.8421 H 0 0 0 0 0 0 3.0633 -2.9720 1.1935 H 0 0 0 0 0 0 -1.2526 -4.6199 -0.6608 H 0 0 0 0 0 0 2.4880 1.2047 2.0156 H 0 0 0 0 0 0 2.9849 1.1742 0.3343 H 0 0 0 0 0 0 1.5600 3.8188 -0.1476 H 0 0 0 0 0 0 1.9166 6.0816 0.0199 H 0 0 0 0 0 0 2.8671 5.8333 1.4661 H 0 0 0 0 0 0 4.8469 5.1619 0.0490 H 0 0 0 0 0 0 3.8945 5.3821 -1.3969 H 0 0 0 0 0 0 3.4928 7.6105 -2.3152 H 0 0 0 0 0 0 4.1335 10.0191 -2.3235 H 0 0 0 0 0 0 6.0444 9.5455 1.5036 H 0 0 0 0 0 0 5.4134 7.1273 1.5294 H 0 0 0 0 0 0 7.7502 11.2654 -0.9235 H 0 0 0 0 0 0 7.5716 12.5215 0.1674 H 0 0 0 0 0 0 -2.9361 0.0049 -0.1909 H 0 0 0 0 0 0 -1.9478 1.2565 0.3683 H 0 0 0 0 0 0 -2.2297 -0.6745 -3.1676 H 0 0 0 0 0 0 -1.8937 1.3286 -5.0197 H 0 0 0 0 0 0 -1.4423 3.5789 -3.4963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 50 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 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC02970965 > -40.1609 > 7.49673e-05 > 1 $$$$ ZINC02970984 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.0935 2.6379 -0.4152 C 0 0 0 0 0 0 -1.6286 2.5329 0.8832 C 0 0 0 0 0 0 -1.7692 1.2689 1.4886 C 0 0 0 0 0 0 -1.3760 0.1040 0.7993 C 0 0 0 0 0 0 -0.8434 0.2097 -0.5014 C 0 0 0 0 0 0 -0.7015 1.4765 -1.1090 C 0 0 0 0 0 0 -0.4588 -1.0513 -1.2156 C 0 0 0 0 0 0 -0.0109 -0.9896 -2.3642 O 0 0 0 0 0 0 -0.6674 -2.2179 -0.5445 N 0 0 0 0 0 0 -1.1647 -2.2198 0.7949 C 0 0 0 0 0 0 -1.5139 -1.1373 1.4228 N 0 0 0 0 0 0 -1.2655 -3.8814 1.5681 S 0 0 0 0 0 0 -2.4531 -3.5911 2.9179 C 0 0 0 0 0 0 -3.8701 -3.2631 2.4390 C 0 0 0 0 0 0 -4.5834 -2.5216 3.1082 O 0 0 0 0 0 0 -4.2850 -3.8118 1.2875 N 0 0 0 0 0 0 -5.5823 -3.5578 0.6733 C 0 0 0 0 0 0 -5.5819 -2.2377 -0.1141 C 0 0 0 0 0 0 -6.9361 -1.9534 -0.7344 C 0 0 0 0 0 0 -7.2312 -2.4074 -2.0383 C 0 0 0 0 0 0 -8.4947 -2.1514 -2.6072 C 0 0 0 0 0 0 -9.4613 -1.4452 -1.8660 C 0 0 0 0 0 0 -9.1740 -0.9853 -0.5669 C 0 0 0 0 0 0 -7.9097 -1.2422 0.0002 C 0 0 0 0 0 0 -11.0632 -1.0967 -2.5859 S 0 0 0 0 0 0 -10.9850 -1.3103 -4.0369 O 0 0 0 0 0 0 -12.1122 -1.7287 -1.7763 O 0 0 0 0 0 0 -11.2218 0.5811 -2.3669 N 0 0 0 0 0 0 -0.5383 -3.4923 -1.2936 C 0 0 0 0 0 0 -1.8667 -3.9856 -1.8600 C 0 0 0 0 0 0 -2.5396 -3.2362 -2.8622 C 0 0 0 0 0 0 -3.7924 -3.6551 -3.3632 C 0 0 0 0 0 0 -4.3487 -4.8289 -2.8336 C 0 0 0 0 0 0 -3.6958 -5.5673 -1.8700 C 0 0 0 0 0 0 -2.4432 -5.1825 -1.3684 C 0 0 0 0 0 0 -4.4562 -6.6353 -1.5223 O 0 0 0 0 0 0 -5.6102 -6.5614 -2.3215 C 0 0 0 0 0 0 -5.5382 -5.4117 -3.1252 O 0 0 0 0 0 0 -0.9859 3.6076 -0.8798 H 0 0 0 0 0 0 -1.9318 3.4219 1.4168 H 0 0 0 0 0 0 -2.1803 1.1953 2.4855 H 0 0 0 0 0 0 -0.2956 1.5576 -2.1078 H 0 0 0 0 0 0 -2.5012 -4.4830 3.5416 H 0 0 0 0 0 0 -2.0905 -2.7828 3.5542 H 0 0 0 0 0 0 -3.6518 -4.4225 0.7920 H 0 0 0 0 0 0 -5.8213 -4.3876 0.0078 H 0 0 0 0 0 0 -6.3603 -3.5409 1.4394 H 0 0 0 0 0 0 -5.3132 -1.4068 0.5408 H 0 0 0 0 0 0 -4.8235 -2.2643 -0.8975 H 0 0 0 0 0 0 -6.4947 -2.9549 -2.6074 H 0 0 0 0 0 0 -8.7282 -2.4948 -3.6048 H 0 0 0 0 0 0 -9.9291 -0.4432 -0.0161 H 0 0 0 0 0 0 -7.6911 -0.8951 1.0008 H 0 0 0 0 0 0 -10.6151 1.0526 -3.0336 H 0 0 0 0 0 0 -12.1950 0.8287 -2.5301 H 0 0 0 0 0 0 0.1404 -3.3830 -2.1415 H 0 0 0 0 0 0 -0.0436 -4.2704 -0.7137 H 0 0 0 0 0 0 -2.0976 -2.3316 -3.2559 H 0 0 0 0 0 0 -4.3101 -3.0875 -4.1224 H 0 0 0 0 0 0 -1.9509 -5.7833 -0.6180 H 0 0 0 0 0 0 -5.6727 -7.4463 -2.9565 H 0 0 0 0 0 0 -6.4966 -6.5110 -1.6877 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02970984 > -24.0595 > 0.000134216 > 1 $$$$ ZINC02971927 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.3500 -4.6406 2.6256 C 0 0 0 0 0 0 -3.1955 -3.7339 2.2258 C 0 0 0 0 0 0 -3.4251 -2.6007 1.8074 O 0 0 0 0 0 0 -1.9580 -4.2345 2.3333 N 0 0 0 0 0 0 -0.7383 -3.5103 1.9905 C 0 0 0 0 0 0 -0.2173 -3.8877 0.5841 C 0 0 0 0 0 0 0.0996 -2.6779 -0.2125 N 0 0 0 0 0 0 1.3142 -2.0977 -0.0140 C 0 0 0 0 0 0 2.1907 -2.5785 0.7109 O 0 0 0 0 0 0 1.5472 -0.7844 -0.6985 C 0 0 0 0 0 0 2.7746 -0.0965 -0.5791 C 0 0 0 0 0 0 2.9520 1.1435 -1.2232 C 0 0 0 0 0 0 1.9033 1.6956 -1.9837 C 0 0 0 0 0 0 0.6792 1.0089 -2.1016 C 0 0 0 0 0 0 0.4962 -0.2331 -1.4601 C 0 0 0 0 0 0 -0.7226 -0.9019 -1.6006 N 0 0 0 0 0 0 -0.8936 -2.0591 -1.0331 C 0 0 0 0 0 0 -2.4294 -3.0281 -1.2286 S 0 0 0 0 0 0 -3.6102 -1.7316 -1.6883 C 0 0 0 0 0 0 -5.0531 -2.1934 -1.5282 C 0 0 0 0 0 0 -5.7715 -2.2800 -2.5228 O 0 0 0 0 0 0 -5.4588 -2.4653 -0.2770 N 0 0 0 0 0 0 -6.7356 -2.9081 0.1516 C 0 0 0 0 0 0 -7.5387 -3.7739 -0.6256 C 0 0 0 0 0 0 -8.7907 -4.2097 -0.1489 C 0 0 0 0 0 0 -9.2256 -3.7961 1.1288 C 0 0 0 0 0 0 -8.4201 -2.9495 1.9148 C 0 0 0 0 0 0 -7.1653 -2.5009 1.4341 C 0 0 0 0 0 0 -6.3211 -1.6750 2.1471 O 0 0 0 0 0 0 -6.6915 -1.3015 3.4648 C 0 0 0 0 0 0 -9.6194 -5.1382 -0.9823 C 0 0 0 0 0 0 -9.1223 -6.0261 -1.6632 O 0 0 0 0 0 0 -10.9254 -4.9071 -0.9824 N 0 0 0 0 0 0 -4.8050 -5.0767 1.7360 H 0 0 0 0 0 0 -4.0246 -5.4460 3.2836 H 0 0 0 0 0 0 -5.1139 -4.0633 3.1464 H 0 0 0 0 0 0 -1.8564 -5.1744 2.6852 H 0 0 0 0 0 0 0.0228 -3.7461 2.7356 H 0 0 0 0 0 0 -0.9020 -2.4337 2.0810 H 0 0 0 0 0 0 -0.8760 -4.5898 0.0773 H 0 0 0 0 0 0 0.6806 -4.4973 0.7050 H 0 0 0 0 0 0 3.5784 -0.5185 0.0079 H 0 0 0 0 0 0 3.8910 1.6704 -1.1323 H 0 0 0 0 0 0 2.0370 2.6465 -2.4786 H 0 0 0 0 0 0 -0.1201 1.4375 -2.6892 H 0 0 0 0 0 0 -3.4581 -0.8570 -1.0550 H 0 0 0 0 0 0 -3.4265 -1.4216 -2.7173 H 0 0 0 0 0 0 -4.8036 -2.2627 0.4751 H 0 0 0 0 0 0 -7.2026 -4.1161 -1.5948 H 0 0 0 0 0 0 -10.1695 -4.1430 1.5230 H 0 0 0 0 0 0 -8.7861 -2.6616 2.8878 H 0 0 0 0 0 0 -5.9038 -0.6833 3.8953 H 0 0 0 0 0 0 -7.6111 -0.7152 3.4690 H 0 0 0 0 0 0 -6.8134 -2.1742 4.1077 H 0 0 0 0 0 0 -11.2924 -4.1205 -0.4751 H 0 0 0 0 0 0 -11.5038 -5.4899 -1.5645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02971927 > -61.6975 > 0.000116965 > 1 $$$$ ZINC02973482 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.5063 9.0013 -2.4041 C 0 0 0 0 0 0 3.9371 7.7149 -1.8895 C 0 0 0 0 0 0 3.0531 7.5203 -0.7859 C 0 0 0 0 0 0 2.8722 6.1669 -0.7798 C 0 0 0 0 0 0 3.6062 5.6274 -1.8014 N 0 0 0 0 0 0 3.6507 4.6368 -2.0274 H 0 0 0 0 0 0 4.2546 6.5781 -2.5028 N 0 0 0 0 0 0 2.0980 5.3975 0.0191 N 0 0 0 0 0 0 1.3256 5.7463 1.0623 C 0 0 0 0 0 0 1.2475 6.8841 1.5224 O 0 0 0 0 0 0 0.4819 4.6348 1.6869 C 0 0 0 0 0 0 1.1257 2.9627 1.3603 S 0 0 0 0 0 0 -0.3872 1.9391 1.3194 C 0 0 0 0 0 0 -1.5365 2.3737 1.7441 N 0 0 0 0 0 0 -2.6359 1.5125 1.7731 C 0 0 0 0 0 0 -3.8787 1.9967 2.2296 C 0 0 0 0 0 0 -4.9966 1.1417 2.2847 C 0 0 0 0 0 0 -4.8770 -0.2032 1.8847 C 0 0 0 0 0 0 -3.6378 -0.6921 1.4275 C 0 0 0 0 0 0 -2.5177 0.1658 1.3720 C 0 0 0 0 0 0 -1.1883 -0.3117 0.8682 C 0 0 0 0 0 0 -1.0567 -1.4800 0.4912 O 0 0 0 0 0 0 -0.1968 0.6190 0.8016 N 0 0 0 0 0 0 1.0355 0.2516 0.0550 C 0 0 0 0 0 0 0.8048 0.2812 -1.4751 C 0 0 0 0 0 0 2.0321 0.7132 -2.3028 C 0 0 0 0 0 0 2.0661 2.2308 -2.4855 C 0 0 0 0 0 0 2.5164 2.9583 -1.6012 O 0 0 0 0 0 0 1.5581 2.7047 -3.6286 N 0 0 0 0 0 0 1.1030 4.0738 -3.8610 C 0 0 0 0 0 0 0.1103 4.5699 -2.8495 C 0 0 0 0 0 0 -0.1992 5.8132 -2.3732 C 0 0 0 0 0 0 -1.2721 5.6397 -1.4550 C 0 0 0 0 0 0 -1.5456 4.3018 -1.4411 C 0 0 0 0 0 0 -0.7134 3.6360 -2.2867 O 0 0 0 0 0 0 4.2019 9.1776 -3.4356 H 0 0 0 0 0 0 4.1703 9.8485 -1.8067 H 0 0 0 0 0 0 5.5957 8.9839 -2.3753 H 0 0 0 0 0 0 2.6246 8.2549 -0.1194 H 0 0 0 0 0 0 2.0663 4.4168 -0.2394 H 0 0 0 0 0 0 -0.5227 4.7392 1.2800 H 0 0 0 0 0 0 0.4063 4.7865 2.7636 H 0 0 0 0 0 0 -3.9773 3.0258 2.5444 H 0 0 0 0 0 0 -5.9460 1.5179 2.6372 H 0 0 0 0 0 0 -5.7344 -0.8597 1.9277 H 0 0 0 0 0 0 -3.5470 -1.7237 1.1166 H 0 0 0 0 0 0 1.3362 -0.7595 0.3380 H 0 0 0 0 0 0 1.9251 0.8179 0.3132 H 0 0 0 0 0 0 0.4865 -0.7115 -1.7972 H 0 0 0 0 0 0 -0.0361 0.9359 -1.7153 H 0 0 0 0 0 0 2.9588 0.3749 -1.8376 H 0 0 0 0 0 0 1.9964 0.2388 -3.2841 H 0 0 0 0 0 0 1.2387 2.0222 -4.2977 H 0 0 0 0 0 0 1.9688 4.7369 -3.8834 H 0 0 0 0 0 0 0.6571 4.1244 -4.8542 H 0 0 0 0 0 0 0.2922 6.7361 -2.6489 H 0 0 0 0 0 0 -1.7791 6.4002 -0.8780 H 0 0 0 0 0 0 -2.2628 3.6866 -0.9143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC02973482 > -42.1713 > 0.000117479 > 1 $$$$ ZINC02973482 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.2483 9.8606 0.8806 C 0 0 0 0 0 0 5.1496 8.8667 0.7152 C 0 0 0 0 0 0 4.4862 8.0988 1.6305 C 0 0 0 0 0 0 3.5533 7.3623 0.8422 C 0 0 0 0 0 0 3.6233 7.6418 -0.4461 N 0 0 0 0 0 0 4.8840 8.9726 -1.3958 H 0 0 0 0 0 0 4.6036 8.5637 -0.5139 N 0 0 0 0 0 0 2.6159 6.4193 1.3079 N 0 0 0 0 0 0 2.4090 5.9747 2.5588 C 0 0 0 0 0 0 3.0303 6.3567 3.5490 O 0 0 0 0 0 0 1.3032 4.9379 2.7399 C 0 0 0 0 0 0 1.2136 3.7114 1.3986 S 0 0 0 0 0 0 -0.1593 2.6462 1.9790 C 0 0 0 0 0 0 -0.7887 2.8666 3.0949 N 0 0 0 0 0 0 -1.8525 2.0409 3.4676 C 0 0 0 0 0 0 -2.5181 2.2818 4.6868 C 0 0 0 0 0 0 -3.5976 1.4667 5.0797 C 0 0 0 0 0 0 -4.0180 0.4060 4.2543 C 0 0 0 0 0 0 -3.3567 0.1608 3.0352 C 0 0 0 0 0 0 -2.2740 0.9779 2.6425 C 0 0 0 0 0 0 -1.5424 0.7451 1.3545 C 0 0 0 0 0 0 -1.9018 -0.1637 0.5996 O 0 0 0 0 0 0 -0.4892 1.5696 1.0985 N 0 0 0 0 0 0 0.3017 1.3237 -0.1314 C 0 0 0 0 0 0 -0.2376 2.1261 -1.3330 C 0 0 0 0 0 0 0.5652 1.8733 -2.6200 C 0 0 0 0 0 0 0.0355 2.6934 -3.7968 C 0 0 0 0 0 0 -0.1997 3.8909 -3.6597 O 0 0 0 0 0 0 -0.1512 2.0500 -4.9521 N 0 0 0 0 0 0 -0.6466 2.6833 -6.1635 C 0 0 0 0 0 0 -1.0553 1.6597 -7.1694 C 0 0 0 0 0 0 -1.7937 0.5103 -7.0961 C 0 0 0 0 0 0 -1.8117 -0.0397 -8.4080 C 0 0 0 0 0 0 -1.0794 0.8135 -9.1837 C 0 0 0 0 0 0 -0.6092 1.8531 -8.4418 O 0 0 0 0 0 0 7.1320 9.5617 0.3167 H 0 0 0 0 0 0 5.9373 10.8461 0.5335 H 0 0 0 0 0 0 6.5352 9.9506 1.9287 H 0 0 0 0 0 0 4.6440 8.0691 2.6991 H 0 0 0 0 0 0 2.0438 6.0141 0.5846 H 0 0 0 0 0 0 0.3480 5.4573 2.8213 H 0 0 0 0 0 0 1.4640 4.4165 3.6845 H 0 0 0 0 0 0 -2.2026 3.0947 5.3251 H 0 0 0 0 0 0 -4.1035 1.6567 6.0150 H 0 0 0 0 0 0 -4.8465 -0.2192 4.5551 H 0 0 0 0 0 0 -3.6791 -0.6539 2.4018 H 0 0 0 0 0 0 0.2816 0.2625 -0.3877 H 0 0 0 0 0 0 1.3659 1.5023 0.0168 H 0 0 0 0 0 0 -1.2831 1.8648 -1.5069 H 0 0 0 0 0 0 -0.2290 3.1929 -1.1051 H 0 0 0 0 0 0 1.6100 2.1453 -2.4667 H 0 0 0 0 0 0 0.5471 0.8108 -2.8651 H 0 0 0 0 0 0 0.0618 1.0669 -5.0081 H 0 0 0 0 0 0 -1.4995 3.3233 -5.9301 H 0 0 0 0 0 0 0.1305 3.3309 -6.5725 H 0 0 0 0 0 0 -2.2670 0.1182 -6.2074 H 0 0 0 0 0 0 -2.2994 -0.9438 -8.7431 H 0 0 0 0 0 0 -0.8065 0.8321 -10.2294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 39 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC02973482 > -33.3132 > 5.21537e-05 > 1 $$$$ ZINC02974135 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.4985 0.4100 -4.0961 C 0 0 0 0 0 0 1.7344 1.4317 -3.1355 C 0 0 0 0 0 0 1.6709 0.8312 -1.9084 C 0 0 0 0 0 0 1.4029 -0.4976 -2.0479 O 0 0 0 0 0 0 1.3059 -0.7392 -3.3837 C 0 0 0 0 0 0 1.8084 1.3290 -0.5028 C 0 0 0 0 0 0 0.7760 2.3291 -0.1492 N 0 0 0 0 0 0 1.0179 3.6318 -0.4576 C 0 0 0 0 0 0 2.0450 4.0271 -1.0160 O 0 0 0 0 0 0 -0.0324 4.6197 -0.0493 C 0 0 0 0 0 0 0.1510 6.0095 -0.2539 C 0 0 0 0 0 0 -0.8749 6.8719 0.1607 C 0 0 0 0 0 0 -2.0281 6.3956 0.7485 C 0 0 0 0 0 0 -2.2343 5.0232 0.9611 C 0 0 0 0 0 0 -1.2179 4.1262 0.5543 C 0 0 0 0 0 0 -1.4071 2.7551 0.7466 N 0 0 0 0 0 0 -0.4759 1.9167 0.3995 C 0 0 0 0 0 0 -0.6830 0.1038 0.5535 S 0 0 0 0 0 0 -2.3887 -0.0128 1.1786 C 0 0 0 0 0 0 -2.9042 -1.4434 1.3209 C 0 0 0 0 0 0 -3.7788 -1.6979 2.1440 O 0 0 0 0 0 0 -2.3863 -2.3789 0.5126 N 0 0 0 0 0 0 -2.7588 -3.7893 0.5294 C 0 0 0 0 0 0 -4.1031 -4.0360 -0.1763 C 0 0 0 0 0 0 -4.4757 -5.5061 -0.1869 C 0 0 0 0 0 0 -4.1877 -6.3048 -1.3153 C 0 0 0 0 0 0 -4.5299 -7.6720 -1.3170 C 0 0 0 0 0 0 -5.1544 -8.2363 -0.1888 C 0 0 0 0 0 0 -5.4483 -7.4463 0.9393 C 0 0 0 0 0 0 -5.1066 -6.0789 0.9391 C 0 0 0 0 0 0 -5.5963 -9.9711 -0.2147 S 0 0 0 0 0 0 -4.4079 -10.7745 -0.5277 O 0 0 0 0 0 0 -6.4336 -10.2656 0.9553 O 0 0 0 0 0 0 -6.6232 -10.0759 -1.5642 N 0 0 0 0 0 0 -2.8475 7.4348 1.0498 O 0 0 0 0 0 0 -2.1695 8.5918 0.6315 C 0 0 0 0 0 0 -0.9333 8.2245 0.0747 O 0 0 0 0 0 0 1.4763 0.5040 -5.1723 H 0 0 0 0 0 0 1.9319 2.4795 -3.3163 H 0 0 0 0 0 0 1.1017 -1.7649 -3.6557 H 0 0 0 0 0 0 2.8008 1.7720 -0.4011 H 0 0 0 0 0 0 1.8651 0.5009 0.2018 H 0 0 0 0 0 0 1.0491 6.3983 -0.7120 H 0 0 0 0 0 0 -3.1457 4.6709 1.4213 H 0 0 0 0 0 0 -2.4465 0.4822 2.1487 H 0 0 0 0 0 0 -3.0584 0.5237 0.5060 H 0 0 0 0 0 0 -1.6541 -2.0915 -0.1208 H 0 0 0 0 0 0 -1.9706 -4.3605 0.0379 H 0 0 0 0 0 0 -2.8026 -4.1463 1.5606 H 0 0 0 0 0 0 -4.8993 -3.4792 0.3208 H 0 0 0 0 0 0 -4.0659 -3.6651 -1.2014 H 0 0 0 0 0 0 -3.7044 -5.8761 -2.1816 H 0 0 0 0 0 0 -4.3169 -8.2979 -2.1718 H 0 0 0 0 0 0 -5.9302 -7.8922 1.7974 H 0 0 0 0 0 0 -5.3280 -5.4721 1.8065 H 0 0 0 0 0 0 -6.7346 -11.0600 -1.7972 H 0 0 0 0 0 0 -7.5203 -9.6635 -1.3189 H 0 0 0 0 0 0 -2.0048 9.2487 1.4864 H 0 0 0 0 0 0 -2.7662 9.1156 -0.1162 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC02974135 > -31.9363 > 8.74035e-05 > 1 $$$$ ZINC02975581 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 6.2569 -9.0050 0.7876 C 0 0 0 0 0 0 7.0393 -7.7373 0.6313 C 0 0 0 0 0 0 8.0955 -7.2446 1.4547 C 0 0 0 0 0 0 8.4306 -6.0667 0.8491 C 0 0 0 0 0 0 7.6271 -5.9066 -0.2493 N 0 0 0 0 0 0 7.6480 -5.1082 -0.8806 H 0 0 0 0 0 0 6.7520 -6.9226 -0.3790 N 0 0 0 0 0 0 9.3453 -5.1333 1.2101 N 0 0 0 0 0 0 10.2107 -5.1458 2.2405 C 0 0 0 0 0 0 10.3522 -6.0956 3.0077 O 0 0 0 0 0 0 11.0742 -3.8998 2.4697 C 0 0 0 0 0 0 10.4594 -2.3607 1.7056 S 0 0 0 0 0 0 11.1368 -2.4650 0.0029 C 0 0 0 0 0 0 11.9720 -3.3946 -0.3519 N 0 0 0 0 0 0 12.4610 -3.4343 -1.6594 C 0 0 0 0 0 0 13.3689 -4.4580 -2.0212 C 0 0 0 0 0 0 13.8510 -4.4774 -3.3396 C 0 0 0 0 0 0 13.4610 -3.5340 -4.2669 C 0 0 0 0 0 0 12.5623 -2.5075 -3.9401 C 0 0 0 0 0 0 12.0612 -2.4662 -2.6157 C 0 0 0 0 0 0 11.0896 -1.4090 -2.1886 C 0 0 0 0 0 0 10.7150 -0.5569 -2.9994 O 0 0 0 0 0 0 10.6538 -1.4634 -0.8990 N 0 0 0 0 0 0 9.6194 -0.4712 -0.4885 C 0 0 0 0 0 0 8.1785 -0.7917 -0.9787 C 0 0 0 0 0 0 7.5935 -2.1082 -0.4591 C 0 0 0 0 0 0 8.1667 -3.1725 -0.6885 O 0 0 0 0 0 0 6.4634 -2.0472 0.2495 N 0 0 0 0 0 0 5.7996 -3.2033 0.8374 C 0 0 0 0 0 0 4.6640 -2.7976 1.7582 C 0 0 0 0 0 0 3.4235 -3.4845 1.6901 C 0 0 0 0 0 0 2.3508 -3.1273 2.5391 C 0 0 0 0 0 0 2.5571 -2.0787 3.4488 C 0 0 0 0 0 0 3.7626 -1.4131 3.5241 C 0 0 0 0 0 0 4.8436 -1.7478 2.6938 C 0 0 0 0 0 0 3.6950 -0.4554 4.4827 O 0 0 0 0 0 0 2.3993 -0.5413 5.0194 C 0 0 0 0 0 0 1.6937 -1.5597 4.3576 O 0 0 0 0 0 0 14.0702 -3.7831 -5.4532 O 0 0 0 0 0 0 14.8610 -4.9254 -5.2463 C 0 0 0 0 0 0 14.7183 -5.3487 -3.9146 O 0 0 0 0 0 0 6.3466 -9.6300 -0.1008 H 0 0 0 0 0 0 6.6105 -9.5846 1.6400 H 0 0 0 0 0 0 5.1990 -8.7938 0.9424 H 0 0 0 0 0 0 8.5236 -7.6874 2.3424 H 0 0 0 0 0 0 9.3433 -4.3014 0.6355 H 0 0 0 0 0 0 12.1001 -4.1054 2.1647 H 0 0 0 0 0 0 11.1132 -3.7304 3.5457 H 0 0 0 0 0 0 13.6865 -5.2068 -1.3106 H 0 0 0 0 0 0 12.2640 -1.7775 -4.6787 H 0 0 0 0 0 0 9.8956 0.4980 -0.9086 H 0 0 0 0 0 0 9.6036 -0.2424 0.5736 H 0 0 0 0 0 0 8.1587 -0.8323 -2.0687 H 0 0 0 0 0 0 7.5196 0.0333 -0.7059 H 0 0 0 0 0 0 6.0169 -1.1530 0.3867 H 0 0 0 0 0 0 6.5140 -3.7894 1.4184 H 0 0 0 0 0 0 5.4295 -3.8524 0.0413 H 0 0 0 0 0 0 3.2893 -4.2925 0.9845 H 0 0 0 0 0 0 1.4031 -3.6433 2.4944 H 0 0 0 0 0 0 5.7813 -1.2201 2.7833 H 0 0 0 0 0 0 1.8821 0.4094 4.8842 H 0 0 0 0 0 0 2.4586 -0.7711 6.0840 H 0 0 0 0 0 0 15.9067 -4.6875 -5.4448 H 0 0 0 0 0 0 14.5377 -5.7205 -5.9191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 41 1 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 50 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC02975581 > -13.7151 > 6.94901e-05 > 1 $$$$ ZINC02975581 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 8.4463 -12.5683 3.2655 C 0 0 0 0 0 0 8.8392 -11.1541 3.0046 C 0 0 0 0 0 0 9.3380 -10.5514 1.8840 C 0 0 0 0 0 0 9.5029 -9.1901 2.2765 C 0 0 0 0 0 0 9.1442 -8.9601 3.5260 N 0 0 0 0 0 0 8.3974 -10.3018 4.9061 H 0 0 0 0 0 0 8.7382 -10.1683 3.9629 N 0 0 0 0 0 0 9.9908 -8.1364 1.4786 N 0 0 0 0 0 0 10.4179 -8.1626 0.2050 C 0 0 0 0 0 0 10.4559 -9.1705 -0.4984 O 0 0 0 0 0 0 10.9103 -6.8414 -0.3829 C 0 0 0 0 0 0 10.0688 -5.3655 0.2710 S 0 0 0 0 0 0 10.8876 -4.0342 -0.6840 C 0 0 0 0 0 0 11.8165 -4.2721 -1.5618 N 0 0 0 0 0 0 12.3575 -3.2205 -2.3070 C 0 0 0 0 0 0 13.3815 -3.4987 -3.2436 C 0 0 0 0 0 0 13.9022 -2.4298 -3.9904 C 0 0 0 0 0 0 13.4395 -1.1407 -3.8291 C 0 0 0 0 0 0 12.4257 -0.8314 -2.9099 C 0 0 0 0 0 0 11.8845 -1.8925 -2.1432 C 0 0 0 0 0 0 10.8052 -1.6457 -1.1337 C 0 0 0 0 0 0 10.3433 -0.5101 -0.9906 O 0 0 0 0 0 0 10.4021 -2.7207 -0.4031 N 0 0 0 0 0 0 9.4474 -2.4843 0.7073 C 0 0 0 0 0 0 7.9752 -2.5599 0.2428 C 0 0 0 0 0 0 6.9992 -2.4282 1.4114 C 0 0 0 0 0 0 7.1449 -3.1187 2.4164 O 0 0 0 0 0 0 6.0045 -1.5460 1.2805 N 0 0 0 0 0 0 5.0009 -1.2999 2.3037 C 0 0 0 0 0 0 3.8628 -0.4488 1.7722 C 0 0 0 0 0 0 3.1775 -0.8368 0.5896 C 0 0 0 0 0 0 2.1172 -0.0539 0.0781 C 0 0 0 0 0 0 1.7686 1.1117 0.7777 C 0 0 0 0 0 0 2.4292 1.4905 1.9279 C 0 0 0 0 0 0 3.4846 0.7312 2.4572 C 0 0 0 0 0 0 1.8956 2.6455 2.3992 O 0 0 0 0 0 0 0.8682 2.9870 1.5040 C 0 0 0 0 0 0 0.7992 2.0166 0.4906 O 0 0 0 0 0 0 14.1077 -0.3092 -4.6674 O 0 0 0 0 0 0 15.0147 -1.1197 -5.3696 C 0 0 0 0 0 0 14.8756 -2.4485 -4.9360 O 0 0 0 0 0 0 8.6049 -13.1845 2.3801 H 0 0 0 0 0 0 9.0361 -12.9928 4.0780 H 0 0 0 0 0 0 7.3922 -12.6360 3.5353 H 0 0 0 0 0 0 9.5505 -11.0132 0.9304 H 0 0 0 0 0 0 9.9987 -7.2399 1.9380 H 0 0 0 0 0 0 10.7760 -6.8724 -1.4650 H 0 0 0 0 0 0 11.9815 -6.7587 -0.1978 H 0 0 0 0 0 0 13.7558 -4.5015 -3.3876 H 0 0 0 0 0 0 12.0749 0.1839 -2.7936 H 0 0 0 0 0 0 9.6172 -1.4971 1.1428 H 0 0 0 0 0 0 9.6333 -3.1384 1.5590 H 0 0 0 0 0 0 7.7752 -3.5152 -0.2425 H 0 0 0 0 0 0 7.7788 -1.7851 -0.4995 H 0 0 0 0 0 0 5.9483 -0.9902 0.4413 H 0 0 0 0 0 0 5.4740 -0.8169 3.1605 H 0 0 0 0 0 0 4.5913 -2.2468 2.6613 H 0 0 0 0 0 0 3.4607 -1.7437 0.0746 H 0 0 0 0 0 0 1.5881 -0.3400 -0.8187 H 0 0 0 0 0 0 3.9868 1.0492 3.3590 H 0 0 0 0 0 0 1.0765 3.9625 1.0629 H 0 0 0 0 0 0 -0.0826 3.0277 2.0368 H 0 0 0 0 0 0 16.0330 -0.7777 -5.1805 H 0 0 0 0 0 0 14.8069 -1.0599 -6.4386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 45 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 41 1 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 50 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC02975581 > -6.97365 > 4.8251e-05 > 1 $$$$ ZINC02975662 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -0.4421 6.8267 4.8328 C 0 0 0 0 0 0 -0.5144 6.3983 3.4933 C 0 0 0 0 0 0 0.3994 5.4471 2.9919 C 0 0 0 0 0 0 1.4095 4.9502 3.8481 C 0 0 0 0 0 0 1.4802 5.3766 5.1887 C 0 0 0 0 0 0 0.5514 6.3095 5.6945 C 0 0 0 0 0 0 0.6607 6.7404 7.1571 C 0 0 0 0 0 0 -0.5877 7.2565 7.7692 N 0 0 0 0 0 0 -0.7709 8.6040 7.8285 C 0 0 0 0 0 0 0.0331 9.4284 7.3867 O 0 0 0 0 0 0 -2.0291 9.0779 8.4908 C 0 0 0 0 0 0 -2.3018 10.4602 8.6386 C 0 0 0 0 0 0 -3.4984 10.8262 9.2730 C 0 0 0 0 0 0 -4.3878 9.8820 9.7414 C 0 0 0 0 0 0 -4.1411 8.5065 9.6066 C 0 0 0 0 0 0 -2.9423 8.1039 8.9709 C 0 0 0 0 0 0 -2.6814 6.7396 8.8195 N 0 0 0 0 0 0 -1.5818 6.3489 8.2467 C 0 0 0 0 0 0 -1.1927 4.5807 7.9664 S 0 0 0 0 0 0 -2.6849 3.7765 8.6277 C 0 0 0 0 0 0 -2.7056 2.2640 8.4219 C 0 0 0 0 0 0 -3.2422 1.5288 9.2396 O 0 0 0 0 0 0 -2.1418 1.7642 7.3267 N 0 0 0 0 0 0 -5.4539 10.5028 10.3071 O 0 0 0 0 0 0 -5.2079 11.8799 10.1799 C 0 0 0 0 0 0 -3.9773 12.0692 9.5299 O 0 0 0 0 0 0 0.3139 5.0178 1.5548 C 0 0 0 0 0 0 -0.1491 5.7577 0.6901 O 0 0 0 0 0 0 0.7037 3.7649 1.3040 N 0 0 0 0 0 0 0.6607 3.1457 -0.0093 C 0 0 0 0 0 0 1.3773 1.8089 -0.0076 C 0 0 0 0 0 0 2.7319 1.7316 0.4135 C 0 0 0 0 0 0 3.4145 0.4937 0.4297 C 0 0 0 0 0 0 2.7092 -0.6473 0.0169 C 0 0 0 0 0 0 1.3947 -0.5763 -0.3949 C 0 0 0 0 0 0 0.6939 0.6399 -0.4213 C 0 0 0 0 0 0 0.9580 -1.8143 -0.7376 O 0 0 0 0 0 0 2.0492 -2.6758 -0.5356 C 0 0 0 0 0 0 3.1397 -1.9319 -0.0549 O 0 0 0 0 0 0 -1.1525 7.5635 5.1772 H 0 0 0 0 0 0 -1.2738 6.8083 2.8413 H 0 0 0 0 0 0 2.1477 4.2509 3.4836 H 0 0 0 0 0 0 2.2597 4.9875 5.8284 H 0 0 0 0 0 0 1.0818 5.9344 7.7583 H 0 0 0 0 0 0 1.4532 7.4902 7.1926 H 0 0 0 0 0 0 -1.6149 11.2121 8.2773 H 0 0 0 0 0 0 -4.8516 7.7833 9.9790 H 0 0 0 0 0 0 -2.7644 3.9934 9.6938 H 0 0 0 0 0 0 -3.5693 4.1984 8.1493 H 0 0 0 0 0 0 -1.6883 2.3752 6.6656 H 0 0 0 0 0 0 -2.1663 0.7653 7.1969 H 0 0 0 0 0 0 -5.1734 12.3385 11.1689 H 0 0 0 0 0 0 -6.0047 12.3417 9.5957 H 0 0 0 0 0 0 1.0174 3.2015 2.0766 H 0 0 0 0 0 0 1.1345 3.7987 -0.7451 H 0 0 0 0 0 0 -0.3794 3.0251 -0.3172 H 0 0 0 0 0 0 3.2543 2.6272 0.7185 H 0 0 0 0 0 0 4.4452 0.4230 0.7445 H 0 0 0 0 0 0 -0.3354 0.6694 -0.7476 H 0 0 0 0 0 0 2.3190 -3.1514 -1.4794 H 0 0 0 0 0 0 1.7805 -3.4436 0.1908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC02975662 > -14.9717 > 8.5591e-05 > 1 $$$$ ZINC03007296 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 12.7452 7.6006 8.6064 C 0 0 0 0 0 0 11.4004 8.2720 8.3301 C 0 0 0 0 0 0 11.3139 9.4839 8.5204 O 0 0 0 0 0 0 10.3537 7.5253 7.9036 N 0 0 0 0 0 0 9.0182 8.1182 7.6986 C 0 0 0 0 0 0 8.5429 7.9580 6.2397 C 0 0 0 0 0 0 8.7466 6.5544 5.7333 C 0 0 0 0 0 0 9.6150 5.7262 6.3905 C 0 0 0 0 0 0 9.6576 4.1425 5.6871 S 0 0 0 0 0 0 8.4760 4.5863 4.4686 C 0 0 0 0 0 0 8.1160 5.9167 4.6060 C 0 0 0 0 0 0 7.1362 6.5758 3.6798 C 0 0 0 0 0 0 6.2106 5.9754 3.1414 O 0 0 0 0 0 0 7.3859 7.8435 3.3774 N 0 0 0 0 0 0 7.9788 3.7219 3.5421 N 0 0 0 0 0 0 8.4274 2.5178 3.1522 C 0 0 0 0 0 0 9.3996 1.9346 3.6282 O 0 0 0 0 0 0 7.5907 1.8567 2.0915 C 0 0 0 0 0 0 7.5008 0.4459 2.0514 C 0 0 0 0 0 0 6.7246 -0.1943 1.0641 C 0 0 0 0 0 0 6.0431 0.5782 0.1057 C 0 0 0 0 0 0 6.1401 1.9827 0.1180 C 0 0 0 0 0 0 6.9161 2.6212 1.1065 C 0 0 0 0 0 0 5.0217 -0.2406 -1.1189 S 0 0 0 0 0 0 5.6661 -1.5037 -1.5106 O 0 0 0 0 0 0 4.5698 0.7310 -2.1262 O 0 0 0 0 0 0 3.5971 -0.6942 -0.2243 N 0 0 0 0 0 0 3.0428 -2.0057 -0.5360 C 0 0 0 0 0 0 3.0305 0.0565 0.7452 C 0 0 0 0 0 0 2.7720 1.4280 0.5280 C 0 0 0 0 0 0 2.1936 2.2167 1.5411 C 0 0 0 0 0 0 1.8608 1.6390 2.7807 C 0 0 0 0 0 0 2.1032 0.2703 3.0031 C 0 0 0 0 0 0 2.6820 -0.5177 1.9892 C 0 0 0 0 0 0 10.4396 6.0876 7.5857 C 0 0 0 0 0 0 12.6266 6.7427 9.2679 H 0 0 0 0 0 0 13.2118 7.2776 7.6760 H 0 0 0 0 0 0 13.4228 8.3032 9.0923 H 0 0 0 0 0 0 8.9612 9.1683 7.9902 H 0 0 0 0 0 0 8.3275 7.5943 8.3605 H 0 0 0 0 0 0 9.0972 8.6592 5.6154 H 0 0 0 0 0 0 7.4927 8.2457 6.1769 H 0 0 0 0 0 0 8.1993 8.2969 3.7586 H 0 0 0 0 0 0 6.7746 8.3063 2.7243 H 0 0 0 0 0 0 7.1515 4.0474 3.0593 H 0 0 0 0 0 0 8.0274 -0.1474 2.7866 H 0 0 0 0 0 0 6.6432 -1.2713 1.0348 H 0 0 0 0 0 0 5.6152 2.5607 -0.6289 H 0 0 0 0 0 0 6.9866 3.6998 1.0944 H 0 0 0 0 0 0 3.0967 -2.1889 -1.6102 H 0 0 0 0 0 0 3.6139 -2.7871 -0.0343 H 0 0 0 0 0 0 1.9958 -2.0892 -0.2427 H 0 0 0 0 0 0 3.0093 1.8839 -0.4225 H 0 0 0 0 0 0 2.0030 3.2652 1.3640 H 0 0 0 0 0 0 1.4173 2.2444 3.5584 H 0 0 0 0 0 0 1.8479 -0.1760 3.9531 H 0 0 0 0 0 0 2.8718 -1.5636 2.1808 H 0 0 0 0 0 0 11.4619 5.7640 7.3928 H 0 0 0 0 0 0 10.0963 5.5208 8.4518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 35 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 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 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03007296 > -5.0386 > 8.48759e-05 > 1 $$$$ ZINC03007300 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.5673 3.0682 -4.1612 C 0 0 0 0 0 0 4.0940 2.7012 -4.3337 C 0 0 0 0 0 0 3.7694 2.0959 -5.3539 O 0 0 0 0 0 0 3.1975 3.0578 -3.3824 N 0 0 0 0 0 0 1.7600 2.7656 -3.5309 C 0 0 0 0 0 0 1.2282 1.8874 -2.3780 C 0 0 0 0 0 0 1.7016 2.3657 -1.0275 C 0 0 0 0 0 0 2.7753 3.2128 -0.9631 C 0 0 0 0 0 0 3.2022 3.6010 0.6709 S 0 0 0 0 0 0 1.9342 2.5725 1.3091 C 0 0 0 0 0 0 1.2000 2.0099 0.2776 C 0 0 0 0 0 0 0.0447 1.0907 0.5489 C 0 0 0 0 0 0 0.0073 0.3254 1.5076 O 0 0 0 0 0 0 -1.0108 1.2274 -0.2424 N 0 0 0 0 0 0 1.7412 2.3469 2.6377 N 0 0 0 0 0 0 2.1746 3.0404 3.7025 C 0 0 0 0 0 0 2.8796 4.0468 3.6548 O 0 0 0 0 0 0 1.7727 2.4617 5.0311 C 0 0 0 0 0 0 0.5328 1.7952 5.1971 C 0 0 0 0 0 0 0.1658 1.2795 6.4569 C 0 0 0 0 0 0 1.0308 1.4377 7.5562 C 0 0 0 0 0 0 2.2644 2.0986 7.4056 C 0 0 0 0 0 0 2.6285 2.6161 6.1461 C 0 0 0 0 0 0 0.5478 0.8067 9.1623 S 0 0 0 0 0 0 -0.3595 -0.3324 8.9590 O 0 0 0 0 0 0 1.7527 0.6678 9.9936 O 0 0 0 0 0 0 -0.3921 2.1084 9.8180 N 0 0 0 0 0 0 -1.7714 2.2816 9.3338 C 0 0 0 0 0 0 -2.6857 3.1606 10.1656 C 0 0 0 0 0 0 -3.3799 4.2052 9.6890 C 0 0 0 0 0 0 0.3052 3.3236 10.2742 C 0 0 0 0 0 0 0.3341 4.4982 9.3125 C 0 0 0 0 0 0 -0.0721 5.7398 9.6171 C 0 0 0 0 0 0 3.5479 3.7465 -2.1274 C 0 0 0 0 0 0 6.0094 2.5060 -3.3388 H 0 0 0 0 0 0 6.1236 2.8251 -5.0669 H 0 0 0 0 0 0 5.6860 4.1354 -3.9750 H 0 0 0 0 0 0 1.5089 2.3037 -4.4873 H 0 0 0 0 0 0 1.2371 3.7227 -3.5237 H 0 0 0 0 0 0 1.5618 0.8602 -2.5326 H 0 0 0 0 0 0 0.1432 1.8676 -2.4480 H 0 0 0 0 0 0 -1.8168 0.6509 -0.0616 H 0 0 0 0 0 0 -1.0057 1.9249 -0.9670 H 0 0 0 0 0 0 1.1722 1.5383 2.8521 H 0 0 0 0 0 0 -0.1507 1.6778 4.3678 H 0 0 0 0 0 0 -0.7756 0.7663 6.5915 H 0 0 0 0 0 0 2.9184 2.2119 8.2585 H 0 0 0 0 0 0 3.5716 3.1337 6.0324 H 0 0 0 0 0 0 -1.7396 2.6549 8.3098 H 0 0 0 0 0 0 -2.2457 1.3006 9.2825 H 0 0 0 0 0 0 -2.7710 2.8980 11.2107 H 0 0 0 0 0 0 -4.0190 4.7884 10.3358 H 0 0 0 0 0 0 -3.3194 4.4943 8.6500 H 0 0 0 0 0 0 -0.1429 3.6430 11.2156 H 0 0 0 0 0 0 1.3369 3.0739 10.5244 H 0 0 0 0 0 0 0.7209 4.3029 8.3229 H 0 0 0 0 0 0 -0.4631 5.9794 10.5953 H 0 0 0 0 0 0 -0.0203 6.5359 8.8887 H 0 0 0 0 0 0 4.6077 3.6682 -1.8878 H 0 0 0 0 0 0 3.3403 4.8104 -2.2471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03007300 > -12.0769 > 9.37595e-05 > 1 $$$$ ZINC03010371 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.2845 -1.1891 -1.3596 C 0 0 0 0 0 0 -3.5847 -1.0252 0.1422 C 0 0 0 0 0 0 -4.6598 -2.0450 0.5561 C 0 0 0 0 0 0 -4.1085 0.3933 0.4394 C 0 0 0 0 0 0 -2.3745 -1.3347 0.9301 N 0 0 2 0 0 0 -1.0198 -0.2772 1.1141 S 0 0 0 0 0 0 0.0650 -1.0984 1.6666 O 0 0 0 0 0 0 -0.8383 0.4647 -0.1416 O 0 0 0 0 0 0 -1.5571 0.8639 2.3823 C 0 0 0 0 0 0 -2.0738 0.3521 3.5965 C 0 0 0 0 0 0 -2.5320 1.2317 4.6040 C 0 0 0 0 0 0 -2.4627 2.6170 4.3611 C 0 0 0 0 0 0 -1.9504 3.1117 3.1551 C 0 0 0 0 0 0 -1.4899 2.2526 2.1424 C 0 0 0 0 0 0 -2.0231 4.5727 3.1749 C 0 0 0 0 0 0 -1.6984 5.3097 2.1666 N 0 0 0 0 0 0 -1.8983 6.6554 2.2149 N 0 0 0 0 0 0 -1.6451 7.5321 1.2392 C 0 0 0 0 0 0 -1.9363 8.7137 1.3172 O 0 0 0 0 0 0 -1.0590 7.0133 0.1769 N 0 0 0 0 0 0 -2.5601 4.9399 4.5037 C 0 0 0 0 0 0 -2.8500 3.7523 5.1962 C 0 0 0 0 0 0 -3.4167 3.7764 6.4852 C 0 0 0 0 0 0 -3.6855 5.0300 7.0783 C 0 0 0 0 0 0 -3.3610 6.2230 6.3933 C 0 0 0 0 0 0 -2.7855 6.1941 5.1057 C 0 0 0 0 0 0 -3.7202 7.8007 7.1597 S 0 0 0 0 0 0 -4.9616 7.6660 7.9346 O 0 0 0 0 0 0 -2.4879 8.2855 7.7937 O 0 0 0 0 0 0 -4.0207 8.8525 5.8194 N 0 0 1 0 0 0 -5.3070 8.9781 5.1055 C 0 0 0 0 0 0 -6.2811 9.8234 5.9466 C 0 0 0 0 0 0 -5.0130 9.7061 3.7815 C 0 0 0 0 0 0 -5.9226 7.6013 4.7856 C 0 0 0 0 0 0 -2.8883 -2.1794 -1.5869 H 0 0 0 0 0 0 -4.1864 -1.0556 -1.9581 H 0 0 0 0 0 0 -2.5597 -0.4583 -1.7177 H 0 0 0 0 0 0 -4.8894 -1.9733 1.6202 H 0 0 0 0 0 0 -5.5914 -1.8844 0.0117 H 0 0 0 0 0 0 -4.3425 -3.0696 0.3577 H 0 0 0 0 0 0 -3.4110 1.1645 0.1121 H 0 0 0 0 0 0 -5.0461 0.5808 -0.0853 H 0 0 0 0 0 0 -4.3014 0.5393 1.5026 H 0 0 0 0 0 0 -2.0268 -2.2786 0.7686 H 0 0 0 0 0 0 -2.1131 -0.7183 3.7396 H 0 0 0 0 0 0 -2.9249 0.8487 5.5345 H 0 0 0 0 0 0 -1.1045 2.6356 1.2087 H 0 0 0 0 0 0 -2.3458 7.0151 3.0420 H 0 0 0 0 0 0 -0.8564 6.0281 0.1977 H 0 0 0 0 0 0 -0.8349 7.6133 -0.5971 H 0 0 0 0 0 0 -3.6448 2.8596 7.0093 H 0 0 0 0 0 0 -4.1303 5.0913 8.0616 H 0 0 0 0 0 0 -2.5415 7.1258 4.6236 H 0 0 0 0 0 0 -3.5618 9.7473 5.9869 H 0 0 0 0 0 0 -5.8571 10.7959 6.1990 H 0 0 0 0 0 0 -7.2114 10.0057 5.4073 H 0 0 0 0 0 0 -6.5492 9.3320 6.8818 H 0 0 0 0 0 0 -4.3050 9.1506 3.1637 H 0 0 0 0 0 0 -5.9199 9.8412 3.1906 H 0 0 0 0 0 0 -4.5877 10.6964 3.9495 H 0 0 0 0 0 0 -6.1587 7.0342 5.6861 H 0 0 0 0 0 0 -6.8576 7.7145 4.2356 H 0 0 0 0 0 0 -5.2642 6.9946 4.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC03010371 > -50.1217 > 9.39319e-05 > 1 > 5_R_6_2_44 > 30_R_27_31_54 $$$$ ZINC03105220 3D Structure written by MMmdl. 63 64 0 0 1 0 999 V2000 0.2114 6.0904 -0.8554 C 0 0 0 0 0 0 1.0778 5.2798 0.1292 C 0 0 0 0 0 0 0.4654 5.3863 1.5364 C 0 0 0 0 0 0 2.5164 5.8327 0.1656 C 0 0 0 0 0 0 1.0799 3.8601 -0.2332 N 0 0 0 0 0 0 1.5068 3.2711 -1.3626 C 0 0 0 0 0 0 1.9975 3.8782 -2.3101 O 0 0 0 0 0 0 1.3624 1.7498 -1.4344 C 0 0 0 0 0 0 0.5653 1.2885 -0.3429 O 0 0 0 0 0 0 0.2395 -0.0491 -0.2769 C 0 0 0 0 0 0 0.8016 -1.0228 -1.1418 C 0 0 0 0 0 0 0.4819 -2.3865 -1.0020 C 0 0 0 0 0 0 -0.4040 -2.8031 0.0106 C 0 0 0 0 0 0 -0.9755 -1.8420 0.8669 C 0 0 0 0 0 0 -0.6746 -0.4740 0.7244 C 0 0 0 0 0 0 -1.2811 0.3748 1.6201 O 0 0 0 0 0 0 -1.8350 1.5778 1.1002 C 0 0 0 0 0 0 -0.7270 -4.2691 0.1967 C 0 0 0 0 0 0 -0.0481 -6.2675 1.5024 C 0 0 0 0 0 0 0.9168 -6.7986 2.5763 C 0 0 0 0 0 0 0.6743 -8.2681 2.8563 C 0 0 0 0 0 0 -0.2516 -8.6564 3.8510 C 0 0 0 0 0 0 -0.4978 -10.0230 4.0928 C 0 0 0 0 0 0 0.1815 -10.9984 3.3381 C 0 0 0 0 0 0 1.1164 -10.6203 2.3566 C 0 0 0 0 0 0 1.3630 -9.2540 2.1142 C 0 0 0 0 0 0 -0.1354 -12.7373 3.6197 S 0 0 0 0 0 0 -0.8812 -12.8734 4.8768 O 0 0 0 0 0 0 -0.6123 -13.3445 2.3716 O 0 0 0 0 0 0 1.4154 -13.3647 3.9143 N 0 0 0 0 0 0 -0.8033 5.6963 -0.9175 H 0 0 0 0 0 0 0.1389 7.1349 -0.5502 H 0 0 0 0 0 0 0.6278 6.0842 -1.8635 H 0 0 0 0 0 0 1.0438 4.8244 2.2709 H 0 0 0 0 0 0 0.4350 6.4230 1.8752 H 0 0 0 0 0 0 -0.5581 5.0100 1.5600 H 0 0 0 0 0 0 2.9822 5.8187 -0.8206 H 0 0 0 0 0 0 2.5330 6.8680 0.5081 H 0 0 0 0 0 0 3.1526 5.2555 0.8371 H 0 0 0 0 0 0 0.7081 3.2134 0.4469 H 0 0 0 0 0 0 2.3600 1.3103 -1.3987 H 0 0 0 0 0 0 0.9003 1.4908 -2.3883 H 0 0 0 0 0 0 1.4950 -0.7476 -1.9228 H 0 0 0 0 0 0 0.9282 -3.0979 -1.6836 H 0 0 0 0 0 0 -1.6695 -2.1316 1.6434 H 0 0 0 0 0 0 -1.1172 2.3955 1.1596 H 0 0 0 0 0 0 -2.1702 1.4727 0.0668 H 0 0 0 0 0 0 -2.7000 1.8631 1.6988 H 0 0 0 0 0 0 -1.7693 -4.3794 0.5034 H 0 0 0 0 0 0 -0.6133 -4.7992 -0.7512 H 0 0 0 0 0 0 -1.0788 -6.4150 1.8316 H 0 0 0 0 0 0 0.0744 -6.8435 0.5828 H 0 0 0 0 0 0 1.9549 -6.6697 2.2644 H 0 0 0 0 0 0 0.8044 -6.2428 3.5091 H 0 0 0 0 0 0 -0.7823 -7.9193 4.4373 H 0 0 0 0 0 0 -1.2078 -10.3321 4.8475 H 0 0 0 0 0 0 1.6291 -11.3890 1.7949 H 0 0 0 0 0 0 2.0824 -8.9804 1.3552 H 0 0 0 0 0 0 1.6785 -13.1455 4.8726 H 0 0 0 0 0 0 1.3752 -14.3743 3.7853 H 0 0 0 0 0 0 0.1763 -4.8337 1.2178 N 0 3 0 0 0 0 0.0510 -4.2971 2.0652 H 0 0 0 0 0 0 1.1250 -4.6952 0.8985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 61 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03105220 > -0.271001 > 9.44411e-05 > 1 $$$$ ZINC03135950 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9835 -10.9509 -3.4099 C 0 0 0 0 0 0 1.4722 -9.5382 -3.2170 C 0 0 0 0 0 0 1.4716 -8.9549 -1.9316 C 0 0 0 0 0 0 0.9967 -7.6399 -1.7538 C 0 0 0 0 0 0 0.5234 -6.9125 -2.8633 C 0 0 0 0 0 0 0.5127 -7.4920 -4.1466 C 0 0 0 0 0 0 0.9907 -8.8057 -4.3234 C 0 0 0 0 0 0 -0.0891 -5.2434 -2.6221 S 0 0 0 0 0 0 -0.8470 -4.8197 -3.8093 O 0 0 0 0 0 0 -0.7050 -5.1579 -1.2888 O 0 0 0 0 0 0 1.3332 -4.2901 -2.5325 N 0 0 0 0 0 0 2.3389 -4.2274 -3.4898 C 0 0 0 0 0 0 2.3659 -4.9968 -4.4434 O 0 0 0 0 0 0 3.2665 -3.2828 -3.2510 N 0 0 0 0 0 0 4.4080 -2.9346 -4.0249 C 0 0 0 0 0 0 5.4108 -2.1754 -3.3808 C 0 0 0 0 0 0 6.5623 -1.7682 -4.0827 C 0 0 0 0 0 0 6.7091 -2.1101 -5.4397 C 0 0 0 0 0 0 5.7177 -2.8599 -6.0975 C 0 0 0 0 0 0 4.5670 -3.2686 -5.3943 C 0 0 0 0 0 0 8.1535 -1.5675 -6.3522 S 0 0 0 0 0 0 9.1394 -0.9749 -5.4369 O 0 0 0 0 0 0 8.5363 -2.6101 -7.3150 O 0 0 0 0 0 0 7.5795 -0.2767 -7.3272 N 0 0 0 0 0 0 6.8342 0.8015 -6.8858 C 0 0 0 0 0 0 6.3099 1.8676 -7.5618 C 0 0 0 0 0 0 5.6403 2.6036 -6.5418 C 0 0 0 0 0 0 5.7536 2.0238 -5.3600 N 0 0 0 0 0 0 6.5227 0.8763 -5.5687 O 0 0 0 0 0 0 4.8678 3.8834 -6.6640 C 0 0 0 0 0 0 6.4108 2.1874 -9.0284 C 0 0 0 0 0 0 1.1624 -11.6632 -3.3269 H 0 0 0 0 0 0 2.4413 -11.0674 -4.3928 H 0 0 0 0 0 0 2.7337 -11.2017 -2.6594 H 0 0 0 0 0 0 1.8324 -9.5125 -1.0792 H 0 0 0 0 0 0 0.9856 -7.1868 -0.7736 H 0 0 0 0 0 0 0.1540 -6.9170 -4.9884 H 0 0 0 0 0 0 0.9889 -9.2432 -5.3115 H 0 0 0 0 0 0 1.2876 -3.6675 -1.7350 H 0 0 0 0 0 0 3.1673 -2.7633 -2.3964 H 0 0 0 0 0 0 5.3109 -1.8950 -2.3423 H 0 0 0 0 0 0 7.3269 -1.1809 -3.5945 H 0 0 0 0 0 0 5.8439 -3.1136 -7.1399 H 0 0 0 0 0 0 3.8175 -3.8293 -5.9333 H 0 0 0 0 0 0 7.8629 -0.3222 -8.2889 H 0 0 0 0 0 0 5.5321 4.7171 -6.8901 H 0 0 0 0 0 0 4.1279 3.8176 -7.4611 H 0 0 0 0 0 0 4.3386 4.1223 -5.7409 H 0 0 0 0 0 0 5.7761 1.5329 -9.6261 H 0 0 0 0 0 0 6.1101 3.2123 -9.2462 H 0 0 0 0 0 0 7.4306 2.0722 -9.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03135950 > -66.0441 > 0.000163525 > 1 $$$$ ZINC03226787 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.3570 3.5584 8.5530 C 0 0 0 0 0 0 2.6697 3.7404 7.0668 C 0 0 0 0 0 0 2.6949 2.4586 6.4558 O 0 0 0 0 0 0 2.9767 2.3796 5.1100 C 0 0 0 0 0 0 3.0197 1.0869 4.5465 C 0 0 0 0 0 0 3.2982 0.9060 3.1775 C 0 0 0 0 0 0 3.5366 2.0283 2.3641 C 0 0 0 0 0 0 3.4944 3.3261 2.9062 C 0 0 0 0 0 0 3.2172 3.5029 4.2769 C 0 0 0 0 0 0 3.8472 1.7957 0.6161 S 0 0 0 0 0 0 4.6515 0.5816 0.4215 O 0 0 0 0 0 0 4.2199 3.0750 -0.0063 O 0 0 0 0 0 0 2.2876 1.3945 0.0083 N 0 0 0 0 0 0 1.1206 2.0136 0.2814 C 0 0 0 0 0 0 1.0532 3.4205 0.1653 C 0 0 0 0 0 0 -0.1332 4.1143 0.4598 C 0 0 0 0 0 0 -1.2725 3.4075 0.8774 C 0 0 0 0 0 0 -1.2259 2.0055 0.9834 C 0 0 0 0 0 0 -0.0448 1.2875 0.6717 C 0 0 0 0 0 0 -0.0470 -0.2149 0.8109 C 0 0 0 0 0 0 0.9552 -0.8353 1.1728 O 0 0 0 0 0 0 -1.1758 -0.8377 0.4501 N 0 0 0 0 0 0 -1.2705 -2.2248 0.5103 N 0 0 0 0 0 0 -2.4251 -2.9242 0.1999 C 0 0 0 0 0 0 -3.5822 -2.3684 -0.2000 C 0 0 0 0 0 0 -4.8297 -3.1653 -0.5469 C 0 0 0 0 0 0 -4.6905 -4.6266 -0.3878 N 0 0 0 0 0 0 -3.6790 -5.0890 0.5798 C 0 0 0 0 0 0 -2.3090 -4.4234 0.3648 C 0 0 0 0 0 0 -5.5277 -5.5060 -0.9929 C 0 0 0 0 0 0 -5.4567 -6.7219 -0.8234 O 0 0 0 0 0 0 -6.6209 -4.9805 -1.9235 C 0 0 0 0 0 0 2.3269 4.5191 9.0670 H 0 0 0 0 0 0 1.3910 3.0725 8.6915 H 0 0 0 0 0 0 3.1143 2.9418 9.0376 H 0 0 0 0 0 0 3.6351 4.2362 6.9534 H 0 0 0 0 0 0 1.9051 4.3675 6.6056 H 0 0 0 0 0 0 2.8349 0.2262 5.1728 H 0 0 0 0 0 0 3.3226 -0.0836 2.7437 H 0 0 0 0 0 0 3.6717 4.1779 2.2658 H 0 0 0 0 0 0 3.1924 4.5103 4.6628 H 0 0 0 0 0 0 2.2086 0.3856 0.0178 H 0 0 0 0 0 0 1.9156 3.9857 -0.1584 H 0 0 0 0 0 0 -0.1638 5.1905 0.3683 H 0 0 0 0 0 0 -2.1811 3.9420 1.1171 H 0 0 0 0 0 0 -2.1108 1.4872 1.3229 H 0 0 0 0 0 0 -1.9772 -0.3451 0.0890 H 0 0 0 0 0 0 -0.4267 -2.7024 0.8149 H 0 0 0 0 0 0 -3.6752 -1.2990 -0.3108 H 0 0 0 0 0 0 -5.6513 -2.8177 0.0806 H 0 0 0 0 0 0 -5.0758 -2.9071 -1.5771 H 0 0 0 0 0 0 -4.0466 -4.8524 1.5790 H 0 0 0 0 0 0 -3.5426 -6.1718 0.5630 H 0 0 0 0 0 0 -1.8563 -4.8268 -0.5423 H 0 0 0 0 0 0 -1.6390 -4.6719 1.1892 H 0 0 0 0 0 0 -6.1838 -4.5465 -2.8222 H 0 0 0 0 0 0 -7.2747 -5.7966 -2.2322 H 0 0 0 0 0 0 -7.2362 -4.2329 -1.4237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03226787 > 6.32857 > 7.85747e-05 > 1 $$$$ ZINC03227706 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.1570 0.0968 -0.3189 C 0 0 0 0 0 0 0.0853 1.5931 -0.2229 C 0 0 0 0 0 0 1.3011 2.1946 -0.3027 C 0 0 0 0 0 0 1.3679 3.6719 -0.1778 C 0 0 0 0 0 0 2.4352 4.2876 -0.2092 O 0 0 0 0 0 0 0.0803 4.3852 -0.0164 C 0 0 0 0 0 0 0.0295 5.7919 0.0876 C 0 0 0 0 0 0 -1.2068 6.4498 0.2372 C 0 0 0 0 0 0 -2.4115 5.7047 0.2847 C 0 0 0 0 0 0 -2.3456 4.3003 0.1808 C 0 0 0 0 0 0 -1.1113 3.6374 0.0307 C 0 0 0 0 0 0 -1.1031 2.2683 -0.0650 O 0 0 0 0 0 0 -3.6639 6.2620 0.4277 O 0 0 0 0 0 0 -3.7655 7.6730 0.5305 C 0 0 0 0 0 0 -5.2604 7.9922 0.6731 C 0 0 1 0 0 0 -5.7000 7.3288 1.4205 H 0 0 0 0 0 0 -5.5380 9.4630 1.0303 C 0 0 0 0 0 0 -7.8918 9.3667 1.8398 C 0 0 0 0 0 0 -9.3547 9.5216 1.3971 C 0 0 0 0 0 0 -9.6670 10.9564 0.9232 C 0 0 0 0 0 0 -8.6433 11.3762 -0.1522 C 0 0 0 0 0 0 -7.1940 11.1794 0.3199 C 0 0 0 0 0 0 -11.0830 11.0137 0.3414 C 0 0 0 0 0 0 -11.3761 10.3135 -0.6167 O 0 0 0 0 0 0 -11.9695 11.8291 0.8948 N 0 0 0 0 0 0 -5.8893 7.7716 -0.5762 O 0 0 0 0 0 0 2.5416 1.3992 -0.4242 C 0 0 0 0 0 0 2.9101 0.4886 0.5895 C 0 0 0 0 0 0 4.0915 -0.2691 0.4691 C 0 0 0 0 0 0 4.9249 -0.1231 -0.6677 C 0 0 0 0 0 0 4.5521 0.7933 -1.6705 C 0 0 0 0 0 0 3.3720 1.5522 -1.5542 C 0 0 0 0 0 0 6.0945 -0.8220 -0.8681 O 0 0 0 0 0 0 6.5053 -1.7443 0.1306 C 0 0 0 0 0 0 0.0667 -0.3890 0.6307 H 0 0 0 0 0 0 -1.1983 -0.1106 -0.5673 H 0 0 0 0 0 0 0.4652 -0.3524 -1.0939 H 0 0 0 0 0 0 0.9441 6.3684 0.0513 H 0 0 0 0 0 0 -1.1943 7.5262 0.3117 H 0 0 0 0 0 0 -3.2536 3.7164 0.2160 H 0 0 0 0 0 0 -3.2275 8.0124 1.4176 H 0 0 0 0 0 0 -3.3381 8.1713 -0.3420 H 0 0 0 0 0 0 -5.2688 9.6847 2.0646 H 0 0 0 0 0 0 -4.9008 10.0904 0.4039 H 0 0 0 0 0 0 -7.7152 8.3263 2.1161 H 0 0 0 0 0 0 -7.7060 9.9651 2.7338 H 0 0 0 0 0 0 -10.0196 9.2519 2.2199 H 0 0 0 0 0 0 -9.5674 8.8061 0.5991 H 0 0 0 0 0 0 -9.5960 11.6384 1.7722 H 0 0 0 0 0 0 -8.8029 12.4209 -0.4260 H 0 0 0 0 0 0 -8.8043 10.8034 -1.0687 H 0 0 0 0 0 0 -6.9670 11.8645 1.1388 H 0 0 0 0 0 0 -6.5202 11.4326 -0.5008 H 0 0 0 0 0 0 -11.7512 12.4154 1.6837 H 0 0 0 0 0 0 -12.8946 11.8443 0.4881 H 0 0 0 0 0 0 -5.5765 6.9326 -0.9087 H 0 0 0 0 0 0 2.2906 0.3679 1.4661 H 0 0 0 0 0 0 4.3381 -0.9554 1.2645 H 0 0 0 0 0 0 5.1839 0.9154 -2.5383 H 0 0 0 0 0 0 3.1123 2.2523 -2.3350 H 0 0 0 0 0 0 5.7720 -2.5408 0.2636 H 0 0 0 0 0 0 7.4437 -2.2083 -0.1728 H 0 0 0 0 0 0 6.6776 -1.2469 1.0860 H 0 0 0 0 0 0 -6.9622 9.7783 0.7557 N 0 3 0 0 0 0 -7.1415 9.1748 -0.0465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 64 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 64 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 64 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03227706 > 15_R_26_14_17_16 > 20.8282 > 4.25327e-05 > 1 > 15_R_26_14_17_16 $$$$ ZINC03232400 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.4768 -1.8603 -2.2686 C 0 0 0 0 0 0 -3.8586 -1.8748 -0.8214 C 0 0 0 0 0 0 -4.0153 -2.9270 0.0347 C 0 0 0 0 0 0 -4.3873 -2.3937 1.2967 C 0 0 0 0 0 0 -4.4447 -1.0253 1.2088 C 0 0 0 0 0 0 -4.1319 -0.7072 -0.1134 N 0 0 0 0 0 0 -4.0556 0.6009 -0.6517 C 0 0 0 0 0 0 -2.7555 1.1168 -0.8155 C 0 0 0 0 0 0 -2.5675 2.4395 -1.2384 C 0 0 0 0 0 0 -3.6712 3.2527 -1.5401 C 0 0 0 0 0 0 -4.9730 2.7369 -1.3966 C 0 0 0 0 0 0 -5.1985 1.4080 -0.9537 C 0 0 0 0 0 0 -6.4842 0.9738 -0.8354 N 0 0 0 0 0 0 -7.6558 1.8428 -0.7305 C 0 0 0 0 0 0 -8.8622 0.9300 -0.5291 C 0 0 0 0 0 0 -8.4539 -0.3251 -1.2824 C 0 0 0 0 0 0 -6.9512 -0.3995 -1.0234 C 0 0 0 0 0 0 -0.9067 3.0857 -1.3787 S 0 0 0 0 0 0 -0.9543 4.2940 -2.2131 O 0 0 0 0 0 0 -0.0095 1.9703 -1.7120 O 0 0 0 0 0 0 -0.5230 3.5919 0.2307 N 0 0 0 0 0 0 -0.1291 2.5952 1.2411 C 0 0 0 0 0 0 -1.2959 2.2803 2.1967 C 0 0 0 0 0 0 -1.8384 3.4759 2.7435 O 0 0 0 0 0 0 -2.3289 4.3614 1.7426 C 0 0 0 0 0 0 -1.1922 4.7776 0.7898 C 0 0 0 0 0 0 -4.7778 0.0348 2.2200 C 0 0 0 0 0 0 -4.6549 -3.2443 2.4648 C 0 0 0 0 0 0 -5.0527 -2.7567 3.5909 N 0 0 0 0 0 0 -5.1957 -3.8379 4.4323 N 0 0 0 0 0 0 -5.6193 -3.6567 5.6993 C 0 0 0 0 0 0 -6.2238 -2.1876 7.0568 H 0 0 0 0 0 0 -5.7601 -4.6902 6.5311 N 0 0 0 0 0 0 -2.4778 -1.4451 -2.4053 H 0 0 0 0 0 0 -3.4765 -2.8685 -2.6832 H 0 0 0 0 0 0 -4.1748 -1.2623 -2.8555 H 0 0 0 0 0 0 -3.8782 -3.9663 -0.2291 H 0 0 0 0 0 0 -1.8934 0.5080 -0.5861 H 0 0 0 0 0 0 -3.5148 4.2665 -1.8805 H 0 0 0 0 0 0 -5.7963 3.3877 -1.6473 H 0 0 0 0 0 0 -7.5559 2.5602 0.0854 H 0 0 0 0 0 0 -7.7776 2.4015 -1.6599 H 0 0 0 0 0 0 -9.7917 1.3676 -0.8949 H 0 0 0 0 0 0 -8.9861 0.7050 0.5308 H 0 0 0 0 0 0 -8.6390 -0.1930 -2.3495 H 0 0 0 0 0 0 -8.9874 -1.2178 -0.9551 H 0 0 0 0 0 0 -6.4327 -0.8968 -1.8441 H 0 0 0 0 0 0 -6.7732 -0.9726 -0.1141 H 0 0 0 0 0 0 0.2403 1.6871 0.7637 H 0 0 0 0 0 0 0.7067 3.0004 1.8125 H 0 0 0 0 0 0 -2.0815 1.7192 1.6944 H 0 0 0 0 0 0 -0.9438 1.6507 3.0140 H 0 0 0 0 0 0 -2.7464 5.2434 2.2289 H 0 0 0 0 0 0 -3.1475 3.8887 1.1997 H 0 0 0 0 0 0 -0.4547 5.3675 1.3353 H 0 0 0 0 0 0 -1.5676 5.4178 -0.0097 H 0 0 0 0 0 0 -5.8493 0.0458 2.4196 H 0 0 0 0 0 0 -4.2545 -0.1429 3.1586 H 0 0 0 0 0 0 -4.4992 1.0347 1.8892 H 0 0 0 0 0 0 -4.4965 -4.3153 2.3074 H 0 0 0 0 0 0 -4.9744 -4.7532 4.0621 H 0 0 0 0 0 0 -5.5545 -5.6382 6.2445 H 0 0 0 0 0 0 -6.0772 -4.5659 7.4825 H 0 0 0 0 0 0 -5.9031 -2.4266 6.1310 N 0 3 0 0 0 0 -5.7805 -1.6831 5.4508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 33 1 0 0 0 31 64 2 0 0 0 32 64 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03232400 > 9.72306 > 8.26023e-05 > 1 $$$$ ZINC03240845 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -10.6812 -6.2556 -0.9658 C 0 0 0 0 0 0 -10.3589 -4.7609 -0.8600 C 0 0 0 0 0 0 -11.3378 -4.0886 0.0092 N 0 0 0 0 0 0 -12.5188 -3.4925 -0.6364 C 0 0 0 0 0 0 -12.1895 -2.1578 -1.3225 C 0 0 0 0 0 0 -10.9618 -3.7527 1.6699 S 0 0 0 0 0 0 -9.9554 -4.7348 2.0987 O 0 0 0 0 0 0 -12.2353 -3.6136 2.3918 O 0 0 0 0 0 0 -10.1729 -2.1465 1.5923 C 0 0 0 0 0 0 -10.8464 -1.0065 2.0731 C 0 0 0 0 0 0 -10.2234 0.2548 1.9945 C 0 0 0 0 0 0 -8.9327 0.3687 1.4383 C 0 0 0 0 0 0 -8.2530 -0.7763 0.9621 C 0 0 0 0 0 0 -8.8817 -2.0369 1.0449 C 0 0 0 0 0 0 -6.9166 -0.6813 0.3764 C 0 0 0 0 0 0 -6.5414 -1.3910 -0.6972 N 0 0 0 0 0 0 -5.2194 -1.0528 -0.9632 N 0 0 0 0 0 0 -4.8737 -0.1661 -0.0286 C 0 0 0 0 0 0 -5.8920 0.0789 0.8062 N 0 0 0 0 0 0 -5.8555 0.9358 1.9322 N 0 0 0 0 0 0 -3.2963 0.6025 0.1457 S 0 0 0 0 0 0 -2.5061 -0.0371 -1.3734 C 0 0 0 0 0 0 -1.0781 0.4546 -1.6129 C 0 0 0 0 0 0 -0.5597 0.2562 -2.7081 O 0 0 0 0 0 0 -0.4802 1.0859 -0.5869 N 0 0 0 0 0 0 0.8205 1.6533 -0.4899 C 0 0 0 0 0 0 1.8680 1.3883 -1.4034 C 0 0 0 0 0 0 3.1303 1.9831 -1.2226 C 0 0 0 0 0 0 3.3643 2.8404 -0.1311 C 0 0 0 0 0 0 2.3300 3.1090 0.7979 C 0 0 0 0 0 0 1.0701 2.5073 0.6059 C 0 0 0 0 0 0 2.4669 3.9295 1.8966 O 0 0 0 0 0 0 3.7233 4.5559 2.1117 C 0 0 0 0 0 0 -10.6611 -6.7290 0.0168 H 0 0 0 0 0 0 -11.6684 -6.4218 -1.3970 H 0 0 0 0 0 0 -9.9522 -6.7673 -1.5942 H 0 0 0 0 0 0 -10.3490 -4.3057 -1.8501 H 0 0 0 0 0 0 -9.3559 -4.6363 -0.4523 H 0 0 0 0 0 0 -12.9228 -4.1972 -1.3640 H 0 0 0 0 0 0 -13.3035 -3.3461 0.1072 H 0 0 0 0 0 0 -13.0781 -1.7477 -1.8029 H 0 0 0 0 0 0 -11.8366 -1.4146 -0.6091 H 0 0 0 0 0 0 -11.4272 -2.2710 -2.0928 H 0 0 0 0 0 0 -11.8369 -1.1066 2.4940 H 0 0 0 0 0 0 -10.7370 1.1339 2.3573 H 0 0 0 0 0 0 -8.4678 1.3422 1.3717 H 0 0 0 0 0 0 -8.3778 -2.9243 0.6916 H 0 0 0 0 0 0 -5.7491 0.3478 2.7469 H 0 0 0 0 0 0 -5.0102 1.4852 1.8495 H 0 0 0 0 0 0 -3.1117 0.2442 -2.2360 H 0 0 0 0 0 0 -2.4877 -1.1270 -1.3400 H 0 0 0 0 0 0 -1.0801 1.2086 0.2155 H 0 0 0 0 0 0 1.7327 0.7285 -2.2472 H 0 0 0 0 0 0 3.9235 1.7773 -1.9263 H 0 0 0 0 0 0 4.3464 3.2759 -0.0288 H 0 0 0 0 0 0 0.2875 2.7185 1.3194 H 0 0 0 0 0 0 4.5149 3.8205 2.2614 H 0 0 0 0 0 0 3.9897 5.2109 1.2810 H 0 0 0 0 0 0 3.6700 5.1697 3.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03240845 > 6.74022 > 0.000102696 > 1 $$$$ ZINC03270022 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.6307 2.5962 -0.8461 C 0 0 0 0 0 0 0.8376 1.6474 0.1731 C 0 0 0 0 0 0 -0.2421 0.8807 0.6524 C 0 0 0 0 0 0 -1.5362 1.0614 0.1172 C 0 0 0 0 0 0 -1.7362 2.0093 -0.9088 C 0 0 0 0 0 0 -0.6564 2.7762 -1.3876 C 0 0 0 0 0 0 -2.7036 0.2357 0.6354 C 0 0 0 0 0 0 -2.9382 0.4642 2.0565 N 0 0 0 0 0 0 -3.5405 1.5064 2.6803 C 0 0 0 0 0 0 -3.5441 1.3744 4.0121 N 0 0 0 0 0 0 -2.9252 0.1806 4.2831 N 0 0 0 0 0 0 -2.5812 -0.3171 3.0966 C 0 0 0 0 0 0 -1.7387 -1.8555 2.8866 S 0 0 0 0 0 0 -1.2406 -2.1539 4.6194 C 0 0 0 0 0 0 -0.3764 -3.3970 4.8291 C 0 0 0 0 0 0 0.1017 -3.6318 5.9352 O 0 0 0 0 0 0 -0.1754 -4.2003 3.7765 N 0 0 0 0 0 0 0.6360 -5.4121 3.7913 C 0 0 0 0 0 0 -0.1022 -6.5874 4.4541 C 0 0 0 0 0 0 0.7281 -7.8567 4.4433 C 0 0 0 0 0 0 0.5355 -8.8240 3.4327 C 0 0 0 0 0 0 1.3143 -9.9986 3.4238 C 0 0 0 0 0 0 2.2855 -10.1994 4.4226 C 0 0 0 0 0 0 2.4819 -9.2413 5.4358 C 0 0 0 0 0 0 1.7016 -8.0676 5.4442 C 0 0 0 0 0 0 3.2538 -11.7051 4.4052 S 0 0 0 0 0 0 3.8950 -11.8602 3.0935 O 0 0 0 0 0 0 4.0279 -11.7875 5.6505 O 0 0 0 0 0 0 2.0657 -12.9150 4.5113 N 0 0 0 0 0 0 -4.1365 2.6876 2.0519 C 0 0 0 0 0 0 -4.5592 3.8782 2.5786 C 0 0 0 0 0 0 -5.0549 4.6556 1.4951 C 0 0 0 0 0 0 -4.9030 3.8818 0.3808 C 0 0 0 0 0 0 -4.3492 2.6809 0.7039 O 0 0 0 0 0 0 1.4591 3.1851 -1.2128 H 0 0 0 0 0 0 1.8254 1.5081 0.5883 H 0 0 0 0 0 0 -0.0681 0.1557 1.4339 H 0 0 0 0 0 0 -2.7193 2.1577 -1.3317 H 0 0 0 0 0 0 -0.8153 3.5039 -2.1702 H 0 0 0 0 0 0 -3.6170 0.4468 0.0806 H 0 0 0 0 0 0 -2.4948 -0.8184 0.4565 H 0 0 0 0 0 0 -0.6859 -1.2896 4.9869 H 0 0 0 0 0 0 -2.1313 -2.2493 5.2413 H 0 0 0 0 0 0 -0.6008 -3.9141 2.9058 H 0 0 0 0 0 0 0.8948 -5.6671 2.7633 H 0 0 0 0 0 0 1.5773 -5.2170 4.3092 H 0 0 0 0 0 0 -0.3504 -6.3430 5.4884 H 0 0 0 0 0 0 -1.0510 -6.7712 3.9485 H 0 0 0 0 0 0 -0.2063 -8.6710 2.6619 H 0 0 0 0 0 0 1.1801 -10.7494 2.6582 H 0 0 0 0 0 0 3.2295 -9.4094 6.1977 H 0 0 0 0 0 0 1.8539 -7.3290 6.2193 H 0 0 0 0 0 0 1.7098 -12.9339 5.4641 H 0 0 0 0 0 0 2.5016 -13.8035 4.2753 H 0 0 0 0 0 0 -4.5102 4.1470 3.6242 H 0 0 0 0 0 0 -5.4693 5.6531 1.5279 H 0 0 0 0 0 0 -5.1255 4.0237 -0.6674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 M END > ZINC03270022 > -30.7167 > 0.000140146 > 1 $$$$ ZINC03270076 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5409 5.1809 2.5097 C 0 0 0 0 0 0 2.2221 5.8871 1.1827 C 0 0 0 0 0 0 2.9962 5.3515 0.0695 N 0 0 0 0 0 0 4.1225 5.8301 -0.5126 C 0 0 0 0 0 0 4.5166 5.0862 -1.5523 N 0 0 0 0 0 0 3.6191 4.0520 -1.6498 N 0 0 0 0 0 0 2.7367 4.2557 -0.6737 C 0 0 0 0 0 0 1.3442 3.2163 -0.3586 S 0 0 0 0 0 0 1.5907 1.9857 -1.6874 C 0 0 0 0 0 0 0.5391 0.8773 -1.7331 C 0 0 0 0 0 0 0.6378 -0.0289 -2.5556 O 0 0 0 0 0 0 -0.4690 0.9394 -0.8537 N 0 0 0 0 0 0 -1.5677 -0.0159 -0.7699 C 0 0 0 0 0 0 -1.1392 -1.3219 -0.0797 C 0 0 0 0 0 0 -2.2887 -2.3045 0.0383 C 0 0 0 0 0 0 -3.0311 -2.3903 1.2365 C 0 0 0 0 0 0 -4.1021 -3.3007 1.3383 C 0 0 0 0 0 0 -4.4294 -4.1185 0.2405 C 0 0 0 0 0 0 -3.6925 -4.0414 -0.9571 C 0 0 0 0 0 0 -2.6209 -3.1314 -1.0571 C 0 0 0 0 0 0 -5.7826 -5.2806 0.3941 S 0 0 0 0 0 0 -6.9886 -4.5723 0.8405 O 0 0 0 0 0 0 -5.7992 -6.1511 -0.7887 O 0 0 0 0 0 0 -5.2874 -6.2612 1.6902 N 0 0 0 0 0 0 4.8382 7.0458 -0.1215 C 0 0 0 0 0 0 5.0500 7.5856 1.1236 C 0 0 0 0 0 0 5.7974 8.8005 1.0904 C 0 0 0 0 0 0 6.1488 9.1732 -0.1803 C 0 0 0 0 0 0 5.5708 8.0325 -1.3649 S 0 0 0 0 0 0 2.2805 4.1228 2.4672 H 0 0 0 0 0 0 3.5993 5.2487 2.7607 H 0 0 0 0 0 0 1.9757 5.6241 3.3300 H 0 0 0 0 0 0 2.4004 6.9589 1.2625 H 0 0 0 0 0 0 1.1617 5.7836 0.9502 H 0 0 0 0 0 0 2.5699 1.5201 -1.5698 H 0 0 0 0 0 0 1.5923 2.4927 -2.6530 H 0 0 0 0 0 0 -0.4630 1.7275 -0.2212 H 0 0 0 0 0 0 -2.3859 0.4464 -0.2172 H 0 0 0 0 0 0 -1.9486 -0.2253 -1.7717 H 0 0 0 0 0 0 -0.3313 -1.7974 -0.6385 H 0 0 0 0 0 0 -0.7397 -1.1111 0.9131 H 0 0 0 0 0 0 -2.7851 -1.7609 2.0797 H 0 0 0 0 0 0 -4.6806 -3.3798 2.2476 H 0 0 0 0 0 0 -3.9533 -4.6766 -1.7914 H 0 0 0 0 0 0 -2.0562 -3.0682 -1.9773 H 0 0 0 0 0 0 -4.5476 -6.8780 1.3628 H 0 0 0 0 0 0 -6.0921 -6.8016 1.9992 H 0 0 0 0 0 0 4.7067 7.1553 2.0514 H 0 0 0 0 0 0 6.0501 9.3479 1.9876 H 0 0 0 0 0 0 6.7143 10.0381 -0.4981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC03270076 > -25.6857 > 0.000168657 > 1 $$$$ ZINC03271184 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -10.7155 -6.2316 -1.0411 C 0 0 0 0 0 0 -10.3738 -4.7432 -0.9107 C 0 0 0 0 0 0 -11.3631 -4.0658 -0.0572 N 0 0 0 0 0 0 -12.5232 -3.4511 -0.7231 C 0 0 0 0 0 0 -12.1645 -2.1134 -1.3883 C 0 0 0 0 0 0 -11.0198 -3.7481 1.6142 S 0 0 0 0 0 0 -10.0325 -4.7437 2.0559 O 0 0 0 0 0 0 -12.3072 -3.6025 2.3097 O 0 0 0 0 0 0 -10.2138 -2.1492 1.5680 C 0 0 0 0 0 0 -10.8827 -1.0085 2.0538 C 0 0 0 0 0 0 -10.2461 0.2474 2.0002 C 0 0 0 0 0 0 -8.9467 0.3552 1.4635 C 0 0 0 0 0 0 -8.2720 -0.7904 0.9818 C 0 0 0 0 0 0 -8.9142 -2.0456 1.0397 C 0 0 0 0 0 0 -6.9270 -0.7011 0.4157 C 0 0 0 0 0 0 -6.5453 -1.3966 -0.6648 N 0 0 0 0 0 0 -5.2161 -1.0690 -0.9071 N 0 0 0 0 0 0 -4.8727 -0.2031 0.0477 C 0 0 0 0 0 0 -5.9001 0.0401 0.8720 N 0 0 0 0 0 0 -5.8695 0.8765 2.0135 N 0 0 0 0 0 0 -3.2905 0.5478 0.2549 S 0 0 0 0 0 0 -2.4184 -0.2506 -1.1396 C 0 0 0 0 0 0 -0.9541 0.1576 -1.3068 C 0 0 0 0 0 0 -0.2657 -0.4381 -2.1307 O 0 0 0 0 0 0 -0.5144 1.1558 -0.5202 N 0 0 0 0 0 0 0.7700 1.7589 -0.4322 C 0 0 0 0 0 0 1.7883 1.5956 -1.4024 C 0 0 0 0 0 0 3.0297 2.2408 -1.2439 C 0 0 0 0 0 0 3.2662 3.0583 -0.1235 C 0 0 0 0 0 0 2.2563 3.2368 0.8424 C 0 0 0 0 0 0 1.0141 2.5885 0.6839 C 0 0 0 0 0 0 2.5073 4.1160 2.0504 C 0 0 0 0 0 0 -9.9790 -6.7472 -1.6576 H 0 0 0 0 0 0 -10.7260 -6.7159 -0.0637 H 0 0 0 0 0 0 -11.6943 -6.3785 -1.4977 H 0 0 0 0 0 0 -10.3336 -4.2770 -1.8949 H 0 0 0 0 0 0 -9.3791 -4.6385 -0.4780 H 0 0 0 0 0 0 -12.9181 -4.1443 -1.4665 H 0 0 0 0 0 0 -13.3227 -3.3035 0.0043 H 0 0 0 0 0 0 -11.3856 -2.2273 -2.1418 H 0 0 0 0 0 0 -13.0374 -1.6896 -1.8852 H 0 0 0 0 0 0 -11.8208 -1.3808 -0.6596 H 0 0 0 0 0 0 -11.8799 -1.1040 2.4596 H 0 0 0 0 0 0 -10.7561 1.1269 2.3671 H 0 0 0 0 0 0 -8.4711 1.3247 1.4158 H 0 0 0 0 0 0 -8.4141 -2.9333 0.6817 H 0 0 0 0 0 0 -5.8223 0.2711 2.8211 H 0 0 0 0 0 0 -4.9973 1.3871 1.9732 H 0 0 0 0 0 0 -2.9404 -0.0216 -2.0694 H 0 0 0 0 0 0 -2.4567 -1.3333 -1.0125 H 0 0 0 0 0 0 -1.2076 1.4895 0.1326 H 0 0 0 0 0 0 1.6425 0.9853 -2.2807 H 0 0 0 0 0 0 3.8015 2.1068 -1.9877 H 0 0 0 0 0 0 4.2239 3.5466 -0.0119 H 0 0 0 0 0 0 0.2475 2.7286 1.4320 H 0 0 0 0 0 0 2.8781 3.5157 2.8815 H 0 0 0 0 0 0 3.2467 4.8856 1.8265 H 0 0 0 0 0 0 1.5906 4.6142 2.3669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03271184 > 3.22577 > 0.000141469 > 1 $$$$ ZINC03271207 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.2102 -1.2973 -7.7135 C 0 0 0 0 0 0 5.8179 -0.6848 -7.5255 C 0 0 0 0 0 0 4.9147 -1.1329 -8.5977 N 0 0 0 0 0 0 4.8144 -0.2845 -9.7964 C 0 0 0 0 0 0 3.9347 0.9520 -9.5561 C 0 0 0 0 0 0 3.7997 -2.4353 -8.3283 S 0 0 0 0 0 0 4.3570 -3.2754 -7.2584 O 0 0 0 0 0 0 3.4647 -3.0085 -9.6403 O 0 0 0 0 0 0 2.3500 -1.6040 -7.6834 C 0 0 0 0 0 0 1.1892 -1.4963 -8.4742 C 0 0 0 0 0 0 0.0586 -0.8282 -7.9638 C 0 0 0 0 0 0 0.0945 -0.2739 -6.6677 C 0 0 0 0 0 0 1.2570 -0.3875 -5.8707 C 0 0 0 0 0 0 2.3856 -1.0592 -6.3870 C 0 0 0 0 0 0 1.3187 0.1846 -4.5267 C 0 0 0 0 0 0 2.4071 0.8048 -4.0497 N 0 0 0 0 0 0 2.1068 1.2078 -2.7535 N 0 0 0 0 0 0 0.8587 0.7976 -2.5226 C 0 0 0 0 0 0 0.3515 0.1677 -3.5904 N 0 0 0 0 0 0 -0.9299 -0.4279 -3.6727 N 0 0 0 0 0 0 -0.0518 1.0176 -1.0283 S 0 0 0 0 0 0 1.2335 1.8638 -0.0411 C 0 0 0 0 0 0 0.8149 2.2386 1.3812 C 0 0 0 0 0 0 1.6667 2.6692 2.1535 O 0 0 0 0 0 0 -0.4812 2.0615 1.6933 N 0 0 0 0 0 0 -1.1748 2.3096 2.9093 C 0 0 0 0 0 0 -2.4658 1.7525 3.0375 C 0 0 0 0 0 0 -3.2247 1.9627 4.2052 C 0 0 0 0 0 0 -2.7012 2.7391 5.2556 C 0 0 0 0 0 0 -1.4193 3.3069 5.1342 C 0 0 0 0 0 0 -0.6589 3.0976 3.9672 C 0 0 0 0 0 0 7.1616 -2.3871 -7.6988 H 0 0 0 0 0 0 7.6551 -0.9952 -8.6616 H 0 0 0 0 0 0 7.8834 -0.9857 -6.9148 H 0 0 0 0 0 0 5.8828 0.4029 -7.5087 H 0 0 0 0 0 0 5.4196 -0.9859 -6.5568 H 0 0 0 0 0 0 5.8150 0.0224 -10.1027 H 0 0 0 0 0 0 4.4143 -0.8720 -10.6241 H 0 0 0 0 0 0 4.3202 1.5781 -8.7519 H 0 0 0 0 0 0 3.8908 1.5680 -10.4546 H 0 0 0 0 0 0 2.9119 0.6756 -9.3042 H 0 0 0 0 0 0 1.1757 -1.9225 -9.4674 H 0 0 0 0 0 0 -0.8333 -0.7382 -8.5675 H 0 0 0 0 0 0 -0.7737 0.2470 -6.2892 H 0 0 0 0 0 0 3.2813 -1.1612 -5.7925 H 0 0 0 0 0 0 -0.7966 -1.4262 -3.5916 H 0 0 0 0 0 0 -1.4402 -0.1283 -2.8525 H 0 0 0 0 0 0 2.1149 1.2243 0.0215 H 0 0 0 0 0 0 1.5393 2.7764 -0.5541 H 0 0 0 0 0 0 -1.0216 1.6468 0.9488 H 0 0 0 0 0 0 -2.8856 1.1531 2.2430 H 0 0 0 0 0 0 -4.2095 1.5279 4.2954 H 0 0 0 0 0 0 -3.2819 2.9012 6.1524 H 0 0 0 0 0 0 -1.0153 3.9072 5.9364 H 0 0 0 0 0 0 0.3153 3.5588 3.9076 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 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03271207 > 3.66367 > 0.000110339 > 1 $$$$ ZINC03274648 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.0377 -4.2676 13.2547 C 0 0 0 0 0 0 1.0800 -4.7250 12.1430 C 0 0 0 0 0 0 0.4710 -6.0436 12.4211 N 0 0 0 0 0 0 1.3749 -7.1616 12.7636 C 0 0 0 0 0 0 2.4204 -7.4370 11.6695 C 0 0 0 0 0 0 -1.0883 -6.4044 11.7403 S 0 0 0 0 0 0 -1.8667 -5.1576 11.7228 O 0 0 0 0 0 0 -1.6049 -7.6012 12.4208 O 0 0 0 0 0 0 -0.6978 -6.8360 10.0475 C 0 0 0 0 0 0 -0.7705 -8.1773 9.6239 C 0 0 0 0 0 0 -0.4434 -8.5045 8.2929 C 0 0 0 0 0 0 -0.0456 -7.4912 7.3964 C 0 0 0 0 0 0 0.0231 -6.1440 7.8209 C 0 0 0 0 0 0 -0.3102 -5.8219 9.1534 C 0 0 0 0 0 0 0.4447 -5.0790 6.9128 C 0 0 0 0 0 0 1.2476 -4.0755 7.2938 N 0 0 0 0 0 0 1.4273 -3.2591 6.1828 N 0 0 0 0 0 0 0.7138 -3.8136 5.2014 C 0 0 0 0 0 0 0.1018 -4.9291 5.6199 N 0 0 0 0 0 0 -0.7638 -5.7414 4.8490 N 0 0 0 0 0 0 0.5525 -3.2037 3.5548 S 0 0 0 0 0 0 1.5173 -1.6620 3.7339 C 0 0 0 0 0 0 1.5967 -0.8059 2.4703 C 0 0 0 0 0 0 2.0964 0.3130 2.5284 O 0 0 0 0 0 0 1.1306 -1.3418 1.3334 N 0 0 0 0 0 0 0.9458 -0.6615 0.0541 C 0 0 0 0 0 0 0.2065 0.6682 0.1262 C 0 0 0 0 0 0 -1.0413 0.7526 0.7815 C 0 0 0 0 0 0 -1.7320 1.9788 0.8381 C 0 0 0 0 0 0 -1.1795 3.1264 0.2378 C 0 0 0 0 0 0 0.0640 3.0472 -0.4181 C 0 0 0 0 0 0 0.7549 1.8209 -0.4751 C 0 0 0 0 0 0 2.9281 -4.8923 13.3165 H 0 0 0 0 0 0 2.3740 -3.2468 13.0715 H 0 0 0 0 0 0 1.5438 -4.2803 14.2269 H 0 0 0 0 0 0 1.5912 -4.7480 11.1802 H 0 0 0 0 0 0 0.2896 -3.9794 12.0493 H 0 0 0 0 0 0 1.8677 -6.9519 13.7129 H 0 0 0 0 0 0 0.7872 -8.0631 12.9406 H 0 0 0 0 0 0 1.9533 -7.6590 10.7108 H 0 0 0 0 0 0 3.0958 -6.5939 11.5270 H 0 0 0 0 0 0 3.0336 -8.2972 11.9387 H 0 0 0 0 0 0 -1.0726 -8.9446 10.3226 H 0 0 0 0 0 0 -0.4936 -9.5322 7.9620 H 0 0 0 0 0 0 0.2160 -7.7535 6.3809 H 0 0 0 0 0 0 -0.2678 -4.7991 9.5000 H 0 0 0 0 0 0 -1.7064 -5.5334 5.1476 H 0 0 0 0 0 0 -0.6788 -5.4250 3.8921 H 0 0 0 0 0 0 2.5342 -1.9048 4.0440 H 0 0 0 0 0 0 1.0791 -1.0550 4.5271 H 0 0 0 0 0 0 0.7648 -2.2787 1.4154 H 0 0 0 0 0 0 0.3996 -1.3226 -0.6190 H 0 0 0 0 0 0 1.9293 -0.5085 -0.3925 H 0 0 0 0 0 0 -1.4686 -0.1231 1.2473 H 0 0 0 0 0 0 -2.6837 2.0403 1.3456 H 0 0 0 0 0 0 -1.7065 4.0684 0.2849 H 0 0 0 0 0 0 0.4917 3.9288 -0.8729 H 0 0 0 0 0 0 1.7123 1.7731 -0.9729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03274648 > -12.235 > 8.67025e-05 > 1 $$$$ ZINC03279124 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -5.3056 3.7939 3.5580 C 0 0 0 0 0 0 -4.7425 2.7271 2.6418 C 0 0 0 0 0 0 -5.5640 2.1324 1.6614 C 0 0 0 0 0 0 -5.0362 1.1453 0.8068 C 0 0 0 0 0 0 -3.6853 0.7632 0.9189 C 0 0 0 0 0 0 -2.8685 1.3385 1.9120 C 0 0 0 0 0 0 -3.3960 2.3249 2.7693 C 0 0 0 0 0 0 -3.0203 -0.4748 -0.2071 S 0 0 0 0 0 0 -4.0245 -0.7452 -1.2496 O 0 0 0 0 0 0 -2.4715 -1.5686 0.6053 O 0 0 0 0 0 0 -1.6736 0.2894 -0.9910 N 0 0 2 0 0 0 -0.4383 0.5599 -0.2441 C 0 0 0 0 0 0 -1.8998 1.1194 -2.1866 C 0 0 0 0 0 0 -2.8494 2.2963 -1.9773 C 0 0 0 0 0 0 -2.4838 3.3364 -1.4339 O 0 0 0 0 0 0 -4.0849 2.0198 -2.3906 O 0 0 0 0 0 0 -5.1402 2.9545 -2.2064 C 0 0 0 0 0 0 -6.4836 2.2323 -2.3586 C 0 0 0 0 0 0 -7.5317 2.8724 -2.3351 O 0 0 0 0 0 0 -6.4602 0.8968 -2.4872 N 0 0 0 0 0 0 -7.6332 0.0437 -2.6256 C 0 0 0 0 0 0 -8.2636 -0.2710 -1.2598 C 0 0 0 0 0 0 -9.4773 -1.1707 -1.3886 C 0 0 0 0 0 0 -10.7457 -0.6082 -1.6498 C 0 0 0 0 0 0 -11.8747 -1.4420 -1.7767 C 0 0 0 0 0 0 -11.7298 -2.8361 -1.6459 C 0 0 0 0 0 0 -10.4689 -3.4049 -1.3817 C 0 0 0 0 0 0 -9.3405 -2.5699 -1.2552 C 0 0 0 0 0 0 -13.1755 -3.8829 -1.7875 S 0 0 0 0 0 0 -13.7884 -3.6977 -3.1086 O 0 0 0 0 0 0 -12.8428 -5.2201 -1.2792 O 0 0 0 0 0 0 -14.2458 -3.2050 -0.6549 N 0 0 0 0 0 0 -4.8254 3.7608 4.5365 H 0 0 0 0 0 0 -5.1426 4.7828 3.1287 H 0 0 0 0 0 0 -6.3773 3.6569 3.7062 H 0 0 0 0 0 0 -6.5991 2.4281 1.5614 H 0 0 0 0 0 0 -5.6636 0.6774 0.0659 H 0 0 0 0 0 0 -1.8455 1.0162 2.0215 H 0 0 0 0 0 0 -2.7638 2.7690 3.5251 H 0 0 0 0 0 0 -0.2984 -0.1771 0.5479 H 0 0 0 0 0 0 0.4273 0.5013 -0.9043 H 0 0 0 0 0 0 -0.4687 1.5554 0.2000 H 0 0 0 0 0 0 -0.9523 1.5013 -2.5668 H 0 0 0 0 0 0 -2.3012 0.4799 -2.9742 H 0 0 0 0 0 0 -5.1066 3.4098 -1.2146 H 0 0 0 0 0 0 -5.0671 3.7541 -2.9447 H 0 0 0 0 0 0 -5.5494 0.4496 -2.4672 H 0 0 0 0 0 0 -8.3650 0.5191 -3.2819 H 0 0 0 0 0 0 -7.3296 -0.8813 -3.1170 H 0 0 0 0 0 0 -7.5313 -0.7508 -0.6091 H 0 0 0 0 0 0 -8.5616 0.6522 -0.7600 H 0 0 0 0 0 0 -10.8560 0.4621 -1.7568 H 0 0 0 0 0 0 -12.8519 -1.0268 -1.9775 H 0 0 0 0 0 0 -10.3743 -4.4766 -1.2807 H 0 0 0 0 0 0 -8.3724 -3.0086 -1.0577 H 0 0 0 0 0 0 -15.1737 -3.5806 -0.8367 H 0 0 0 0 0 0 -13.9320 -3.4611 0.2782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03279124 > -58.0714 > 0.000104662 > 1 > 11_R_8_13_12 $$$$ ZINC03289557 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.6404 6.9796 -2.0474 C 0 0 0 0 0 0 3.9410 7.7720 -3.1903 C 0 0 0 0 0 0 4.0522 6.9071 -4.2434 C 0 0 0 0 0 0 3.8424 5.6239 -3.8195 O 0 0 0 0 0 0 3.5958 5.6865 -2.4840 C 0 0 0 0 0 0 4.3499 7.0932 -5.6983 C 0 0 0 0 0 0 4.1957 5.8440 -6.4194 N 0 0 0 0 0 0 4.6477 5.5938 -7.6521 C 0 0 0 0 0 0 5.1616 6.4604 -8.3541 O 0 0 0 0 0 0 4.4832 4.1576 -8.1770 C 0 0 0 0 0 0 4.3522 3.2293 -7.0970 O 0 0 0 0 0 0 5.4355 2.8429 -6.3847 C 0 0 0 0 0 0 6.5888 3.1572 -6.6760 O 0 0 0 0 0 0 5.0793 2.0307 -5.1857 C 0 0 0 0 0 0 6.1055 1.6008 -4.3154 C 0 0 0 0 0 0 5.8025 0.8586 -3.1582 C 0 0 0 0 0 0 4.4646 0.5402 -2.8448 C 0 0 0 0 0 0 3.4375 0.9450 -3.7213 C 0 0 0 0 0 0 3.7401 1.6878 -4.8798 C 0 0 0 0 0 0 4.1478 -0.1442 -1.7323 N 0 0 0 0 0 0 4.8468 -0.0306 -0.1606 S 0 0 0 0 0 0 6.2140 -0.5567 -0.2793 O 0 0 0 0 0 0 3.8556 -0.6517 0.7289 O 0 0 0 0 0 0 4.8916 1.7328 0.1450 C 0 0 0 0 0 0 3.7554 2.3744 0.6746 C 0 0 0 0 0 0 3.7800 3.7664 0.8920 C 0 0 0 0 0 0 4.9327 4.5122 0.5740 C 0 0 0 0 0 0 6.0666 3.8612 0.0174 C 0 0 0 0 0 0 6.0479 2.4678 -0.1759 C 0 0 0 0 0 0 7.1925 4.5662 -0.3390 O 0 0 0 0 0 0 6.9902 5.9688 -0.4684 C 0 0 0 0 0 0 6.2079 6.4851 0.7496 C 0 0 0 0 0 0 4.9242 5.8699 0.7941 O 0 0 0 0 0 0 3.4824 7.3094 -1.0302 H 0 0 0 0 0 0 4.0601 8.8449 -3.2376 H 0 0 0 0 0 0 3.4150 4.7367 -2.0009 H 0 0 0 0 0 0 5.3681 7.4674 -5.8196 H 0 0 0 0 0 0 3.6815 7.8410 -6.1268 H 0 0 0 0 0 0 3.7959 5.0797 -5.8949 H 0 0 0 0 0 0 5.3169 3.8973 -8.8322 H 0 0 0 0 0 0 3.5801 4.1142 -8.7855 H 0 0 0 0 0 0 7.1375 1.8417 -4.5308 H 0 0 0 0 0 0 6.6123 0.5330 -2.5214 H 0 0 0 0 0 0 2.4064 0.7029 -3.5083 H 0 0 0 0 0 0 2.9290 1.9921 -5.5252 H 0 0 0 0 0 0 3.2319 -0.5603 -1.7074 H 0 0 0 0 0 0 2.8766 1.7939 0.9157 H 0 0 0 0 0 0 2.9164 4.2651 1.3071 H 0 0 0 0 0 0 6.9094 1.9628 -0.5868 H 0 0 0 0 0 0 7.9606 6.4609 -0.5337 H 0 0 0 0 0 0 6.4572 6.1832 -1.3957 H 0 0 0 0 0 0 6.7495 6.2777 1.6736 H 0 0 0 0 0 0 6.0785 7.5656 0.6864 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03289557 > -42.5149 > 0.000103319 > 1 $$$$ ZINC03291266 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 13.9740 -2.1710 1.4890 C 0 0 0 0 0 0 15.1031 -2.5134 2.2598 C 0 0 0 0 0 0 16.2248 -3.0923 1.6379 C 0 0 0 0 0 0 16.2162 -3.3530 0.2553 C 0 0 0 0 0 0 15.0860 -3.0080 -0.5121 C 0 0 0 0 0 0 13.9575 -2.4112 0.0936 C 0 0 0 0 0 0 12.8006 -2.0746 -0.7541 C 0 0 0 0 0 0 11.6268 -1.5582 -0.3392 C 0 0 0 0 0 0 10.5480 -1.2619 -1.2930 C 0 0 0 0 0 0 10.6249 -1.4417 -2.5080 O 0 0 0 0 0 0 9.4706 -0.7690 -0.6693 O 0 0 0 0 0 0 8.3221 -0.4145 -1.4399 C 0 0 0 0 0 0 7.2069 0.1021 -0.5262 C 0 0 0 0 0 0 6.1616 0.5154 -1.0188 O 0 0 0 0 0 0 7.4432 0.0929 0.7948 N 0 0 0 0 0 0 6.5019 0.3825 1.8749 C 0 0 0 0 0 0 5.1126 -0.2209 1.7194 C 0 0 0 0 0 0 4.9648 -1.6172 1.5022 C 0 0 0 0 0 0 3.6829 -2.1967 1.3628 C 0 0 0 0 0 0 2.5689 -1.3476 1.4489 C 0 0 0 0 0 0 2.7069 0.0081 1.6626 C 0 0 0 0 0 0 3.9678 0.6085 1.8044 C 0 0 0 0 0 0 1.4812 0.5888 1.7050 O 0 0 0 0 0 0 0.5582 -0.4486 1.4935 C 0 0 0 0 0 0 1.2525 -1.6612 1.3493 O 0 0 0 0 0 0 17.6627 -3.5241 2.6177 S 0 0 0 0 0 0 17.2350 -3.6969 4.0136 O 0 0 0 0 0 0 18.3949 -4.5903 1.9193 O 0 0 0 0 0 0 18.6517 -2.1062 2.5608 N 0 0 0 0 0 0 19.3861 -1.7865 1.3243 C 0 0 0 0 0 0 18.6736 -0.6764 0.5290 C 0 0 0 0 0 0 18.4421 0.4538 1.3606 O 0 0 0 0 0 0 17.6042 0.1437 2.4668 C 0 0 0 0 0 0 18.2687 -0.9254 3.3538 C 0 0 0 0 0 0 13.1291 -1.7250 1.9901 H 0 0 0 0 0 0 15.1173 -2.3363 3.3255 H 0 0 0 0 0 0 17.0764 -3.8156 -0.2067 H 0 0 0 0 0 0 15.0899 -3.2103 -1.5740 H 0 0 0 0 0 0 12.9273 -2.2664 -1.8119 H 0 0 0 0 0 0 11.4388 -1.3463 0.7008 H 0 0 0 0 0 0 7.9477 -1.2782 -1.9927 H 0 0 0 0 0 0 8.5719 0.3625 -2.1648 H 0 0 0 0 0 0 8.3577 -0.2426 1.0556 H 0 0 0 0 0 0 6.4188 1.4665 1.9663 H 0 0 0 0 0 0 6.9267 0.0263 2.8136 H 0 0 0 0 0 0 5.8393 -2.2471 1.4355 H 0 0 0 0 0 0 3.5594 -3.2556 1.1923 H 0 0 0 0 0 0 4.0496 1.6733 1.9630 H 0 0 0 0 0 0 -0.0150 -0.2470 0.5878 H 0 0 0 0 0 0 -0.1212 -0.5140 2.3440 H 0 0 0 0 0 0 20.3878 -1.4518 1.5957 H 0 0 0 0 0 0 19.5164 -2.6799 0.7127 H 0 0 0 0 0 0 17.7304 -1.0285 0.1117 H 0 0 0 0 0 0 19.2915 -0.3699 -0.3153 H 0 0 0 0 0 0 16.6275 -0.1846 2.1117 H 0 0 0 0 0 0 17.4356 1.0528 3.0446 H 0 0 0 0 0 0 17.6119 -1.2111 4.1760 H 0 0 0 0 0 0 19.1682 -0.5103 3.8095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 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 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03291266 > -17.589 > 7.95595e-05 > 1 $$$$ ZINC03292185 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.4258 5.8444 -8.1709 C 0 0 0 0 0 0 1.4016 6.8612 -7.6156 C 0 0 0 0 0 0 0.9272 7.9738 -6.8912 C 0 0 0 0 0 0 1.8325 8.9211 -6.3746 C 0 0 0 0 0 0 3.2190 8.7604 -6.5759 C 0 0 0 0 0 0 3.6920 7.6465 -7.3034 C 0 0 0 0 0 0 2.7870 6.6996 -7.8200 C 0 0 0 0 0 0 4.1981 9.7702 -6.0057 C 0 0 0 0 0 0 5.2199 9.1031 -5.2199 N 0 0 0 0 0 0 6.3689 9.6505 -4.8104 C 0 0 0 0 0 0 6.6586 10.8225 -5.0339 O 0 0 0 0 0 0 7.3332 8.7461 -4.0376 C 0 0 0 0 0 0 6.9058 7.3912 -4.1508 O 0 0 0 0 0 0 7.6043 6.4167 -3.5531 C 0 0 0 0 0 0 8.6160 6.6187 -2.8821 O 0 0 0 0 0 0 7.0169 5.0644 -3.7843 C 0 0 0 0 0 0 7.6395 3.9335 -3.2107 C 0 0 0 0 0 0 7.1085 2.6438 -3.4056 C 0 0 0 0 0 0 5.9378 2.4619 -4.1720 C 0 0 0 0 0 0 5.3209 3.5841 -4.7608 C 0 0 0 0 0 0 5.8521 4.8744 -4.5675 C 0 0 0 0 0 0 5.3983 1.2455 -4.3639 N 0 0 0 0 0 0 5.4246 -0.1358 -3.3336 S 0 0 0 0 0 0 6.8180 -0.6035 -3.3134 O 0 0 0 0 0 0 4.3330 -0.9848 -3.8304 O 0 0 0 0 0 0 4.9732 0.5273 -1.7339 C 0 0 0 0 0 0 3.6294 0.8620 -1.4802 C 0 0 0 0 0 0 3.2718 1.4049 -0.2301 C 0 0 0 0 0 0 4.2541 1.6107 0.7591 C 0 0 0 0 0 0 5.6117 1.2887 0.4884 C 0 0 0 0 0 0 5.9637 0.7324 -0.7553 C 0 0 0 0 0 0 6.5980 1.5036 1.4234 O 0 0 0 0 0 0 6.2241 2.3757 2.4843 C 0 0 0 0 0 0 4.8359 1.9782 3.0100 C 0 0 0 0 0 0 3.8726 2.1328 1.9732 O 0 0 0 0 0 0 0.8307 5.3583 -9.0591 H 0 0 0 0 0 0 0.2151 5.0779 -7.4249 H 0 0 0 0 0 0 -0.5146 6.3209 -8.4495 H 0 0 0 0 0 0 -0.1331 8.1062 -6.7293 H 0 0 0 0 0 0 1.4555 9.7688 -5.8207 H 0 0 0 0 0 0 4.7515 7.5186 -7.4739 H 0 0 0 0 0 0 3.1606 5.8529 -8.3779 H 0 0 0 0 0 0 3.6819 10.5004 -5.3805 H 0 0 0 0 0 0 4.6561 10.3217 -6.8292 H 0 0 0 0 0 0 5.0671 8.1339 -4.9868 H 0 0 0 0 0 0 7.3527 9.0597 -2.9925 H 0 0 0 0 0 0 8.3389 8.8673 -4.4443 H 0 0 0 0 0 0 8.5366 4.0493 -2.6181 H 0 0 0 0 0 0 7.6211 1.7995 -2.9682 H 0 0 0 0 0 0 4.4286 3.4700 -5.3593 H 0 0 0 0 0 0 5.3490 5.7106 -5.0302 H 0 0 0 0 0 0 4.6990 1.1702 -5.0834 H 0 0 0 0 0 0 2.8843 0.6965 -2.2447 H 0 0 0 0 0 0 2.2422 1.6581 -0.0238 H 0 0 0 0 0 0 6.9909 0.4748 -0.9665 H 0 0 0 0 0 0 6.9668 2.3036 3.2790 H 0 0 0 0 0 0 6.2252 3.4086 2.1331 H 0 0 0 0 0 0 4.8363 0.9467 3.3652 H 0 0 0 0 0 0 4.5530 2.6100 3.8521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 35 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03292185 > -32.4975 > 0.000119422 > 1 $$$$ ZINC03293582 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.0509 -4.2386 8.7183 C 0 0 0 0 0 0 -3.7562 -3.1418 7.6889 C 0 0 0 0 0 0 -2.8028 -2.1677 8.2415 N 0 0 0 0 0 0 -3.3536 -0.9369 8.8343 C 0 0 0 0 0 0 -3.8676 0.0453 7.7695 C 0 0 0 0 0 0 -1.1040 -2.3271 7.9226 S 0 0 0 0 0 0 -0.8354 -3.7560 7.7021 O 0 0 0 0 0 0 -0.3853 -1.5764 8.9625 O 0 0 0 0 0 0 -0.9038 -1.4740 6.3590 C 0 0 0 0 0 0 -0.4499 -0.1420 6.3383 C 0 0 0 0 0 0 -0.3031 0.5285 5.1077 C 0 0 0 0 0 0 -0.6093 -0.1336 3.8926 C 0 0 0 0 0 0 -1.0389 -1.4788 3.9266 C 0 0 0 0 0 0 -1.1906 -2.1480 5.1573 C 0 0 0 0 0 0 -0.4659 0.4737 2.6172 N 0 0 0 0 0 0 -0.4710 1.7773 2.2877 C 0 0 0 0 0 0 -0.6263 2.6922 3.0921 O 0 0 0 0 0 0 -0.2951 2.1144 0.8065 C 0 0 0 0 0 0 -0.0363 0.6727 -0.2875 S 0 0 0 0 0 0 0.1046 1.5247 -1.8259 C 0 0 0 0 0 0 -0.0045 2.8409 -2.0085 N 0 0 0 0 0 0 0.1967 3.0538 -3.3676 N 0 0 0 0 0 0 0.4060 1.8522 -3.9260 C 0 0 0 0 0 0 0.3568 0.8942 -2.9801 N 0 0 0 0 0 0 0.5792 -0.4955 -3.1340 N 0 0 0 0 0 0 0.6703 1.6680 -5.3543 C 0 0 0 0 0 0 1.4779 2.6014 -6.0401 C 0 0 0 0 0 0 1.7509 2.4388 -7.4123 C 0 0 0 0 0 0 1.2141 1.3411 -8.1146 C 0 0 0 0 0 0 0.4038 0.4076 -7.4372 C 0 0 0 0 0 0 0.1318 0.5719 -6.0648 C 0 0 0 0 0 0 1.5073 1.1656 -9.5903 C 0 0 0 0 0 0 -4.7477 -4.9740 8.3163 H 0 0 0 0 0 0 -3.1388 -4.7665 9.0001 H 0 0 0 0 0 0 -4.4898 -3.8239 9.6259 H 0 0 0 0 0 0 -4.6824 -2.6499 7.3938 H 0 0 0 0 0 0 -3.3387 -3.5873 6.7856 H 0 0 0 0 0 0 -4.1601 -1.2017 9.5188 H 0 0 0 0 0 0 -2.5893 -0.4546 9.4453 H 0 0 0 0 0 0 -4.2529 0.9492 8.2419 H 0 0 0 0 0 0 -3.0770 0.3519 7.0867 H 0 0 0 0 0 0 -4.6766 -0.3778 7.1754 H 0 0 0 0 0 0 -0.2195 0.3595 7.2671 H 0 0 0 0 0 0 0.0541 1.5479 5.1190 H 0 0 0 0 0 0 -1.2625 -2.0076 3.0114 H 0 0 0 0 0 0 -1.5194 -3.1763 5.1904 H 0 0 0 0 0 0 -0.3987 -0.1464 1.8231 H 0 0 0 0 0 0 0.5526 2.7939 0.7109 H 0 0 0 0 0 0 -1.1792 2.6615 0.4769 H 0 0 0 0 0 0 1.5220 -0.6067 -3.4801 H 0 0 0 0 0 0 0.5477 -0.8982 -2.2071 H 0 0 0 0 0 0 1.8891 3.4486 -5.5093 H 0 0 0 0 0 0 2.3716 3.1624 -7.9214 H 0 0 0 0 0 0 -0.0158 -0.4355 -7.9672 H 0 0 0 0 0 0 -0.5012 -0.1443 -5.5618 H 0 0 0 0 0 0 1.6463 2.1314 -10.0771 H 0 0 0 0 0 0 2.4156 0.5782 -9.7265 H 0 0 0 0 0 0 0.6871 0.6523 -10.0930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03293582 > 8.97065 > 6.74616e-05 > 1 $$$$ ZINC03293653 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7732 4.4926 4.2624 C 0 0 0 0 0 0 -5.3396 5.1321 5.3832 C 0 0 0 0 0 0 -4.5160 5.5069 6.4615 C 0 0 0 0 0 0 -3.1306 5.2567 6.4273 C 0 0 0 0 0 0 -2.5655 4.6166 5.3059 C 0 0 0 0 0 0 -3.3857 4.2336 4.2219 C 0 0 0 0 0 0 -2.7828 3.5382 3.0165 C 0 0 0 0 0 0 -2.9168 2.0090 3.1085 C 0 0 0 0 0 0 -2.3077 1.3461 1.9616 N 0 0 0 0 0 0 -2.8670 1.2406 0.7483 C 0 0 0 0 0 0 -3.9772 1.7003 0.4960 O 0 0 0 0 0 0 -2.0805 0.5133 -0.3509 C 0 0 0 0 0 0 -0.6425 0.2584 0.0008 C 0 0 0 0 0 0 -0.0715 -0.9228 0.4077 C 0 0 0 0 0 0 1.3259 -0.8066 0.6711 C 0 0 0 0 0 0 1.8041 0.4572 0.4515 C 0 0 0 0 0 0 0.5463 1.5394 -0.0781 S 0 0 0 0 0 0 3.4803 1.0082 0.6838 S 0 0 0 0 0 0 3.4270 2.4290 1.0556 O 0 0 0 0 0 0 4.1360 0.0080 1.5386 O 0 0 0 0 0 0 4.1890 0.8976 -0.8848 N 0 0 0 0 0 0 4.4677 -0.4099 -1.4833 C 0 0 0 0 0 0 4.0924 -0.2585 -2.9597 C 0 0 0 0 0 0 4.2839 1.2314 -3.2309 C 0 0 0 0 0 0 3.8723 1.8902 -1.9134 C 0 0 0 0 0 0 -5.2431 6.3385 7.8708 S 0 0 0 0 0 0 -6.2534 5.4689 8.4858 O 0 0 0 0 0 0 -4.1685 6.9446 8.6677 O 0 0 0 0 0 0 -6.0828 7.6316 7.1563 N 0 0 0 0 0 0 -5.4062 4.2000 3.4359 H 0 0 0 0 0 0 -6.3997 5.3363 5.4287 H 0 0 0 0 0 0 -2.5112 5.5548 7.2610 H 0 0 0 0 0 0 -1.5025 4.4221 5.2833 H 0 0 0 0 0 0 -1.7332 3.8205 2.9235 H 0 0 0 0 0 0 -3.2785 3.9070 2.1169 H 0 0 0 0 0 0 -3.9684 1.7249 3.1843 H 0 0 0 0 0 0 -2.4312 1.6469 4.0151 H 0 0 0 0 0 0 -1.3871 0.9467 2.0743 H 0 0 0 0 0 0 -2.1373 1.1095 -1.2622 H 0 0 0 0 0 0 -2.5889 -0.4265 -0.5674 H 0 0 0 0 0 0 -0.6020 -1.8568 0.5309 H 0 0 0 0 0 0 1.9344 -1.6322 1.0116 H 0 0 0 0 0 0 5.5282 -0.6331 -1.3590 H 0 0 0 0 0 0 3.8977 -1.2005 -0.9931 H 0 0 0 0 0 0 3.0450 -0.5281 -3.1036 H 0 0 0 0 0 0 4.6940 -0.8896 -3.6147 H 0 0 0 0 0 0 3.7024 1.5878 -4.0818 H 0 0 0 0 0 0 5.3359 1.4386 -3.4329 H 0 0 0 0 0 0 2.8018 2.0958 -1.9038 H 0 0 0 0 0 0 4.3980 2.8266 -1.7209 H 0 0 0 0 0 0 -5.4065 8.3324 6.8623 H 0 0 0 0 0 0 -6.7179 8.0160 7.8520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 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 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03293653 > -26.2061 > 0.000123558 > 1 $$$$ ZINC03297449 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.8424 -6.9669 0.8226 C 0 0 0 0 0 0 -7.3349 -6.6819 -0.6047 C 0 0 0 0 0 0 -8.5630 -6.3617 -1.4844 C 0 0 0 0 0 0 -6.6688 -7.9500 -1.1741 C 0 0 0 0 0 0 -6.3089 -5.5346 -0.5660 C 0 0 0 0 0 0 -5.1273 -5.6825 0.1975 C 0 0 0 0 0 0 -4.1670 -4.6543 0.2577 C 0 0 0 0 0 0 -4.3643 -3.4496 -0.4490 C 0 0 0 0 0 0 -5.5421 -3.2910 -1.2078 C 0 0 0 0 0 0 -6.5027 -4.3196 -1.2679 C 0 0 0 0 0 0 -3.3768 -2.3688 -0.4071 C 0 0 0 0 0 0 -3.7132 -1.0696 -0.3811 N 0 0 0 0 0 0 -2.5282 -0.3431 -0.3572 N 0 0 0 0 0 0 -1.5470 -1.2473 -0.3801 C 0 0 0 0 0 0 -2.0354 -2.4932 -0.4124 N 0 0 0 0 0 0 -1.2661 -3.6791 -0.4876 N 0 0 0 0 0 0 0.1799 -0.9053 -0.3868 S 0 0 0 0 0 0 0.1011 0.9128 -0.2729 C 0 0 0 0 0 0 1.4620 1.6206 -0.2304 C 0 0 0 0 0 0 2.4877 0.9396 -0.2448 O 0 0 0 0 0 0 1.5024 2.9761 -0.1794 N 0 0 0 0 0 0 0.3236 3.8614 -0.1443 C 0 0 0 0 0 0 0.3898 4.8402 1.0469 C 0 0 0 0 0 0 1.6651 5.5693 1.0391 N 0 0 0 0 0 0 2.8133 4.6539 1.0784 C 0 0 0 0 0 0 2.7766 3.7139 -0.1383 C 0 0 0 0 0 0 1.7185 6.9252 1.0090 C 0 0 0 0 0 0 0.7282 7.6231 1.2296 O 0 0 0 0 0 0 2.9997 7.6027 0.6919 C 0 0 0 0 0 0 3.5028 8.7878 1.1571 C 0 0 0 0 0 0 4.7406 9.0017 0.4883 C 0 0 0 0 0 0 4.8958 7.9428 -0.3596 C 0 0 0 0 0 0 3.8389 7.0907 -0.2595 O 0 0 0 0 0 0 -8.3022 -6.0795 1.2596 H 0 0 0 0 0 0 -8.5903 -7.7604 0.8293 H 0 0 0 0 0 0 -7.0400 -7.2794 1.4905 H 0 0 0 0 0 0 -8.2790 -6.1752 -2.5208 H 0 0 0 0 0 0 -9.2704 -7.1916 -1.4940 H 0 0 0 0 0 0 -9.1045 -5.4886 -1.1183 H 0 0 0 0 0 0 -5.8355 -8.2893 -0.5592 H 0 0 0 0 0 0 -7.3759 -8.7778 -1.2375 H 0 0 0 0 0 0 -6.2815 -7.7723 -2.1781 H 0 0 0 0 0 0 -4.9471 -6.5919 0.7511 H 0 0 0 0 0 0 -3.2803 -4.7937 0.8584 H 0 0 0 0 0 0 -5.7115 -2.3704 -1.7484 H 0 0 0 0 0 0 -7.3851 -4.1444 -1.8631 H 0 0 0 0 0 0 -1.3346 -4.0140 -1.4380 H 0 0 0 0 0 0 -0.3034 -3.4049 -0.3378 H 0 0 0 0 0 0 -0.4589 1.2821 -1.1324 H 0 0 0 0 0 0 -0.4534 1.1714 0.6296 H 0 0 0 0 0 0 0.2990 4.4262 -1.0776 H 0 0 0 0 0 0 -0.6272 3.3330 -0.0999 H 0 0 0 0 0 0 0.3001 4.2971 1.9887 H 0 0 0 0 0 0 -0.4733 5.5073 1.0050 H 0 0 0 0 0 0 2.7494 4.0632 1.9935 H 0 0 0 0 0 0 3.7769 5.1563 1.1444 H 0 0 0 0 0 0 3.6462 3.0555 -0.1000 H 0 0 0 0 0 0 2.8811 4.2881 -1.0600 H 0 0 0 0 0 0 3.0243 9.4202 1.8912 H 0 0 0 0 0 0 5.4235 9.8313 0.6034 H 0 0 0 0 0 0 5.6543 7.6582 -1.0752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 M END > ZINC03297449 > 58.4711 > 9.1736e-05 > 1 $$$$ ZINC03304729 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5500 -0.7952 10.1309 C 0 0 0 0 0 0 0.7707 -0.8230 9.6118 O 0 0 0 0 0 0 0.9632 -0.5204 8.2799 C 0 0 0 0 0 0 -0.0891 -0.1830 7.3932 C 0 0 0 0 0 0 0.1790 0.1148 6.0445 C 0 0 0 0 0 0 1.5022 0.0811 5.5575 C 0 0 0 0 0 0 2.5512 -0.2546 6.4386 C 0 0 0 0 0 0 2.2925 -0.5563 7.7988 C 0 0 0 0 0 0 3.2771 -0.8909 8.7056 O 0 0 0 0 0 0 4.6245 -0.9355 8.2605 C 0 0 0 0 0 0 1.7965 0.3880 4.1584 C 0 0 0 0 0 0 2.9857 0.4024 3.5447 N 0 0 0 0 0 0 2.7373 0.7487 2.2366 N 0 0 0 0 0 0 1.4171 0.9179 2.1564 C 0 0 0 0 0 0 0.7680 0.7066 3.3269 O 0 0 0 0 0 0 0.4415 1.3661 0.7664 S 0 0 0 0 0 0 1.7876 1.5240 -0.4558 C 0 0 0 0 0 0 1.3324 1.9187 -1.8599 C 0 0 0 0 0 0 2.1547 2.0007 -2.7675 O 0 0 0 0 0 0 0.0292 2.1629 -2.0486 N 0 0 0 0 0 0 -0.5704 2.5724 -3.3135 C 0 0 0 0 0 0 -0.7291 1.3881 -4.2820 C 0 0 0 0 0 0 -1.3803 1.8060 -5.5865 C 0 0 0 0 0 0 -2.7694 1.6351 -5.7748 C 0 0 0 0 0 0 -3.3704 2.0313 -6.9864 C 0 0 0 0 0 0 -2.5812 2.6010 -8.0032 C 0 0 0 0 0 0 -1.1948 2.7721 -7.8249 C 0 0 0 0 0 0 -0.5948 2.3744 -6.6132 C 0 0 0 0 0 0 -3.3588 3.0831 -9.5420 S 0 0 0 0 0 0 -4.4760 3.9937 -9.2622 O 0 0 0 0 0 0 -2.3143 3.4288 -10.5148 O 0 0 0 0 0 0 -4.0436 1.6270 -10.0876 N 0 0 0 0 0 0 -0.9908 0.1990 10.0472 H 0 0 0 0 0 0 -1.1912 -1.5209 9.6290 H 0 0 0 0 0 0 -0.5245 -1.0554 11.1890 H 0 0 0 0 0 0 -1.1152 -0.1455 7.7245 H 0 0 0 0 0 0 -0.6399 0.3695 5.3873 H 0 0 0 0 0 0 3.5561 -0.2746 6.0455 H 0 0 0 0 0 0 4.7618 -1.6823 7.4774 H 0 0 0 0 0 0 4.9575 0.0376 7.8971 H 0 0 0 0 0 0 5.2685 -1.2125 9.0951 H 0 0 0 0 0 0 2.3227 0.5762 -0.5247 H 0 0 0 0 0 0 2.5039 2.2690 -0.1077 H 0 0 0 0 0 0 -0.5688 2.0727 -1.2387 H 0 0 0 0 0 0 -1.5443 3.0168 -3.1063 H 0 0 0 0 0 0 0.0372 3.3559 -3.7713 H 0 0 0 0 0 0 0.2448 0.9485 -4.5045 H 0 0 0 0 0 0 -1.3213 0.5979 -3.8189 H 0 0 0 0 0 0 -3.3790 1.2021 -4.9945 H 0 0 0 0 0 0 -4.4318 1.9077 -7.1475 H 0 0 0 0 0 0 -0.6007 3.2086 -8.6149 H 0 0 0 0 0 0 0.4691 2.5089 -6.4733 H 0 0 0 0 0 0 -3.2968 1.0314 -10.4375 H 0 0 0 0 0 0 -4.7010 1.8496 -10.8315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03304729 > -35.6058 > 0.00011384 > 1 $$$$ ZINC03304750 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.3943 1.5694 -8.6770 C 0 0 0 0 0 0 -1.9046 1.6295 -8.5670 C 0 0 0 0 0 0 -1.1035 1.7991 -7.4754 C 0 0 0 0 0 0 0.2555 1.7784 -7.9026 C 0 0 0 0 0 0 0.2525 1.5977 -9.2666 C 0 0 0 0 0 0 -1.0765 1.5037 -9.6721 N 0 0 0 0 0 0 -1.5274 1.3093 -10.9944 C 0 0 0 0 0 0 -1.6222 0.0051 -11.5193 C 0 0 0 0 0 0 -2.0725 -0.1890 -12.8402 C 0 0 0 0 0 0 -2.4271 0.9205 -13.6337 C 0 0 0 0 0 0 -2.3314 2.2245 -13.1075 C 0 0 0 0 0 0 -1.8812 2.4196 -11.7867 C 0 0 0 0 0 0 1.3885 1.5018 -10.2469 C 0 0 0 0 0 0 1.4883 1.9185 -7.0860 C 0 0 0 0 0 0 2.6287 1.8656 -7.5476 O 0 0 0 0 0 0 1.2065 2.1086 -5.7912 O 0 0 0 0 0 0 2.2722 2.2594 -4.8588 C 0 0 0 0 0 0 1.7063 2.4706 -3.4520 C 0 0 0 0 0 0 2.4608 2.5137 -2.4837 O 0 0 0 0 0 0 0.3780 2.6030 -3.3320 N 0 0 0 0 0 0 -0.3346 2.8305 -2.0804 C 0 0 0 0 0 0 -0.4684 1.5390 -1.2559 C 0 0 0 0 0 0 -1.2376 1.7655 0.0315 C 0 0 0 0 0 0 -0.5715 2.2757 1.1672 C 0 0 0 0 0 0 -1.2827 2.4949 2.3639 C 0 0 0 0 0 0 -2.6593 2.2058 2.4191 C 0 0 0 0 0 0 -3.3303 1.6917 1.2928 C 0 0 0 0 0 0 -2.6179 1.4739 0.0962 C 0 0 0 0 0 0 -3.5504 2.4658 3.9504 S 0 0 0 0 0 0 -3.5165 3.8908 4.3016 O 0 0 0 0 0 0 -4.8162 1.7232 3.8903 O 0 0 0 0 0 0 -2.5871 1.6581 5.0941 N 0 0 0 0 0 0 -3.7714 2.3805 -9.3002 H 0 0 0 0 0 0 -3.7144 0.6254 -9.1188 H 0 0 0 0 0 0 -3.8622 1.6554 -7.6964 H 0 0 0 0 0 0 -1.4565 1.9232 -6.4626 H 0 0 0 0 0 0 -1.3480 -0.8409 -10.9059 H 0 0 0 0 0 0 -2.1450 -1.1885 -13.2439 H 0 0 0 0 0 0 -2.7718 0.7713 -14.6471 H 0 0 0 0 0 0 -2.6020 3.0750 -13.7162 H 0 0 0 0 0 0 -1.8039 3.4165 -11.3778 H 0 0 0 0 0 0 1.9960 0.6201 -10.0428 H 0 0 0 0 0 0 1.0556 1.4392 -11.2820 H 0 0 0 0 0 0 2.0361 2.3753 -10.1700 H 0 0 0 0 0 0 2.8949 3.1169 -5.1202 H 0 0 0 0 0 0 2.9077 1.3719 -4.8552 H 0 0 0 0 0 0 -0.1508 2.5545 -4.1915 H 0 0 0 0 0 0 -1.3231 3.2279 -2.3128 H 0 0 0 0 0 0 0.1799 3.5984 -1.4989 H 0 0 0 0 0 0 -0.9654 0.7656 -1.8429 H 0 0 0 0 0 0 0.5186 1.1456 -1.0067 H 0 0 0 0 0 0 0.4850 2.5021 1.1232 H 0 0 0 0 0 0 -0.7864 2.8859 3.2405 H 0 0 0 0 0 0 -4.3861 1.4703 1.3535 H 0 0 0 0 0 0 -3.1361 1.0831 -0.7679 H 0 0 0 0 0 0 -2.8818 1.9575 6.0207 H 0 0 0 0 0 0 -2.7224 0.6563 4.9808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03304750 > -26.5829 > 8.63693e-05 > 1 $$$$ ZINC03304761 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.0617 9.1977 -3.1998 C 0 0 0 0 0 0 -0.9420 8.9300 -1.8247 C 0 0 0 0 0 0 0.2329 8.3430 -1.3179 C 0 0 0 0 0 0 1.3063 8.0103 -2.1797 C 0 0 0 0 0 0 1.1759 8.2893 -3.5674 C 0 0 0 0 0 0 -0.0031 8.8787 -4.0692 C 0 0 0 0 0 0 2.2243 7.9809 -4.4565 C 0 0 0 0 0 0 3.4085 7.3971 -3.9757 C 0 0 0 0 0 0 3.5456 7.1159 -2.6052 C 0 0 0 0 0 0 2.5023 7.4100 -1.6987 C 0 0 0 0 0 0 2.7081 7.0657 -0.2250 C 0 0 0 0 0 0 1.8533 5.9335 0.2642 C 0 0 0 0 0 0 0.9747 6.0275 1.2689 N 0 0 0 0 0 0 0.3909 4.7699 1.3908 N 0 0 0 0 0 0 0.9622 4.0021 0.4574 C 0 0 0 0 0 0 1.8724 4.6909 -0.2435 N 0 0 0 0 0 0 2.6667 4.1986 -1.3032 N 0 0 0 0 0 0 0.6074 2.3044 0.1416 S 0 0 0 0 0 0 -0.6988 2.0573 1.3949 C 0 0 0 0 0 0 -1.2918 0.6490 1.4312 C 0 0 0 0 0 0 -2.2431 0.4032 2.1672 O 0 0 0 0 0 0 -0.7380 -0.2803 0.6418 N 0 0 0 0 0 0 -1.1596 -1.6745 0.5671 C 0 0 0 0 0 0 -2.4451 -1.8400 -0.2610 C 0 0 0 0 0 0 -2.8685 -3.2927 -0.3667 C 0 0 0 0 0 0 -2.5243 -4.0532 -1.5058 C 0 0 0 0 0 0 -2.9150 -5.4044 -1.5970 C 0 0 0 0 0 0 -3.6444 -5.9912 -0.5450 C 0 0 0 0 0 0 -3.9951 -5.2386 0.5918 C 0 0 0 0 0 0 -3.6047 -3.8874 0.6812 C 0 0 0 0 0 0 -4.1644 -7.7008 -0.6617 S 0 0 0 0 0 0 -4.0678 -8.1271 -2.0638 O 0 0 0 0 0 0 -3.5422 -8.4774 0.4176 O 0 0 0 0 0 0 -5.8252 -7.6195 -0.3099 N 0 0 0 0 0 0 -1.9638 9.6489 -3.5871 H 0 0 0 0 0 0 -1.7529 9.1749 -1.1537 H 0 0 0 0 0 0 0.2817 8.1581 -0.2559 H 0 0 0 0 0 0 -0.1013 9.0900 -5.1240 H 0 0 0 0 0 0 2.1262 8.1950 -5.5109 H 0 0 0 0 0 0 4.2125 7.1660 -4.6596 H 0 0 0 0 0 0 4.4620 6.6633 -2.2534 H 0 0 0 0 0 0 2.5136 7.9505 0.3817 H 0 0 0 0 0 0 3.7502 6.8039 -0.0419 H 0 0 0 0 0 0 2.3861 3.2384 -1.4513 H 0 0 0 0 0 0 2.4045 4.7186 -2.1303 H 0 0 0 0 0 0 -1.5095 2.7637 1.2122 H 0 0 0 0 0 0 -0.2971 2.2826 2.3835 H 0 0 0 0 0 0 0.0423 0.0201 0.0744 H 0 0 0 0 0 0 -0.3522 -2.2562 0.1216 H 0 0 0 0 0 0 -1.3062 -2.0679 1.5752 H 0 0 0 0 0 0 -3.2609 -1.2723 0.1899 H 0 0 0 0 0 0 -2.3053 -1.4297 -1.2618 H 0 0 0 0 0 0 -1.9611 -3.6063 -2.3126 H 0 0 0 0 0 0 -2.6585 -5.9947 -2.4649 H 0 0 0 0 0 0 -4.5577 -5.7069 1.3866 H 0 0 0 0 0 0 -3.8699 -3.3100 1.5563 H 0 0 0 0 0 0 -6.3082 -7.2335 -1.1177 H 0 0 0 0 0 0 -6.1514 -8.5630 -0.1136 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03304761 > -14.0893 > 4.85018e-05 > 1 $$$$ ZINC03304882 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.9452 2.8804 -0.5060 C 0 0 0 0 0 0 4.6399 3.3575 -0.7416 C 0 0 0 0 0 0 4.3254 4.0090 -1.9548 C 0 0 0 0 0 0 5.3292 4.1966 -2.9269 C 0 0 0 0 0 0 6.6248 3.6974 -2.6977 C 0 0 0 0 0 0 6.9415 3.0484 -1.4879 C 0 0 0 0 0 0 7.8811 3.8856 -3.9599 S 0 0 0 0 0 0 7.5655 5.0803 -4.7553 O 0 0 0 0 0 0 9.1988 3.7279 -3.3277 O 0 0 0 0 0 0 7.6444 2.5128 -4.9861 N 0 0 0 0 0 0 8.0349 1.1779 -4.5028 C 0 0 0 0 0 0 6.8026 0.3834 -4.0317 C 0 0 0 0 0 0 5.8231 0.3394 -5.0622 O 0 0 0 0 0 0 5.3588 1.6343 -5.4227 C 0 0 0 0 0 0 6.5222 2.5013 -5.9410 C 0 0 0 0 0 0 2.9737 4.4870 -2.2158 C 0 0 0 0 0 0 2.7170 5.7702 -2.4808 N 0 0 0 0 0 0 1.3584 5.8518 -2.6747 N 0 0 0 0 0 0 0.9005 4.6093 -2.5238 C 0 0 0 0 0 0 1.8681 3.7123 -2.2528 N 0 0 0 0 0 0 1.7505 2.2769 -2.0543 C 0 0 0 0 0 0 1.5223 1.9186 -0.6230 C 0 0 0 0 0 0 0.6323 2.3365 0.3279 C 0 0 0 0 0 0 0.9454 1.6167 1.5139 C 0 0 0 0 0 0 2.0026 0.8116 1.1987 C 0 0 0 0 0 0 2.3669 0.9862 -0.1007 O 0 0 0 0 0 0 -0.7957 4.1461 -2.6751 S 0 0 0 0 0 0 -1.5455 5.8111 -2.7368 C 0 0 0 0 0 0 -3.0726 5.8089 -2.7929 C 0 0 0 0 0 0 -3.7039 6.8551 -2.7308 O 0 0 0 0 0 0 -3.6975 4.6429 -2.9121 N 0 0 0 0 0 0 6.1810 2.3879 0.4268 H 0 0 0 0 0 0 3.8808 3.2303 0.0177 H 0 0 0 0 0 0 5.1088 4.7085 -3.8531 H 0 0 0 0 0 0 7.9460 2.6860 -1.3217 H 0 0 0 0 0 0 8.5226 0.6438 -5.3188 H 0 0 0 0 0 0 8.7731 1.2601 -3.7042 H 0 0 0 0 0 0 6.3721 0.8161 -3.1285 H 0 0 0 0 0 0 7.0929 -0.6369 -3.7801 H 0 0 0 0 0 0 4.8651 2.0974 -4.5696 H 0 0 0 0 0 0 4.6005 1.5306 -6.1992 H 0 0 0 0 0 0 6.1860 3.5169 -6.1528 H 0 0 0 0 0 0 6.8818 2.0953 -6.8869 H 0 0 0 0 0 0 2.6567 1.7967 -2.4252 H 0 0 0 0 0 0 0.9358 1.8939 -2.6685 H 0 0 0 0 0 0 -0.1480 3.0715 0.1895 H 0 0 0 0 0 0 0.4579 1.6786 2.4765 H 0 0 0 0 0 0 2.5874 0.0894 1.7510 H 0 0 0 0 0 0 -1.2372 6.3786 -1.8577 H 0 0 0 0 0 0 -1.1710 6.3470 -3.6098 H 0 0 0 0 0 0 -3.1469 3.7987 -2.9548 H 0 0 0 0 0 0 -4.7036 4.6356 -2.9514 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 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 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03304882 > -49.6765 > 5.92757e-05 > 1 $$$$ ZINC03307407 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 13.6062 -4.7087 12.9382 C 0 0 0 0 0 0 13.5883 -5.3018 11.5407 C 0 0 0 0 0 0 14.6760 -5.0575 10.6732 C 0 0 0 0 0 0 14.6851 -5.5984 9.3728 C 0 0 0 0 0 0 13.6038 -6.3891 8.9436 C 0 0 0 0 0 0 12.5130 -6.6359 9.7972 C 0 0 0 0 0 0 12.4994 -6.0954 11.1013 C 0 0 0 0 0 0 11.3171 -6.3776 12.0111 C 0 0 0 0 0 0 13.5795 -7.0509 7.2799 S 0 0 0 0 0 0 13.4830 -8.5143 7.3502 O 0 0 0 0 0 0 14.6331 -6.3947 6.4923 O 0 0 0 0 0 0 12.0848 -6.4915 6.6775 N 0 0 1 0 0 0 11.9541 -5.0720 6.3723 C 0 0 0 0 0 0 10.7073 -4.7877 5.5463 C 0 0 0 0 0 0 10.3130 -5.6205 4.7326 O 0 0 0 0 0 0 10.0733 -3.6352 5.7559 N 0 0 0 0 0 0 8.8604 -3.2463 5.0544 C 0 0 0 0 0 0 8.3740 -1.9000 5.5848 C 0 0 0 0 0 0 8.9835 -1.2935 6.4679 O 0 0 0 0 0 0 7.2501 -1.4867 4.9906 O 0 0 0 0 0 0 6.6766 -0.2400 5.3829 C 0 0 0 0 0 0 5.3992 0.0403 4.5843 C 0 0 0 0 0 0 4.8258 1.1150 4.7415 O 0 0 0 0 0 0 4.9907 -0.9269 3.7424 N 0 0 0 0 0 0 3.8665 -0.9725 2.8724 C 0 0 0 0 0 0 2.7542 -0.0863 2.9713 C 0 0 0 0 0 0 1.6594 -0.1937 2.0836 C 0 0 0 0 0 0 1.7000 -1.2015 1.1092 C 0 0 0 0 0 0 2.7670 -2.0680 1.0120 C 0 0 0 0 0 0 3.8667 -1.9842 1.8802 C 0 0 0 0 0 0 2.5527 -2.9416 -0.0043 O 0 0 0 0 0 0 1.3064 -2.5943 -0.5523 C 0 0 0 0 0 0 0.7809 -1.5022 0.1577 O 0 0 0 0 0 0 13.5663 -5.4986 13.6886 H 0 0 0 0 0 0 14.5120 -4.1279 13.1141 H 0 0 0 0 0 0 12.7521 -4.0472 13.0845 H 0 0 0 0 0 0 15.5114 -4.4545 10.9996 H 0 0 0 0 0 0 15.5133 -5.4133 8.7042 H 0 0 0 0 0 0 11.6972 -7.2442 9.4334 H 0 0 0 0 0 0 11.6436 -6.9008 12.9102 H 0 0 0 0 0 0 10.8307 -5.4481 12.3074 H 0 0 0 0 0 0 10.5725 -7.0011 11.5151 H 0 0 0 0 0 0 11.8148 -7.0369 5.8573 H 0 0 0 0 0 0 12.8184 -4.7422 5.7941 H 0 0 0 0 0 0 11.9457 -4.5028 7.3023 H 0 0 0 0 0 0 10.4122 -2.9762 6.4444 H 0 0 0 0 0 0 8.0872 -4.0014 5.2013 H 0 0 0 0 0 0 9.0573 -3.1726 3.9844 H 0 0 0 0 0 0 7.3821 0.5758 5.2132 H 0 0 0 0 0 0 6.4287 -0.2492 6.4459 H 0 0 0 0 0 0 5.6167 -1.7171 3.7063 H 0 0 0 0 0 0 2.7113 0.6839 3.7263 H 0 0 0 0 0 0 0.8157 0.4764 2.1533 H 0 0 0 0 0 0 4.6853 -2.6802 1.7749 H 0 0 0 0 0 0 0.6239 -3.4418 -0.4777 H 0 0 0 0 0 0 1.4302 -2.3227 -1.6014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03307407 > -52.126 > 0.000125699 > 1 > 12_R_9_13_43 $$$$ ZINC03323121 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -8.1115 5.0191 -10.9619 C 0 0 0 0 0 0 -6.8590 4.1483 -10.8130 C 0 0 0 0 0 0 -5.9297 4.3967 -11.9269 N 0 0 0 0 0 0 -6.0524 3.5363 -13.1150 C 0 0 0 0 0 0 -5.4267 2.1510 -12.8909 C 0 0 0 0 0 0 -4.5649 5.4494 -11.7231 S 0 0 0 0 0 0 -4.8948 6.3910 -10.6433 O 0 0 0 0 0 0 -4.1794 5.9357 -13.0561 O 0 0 0 0 0 0 -3.2850 4.3471 -11.1270 C 0 0 0 0 0 0 -2.1975 4.0151 -11.9587 C 0 0 0 0 0 0 -1.2033 3.1353 -11.4868 C 0 0 0 0 0 0 -1.3012 2.5942 -10.1884 C 0 0 0 0 0 0 -2.3892 2.9319 -9.3507 C 0 0 0 0 0 0 -3.3807 3.8151 -9.8283 C 0 0 0 0 0 0 -2.5146 2.3777 -8.0036 C 0 0 0 0 0 0 -3.6864 1.9821 -7.4865 N 0 0 0 0 0 0 -3.4254 1.5227 -6.2005 N 0 0 0 0 0 0 -2.1136 1.6786 -6.0152 C 0 0 0 0 0 0 -1.5305 2.1998 -7.1025 N 0 0 0 0 0 0 -0.1606 2.5316 -7.2321 N 0 0 0 0 0 0 -1.2106 1.2771 -4.5549 S 0 0 0 0 0 0 -2.6124 0.8001 -3.4843 C 0 0 0 0 0 0 -2.2223 0.4001 -2.0620 C 0 0 0 0 0 0 -3.0958 0.2537 -1.2130 O 0 0 0 0 0 0 -0.9203 0.1985 -1.8150 N 0 0 0 0 0 0 -0.3016 -0.0128 -0.5092 C 0 0 0 0 0 0 -0.6753 1.0090 0.5565 C 0 0 0 0 0 0 -0.5592 2.3901 0.2892 C 0 0 0 0 0 0 -0.8915 3.3360 1.2782 C 0 0 0 0 0 0 -1.3394 2.9077 2.5442 C 0 0 0 0 0 0 -1.4565 1.5289 2.8138 C 0 0 0 0 0 0 -1.1238 0.5834 1.8244 C 0 0 0 0 0 0 -1.7066 3.9237 3.6056 C 0 0 0 0 0 0 -7.8504 6.0782 -10.9722 H 0 0 0 0 0 0 -8.6454 4.7972 -11.8860 H 0 0 0 0 0 0 -8.7993 4.8563 -10.1321 H 0 0 0 0 0 0 -7.1337 3.0946 -10.7709 H 0 0 0 0 0 0 -6.3713 4.3788 -9.8661 H 0 0 0 0 0 0 -7.1063 3.4327 -13.3750 H 0 0 0 0 0 0 -5.5796 4.0258 -13.9676 H 0 0 0 0 0 0 -5.5463 1.5313 -13.7798 H 0 0 0 0 0 0 -4.3591 2.2197 -12.6870 H 0 0 0 0 0 0 -5.8929 1.6213 -12.0607 H 0 0 0 0 0 0 -2.1359 4.4337 -12.9533 H 0 0 0 0 0 0 -0.3689 2.8734 -12.1220 H 0 0 0 0 0 0 -0.5399 1.9109 -9.8394 H 0 0 0 0 0 0 -4.2168 4.0893 -9.2022 H 0 0 0 0 0 0 -0.0919 3.5361 -7.1479 H 0 0 0 0 0 0 0.3087 2.1336 -6.4292 H 0 0 0 0 0 0 -3.1480 -0.0347 -3.9375 H 0 0 0 0 0 0 -3.3146 1.6326 -3.4218 H 0 0 0 0 0 0 -0.3038 0.3331 -2.6023 H 0 0 0 0 0 0 -0.5688 -1.0132 -0.1654 H 0 0 0 0 0 0 0.7819 -0.0050 -0.6284 H 0 0 0 0 0 0 -0.2199 2.7275 -0.6789 H 0 0 0 0 0 0 -0.8054 4.3903 1.0587 H 0 0 0 0 0 0 -1.8079 1.1899 3.7775 H 0 0 0 0 0 0 -1.2258 -0.4698 2.0410 H 0 0 0 0 0 0 -1.5174 3.5290 4.6042 H 0 0 0 0 0 0 -1.1236 4.8376 3.4890 H 0 0 0 0 0 0 -2.7641 4.1778 3.5307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03323121 > -13.377 > 0.000115717 > 1 $$$$ ZINC03325755 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.3894 6.1602 -6.9645 C 0 0 0 0 0 0 0.2123 7.4362 -6.3954 C 0 0 0 0 0 0 1.3051 8.3183 -6.2860 C 0 0 0 0 0 0 2.5809 7.9268 -6.7437 C 0 0 0 0 0 0 2.7530 6.6477 -7.3175 C 0 0 0 0 0 0 1.6598 5.7665 -7.4269 C 0 0 0 0 0 0 3.7627 8.8706 -6.6148 C 0 0 0 0 0 0 4.8792 8.2112 -5.9622 N 0 0 0 0 0 0 6.1350 8.6688 -5.9221 C 0 0 0 0 0 0 6.4622 9.7415 -6.4219 O 0 0 0 0 0 0 7.1744 7.7926 -5.2174 C 0 0 0 0 0 0 6.6141 6.5093 -4.9514 O 0 0 0 0 0 0 7.3522 5.5722 -4.3406 C 0 0 0 0 0 0 8.5127 5.7539 -3.9730 O 0 0 0 0 0 0 6.6122 4.2904 -4.1500 C 0 0 0 0 0 0 7.2602 3.2065 -3.5167 C 0 0 0 0 0 0 6.5898 1.9843 -3.3174 C 0 0 0 0 0 0 5.2531 1.8258 -3.7406 C 0 0 0 0 0 0 4.6058 2.8979 -4.3875 C 0 0 0 0 0 0 5.2762 4.1205 -4.5886 C 0 0 0 0 0 0 4.5814 0.6766 -3.5520 N 0 0 0 0 0 0 4.7523 -0.4963 -2.3007 S 0 0 0 0 0 0 6.0619 -1.1299 -2.5113 O 0 0 0 0 0 0 3.5041 -1.2700 -2.3502 O 0 0 0 0 0 0 4.7762 0.4874 -0.8060 C 0 0 0 0 0 0 3.5727 1.0329 -0.3200 C 0 0 0 0 0 0 3.5886 1.8262 0.8443 C 0 0 0 0 0 0 4.8023 2.0710 1.5173 C 0 0 0 0 0 0 6.0159 1.5330 1.0095 C 0 0 0 0 0 0 5.9950 0.7285 -0.1449 C 0 0 0 0 0 0 7.2206 1.7765 1.6281 O 0 0 0 0 0 0 7.2007 2.8603 2.5507 C 0 0 0 0 0 0 5.9616 2.7440 3.4520 C 0 0 0 0 0 0 4.7844 2.8408 2.6571 O 0 0 0 0 0 0 -0.4506 5.4861 -7.0511 H 0 0 0 0 0 0 -0.7636 7.7393 -6.0440 H 0 0 0 0 0 0 1.1579 9.2949 -5.8472 H 0 0 0 0 0 0 3.7228 6.3418 -7.6837 H 0 0 0 0 0 0 1.7939 4.7906 -7.8711 H 0 0 0 0 0 0 3.4875 9.7601 -6.0459 H 0 0 0 0 0 0 4.0553 9.2072 -7.6114 H 0 0 0 0 0 0 4.7022 7.3222 -5.5204 H 0 0 0 0 0 0 7.4792 8.2811 -4.2903 H 0 0 0 0 0 0 8.0554 7.7027 -5.8557 H 0 0 0 0 0 0 8.2839 3.3057 -3.1825 H 0 0 0 0 0 0 7.1224 1.1706 -2.8472 H 0 0 0 0 0 0 3.5854 2.7982 -4.7286 H 0 0 0 0 0 0 4.7464 4.9209 -5.0834 H 0 0 0 0 0 0 3.7194 0.5684 -4.0596 H 0 0 0 0 0 0 2.6477 0.8356 -0.8420 H 0 0 0 0 0 0 2.6693 2.2431 1.2287 H 0 0 0 0 0 0 6.9105 0.3066 -0.5324 H 0 0 0 0 0 0 8.1110 2.8308 3.1496 H 0 0 0 0 0 0 7.1998 3.8078 2.0097 H 0 0 0 0 0 0 5.9650 1.7984 3.9962 H 0 0 0 0 0 0 5.9540 3.5433 4.1931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03325755 > -30.4135 > 0.000117294 > 1 $$$$ ZINC03327169 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.2950 -0.6098 -0.9223 C 0 0 0 0 0 0 7.7739 -1.2392 0.4056 C 0 0 2 0 0 0 7.4989 -2.2955 0.4017 H 0 0 0 0 0 0 7.0652 -0.6442 1.6291 C 0 0 0 0 0 0 7.7568 -0.2391 2.5608 O 0 0 0 0 0 0 5.7299 -0.6079 1.6412 N 0 0 0 0 0 0 4.9364 -0.0672 2.7365 C 0 0 0 0 0 0 3.4939 0.1249 2.3120 C 0 0 0 0 0 0 2.4436 -0.4363 3.0857 C 0 0 0 0 0 0 1.0938 -0.2736 2.6972 C 0 0 0 0 0 0 0.8317 0.4587 1.5291 C 0 0 0 0 0 0 1.8479 1.0090 0.7772 C 0 0 0 0 0 0 3.1956 0.8642 1.1402 C 0 0 0 0 0 0 1.3238 1.6613 -0.2904 O 0 0 0 0 0 0 -0.0710 1.5201 -0.1788 C 0 0 0 0 0 0 -0.3638 0.7488 0.9581 O 0 0 0 0 0 0 9.8834 0.1473 0.2252 C 0 0 0 0 0 0 11.3027 0.2364 0.8061 C 0 0 0 0 0 0 12.1153 -0.9337 0.4156 N 0 0 0 0 0 0 11.4703 -2.2373 0.6751 C 0 0 0 0 0 0 10.0335 -2.2866 0.1295 C 0 0 0 0 0 0 13.7883 -0.8559 0.8620 S 0 0 0 0 0 0 13.7876 -0.2911 2.2169 O 0 0 0 0 0 0 14.3425 -2.1874 0.5918 O 0 0 0 0 0 0 14.5274 0.3006 -0.2992 C 0 0 0 0 0 0 13.9413 0.4714 -1.5728 C 0 0 0 0 0 0 14.4684 1.4229 -2.4686 C 0 0 0 0 0 0 15.5754 2.2065 -2.0893 C 0 0 0 0 0 0 16.1656 2.0272 -0.8221 C 0 0 0 0 0 0 15.6553 1.0642 0.0768 C 0 0 0 0 0 0 16.3091 0.8683 1.3746 N 0 3 0 0 0 0 16.4396 1.8562 2.0875 O 0 0 0 0 0 0 16.7338 -0.2498 1.6372 O 0 5 0 0 0 0 6.2425 -0.8318 -1.1052 H 0 0 0 0 0 0 7.3919 0.4771 -0.9272 H 0 0 0 0 0 0 7.8489 -1.0027 -1.7755 H 0 0 0 0 0 0 5.1999 -0.9629 0.8579 H 0 0 0 0 0 0 5.3348 0.8975 3.0583 H 0 0 0 0 0 0 4.9963 -0.7373 3.5962 H 0 0 0 0 0 0 2.6638 -0.9953 3.9842 H 0 0 0 0 0 0 0.2855 -0.6944 3.2778 H 0 0 0 0 0 0 3.9696 1.3179 0.5400 H 0 0 0 0 0 0 -0.4656 1.0265 -1.0679 H 0 0 0 0 0 0 -0.5330 2.5035 -0.0802 H 0 0 0 0 0 0 9.9229 0.2329 -0.8622 H 0 0 0 0 0 0 9.2991 0.9940 0.5906 H 0 0 0 0 0 0 11.2663 0.3020 1.8964 H 0 0 0 0 0 0 11.7918 1.1508 0.4649 H 0 0 0 0 0 0 11.4919 -2.4332 1.7497 H 0 0 0 0 0 0 12.0544 -3.0352 0.2116 H 0 0 0 0 0 0 9.5746 -3.2268 0.4406 H 0 0 0 0 0 0 10.0439 -2.2877 -0.9621 H 0 0 0 0 0 0 13.0958 -0.1317 -1.8656 H 0 0 0 0 0 0 14.0285 1.5535 -3.4479 H 0 0 0 0 0 0 15.9821 2.9385 -2.7744 H 0 0 0 0 0 0 17.0244 2.6191 -0.5360 H 0 0 0 0 0 0 9.2461 -1.1339 0.6265 N 0 3 0 0 0 0 9.2994 -1.1375 1.6423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 57 58 1 0 0 0 M CHG 3 31 1 33 -1 57 1 M END > ZINC03327169 > 2_R_57_4_1_3 > -16.9721 > 7.50045e-05 > 1 > 2_R_57_4_1_3 $$$$ ZINC03329295 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.7966 7.6355 -12.1509 C 0 0 0 0 0 0 -2.0820 6.3452 -11.4111 C 0 0 0 0 0 0 -2.5156 6.3777 -10.0718 C 0 0 0 0 0 0 -2.7862 5.1762 -9.3911 C 0 0 0 0 0 0 -2.6296 3.9313 -10.0375 C 0 0 0 0 0 0 -2.1869 3.8962 -11.3866 C 0 0 0 0 0 0 -1.9209 5.1064 -12.0632 C 0 0 0 0 0 0 -1.9772 2.5851 -12.1254 C 0 0 0 0 0 0 -2.9190 2.7525 -9.3056 N 0 0 0 0 0 0 -2.4290 2.3585 -8.0729 C 0 0 0 0 0 0 -3.0069 1.1707 -7.7882 C 0 0 0 0 0 0 -3.8630 0.8519 -8.8671 C 0 0 0 0 0 0 -3.8008 1.8200 -9.7814 N 0 0 0 0 0 0 -2.7012 0.4507 -6.5297 C 0 0 0 0 0 0 -3.2246 -0.6287 -6.2499 O 0 0 0 0 0 0 -1.8137 1.1114 -5.7471 N 0 0 0 0 0 0 -1.2546 2.3616 -6.1350 C 0 0 0 0 0 0 -1.5212 2.9985 -7.2455 N 0 0 0 0 0 0 -1.3527 0.5137 -4.4861 C 0 0 0 0 0 0 -1.9873 1.2182 -3.2899 C 0 0 0 0 0 0 -1.6400 2.3592 -2.9985 O 0 0 0 0 0 0 -2.9098 0.5378 -2.6013 N 0 0 0 0 0 0 -3.6330 1.0644 -1.4484 C 0 0 0 0 0 0 -2.7746 1.0403 -0.1722 C 0 0 0 0 0 0 -3.5337 1.5654 1.0312 C 0 0 0 0 0 0 -3.5996 2.9558 1.2683 C 0 0 0 0 0 0 -4.3096 3.4497 2.3809 C 0 0 0 0 0 0 -4.9545 2.5504 3.2509 C 0 0 0 0 0 0 -4.8898 1.1620 3.0247 C 0 0 0 0 0 0 -4.1800 0.6694 1.9110 C 0 0 0 0 0 0 -5.8356 3.1863 4.6743 S 0 0 0 0 0 0 -6.9342 4.0502 4.2251 O 0 0 0 0 0 0 -6.0658 2.0834 5.6165 O 0 0 0 0 0 0 -4.6876 4.1999 5.4110 N 0 0 0 0 0 0 -2.6842 7.9608 -12.6939 H 0 0 0 0 0 0 -1.5068 8.4273 -11.4595 H 0 0 0 0 0 0 -0.9851 7.5011 -12.8666 H 0 0 0 0 0 0 -2.6467 7.3208 -9.5615 H 0 0 0 0 0 0 -3.1231 5.2090 -8.3656 H 0 0 0 0 0 0 -1.5895 5.0846 -13.0912 H 0 0 0 0 0 0 -2.9395 2.1559 -12.4055 H 0 0 0 0 0 0 -1.3906 2.7264 -13.0329 H 0 0 0 0 0 0 -1.4513 1.8668 -11.4962 H 0 0 0 0 0 0 -4.4999 -0.0079 -9.0168 H 0 0 0 0 0 0 -0.5499 2.7705 -5.4086 H 0 0 0 0 0 0 -0.2690 0.6128 -4.4059 H 0 0 0 0 0 0 -1.5432 -0.5600 -4.4374 H 0 0 0 0 0 0 -3.1666 -0.3814 -2.9325 H 0 0 0 0 0 0 -4.5329 0.4661 -1.3023 H 0 0 0 0 0 0 -3.9695 2.0820 -1.6580 H 0 0 0 0 0 0 -2.4300 0.0259 0.0327 H 0 0 0 0 0 0 -1.8770 1.6460 -0.3080 H 0 0 0 0 0 0 -3.1087 3.6472 0.5972 H 0 0 0 0 0 0 -4.3697 4.5111 2.5744 H 0 0 0 0 0 0 -5.3868 0.4850 3.7046 H 0 0 0 0 0 0 -4.1359 -0.3964 1.7375 H 0 0 0 0 0 0 -3.9987 3.6184 5.8823 H 0 0 0 0 0 0 -5.1750 4.7917 6.0799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03329295 > -49.8507 > 9.45433e-05 > 1 $$$$ ZINC03330151 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.2859 4.2503 3.6361 C 0 0 0 0 0 0 0.5323 4.3298 2.4954 C 0 0 0 0 0 0 0.0995 3.7785 1.2745 C 0 0 0 0 0 0 -1.1584 3.1354 1.1755 C 0 0 0 0 0 0 -1.9784 3.0637 2.3343 C 0 0 0 0 0 0 -1.5400 3.6187 3.5545 C 0 0 0 0 0 0 -3.2390 2.4375 2.2760 C 0 0 0 0 0 0 -3.6953 1.8812 1.0691 C 0 0 0 0 0 0 -2.8906 1.9466 -0.0817 C 0 0 0 0 0 0 -1.6203 2.5640 -0.0420 C 0 0 0 0 0 0 -0.7911 2.5917 -1.3241 C 0 0 0 0 0 0 0.3996 1.6797 -1.2981 C 0 0 0 0 0 0 1.6718 2.0868 -1.3885 N 0 0 0 0 0 0 2.4515 0.9360 -1.3159 N 0 0 0 0 0 0 1.5959 -0.0857 -1.1951 C 0 0 0 0 0 0 0.3278 0.3440 -1.1909 N 0 0 0 0 0 0 -0.8299 -0.4584 -1.0846 N 0 0 0 0 0 0 2.0201 -1.7879 -1.0571 S 0 0 0 0 0 0 3.8351 -1.6192 -1.0753 C 0 0 0 0 0 0 4.6116 -2.9357 -0.9418 C 0 0 0 0 0 0 3.9864 -3.9922 -0.8472 O 0 0 0 0 0 0 5.9675 -2.9031 -0.9275 N 0 0 0 0 0 0 6.7968 -1.6939 -1.0045 C 0 0 0 0 0 0 7.6431 -1.5572 0.2722 C 0 0 0 0 0 0 8.4596 -2.7600 0.5088 N 0 0 0 0 0 0 7.6791 -4.0114 0.4938 C 0 0 0 0 0 0 6.7801 -4.1139 -0.7555 C 0 0 0 0 0 0 9.8077 -2.6792 0.6560 C 0 0 0 0 0 0 10.4379 -1.6594 0.3733 O 0 0 0 0 0 0 10.5618 -3.8437 1.1833 C 0 0 0 0 0 0 11.8342 -4.2632 0.9020 C 0 0 0 0 0 0 12.0849 -5.3999 1.7207 C 0 0 0 0 0 0 10.9544 -5.5819 2.4645 C 0 0 0 0 0 0 10.0240 -4.6359 2.1605 O 0 0 0 0 0 0 0.0475 4.6740 4.5724 H 0 0 0 0 0 0 1.4963 4.8144 2.5544 H 0 0 0 0 0 0 0.7594 3.8633 0.4251 H 0 0 0 0 0 0 -2.1639 3.5630 4.4346 H 0 0 0 0 0 0 -3.8629 2.3837 3.1564 H 0 0 0 0 0 0 -4.6638 1.4040 1.0267 H 0 0 0 0 0 0 -3.2554 1.5097 -1.0006 H 0 0 0 0 0 0 -0.4594 3.6116 -1.5199 H 0 0 0 0 0 0 -1.4104 2.3138 -2.1770 H 0 0 0 0 0 0 -0.5149 -1.4196 -1.1217 H 0 0 0 0 0 0 -1.2057 -0.3061 -0.1584 H 0 0 0 0 0 0 4.1222 -1.1370 -2.0101 H 0 0 0 0 0 0 4.1215 -0.9621 -0.2537 H 0 0 0 0 0 0 7.4528 -1.7756 -1.8728 H 0 0 0 0 0 0 6.2311 -0.7761 -1.1571 H 0 0 0 0 0 0 6.9923 -1.4129 1.1357 H 0 0 0 0 0 0 8.2423 -0.6473 0.2045 H 0 0 0 0 0 0 7.0712 -4.0514 1.3987 H 0 0 0 0 0 0 8.3038 -4.9035 0.5037 H 0 0 0 0 0 0 6.1776 -5.0216 -0.6876 H 0 0 0 0 0 0 7.3976 -4.2412 -1.6457 H 0 0 0 0 0 0 12.4991 -3.7955 0.1900 H 0 0 0 0 0 0 12.9825 -5.9997 1.7683 H 0 0 0 0 0 0 10.6614 -6.2923 3.2248 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 M END > ZINC03330151 > 61.014 > 7.0736e-05 > 1 $$$$ ZINC03333552 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.5130 5.6515 9.4991 C 0 0 0 0 0 0 -5.2744 5.2449 8.8594 N 0 0 0 0 0 0 -5.1603 4.1729 7.9699 C 0 0 0 0 0 0 -3.9643 3.8426 7.3698 C 0 0 0 0 0 0 -2.7629 4.6445 7.6734 C 0 0 0 0 0 0 -1.6401 4.4229 7.2107 O 0 0 0 0 0 0 -2.9345 5.7027 8.5865 N 0 0 0 0 0 0 -4.1450 6.0118 9.2220 C 0 0 0 0 0 0 -4.2220 6.9095 10.0650 O 0 0 0 0 0 0 -1.7561 6.4839 8.9189 C 0 0 0 0 0 0 -3.8864 2.6923 6.3996 C 0 0 0 0 0 0 -4.6714 1.7360 6.4294 O 0 0 0 0 0 0 -2.8154 2.6962 5.2975 C 0 0 0 0 0 0 -3.2268 1.6083 3.8927 S 0 0 0 0 0 0 -1.8096 1.9245 2.8991 C 0 0 0 0 0 0 -0.8457 2.8142 3.1583 N 0 0 0 0 0 0 0.0575 2.7240 2.1026 N 0 0 0 0 0 0 -0.4300 1.7916 1.2753 C 0 0 0 0 0 0 -1.5741 1.2765 1.7512 N 0 0 0 0 0 0 -2.3806 0.2704 1.1741 N 0 0 0 0 0 0 0.2194 1.3697 -0.0095 C 0 0 0 0 0 0 -0.6338 1.6270 -1.2497 C 0 0 0 0 0 0 -1.1935 0.5148 -1.9175 C 0 0 0 0 0 0 -1.9960 0.6894 -3.0585 C 0 0 0 0 0 0 -2.2458 1.9824 -3.5486 C 0 0 0 0 0 0 -1.6908 3.1038 -2.9011 C 0 0 0 0 0 0 -0.8773 2.9367 -1.7475 C 0 0 0 0 0 0 -0.3332 4.0889 -1.1295 C 0 0 0 0 0 0 -0.5971 5.3734 -1.6418 C 0 0 0 0 0 0 -1.4058 5.5270 -2.7817 C 0 0 0 0 0 0 -1.9507 4.3930 -3.4106 C 0 0 0 0 0 0 -6.3355 3.4643 7.7344 N 0 0 0 0 0 0 -6.4967 5.2471 10.5121 H 0 0 0 0 0 0 -6.5698 6.7421 9.5028 H 0 0 0 0 0 0 -7.3671 5.2838 8.9349 H 0 0 0 0 0 0 -1.2251 6.7150 7.9935 H 0 0 0 0 0 0 -2.0317 7.4248 9.3955 H 0 0 0 0 0 0 -1.1472 5.8716 9.5854 H 0 0 0 0 0 0 -1.8640 2.3747 5.7218 H 0 0 0 0 0 0 -2.6831 3.7122 4.9247 H 0 0 0 0 0 0 -3.1173 0.0780 1.8408 H 0 0 0 0 0 0 -2.8172 0.6792 0.3589 H 0 0 0 0 0 0 0.4601 0.3094 0.0669 H 0 0 0 0 0 0 1.1755 1.8831 -0.1147 H 0 0 0 0 0 0 -1.0151 -0.4866 -1.5518 H 0 0 0 0 0 0 -2.4205 -0.1689 -3.5590 H 0 0 0 0 0 0 -2.8631 2.1091 -4.4261 H 0 0 0 0 0 0 0.2932 4.0185 -0.2538 H 0 0 0 0 0 0 -0.1766 6.2422 -1.1561 H 0 0 0 0 0 0 -1.6072 6.5133 -3.1739 H 0 0 0 0 0 0 -2.5696 4.5187 -4.2870 H 0 0 0 0 0 0 -6.2555 2.5693 7.2530 H 0 0 0 0 0 0 -7.1106 3.5261 8.3772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03333552 > 56.2537 > 0.000103813 > 1 $$$$ ZINC03336657 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.3396 6.7760 -9.7406 C 0 0 0 0 0 0 0.2888 7.2417 -8.9268 C 0 0 0 0 0 0 0.5140 8.2930 -8.0166 C 0 0 0 0 0 0 1.7917 8.8822 -7.9171 C 0 0 0 0 0 0 2.8421 8.4137 -8.7352 C 0 0 0 0 0 0 2.6162 7.3628 -9.6453 C 0 0 0 0 0 0 2.0428 10.0036 -6.9281 C 0 0 0 0 0 0 3.0741 9.6261 -5.9749 N 0 0 0 0 0 0 3.5064 10.4301 -4.9973 C 0 0 0 0 0 0 3.0675 11.5661 -4.8458 O 0 0 0 0 0 0 4.4405 9.8324 -4.2457 N 0 0 0 0 0 0 5.0931 10.3155 -3.1714 C 0 0 0 0 0 0 4.9514 11.4336 -2.6822 O 0 0 0 0 0 0 6.1036 9.3638 -2.5315 C 0 0 0 0 0 0 5.8220 8.0209 -2.9207 O 0 0 0 0 0 0 6.6496 7.0344 -2.5421 C 0 0 0 0 0 0 7.6725 7.2245 -1.8853 O 0 0 0 0 0 0 6.2062 5.6927 -3.0193 C 0 0 0 0 0 0 7.0536 4.5786 -2.8296 C 0 0 0 0 0 0 6.6681 3.2982 -3.2708 C 0 0 0 0 0 0 5.4200 3.1053 -3.9005 C 0 0 0 0 0 0 4.5737 4.2148 -4.1007 C 0 0 0 0 0 0 4.9595 5.4967 -3.6615 C 0 0 0 0 0 0 5.0176 1.8942 -4.3239 N 0 0 0 0 0 0 5.4301 0.3305 -3.7266 S 0 0 0 0 0 0 6.8563 0.1421 -4.0286 O 0 0 0 0 0 0 4.4000 -0.5573 -4.2830 O 0 0 0 0 0 0 5.1876 0.4795 -1.9598 C 0 0 0 0 0 0 3.8784 0.4903 -1.4421 C 0 0 0 0 0 0 3.6805 0.6284 -0.0539 C 0 0 0 0 0 0 4.7870 0.7546 0.8096 C 0 0 0 0 0 0 6.1048 0.7625 0.2773 C 0 0 0 0 0 0 6.3003 0.6090 -1.1078 C 0 0 0 0 0 0 7.2043 0.9114 1.0911 O 0 0 0 0 0 0 6.9109 1.4052 2.3936 C 0 0 0 0 0 0 5.7084 0.6436 2.9725 C 0 0 0 0 0 0 4.5622 0.8773 2.1610 O 0 0 0 0 0 0 1.1651 5.9718 -10.4409 H 0 0 0 0 0 0 -0.6916 6.7937 -9.0023 H 0 0 0 0 0 0 -0.2985 8.6431 -7.3960 H 0 0 0 0 0 0 3.8217 8.8657 -8.6723 H 0 0 0 0 0 0 3.4207 7.0094 -10.2743 H 0 0 0 0 0 0 1.1246 10.2582 -6.3949 H 0 0 0 0 0 0 2.3505 10.8985 -7.4726 H 0 0 0 0 0 0 3.4428 8.6966 -6.0835 H 0 0 0 0 0 0 4.6988 8.8917 -4.4827 H 0 0 0 0 0 0 6.0520 9.4633 -1.4456 H 0 0 0 0 0 0 7.1064 9.6617 -2.8434 H 0 0 0 0 0 0 8.0144 4.7015 -2.3484 H 0 0 0 0 0 0 7.3513 2.4736 -3.1291 H 0 0 0 0 0 0 3.6150 4.0922 -4.5840 H 0 0 0 0 0 0 4.2791 6.3202 -3.8183 H 0 0 0 0 0 0 4.2174 1.8694 -4.9336 H 0 0 0 0 0 0 3.0378 0.3886 -2.1129 H 0 0 0 0 0 0 2.6801 0.6303 0.3535 H 0 0 0 0 0 0 7.2983 0.6022 -1.5202 H 0 0 0 0 0 0 7.7874 1.2709 3.0277 H 0 0 0 0 0 0 6.7064 2.4758 2.3469 H 0 0 0 0 0 0 5.9149 -0.4265 3.0237 H 0 0 0 0 0 0 5.4974 0.9809 3.9874 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 37 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03336657 > -54.118 > 6.282e-05 > 1 $$$$ ZINC03341362 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.8647 -1.9072 -1.3561 C 0 0 0 0 0 0 6.4898 -1.2902 -0.0926 C 0 0 1 0 0 0 6.0468 -1.7630 0.7845 H 0 0 0 0 0 0 7.9851 -1.6307 -0.0113 C 0 0 0 0 0 0 8.3762 -2.7891 -0.0827 O 0 0 0 0 0 0 8.8495 -0.6339 0.1353 N 0 0 0 0 0 0 6.1623 0.5103 -0.0074 S 0 0 0 0 0 0 4.4503 0.5052 0.4285 C 0 0 0 0 0 0 3.7952 -0.5077 1.0028 N 0 0 0 0 0 0 2.4795 -0.0871 1.1435 N 0 0 0 0 0 0 2.4235 1.1611 0.6622 C 0 0 0 0 0 0 3.6321 1.5473 0.2144 N 0 0 0 0 0 0 3.9621 2.7749 -0.4004 C 0 0 0 0 0 0 3.4407 3.0872 -1.6725 C 0 0 0 0 0 0 3.7578 4.3185 -2.2747 C 0 0 0 0 0 0 4.5930 5.2387 -1.6112 C 0 0 0 0 0 0 5.1222 4.9344 -0.3320 C 0 0 0 0 0 0 4.7980 3.6986 0.2621 C 0 0 0 0 0 0 5.9430 5.7737 0.3884 O 0 0 0 0 0 0 6.3053 7.0184 -0.1920 C 0 0 0 0 0 0 1.1901 1.9423 0.6408 C 0 0 0 0 0 0 1.1632 3.2840 1.0860 C 0 0 0 0 0 0 -0.0389 4.0206 1.0606 C 0 0 0 0 0 0 -1.2237 3.4166 0.5945 C 0 0 0 0 0 0 -1.1960 2.0782 0.1564 C 0 0 0 0 0 0 0.0027 1.3424 0.1732 C 0 0 0 0 0 0 -2.6949 1.2957 -0.4331 S 0 0 0 0 0 0 -3.7089 2.3364 -0.6562 O 0 0 0 0 0 0 -2.3326 0.3520 -1.5000 O 0 0 0 0 0 0 -3.2066 0.3625 0.9305 N 0 0 0 0 0 0 -3.7677 1.0761 2.0828 C 0 0 0 0 0 0 -2.4682 -0.8642 1.2563 C 0 0 0 0 0 0 4.7829 -1.7790 -1.3697 H 0 0 0 0 0 0 6.2695 -1.4515 -2.2599 H 0 0 0 0 0 0 6.0603 -2.9792 -1.4106 H 0 0 0 0 0 0 8.4909 0.3086 0.1780 H 0 0 0 0 0 0 9.8319 -0.8454 0.1869 H 0 0 0 0 0 0 2.7981 2.3879 -2.1891 H 0 0 0 0 0 0 3.3591 4.5589 -3.2499 H 0 0 0 0 0 0 4.8127 6.1725 -2.1065 H 0 0 0 0 0 0 5.1996 3.4633 1.2373 H 0 0 0 0 0 0 6.9606 7.5573 0.4923 H 0 0 0 0 0 0 6.8491 6.8793 -1.1274 H 0 0 0 0 0 0 5.4303 7.6446 -0.3715 H 0 0 0 0 0 0 2.0653 3.7519 1.4544 H 0 0 0 0 0 0 -0.0529 5.0467 1.4000 H 0 0 0 0 0 0 -2.1523 3.9692 0.5691 H 0 0 0 0 0 0 0.0030 0.3180 -0.1723 H 0 0 0 0 0 0 -4.4959 1.8171 1.7500 H 0 0 0 0 0 0 -4.2783 0.3865 2.7554 H 0 0 0 0 0 0 -2.9800 1.5900 2.6341 H 0 0 0 0 0 0 -1.5218 -0.6270 1.7428 H 0 0 0 0 0 0 -3.0529 -1.5026 1.9189 H 0 0 0 0 0 0 -2.2573 -1.4331 0.3496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03341362 > 2_S_7_4_1_3 > -24.0851 > 0.000116983 > 1 > 2_S_7_4_1_3 $$$$ ZINC03342986 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 1.6619 14.2583 -1.7334 C 0 0 0 0 0 0 2.7558 13.8731 -2.7430 C 0 0 0 0 0 0 2.9382 14.9834 -3.7871 C 0 0 0 0 0 0 4.1082 13.5405 -2.0699 C 0 0 0 0 0 0 4.0504 12.4294 -1.1360 N 0 0 0 0 0 0 4.0515 11.0925 -1.5388 C 0 0 0 0 0 0 3.9881 10.0719 -0.6326 C 0 0 0 0 0 0 3.9534 10.3642 0.8125 C 0 0 0 0 0 0 3.9319 9.5193 1.7116 O 0 0 0 0 0 0 3.9523 11.7086 1.1427 N 0 0 0 0 0 0 3.9207 11.9614 2.1178 H 0 0 0 0 0 0 3.9903 12.7571 0.2423 C 0 0 0 0 0 0 3.9693 13.9044 0.6783 O 0 0 0 0 0 0 4.0150 8.7119 -1.0144 N 0 0 0 0 0 0 5.3290 8.1713 -1.4210 C 0 0 0 0 0 0 5.3464 7.2480 -2.6689 C 0 0 0 0 0 0 4.6503 7.8467 -3.9015 C 0 0 0 0 0 0 6.7904 6.8568 -3.0140 C 0 0 0 0 0 0 2.9251 7.9600 -0.7237 C 0 0 0 0 0 0 1.8079 8.4419 -0.5348 O 0 0 0 0 0 0 3.0327 6.4517 -0.4997 C 0 0 0 0 0 0 2.4488 6.1365 1.8918 C 0 0 0 0 0 0 1.2466 4.8149 0.1438 C 0 0 0 0 0 0 -0.1635 4.8681 0.7098 C 0 0 0 0 0 0 -0.6606 3.6216 1.0972 N 0 0 0 0 0 0 -0.1363 2.7703 0.9720 H 0 0 0 0 0 0 -1.8745 3.4684 1.6461 C 0 0 0 0 0 0 -2.2922 2.3674 1.9863 O 0 0 0 0 0 0 -2.6672 4.7325 1.8174 C 0 0 0 0 0 0 -3.9593 4.7189 2.3823 C 0 0 0 0 0 0 -4.6744 5.9235 2.5256 C 0 0 0 0 0 0 -4.0992 7.1381 2.1045 C 0 0 0 0 0 0 -2.8085 7.1542 1.5402 C 0 0 0 0 0 0 -2.0830 5.9542 1.3928 C 0 0 0 0 0 0 -0.7952 5.9948 0.8312 N 0 0 0 0 0 0 4.1003 10.8329 -2.9017 N 0 0 0 0 0 0 1.9672 15.1111 -1.1254 H 0 0 0 0 0 0 0.7341 14.5277 -2.2390 H 0 0 0 0 0 0 1.4307 13.4354 -1.0575 H 0 0 0 0 0 0 2.4057 12.9876 -3.2742 H 0 0 0 0 0 0 3.6751 14.7041 -4.5407 H 0 0 0 0 0 0 2.0035 15.1948 -4.3078 H 0 0 0 0 0 0 3.2745 15.9119 -3.3237 H 0 0 0 0 0 0 4.5275 14.4121 -1.5639 H 0 0 0 0 0 0 4.8628 13.2642 -2.8067 H 0 0 0 0 0 0 6.0049 9.0076 -1.6149 H 0 0 0 0 0 0 5.7725 7.6542 -0.5683 H 0 0 0 0 0 0 4.8416 6.3133 -2.4382 H 0 0 0 0 0 0 5.1699 8.7371 -4.2575 H 0 0 0 0 0 0 4.6491 7.1341 -4.7279 H 0 0 0 0 0 0 3.6094 8.1051 -3.7068 H 0 0 0 0 0 0 7.2867 6.3725 -2.1720 H 0 0 0 0 0 0 6.8243 6.1605 -3.8534 H 0 0 0 0 0 0 7.3868 7.7279 -3.2897 H 0 0 0 0 0 0 4.0210 6.1524 -0.1490 H 0 0 0 0 0 0 2.8624 5.9765 -1.4656 H 0 0 0 0 0 0 3.1968 5.3713 2.1042 H 0 0 0 0 0 0 2.8948 7.1084 2.1075 H 0 0 0 0 0 0 1.6245 6.0087 2.5951 H 0 0 0 0 0 0 1.7889 3.9365 0.4980 H 0 0 0 0 0 0 1.1453 4.7156 -0.9379 H 0 0 0 0 0 0 -4.4034 3.7866 2.7044 H 0 0 0 0 0 0 -5.6657 5.9153 2.9572 H 0 0 0 0 0 0 -4.6521 8.0604 2.2141 H 0 0 0 0 0 0 -2.3842 8.0955 1.2207 H 0 0 0 0 0 0 4.1238 9.8962 -3.2769 H 0 0 0 0 0 0 4.0864 11.5820 -3.5808 H 0 0 0 0 0 0 1.9842 6.0639 0.4803 N 0 3 2 0 0 0 1.3009 6.8169 0.3702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 68 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 68 1 0 0 0 24 35 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03342986 > 68_R_21_23_22_69 > -26.1383 > 7.53646e-05 > 1 > 68_R_21_23_22_69 $$$$ ZINC03342986 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 1.4786 14.1751 -1.5781 C 0 0 0 0 0 0 2.4512 13.7908 -2.7053 C 0 0 0 0 0 0 2.4942 14.8900 -3.7758 C 0 0 0 0 0 0 3.8778 13.4832 -2.1928 C 0 0 0 0 0 0 3.9456 12.3834 -1.2465 N 0 0 0 0 0 0 3.9174 11.0416 -1.6318 C 0 0 0 0 0 0 3.9765 10.0320 -0.7133 C 0 0 0 0 0 0 4.1074 10.3410 0.7222 C 0 0 0 0 0 0 4.2035 9.5077 1.6269 O 0 0 0 0 0 0 4.1267 11.6894 1.0356 N 0 0 0 0 0 0 4.2077 11.9524 2.0051 H 0 0 0 0 0 0 4.0437 12.7272 0.1257 C 0 0 0 0 0 0 4.0575 13.8796 0.5487 O 0 0 0 0 0 0 3.9721 8.6686 -1.0803 N 0 0 0 0 0 0 5.2446 8.1289 -1.6033 C 0 0 0 0 0 0 5.1510 7.1962 -2.8408 C 0 0 0 0 0 0 4.3354 7.7798 -4.0053 C 0 0 0 0 0 0 6.5589 6.8137 -3.3191 C 0 0 0 0 0 0 2.9170 7.9182 -0.6779 C 0 0 0 0 0 0 1.8252 8.4063 -0.3870 O 0 0 0 0 0 0 3.0519 6.4093 -0.4676 C 0 0 0 0 0 0 2.6028 6.2223 1.9809 C 0 0 0 0 0 0 1.4985 4.6498 0.4165 C 0 0 0 0 0 0 0.0387 4.7449 0.8099 C 0 0 0 0 0 0 -0.5319 3.6441 1.2567 N 0 0 0 0 0 0 -3.3284 2.6634 2.2285 H 0 0 0 0 0 0 -1.8249 3.7165 1.6064 C 0 0 0 0 0 0 -2.4061 2.5725 2.0583 O 0 0 0 0 0 0 -2.5397 4.9257 1.5117 C 0 0 0 0 0 0 -3.9016 5.0487 1.8726 C 0 0 0 0 0 0 -4.5462 6.2945 1.7511 C 0 0 0 0 0 0 -3.8376 7.4122 1.2736 C 0 0 0 0 0 0 -2.4811 7.2827 0.9184 C 0 0 0 0 0 0 -1.8221 6.0467 1.0311 C 0 0 0 0 0 0 -0.5195 5.9442 0.6928 N 0 0 0 0 0 0 3.8082 10.7648 -2.9879 N 0 0 0 0 0 0 1.8419 15.0389 -1.0196 H 0 0 0 0 0 0 0.4942 14.4267 -1.9736 H 0 0 0 0 0 0 1.3402 13.3576 -0.8708 H 0 0 0 0 0 0 2.0533 12.8943 -3.1817 H 0 0 0 0 0 0 3.1411 14.6101 -4.6078 H 0 0 0 0 0 0 1.5020 15.0834 -4.1851 H 0 0 0 0 0 0 2.8701 15.8283 -3.3656 H 0 0 0 0 0 0 4.3423 14.3659 -1.7494 H 0 0 0 0 0 0 4.5440 13.2065 -3.0104 H 0 0 0 0 0 0 5.8950 8.9667 -1.8660 H 0 0 0 0 0 0 5.7680 7.6207 -0.7916 H 0 0 0 0 0 0 4.6787 6.2592 -2.5567 H 0 0 0 0 0 0 4.8068 8.6761 -4.4101 H 0 0 0 0 0 0 4.2674 7.0635 -4.8257 H 0 0 0 0 0 0 3.3134 8.0235 -3.7150 H 0 0 0 0 0 0 7.1371 6.3405 -2.5245 H 0 0 0 0 0 0 6.5186 6.1105 -4.1523 H 0 0 0 0 0 0 7.1187 7.6872 -3.6570 H 0 0 0 0 0 0 4.0702 6.1124 -0.2154 H 0 0 0 0 0 0 2.7873 5.9420 -1.4160 H 0 0 0 0 0 0 3.4858 5.6199 2.1988 H 0 0 0 0 0 0 2.8623 7.2706 2.1323 H 0 0 0 0 0 0 1.8351 5.9771 2.7167 H 0 0 0 0 0 0 2.0176 3.8870 0.9999 H 0 0 0 0 0 0 1.5231 4.3291 -0.6253 H 0 0 0 0 0 0 -4.4685 4.2086 2.2441 H 0 0 0 0 0 0 -5.5895 6.3968 2.0248 H 0 0 0 0 0 0 -4.3360 8.3676 1.1807 H 0 0 0 0 0 0 -1.9424 8.1433 0.5511 H 0 0 0 0 0 0 3.7962 9.8226 -3.3499 H 0 0 0 0 0 0 3.7029 11.5035 -3.6699 H 0 0 0 0 0 0 2.1110 5.9831 0.6005 N 0 3 2 0 0 0 1.2826 6.5780 0.4866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 68 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 68 1 0 0 0 24 35 2 0 0 0 24 25 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03342986 > 68_R_21_23_22_69 > -125.959 > 9.51099e-05 > 1 > 68_R_21_23_22_69 $$$$ ZINC03342986 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 0.4744 12.6664 -0.1475 C 0 0 0 0 0 0 0.6793 12.1565 -1.5838 C 0 0 0 0 0 0 -0.3490 12.7907 -2.5300 C 0 0 0 0 0 0 2.1152 12.3963 -2.1083 C 0 0 0 0 0 0 3.1491 11.7484 -1.3198 N 0 0 0 0 0 0 3.4307 10.3847 -1.4030 C 0 0 0 0 0 0 4.4025 9.8064 -0.6304 C 0 0 0 0 0 0 5.1527 10.6063 0.3461 C 0 0 0 0 0 0 6.0007 10.1717 1.1236 O 0 0 0 0 0 0 4.8290 11.9527 0.3726 N 0 0 0 0 0 0 5.3241 12.5412 1.0253 H 0 0 0 0 0 0 3.8678 12.5667 -0.4099 C 0 0 0 0 0 0 3.6740 13.7702 -0.2681 O 0 0 0 0 0 0 4.5908 8.4114 -0.6033 N 0 0 0 0 0 0 5.8771 7.8605 -1.0696 C 0 0 0 0 0 0 5.8395 7.3852 -2.5399 C 0 0 0 0 0 0 5.9151 8.5585 -3.5316 C 0 0 0 0 0 0 6.9867 6.4025 -2.8160 C 0 0 0 0 0 0 3.6550 7.6632 0.0267 C 0 0 0 0 0 0 2.6441 8.1478 0.5421 O 0 0 0 0 0 0 3.7770 6.1348 0.0986 C 0 0 0 0 0 0 2.5501 4.2471 1.1638 C 0 0 0 0 0 0 1.4768 5.5483 -0.6598 C 0 0 0 0 0 0 0.1217 5.9793 -0.1345 C 0 0 0 0 0 0 -0.7647 5.0784 0.1533 N 0 0 0 0 0 0 0.7017 8.0349 -0.1325 H 0 0 0 0 0 0 -2.0048 5.5120 0.6480 C 0 0 0 0 0 0 -2.9105 4.7339 0.9381 O 0 0 0 0 0 0 -2.2187 7.0020 0.8447 C 0 0 0 0 0 0 -3.4304 7.5228 1.3483 C 0 0 0 0 0 0 -3.5811 8.9137 1.5208 C 0 0 0 0 0 0 -2.5252 9.7883 1.1942 C 0 0 0 0 0 0 -1.3126 9.2782 0.6914 C 0 0 0 0 0 0 -1.1663 7.8878 0.5162 C 0 0 0 0 0 0 -0.0333 7.3499 0.0402 N 0 0 0 0 0 0 2.6830 9.6250 -2.3037 N 0 0 0 0 0 0 0.7082 13.7293 -0.0695 H 0 0 0 0 0 0 -0.5574 12.5322 0.1785 H 0 0 0 0 0 0 1.1087 12.1368 0.5633 H 0 0 0 0 0 0 0.4858 11.0839 -1.5770 H 0 0 0 0 0 0 -0.2499 12.4038 -3.5446 H 0 0 0 0 0 0 -1.3690 12.5867 -2.2017 H 0 0 0 0 0 0 -0.2293 13.8742 -2.5767 H 0 0 0 0 0 0 2.3376 13.4621 -2.1865 H 0 0 0 0 0 0 2.2397 12.0174 -3.1228 H 0 0 0 0 0 0 6.6693 8.6042 -0.9612 H 0 0 0 0 0 0 6.1969 7.0497 -0.4135 H 0 0 0 0 0 0 4.9083 6.8499 -2.7261 H 0 0 0 0 0 0 6.8493 9.1112 -3.4189 H 0 0 0 0 0 0 5.8743 8.2047 -4.5628 H 0 0 0 0 0 0 5.1039 9.2708 -3.4064 H 0 0 0 0 0 0 6.9318 5.5258 -2.1701 H 0 0 0 0 0 0 6.9644 6.0458 -3.8469 H 0 0 0 0 0 0 7.9596 6.8700 -2.6545 H 0 0 0 0 0 0 4.5129 5.9058 0.8712 H 0 0 0 0 0 0 4.1397 5.7077 -0.8366 H 0 0 0 0 0 0 2.9842 3.4793 0.5213 H 0 0 0 0 0 0 3.1685 4.3305 2.0588 H 0 0 0 0 0 0 1.5647 3.9018 1.4826 H 0 0 0 0 0 0 1.4083 4.5605 -1.1206 H 0 0 0 0 0 0 1.7674 6.2298 -1.4613 H 0 0 0 0 0 0 -4.2477 6.8624 1.6037 H 0 0 0 0 0 0 -4.5105 9.3106 1.9058 H 0 0 0 0 0 0 -2.6488 10.8535 1.3306 H 0 0 0 0 0 0 -0.5129 9.9625 0.4480 H 0 0 0 0 0 0 3.2092 8.9617 -2.8547 H 0 0 0 0 0 0 2.0536 10.1622 -2.8870 H 0 0 0 0 0 0 2.4576 5.5483 0.4582 N 0 3 2 0 0 0 2.0748 6.2252 1.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 68 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 68 1 0 0 0 24 35 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 26 35 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03342986 > 68_R_21_23_22_69 > -14.4537 > 7.1355e-05 > 1 > 68_R_21_23_22_69 $$$$ ZINC03343938 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.7890 -1.4793 1.9453 C 0 0 0 0 0 0 -1.6558 -0.1157 2.5943 C 0 0 0 0 0 0 -0.9398 0.2340 3.6656 C 0 0 0 0 0 0 -1.1609 1.6490 3.9317 C 0 0 0 0 0 0 -0.7540 2.3195 4.8814 O 0 0 0 0 0 0 -1.9764 2.0694 2.9351 N 0 0 0 0 0 0 -2.2870 0.9928 2.0910 N 0 0 0 0 0 0 -2.2475 1.3466 0.6738 C 0 0 0 0 0 0 -2.6413 3.3290 2.8516 C 0 0 0 0 0 0 -1.9488 4.5321 3.1203 C 0 0 0 0 0 0 -2.6068 5.7729 3.0138 C 0 0 0 0 0 0 -3.9618 5.8227 2.6347 C 0 0 0 0 0 0 -4.6591 4.6301 2.3632 C 0 0 0 0 0 0 -4.0015 3.3890 2.4698 C 0 0 0 0 0 0 -0.1776 -0.6275 4.4528 N 0 0 0 0 0 0 1.0922 -0.3968 4.8304 C 0 0 0 0 0 0 1.7731 0.5256 4.3826 O 0 0 0 0 0 0 1.7244 -1.3758 5.8239 C 0 0 0 0 0 0 0.6974 -2.0732 6.5081 O 0 0 0 0 0 0 0.9613 -3.1769 7.2034 C 0 0 0 0 0 0 2.0818 -3.6407 7.4033 O 0 0 0 0 0 0 -0.3407 -3.8489 7.6651 C 0 0 1 0 0 0 -0.0581 -4.5816 8.4211 H 0 0 0 0 0 0 -1.3410 -2.8815 8.3448 C 0 0 0 0 0 0 -2.5973 -3.5138 8.8634 C 0 0 0 0 0 0 -3.8343 -3.3354 8.3477 C 0 0 0 0 0 0 -4.7469 -4.0804 9.0677 N 0 0 0 0 0 0 -5.7352 -4.0805 8.8590 H 0 0 0 0 0 0 -4.1422 -4.7803 10.0903 C 0 0 0 0 0 0 -2.7601 -4.4348 9.9855 C 0 0 0 0 0 0 -1.8808 -5.0161 10.9298 C 0 0 0 0 0 0 -2.3529 -5.8973 11.9246 C 0 0 0 0 0 0 -3.7226 -6.2182 11.9991 C 0 0 0 0 0 0 -4.6255 -5.6567 11.0775 C 0 0 0 0 0 0 -0.9448 -4.6354 6.5811 N 0 0 0 0 0 0 -1.5411 -4.1654 5.4821 C 0 0 0 0 0 0 -1.6126 -2.9873 5.1611 O 0 0 0 0 0 0 -2.0577 -5.1075 4.7173 N 0 0 0 0 0 0 -2.1452 -2.2046 2.6761 H 0 0 0 0 0 0 -0.8207 -1.8148 1.5737 H 0 0 0 0 0 0 -2.4963 -1.4657 1.1165 H 0 0 0 0 0 0 -1.8547 0.5281 0.0705 H 0 0 0 0 0 0 -3.2505 1.5748 0.3135 H 0 0 0 0 0 0 -1.6136 2.2160 0.4918 H 0 0 0 0 0 0 -0.9083 4.5076 3.4131 H 0 0 0 0 0 0 -2.0695 6.6856 3.2268 H 0 0 0 0 0 0 -4.4662 6.7752 2.5564 H 0 0 0 0 0 0 -5.7002 4.6664 2.0772 H 0 0 0 0 0 0 -4.5485 2.4795 2.2686 H 0 0 0 0 0 0 -0.6394 -1.4746 4.7852 H 0 0 0 0 0 0 2.3690 -2.0599 5.2689 H 0 0 0 0 0 0 2.3453 -0.8295 6.5354 H 0 0 0 0 0 0 -0.8536 -2.3816 9.1826 H 0 0 0 0 0 0 -1.6260 -2.0839 7.6570 H 0 0 0 0 0 0 -4.0495 -2.7041 7.4960 H 0 0 0 0 0 0 -0.8290 -4.7753 10.8887 H 0 0 0 0 0 0 -1.6606 -6.3255 12.6352 H 0 0 0 0 0 0 -4.0801 -6.8916 12.7644 H 0 0 0 0 0 0 -5.6768 -5.8968 11.1318 H 0 0 0 0 0 0 -0.9148 -5.6295 6.7231 H 0 0 0 0 0 0 -2.0354 -6.0824 4.9576 H 0 0 0 0 0 0 -2.5217 -4.7900 3.8812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 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 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03343938 > 22_R_35_20_24_23 > -63.3956 > 0.000116893 > 1 > 22_R_35_20_24_23 $$$$ ZINC03345168 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.2659 2.4728 2.7034 C 0 0 0 0 0 0 2.0401 3.3706 2.4515 C 0 0 0 0 0 0 2.5061 4.2543 0.1479 C 0 0 0 0 0 0 1.2165 4.5958 -0.5791 C 0 0 0 0 0 0 1.3481 5.6399 -1.4960 N 0 0 0 0 0 0 2.2322 6.1143 -1.6464 H 0 0 0 0 0 0 0.3077 6.1554 -2.1637 C 0 0 0 0 0 0 0.4346 7.1125 -2.9213 O 0 0 0 0 0 0 -1.0113 5.4852 -1.9047 C 0 0 0 0 0 0 -2.1862 5.8963 -2.5673 C 0 0 0 0 0 0 -3.4060 5.2457 -2.3000 C 0 0 0 0 0 0 -3.4507 4.1870 -1.3725 C 0 0 0 0 0 0 -2.2786 3.7756 -0.7080 C 0 0 0 0 0 0 -1.0512 4.4198 -0.9669 C 0 0 0 0 0 0 0.1048 3.9956 -0.2869 N 0 0 0 0 0 0 3.3410 5.4937 2.1675 C 0 0 0 0 0 0 3.0106 6.9033 1.6756 C 0 0 0 0 0 0 1.8333 7.1083 1.3832 O 0 0 0 0 0 0 3.9894 7.8146 1.4836 N 0 0 0 0 0 0 5.3250 7.6692 2.0747 C 0 0 0 0 0 0 3.7706 8.8772 0.5817 C 0 0 0 0 0 0 3.7979 10.1859 0.9724 C 0 0 0 0 0 0 3.5970 11.2214 0.0587 N 0 0 0 0 0 0 3.3055 10.9307 -1.2975 C 0 0 0 0 0 0 3.0585 11.7821 -2.1455 O 0 0 0 0 0 0 3.3121 9.5993 -1.6766 N 0 0 0 0 0 0 3.1052 9.4144 -2.6473 H 0 0 0 0 0 0 3.5531 8.5266 -0.8348 C 0 0 0 0 0 0 3.5677 7.3793 -1.2952 O 0 0 0 0 0 0 3.6265 12.6211 0.4421 C 0 0 0 0 0 0 2.4034 13.0999 1.2140 C 0 0 0 0 0 0 2.5689 14.0239 2.2674 C 0 0 0 0 0 0 1.4537 14.4726 3.0013 C 0 0 0 0 0 0 0.1652 14.0035 2.6827 C 0 0 0 0 0 0 -0.0081 13.0891 1.6265 C 0 0 0 0 0 0 1.1067 12.6395 0.8928 C 0 0 0 0 0 0 3.9731 10.5310 2.3088 N 0 0 0 0 0 0 2.9874 1.6193 3.3239 H 0 0 0 0 0 0 3.6840 2.0691 1.7811 H 0 0 0 0 0 0 4.0615 2.9992 3.2317 H 0 0 0 0 0 0 1.6445 3.7161 3.4084 H 0 0 0 0 0 0 1.2394 2.7824 1.9987 H 0 0 0 0 0 0 2.7366 3.2015 -0.0195 H 0 0 0 0 0 0 3.3392 4.8147 -0.2803 H 0 0 0 0 0 0 -2.1527 6.7086 -3.2808 H 0 0 0 0 0 0 -4.3076 5.5583 -2.8086 H 0 0 0 0 0 0 -4.3886 3.6887 -1.1721 H 0 0 0 0 0 0 -2.3323 2.9599 -0.0014 H 0 0 0 0 0 0 3.2859 5.5066 3.2571 H 0 0 0 0 0 0 4.3482 5.1809 1.8901 H 0 0 0 0 0 0 5.9022 6.9053 1.5520 H 0 0 0 0 0 0 5.8991 8.5952 2.0068 H 0 0 0 0 0 0 5.2709 7.4052 3.1321 H 0 0 0 0 0 0 4.5334 12.7344 1.0376 H 0 0 0 0 0 0 3.7827 13.2436 -0.4402 H 0 0 0 0 0 0 3.5513 14.4001 2.5154 H 0 0 0 0 0 0 1.5846 15.1846 3.8039 H 0 0 0 0 0 0 -0.6914 14.3547 3.2403 H 0 0 0 0 0 0 -0.9988 12.7406 1.3721 H 0 0 0 0 0 0 0.9547 11.9502 0.0753 H 0 0 0 0 0 0 3.8432 9.8347 3.0262 H 0 0 0 0 0 0 3.6518 11.4508 2.5911 H 0 0 0 0 0 0 2.3347 4.5542 1.6004 N 0 3 2 0 0 0 1.4910 5.1267 1.6077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 63 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 63 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03345168 > 63_R_16_3_2_64 > -25.4863 > 8.53984e-05 > 1 > 63_R_16_3_2_64 $$$$ ZINC03345168 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.3463 2.2069 1.3513 C 0 0 0 0 0 0 3.0018 2.9201 1.5888 C 0 0 0 0 0 0 2.7383 4.2725 -0.5080 C 0 0 0 0 0 0 1.2636 4.4630 -0.8071 C 0 0 0 0 0 0 0.4300 3.5316 -0.4592 N 0 0 0 0 0 0 1.5888 6.4213 -1.5940 H 0 0 0 0 0 0 -0.9336 3.7409 -0.7163 C 0 0 0 0 0 0 -1.7934 2.9086 -0.4365 O 0 0 0 0 0 0 -1.3530 5.0572 -1.3431 C 0 0 0 0 0 0 -2.7062 5.3604 -1.6068 C 0 0 0 0 0 0 -3.0504 6.5997 -2.1831 C 0 0 0 0 0 0 -2.0477 7.5387 -2.4975 C 0 0 0 0 0 0 -0.6948 7.2445 -2.2387 C 0 0 0 0 0 0 -0.3527 6.0045 -1.6632 C 0 0 0 0 0 0 0.9199 5.6756 -1.3905 N 0 0 0 0 0 0 3.9408 5.2384 1.4644 C 0 0 0 0 0 0 3.3429 6.6443 1.3943 C 0 0 0 0 0 0 2.1221 6.7192 1.5208 O 0 0 0 0 0 0 4.1230 7.7142 1.1224 N 0 0 0 0 0 0 5.5881 7.6586 1.2072 C 0 0 0 0 0 0 3.5291 8.9020 0.6444 C 0 0 0 0 0 0 3.6136 10.0841 1.3280 C 0 0 0 0 0 0 3.0593 11.2600 0.8145 N 0 0 0 0 0 0 2.3750 11.2427 -0.4253 C 0 0 0 0 0 0 1.8588 12.2316 -0.9367 O 0 0 0 0 0 0 2.3142 10.0400 -1.1048 N 0 0 0 0 0 0 1.8399 10.0690 -1.9935 H 0 0 0 0 0 0 2.8531 8.8424 -0.6672 C 0 0 0 0 0 0 2.7367 7.8336 -1.3737 O 0 0 0 0 0 0 3.0415 12.5355 1.5079 C 0 0 0 0 0 0 1.7038 12.9228 2.1265 C 0 0 0 0 0 0 1.2773 14.2666 2.0826 C 0 0 0 0 0 0 0.0479 14.6406 2.6590 C 0 0 0 0 0 0 -0.7601 13.6734 3.2863 C 0 0 0 0 0 0 -0.3379 12.3313 3.3379 C 0 0 0 0 0 0 0.8913 11.9566 2.7614 C 0 0 0 0 0 0 4.2216 10.1341 2.5793 N 0 0 0 0 0 0 4.3372 1.2206 1.8183 H 0 0 0 0 0 0 4.5531 2.0521 0.2921 H 0 0 0 0 0 0 5.1859 2.7523 1.7831 H 0 0 0 0 0 0 2.8306 3.0171 2.6623 H 0 0 0 0 0 0 2.1860 2.2965 1.2185 H 0 0 0 0 0 0 3.0768 3.3374 -0.9563 H 0 0 0 0 0 0 3.3178 5.0623 -0.9891 H 0 0 0 0 0 0 -3.4849 4.6486 -1.3698 H 0 0 0 0 0 0 -4.0874 6.8302 -2.3849 H 0 0 0 0 0 0 -2.3210 8.4864 -2.9397 H 0 0 0 0 0 0 0.0611 7.9745 -2.4878 H 0 0 0 0 0 0 4.1829 5.0403 2.5096 H 0 0 0 0 0 0 4.8608 5.1392 0.8879 H 0 0 0 0 0 0 6.0058 7.0894 0.3757 H 0 0 0 0 0 0 6.0356 8.6530 1.1568 H 0 0 0 0 0 0 5.9203 7.2062 2.1431 H 0 0 0 0 0 0 3.8194 12.5264 2.2679 H 0 0 0 0 0 0 3.3634 13.2821 0.7781 H 0 0 0 0 0 0 1.8868 15.0174 1.6001 H 0 0 0 0 0 0 -0.2766 15.6706 2.6178 H 0 0 0 0 0 0 -1.7037 13.9622 3.7269 H 0 0 0 0 0 0 -0.9594 11.5909 3.8202 H 0 0 0 0 0 0 1.2038 10.9245 2.8102 H 0 0 0 0 0 0 4.4887 9.2952 3.0719 H 0 0 0 0 0 0 4.1172 10.9496 3.1695 H 0 0 0 0 0 0 2.9251 4.2712 0.9702 N 0 3 2 0 0 0 2.0521 4.6845 1.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 63 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 63 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03345168 > 63_R_16_3_2_64 > -12.9877 > 9.42846e-05 > 1 > 63_R_16_3_2_64 $$$$ ZINC03345168 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.4189 2.3466 1.7462 C 0 0 0 0 0 0 2.2208 3.3046 1.6062 C 0 0 0 0 0 0 2.7183 4.4969 -0.5368 C 0 0 0 0 0 0 1.3493 4.4846 -1.1857 C 0 0 0 0 0 0 1.2671 3.9359 -2.3818 N 0 0 0 0 0 0 -0.8303 3.5223 -4.6471 H 0 0 0 0 0 0 0.0686 3.9380 -2.9825 C 0 0 0 0 0 0 -0.0016 3.3810 -4.2219 O 0 0 0 0 0 0 -1.0623 4.4901 -2.3521 C 0 0 0 0 0 0 -2.3448 4.5124 -2.9477 C 0 0 0 0 0 0 -3.4273 5.0848 -2.2528 C 0 0 0 0 0 0 -3.2330 5.6308 -0.9709 C 0 0 0 0 0 0 -1.9542 5.5991 -0.3818 C 0 0 0 0 0 0 -0.8614 5.0335 -1.0612 C 0 0 0 0 0 0 0.3531 5.0009 -0.4740 N 0 0 0 0 0 0 3.5721 5.4163 1.6329 C 0 0 0 0 0 0 3.1890 6.8870 1.4774 C 0 0 0 0 0 0 1.9884 7.1295 1.3781 O 0 0 0 0 0 0 4.1433 7.8401 1.3911 N 0 0 0 0 0 0 5.5392 7.5969 1.7750 C 0 0 0 0 0 0 3.8256 9.0774 0.7946 C 0 0 0 0 0 0 3.8888 10.2575 1.4821 C 0 0 0 0 0 0 3.6020 11.4753 0.8588 N 0 0 0 0 0 0 3.2059 11.5035 -0.5014 C 0 0 0 0 0 0 2.9212 12.5316 -1.1090 O 0 0 0 0 0 0 3.1697 10.2988 -1.1800 N 0 0 0 0 0 0 2.9040 10.3412 -2.1515 H 0 0 0 0 0 0 3.4678 9.0614 -0.6359 C 0 0 0 0 0 0 3.4249 8.0563 -1.3506 O 0 0 0 0 0 0 3.5886 12.7614 1.5314 C 0 0 0 0 0 0 2.2077 13.3108 1.8699 C 0 0 0 0 0 0 1.9734 14.6996 1.7926 C 0 0 0 0 0 0 0.7072 15.2256 2.1142 C 0 0 0 0 0 0 -0.3314 14.3658 2.5192 C 0 0 0 0 0 0 -0.1029 12.9791 2.6031 C 0 0 0 0 0 0 1.1631 12.4525 2.2813 C 0 0 0 0 0 0 4.1977 10.2676 2.8397 N 0 0 0 0 0 0 3.1128 1.4323 2.2574 H 0 0 0 0 0 0 3.8251 2.0451 0.7804 H 0 0 0 0 0 0 4.2295 2.7798 2.3331 H 0 0 0 0 0 0 1.8179 3.5269 2.5958 H 0 0 0 0 0 0 1.4127 2.8055 1.0680 H 0 0 0 0 0 0 3.2962 3.6196 -0.8286 H 0 0 0 0 0 0 3.2455 5.3663 -0.9312 H 0 0 0 0 0 0 -2.5219 4.0983 -3.9287 H 0 0 0 0 0 0 -4.4122 5.1085 -2.7036 H 0 0 0 0 0 0 -4.0657 6.0740 -0.4420 H 0 0 0 0 0 0 -1.8096 6.0260 0.5985 H 0 0 0 0 0 0 3.5817 5.1985 2.7017 H 0 0 0 0 0 0 4.5649 5.1943 1.2408 H 0 0 0 0 0 0 6.0480 6.9896 1.0252 H 0 0 0 0 0 0 6.1030 8.5280 1.8571 H 0 0 0 0 0 0 5.6103 7.0943 2.7409 H 0 0 0 0 0 0 4.1951 12.6836 2.4310 H 0 0 0 0 0 0 4.1316 13.4510 0.8808 H 0 0 0 0 0 0 2.7618 15.3691 1.4793 H 0 0 0 0 0 0 0.5320 16.2899 2.0477 H 0 0 0 0 0 0 -1.3027 14.7711 2.7640 H 0 0 0 0 0 0 -0.9011 12.3209 2.9140 H 0 0 0 0 0 0 1.3243 11.3874 2.3517 H 0 0 0 0 0 0 4.2356 9.4126 3.3736 H 0 0 0 0 0 0 4.0392 11.0995 3.3932 H 0 0 0 0 0 0 2.5556 4.5878 0.9350 N 0 3 2 0 0 0 1.6966 5.1495 0.9482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 63 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 63 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03345168 > 63_R_16_3_2_64 > -120.458 > 9.07722e-05 > 1 > 63_R_16_3_2_64 $$$$ ZINC03346847 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 11.9094 -2.6892 1.0418 C 0 0 0 0 0 0 10.5903 -2.5337 1.5410 O 0 0 0 0 0 0 9.5377 -2.9765 0.7662 C 0 0 0 0 0 0 9.7031 -3.6432 -0.4736 C 0 0 0 0 0 0 8.5850 -4.0697 -1.2133 C 0 0 0 0 0 0 7.2847 -3.8377 -0.7277 C 0 0 0 0 0 0 7.1146 -3.1796 0.5079 C 0 0 0 0 0 0 8.2332 -2.7395 1.2582 C 0 0 0 0 0 0 8.1267 -2.0854 2.4684 O 0 0 0 0 0 0 6.8411 -1.6613 2.8941 C 0 0 0 0 0 0 6.0732 -4.3141 -1.5200 C 0 0 0 0 0 0 4.9875 -3.3447 -1.6417 N 0 0 0 0 0 0 5.0973 -2.0633 -2.0197 C 0 0 0 0 0 0 6.1243 -1.5912 -2.4973 O 0 0 0 0 0 0 3.8598 -1.1842 -1.8577 C 0 0 0 0 0 0 2.7243 -1.7391 -0.5407 S 0 0 0 0 0 0 1.5520 -0.4270 -0.6358 C 0 0 0 0 0 0 1.4616 0.4825 -1.6112 N 0 0 0 0 0 0 0.4018 1.3162 -1.2661 N 0 0 0 0 0 0 -0.0704 0.8549 -0.1022 C 0 0 0 0 0 0 0.6129 -0.2291 0.2984 N 0 0 0 0 0 0 0.4128 -0.9995 1.4658 N 0 0 0 0 0 0 -1.2142 1.4677 0.6518 C 0 0 0 0 0 0 -0.8647 1.8956 2.0757 C 0 0 0 0 0 0 -1.4357 1.1750 3.1486 C 0 0 0 0 0 0 -1.1378 1.5116 4.4806 C 0 0 0 0 0 0 -0.2655 2.5782 4.7559 C 0 0 0 0 0 0 0.3072 3.3143 3.7000 C 0 0 0 0 0 0 0.0097 2.9830 2.3502 C 0 0 0 0 0 0 0.5990 3.7529 1.3179 C 0 0 0 0 0 0 1.4683 4.8180 1.6207 C 0 0 0 0 0 0 1.7592 5.1337 2.9596 C 0 0 0 0 0 0 1.1777 4.3834 3.9974 C 0 0 0 0 0 0 12.1664 -3.7417 0.9165 H 0 0 0 0 0 0 12.0411 -2.1672 0.0930 H 0 0 0 0 0 0 12.6148 -2.2608 1.7536 H 0 0 0 0 0 0 10.6816 -3.8380 -0.8829 H 0 0 0 0 0 0 8.7331 -4.5695 -2.1595 H 0 0 0 0 0 0 6.1092 -3.0182 0.8623 H 0 0 0 0 0 0 6.3634 -1.0227 2.1495 H 0 0 0 0 0 0 6.1942 -2.5119 3.1119 H 0 0 0 0 0 0 6.9407 -1.0806 3.8109 H 0 0 0 0 0 0 5.6860 -5.2171 -1.0477 H 0 0 0 0 0 0 6.3853 -4.5985 -2.5262 H 0 0 0 0 0 0 4.0868 -3.6127 -1.2740 H 0 0 0 0 0 0 3.3302 -1.1538 -2.8103 H 0 0 0 0 0 0 4.1866 -0.1661 -1.6413 H 0 0 0 0 0 0 1.1550 -1.6860 1.4885 H 0 0 0 0 0 0 0.5538 -0.3793 2.2525 H 0 0 0 0 0 0 -1.5867 2.3307 0.0991 H 0 0 0 0 0 0 -2.0324 0.7477 0.6651 H 0 0 0 0 0 0 -2.1051 0.3486 2.9556 H 0 0 0 0 0 0 -1.5789 0.9519 5.2929 H 0 0 0 0 0 0 -0.0412 2.8314 5.7820 H 0 0 0 0 0 0 0.4023 3.5488 0.2767 H 0 0 0 0 0 0 1.9125 5.3933 0.8210 H 0 0 0 0 0 0 2.4264 5.9516 3.1903 H 0 0 0 0 0 0 1.4039 4.6340 5.0236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03346847 > 6.44894 > 0.000131139 > 1 $$$$ ZINC03348385 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.5359 1.8968 1.9061 C 0 0 0 0 0 0 -5.2240 1.0351 0.3004 C 0 0 0 0 0 0 -5.9975 2.2603 -0.1783 C 0 0 0 0 0 0 -5.3472 3.2738 -0.4169 O 0 0 0 0 0 0 -7.3329 2.1504 -0.2964 N 0 0 0 0 0 0 -8.2681 3.1368 -0.7237 C 0 0 0 0 0 0 -9.6229 2.9360 -0.3775 C 0 0 0 0 0 0 -10.6086 3.8590 -0.7787 C 0 0 0 0 0 0 -10.2505 4.9883 -1.5387 C 0 0 0 0 0 0 -8.9073 5.1915 -1.9013 C 0 0 0 0 0 0 -7.9202 4.2708 -1.5006 C 0 0 0 0 0 0 -8.5622 6.2702 -2.6411 F 0 0 0 0 0 0 -2.8096 0.4178 0.0411 C 0 0 0 0 0 0 -1.5415 1.1516 -0.3975 C 0 0 0 0 0 0 -1.6712 2.3381 -0.6930 O 0 0 0 0 0 0 -0.3495 0.5131 -0.4036 N 0 0 0 0 0 0 -0.2372 -0.9461 -0.2838 C 0 0 0 0 0 0 0.8386 1.2723 -0.4087 C 0 0 0 0 0 0 1.7451 1.2056 -1.4307 C 0 0 0 0 0 0 2.9373 1.9350 -1.3906 N 0 0 0 0 0 0 3.2475 2.7302 -0.2593 C 0 0 0 0 0 0 4.2741 3.3949 -0.1520 O 0 0 0 0 0 0 2.3232 2.7654 0.7688 N 0 0 0 0 0 0 2.5637 3.3340 1.5657 H 0 0 0 0 0 0 1.1176 2.0858 0.7887 C 0 0 0 0 0 0 0.3830 2.1807 1.7754 O 0 0 0 0 0 0 3.9769 1.8761 -2.4018 C 0 0 0 0 0 0 5.2010 1.0538 -2.0210 C 0 0 0 0 0 0 6.4941 1.5672 -2.2531 C 0 0 0 0 0 0 7.6302 0.8089 -1.9099 C 0 0 0 0 0 0 7.4789 -0.4680 -1.3364 C 0 0 0 0 0 0 6.1905 -0.9869 -1.1056 C 0 0 0 0 0 0 5.0540 -0.2285 -1.4477 C 0 0 0 0 0 0 1.4956 0.4072 -2.5443 N 0 0 0 0 0 0 -2.5259 2.3001 2.0003 H 0 0 0 0 0 0 -4.2220 2.7013 2.1759 H 0 0 0 0 0 0 -3.6477 1.0956 2.6377 H 0 0 0 0 0 0 -5.3157 0.2778 -0.4790 H 0 0 0 0 0 0 -5.6712 0.6221 1.2059 H 0 0 0 0 0 0 -7.7529 1.2786 -0.0099 H 0 0 0 0 0 0 -9.9268 2.0778 0.2049 H 0 0 0 0 0 0 -11.6428 3.7032 -0.5056 H 0 0 0 0 0 0 -11.0026 5.6991 -1.8503 H 0 0 0 0 0 0 -6.9067 4.4632 -1.8167 H 0 0 0 0 0 0 -3.1778 -0.1167 -0.8351 H 0 0 0 0 0 0 -2.6093 -0.3189 0.8196 H 0 0 0 0 0 0 -0.4819 -1.2736 0.7276 H 0 0 0 0 0 0 -0.8934 -1.4599 -0.9879 H 0 0 0 0 0 0 0.7797 -1.2900 -0.4825 H 0 0 0 0 0 0 3.5420 1.4967 -3.3234 H 0 0 0 0 0 0 4.2500 2.9117 -2.6178 H 0 0 0 0 0 0 6.6221 2.5487 -2.6870 H 0 0 0 0 0 0 8.6188 1.2087 -2.0846 H 0 0 0 0 0 0 8.3520 -1.0478 -1.0729 H 0 0 0 0 0 0 6.0770 -1.9671 -0.6658 H 0 0 0 0 0 0 4.0705 -0.6361 -1.2689 H 0 0 0 0 0 0 0.6434 -0.1197 -2.6577 H 0 0 0 0 0 0 2.1698 0.3073 -3.2916 H 0 0 0 0 0 0 -3.8029 1.4129 0.5254 N 0 3 2 0 0 0 -3.6638 2.2300 -0.0742 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 59 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 59 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 59 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03348385 > 59_R_13_2_1_60 > -14.0374 > 6.30351e-05 > 1 > 59_R_13_2_1_60 $$$$ ZINC03350269 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8689 4.5782 3.9103 C 0 0 0 0 0 0 -3.8486 4.3617 2.5101 O 0 0 0 0 0 0 -2.6814 3.6842 2.0788 C 0 0 0 0 0 0 -2.6710 3.6774 0.5443 C 0 0 0 0 0 0 -2.3791 5.0179 -0.0096 N 0 0 0 0 0 0 -3.4691 5.8999 -0.1243 C 0 0 0 0 0 0 -4.4330 5.7271 -1.0782 C 0 0 0 0 0 0 -5.5228 6.5964 -1.1771 N 0 0 0 0 0 0 -5.6205 7.7138 -0.3125 C 0 0 0 0 0 0 -6.5373 8.5313 -0.3553 O 0 0 0 0 0 0 -4.6337 7.8662 0.6437 N 0 0 0 0 0 0 -4.7124 8.6555 1.2627 H 0 0 0 0 0 0 -3.5466 7.0257 0.8227 C 0 0 0 0 0 0 -2.7527 7.2700 1.7321 O 0 0 0 0 0 0 -6.5648 6.4934 -2.1808 C 0 0 0 0 0 0 -6.4482 7.4510 -3.3621 C 0 0 0 0 0 0 -7.6176 7.8685 -4.0313 C 0 0 0 0 0 0 -7.5338 8.7402 -5.1345 C 0 0 0 0 0 0 -6.2781 9.1968 -5.5781 C 0 0 0 0 0 0 -5.1063 8.7804 -4.9182 C 0 0 0 0 0 0 -5.1898 7.9086 -3.8154 C 0 0 0 0 0 0 -4.3215 4.7053 -2.0187 N 0 0 0 0 0 0 -1.1621 5.4440 -0.4428 C 0 0 0 0 0 0 -1.0173 6.5055 -1.0483 O 0 0 0 0 0 0 -0.0438 4.5574 -0.1581 C 0 0 0 0 0 0 0.3089 3.6283 -1.0733 C 0 0 0 0 0 0 1.4248 2.7172 -0.8489 C 0 0 0 0 0 0 1.7572 1.8395 -1.6368 O 0 0 0 0 0 0 2.0864 2.8782 0.3114 N 0 0 0 0 0 0 2.8616 2.2547 0.4696 H 0 0 0 0 0 0 1.7972 3.8528 1.2996 C 0 0 0 0 0 0 0.7184 4.7422 1.0976 C 0 0 0 0 0 0 0.4538 5.7327 2.0737 C 0 0 0 0 0 0 1.2421 5.8111 3.2380 C 0 0 0 0 0 0 2.3054 4.9096 3.4354 C 0 0 0 0 0 0 2.5871 3.9304 2.4642 C 0 0 0 0 0 0 -4.7927 5.0853 4.1886 H 0 0 0 0 0 0 -3.8219 3.6362 4.4582 H 0 0 0 0 0 0 -3.0348 5.2088 4.2219 H 0 0 0 0 0 0 -2.7008 2.6613 2.4574 H 0 0 0 0 0 0 -1.7826 4.1583 2.4723 H 0 0 0 0 0 0 -3.6439 3.3292 0.1955 H 0 0 0 0 0 0 -1.9722 2.9214 0.1891 H 0 0 0 0 0 0 -6.5966 5.4630 -2.5290 H 0 0 0 0 0 0 -7.5110 6.6431 -1.6558 H 0 0 0 0 0 0 -8.5861 7.5261 -3.6963 H 0 0 0 0 0 0 -8.4339 9.0609 -5.6386 H 0 0 0 0 0 0 -6.2138 9.8679 -6.4223 H 0 0 0 0 0 0 -4.1420 9.1315 -5.2561 H 0 0 0 0 0 0 -4.2803 7.5997 -3.3208 H 0 0 0 0 0 0 -3.4334 4.2345 -2.1112 H 0 0 0 0 0 0 -4.8259 4.7912 -2.8898 H 0 0 0 0 0 0 -0.2419 3.5385 -1.9982 H 0 0 0 0 0 0 -0.3488 6.4446 1.9470 H 0 0 0 0 0 0 1.0309 6.5701 3.9781 H 0 0 0 0 0 0 2.9100 4.9756 4.3286 H 0 0 0 0 0 0 3.4114 3.2494 2.6191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC03350269 > -8.82221 > 5.13652e-05 > 1 $$$$ ZINC03352882 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.0996 -4.3703 -1.5252 C 0 0 0 0 0 0 -4.1797 -3.7800 -0.1045 C 0 0 1 0 0 0 -3.9054 -4.5401 0.6298 H 0 0 0 0 0 0 -3.2198 -2.6022 0.0904 C 0 0 0 0 0 0 -3.7082 -1.5427 0.4809 O 0 0 0 0 0 0 -1.9173 -2.8153 -0.1507 N 0 0 0 0 0 0 -0.8120 -1.9264 -0.0681 C 0 0 0 0 0 0 -0.8884 -0.5854 0.3774 C 0 0 0 0 0 0 0.2849 0.1816 0.4108 C 0 0 0 0 0 0 1.5534 -0.3268 0.0176 C 0 0 0 0 0 0 1.6028 -1.6684 -0.4216 C 0 0 0 0 0 0 0.4321 -2.4713 -0.4670 C 0 0 0 0 0 0 0.4189 -3.7884 -0.8861 O 0 0 0 0 0 0 1.6487 -4.3708 -1.3004 C 0 0 0 0 0 0 2.4966 0.7677 0.1978 C 0 0 0 0 0 0 3.8830 0.9790 0.0140 C 0 0 0 0 0 0 4.4679 2.2298 0.3095 C 0 0 0 0 0 0 3.6798 3.2951 0.7947 C 0 0 0 0 0 0 2.2966 3.1156 0.9882 C 0 0 0 0 0 0 1.7319 1.8652 0.6892 C 0 0 0 0 0 0 0.4079 1.4959 0.8111 O 0 0 0 0 0 0 -6.4052 -4.1491 0.9916 C 0 0 0 0 0 0 -7.7458 -3.4746 1.1960 C 0 0 0 0 0 0 -7.9246 -2.5628 2.2615 C 0 0 0 0 0 0 -9.1629 -1.9109 2.4340 C 0 0 0 0 0 0 -10.2193 -2.1706 1.5400 C 0 0 0 0 0 0 -10.0532 -3.0869 0.4847 C 0 0 0 0 0 0 -8.8155 -3.7388 0.3103 C 0 0 0 0 0 0 -11.7911 -1.3360 1.7319 S 0 0 0 0 0 0 -11.8047 -0.6762 3.0430 O 0 0 0 0 0 0 -12.0961 -0.6057 0.4962 O 0 0 0 0 0 0 -12.8946 -2.6230 1.8324 N 0 0 0 0 0 0 -4.2924 -3.6162 -2.2908 H 0 0 0 0 0 0 -3.1125 -4.7892 -1.7287 H 0 0 0 0 0 0 -4.8183 -5.1788 -1.6655 H 0 0 0 0 0 0 -1.6353 -3.7325 -0.4710 H 0 0 0 0 0 0 -1.8072 -0.1194 0.6956 H 0 0 0 0 0 0 2.5658 -2.0531 -0.7191 H 0 0 0 0 0 0 1.4764 -5.4041 -1.6018 H 0 0 0 0 0 0 2.0712 -3.8454 -2.1582 H 0 0 0 0 0 0 2.3785 -4.3834 -0.4895 H 0 0 0 0 0 0 4.5016 0.1751 -0.3565 H 0 0 0 0 0 0 5.5292 2.3737 0.1630 H 0 0 0 0 0 0 4.1370 4.2486 1.0178 H 0 0 0 0 0 0 1.6803 3.9214 1.3588 H 0 0 0 0 0 0 -6.5453 -5.1110 0.4947 H 0 0 0 0 0 0 -5.9433 -4.3497 1.9603 H 0 0 0 0 0 0 -7.1240 -2.3497 2.9570 H 0 0 0 0 0 0 -9.3101 -1.2071 3.2422 H 0 0 0 0 0 0 -10.8829 -3.2720 -0.1844 H 0 0 0 0 0 0 -8.7074 -4.4391 -0.5067 H 0 0 0 0 0 0 -12.8784 -2.9928 2.7805 H 0 0 0 0 0 0 -13.8215 -2.2585 1.6176 H 0 0 0 0 0 0 -5.5403 -3.2758 0.1791 N 0 3 0 0 0 0 -5.9985 -3.0020 -0.6764 H 0 0 0 0 0 0 -5.3569 -2.4119 0.6881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 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 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03352882 > 2_S_54_4_1_3 > -22.8747 > 0.0001018 > 1 > 2_S_54_4_1_3 $$$$ ZINC03352883 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.8064 1.1988 -0.7912 C 0 0 0 0 0 0 -4.8921 0.0072 0.1814 C 0 0 2 0 0 0 -4.8769 0.3668 1.2122 H 0 0 0 0 0 0 -3.7111 -0.9560 0.0258 C 0 0 0 0 0 0 -3.9788 -2.1371 -0.1907 O 0 0 0 0 0 0 -2.4755 -0.4517 0.1632 N 0 0 0 0 0 0 -1.2090 -1.0881 0.0638 C 0 0 0 0 0 0 -1.0186 -2.4745 -0.1463 C 0 0 0 0 0 0 0.2905 -2.9711 -0.2222 C 0 0 0 0 0 0 1.4405 -2.1443 -0.0964 C 0 0 0 0 0 0 1.2232 -0.7645 0.1143 C 0 0 0 0 0 0 -0.0905 -0.2307 0.1959 C 0 0 0 0 0 0 -0.3648 1.1083 0.4012 O 0 0 0 0 0 0 0.7328 2.0034 0.5334 C 0 0 0 0 0 0 2.5877 -3.0307 -0.2317 C 0 0 0 0 0 0 3.9967 -2.9088 -0.2135 C 0 0 0 0 0 0 4.8215 -4.0419 -0.3862 C 0 0 0 0 0 0 4.2555 -5.3199 -0.5806 C 0 0 0 0 0 0 2.8560 -5.4735 -0.6035 C 0 0 0 0 0 0 2.0512 -4.3359 -0.4301 C 0 0 0 0 0 0 0.6724 -4.2816 -0.4213 O 0 0 0 0 0 0 -7.2433 -0.5357 0.8653 C 0 0 0 0 0 0 -8.4056 -1.4295 0.4860 C 0 0 0 0 0 0 -9.4101 -0.9548 -0.3881 C 0 0 0 0 0 0 -10.4751 -1.7987 -0.7636 C 0 0 0 0 0 0 -10.5331 -3.1151 -0.2689 C 0 0 0 0 0 0 -9.5434 -3.5919 0.6119 C 0 0 0 0 0 0 -8.4781 -2.7487 0.9892 C 0 0 0 0 0 0 -11.8809 -4.1788 -0.7746 S 0 0 0 0 0 0 -11.8795 -4.2856 -2.2382 O 0 0 0 0 0 0 -11.8773 -5.3672 0.0869 O 0 0 0 0 0 0 -13.2561 -3.2800 -0.3444 N 0 0 0 0 0 0 -5.6742 1.8536 -0.7020 H 0 0 0 0 0 0 -3.9273 1.8144 -0.5924 H 0 0 0 0 0 0 -4.7409 0.8719 -1.8309 H 0 0 0 0 0 0 -2.3817 0.5402 0.3384 H 0 0 0 0 0 0 -1.8323 -3.1741 -0.2509 H 0 0 0 0 0 0 2.0964 -0.1383 0.2102 H 0 0 0 0 0 0 1.3541 1.7501 1.3938 H 0 0 0 0 0 0 1.3499 2.0153 -0.3663 H 0 0 0 0 0 0 0.3582 3.0154 0.6868 H 0 0 0 0 0 0 4.4473 -1.9386 -0.0660 H 0 0 0 0 0 0 5.8965 -3.9303 -0.3697 H 0 0 0 0 0 0 4.8954 -6.1809 -0.7120 H 0 0 0 0 0 0 2.4080 -6.4451 -0.7514 H 0 0 0 0 0 0 -6.9425 -0.7410 1.8946 H 0 0 0 0 0 0 -7.5498 0.5111 0.8206 H 0 0 0 0 0 0 -9.3829 0.0531 -0.7791 H 0 0 0 0 0 0 -11.2514 -1.4561 -1.4346 H 0 0 0 0 0 0 -9.6067 -4.6050 0.9859 H 0 0 0 0 0 0 -7.7261 -3.1327 1.6653 H 0 0 0 0 0 0 -13.4239 -3.3983 0.6524 H 0 0 0 0 0 0 -14.0464 -3.6431 -0.8751 H 0 0 0 0 0 0 -6.1211 -0.7790 -0.0580 N 0 3 0 0 0 0 -5.7965 -1.7395 0.0485 H 0 0 0 0 0 0 -6.4132 -0.6899 -1.0189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 54 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 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 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03352883 > 2_R_54_4_1_3 > -22.8747 > 7.96507e-05 > 1 > 2_R_54_4_1_3 $$$$ ZINC03355027 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1631 1.5986 2.2781 C 0 0 0 0 0 0 -0.7208 2.5812 2.7647 C 0 0 0 0 0 0 -0.6499 3.8998 2.2746 C 0 0 0 0 0 0 0.3065 4.2388 1.2955 C 0 0 0 0 0 0 0.3817 5.5570 0.8018 C 0 0 0 0 0 0 1.3408 5.8808 -0.1762 C 0 0 0 0 0 0 2.2325 4.9058 -0.6629 C 0 0 0 0 0 0 2.1581 3.5863 -0.1731 C 0 0 0 0 0 0 1.1980 3.2496 0.8053 C 0 0 0 0 0 0 1.1209 1.9315 1.3003 C 0 0 0 0 0 0 1.4566 7.5674 -0.7641 S 0 0 0 0 0 0 2.7908 7.7741 -1.3455 O 0 0 0 0 0 0 0.2401 7.8961 -1.5174 O 0 0 0 0 0 0 1.3989 8.4850 0.6817 N 0 0 1 0 0 0 2.5815 8.4882 1.5401 C 0 0 0 0 0 0 2.2525 9.1202 2.8984 C 0 0 0 0 0 0 3.4642 9.1301 3.8475 C 0 0 0 0 0 0 3.1486 9.7275 5.2202 C 0 0 0 0 0 0 2.0960 10.3269 5.4216 O 0 0 0 0 0 0 4.0727 9.5617 6.1725 N 0 0 0 0 0 0 3.9235 10.0683 7.5316 C 0 0 0 0 0 0 5.1523 9.7281 8.3868 C 0 0 0 0 0 0 5.0181 10.2432 9.8072 C 0 0 0 0 0 0 5.4673 11.5416 10.1342 C 0 0 0 0 0 0 5.3378 12.0223 11.4527 C 0 0 0 0 0 0 4.7551 11.2046 12.4390 C 0 0 0 0 0 0 4.3070 9.9077 12.1225 C 0 0 0 0 0 0 4.4371 9.4280 10.8036 C 0 0 0 0 0 0 4.6169 11.8186 14.1154 S 0 0 0 0 0 0 3.8054 13.0418 14.1253 O 0 0 0 0 0 0 4.3146 10.6913 15.0070 O 0 0 0 0 0 0 6.2092 12.2879 14.4787 N 0 0 0 0 0 0 0.1056 0.5873 2.6544 H 0 0 0 0 0 0 -1.4557 2.3233 3.5137 H 0 0 0 0 0 0 -1.3335 4.6464 2.6528 H 0 0 0 0 0 0 -0.2844 6.3279 1.1611 H 0 0 0 0 0 0 2.9664 5.1771 -1.4081 H 0 0 0 0 0 0 2.8401 2.8380 -0.5501 H 0 0 0 0 0 0 1.7935 1.1699 0.9331 H 0 0 0 0 0 0 1.0773 9.4248 0.4549 H 0 0 0 0 0 0 2.9303 7.4632 1.6746 H 0 0 0 0 0 0 3.3826 9.0344 1.0386 H 0 0 0 0 0 0 1.8972 10.1420 2.7525 H 0 0 0 0 0 0 1.4304 8.5748 3.3659 H 0 0 0 0 0 0 3.8275 8.1112 3.9851 H 0 0 0 0 0 0 4.2773 9.7039 3.4021 H 0 0 0 0 0 0 4.9160 9.0615 5.9405 H 0 0 0 0 0 0 3.7750 11.1495 7.4996 H 0 0 0 0 0 0 3.0237 9.6409 7.9786 H 0 0 0 0 0 0 5.3042 8.6481 8.4158 H 0 0 0 0 0 0 6.0519 10.1544 7.9405 H 0 0 0 0 0 0 5.9086 12.1754 9.3779 H 0 0 0 0 0 0 5.6754 13.0139 11.7185 H 0 0 0 0 0 0 3.8634 9.2913 12.8913 H 0 0 0 0 0 0 4.0859 8.4347 10.5621 H 0 0 0 0 0 0 6.1799 12.8789 15.3065 H 0 0 0 0 0 0 6.7592 11.4508 14.6560 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 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 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03355027 > -43.6476 > 0.000152979 > 1 > 14_R_11_15_40 $$$$ ZINC03358510 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.6516 -3.7151 0.1878 C 0 0 0 0 0 0 7.9934 -2.2274 0.0007 C 0 0 1 0 0 0 7.7923 -1.9739 -1.0424 H 0 0 0 0 0 0 7.1382 -1.3096 0.9002 C 0 0 0 0 0 0 6.5630 -1.7645 1.8863 O 0 0 0 0 0 0 7.0774 -0.0155 0.5556 N 0 0 0 0 0 0 6.2025 1.0106 1.1168 C 0 0 0 0 0 0 4.7514 0.5915 1.3048 C 0 0 0 0 0 0 4.1501 0.6503 2.5898 C 0 0 0 0 0 0 2.8029 0.2634 2.7758 C 0 0 0 0 0 0 2.0871 -0.1771 1.6518 C 0 0 0 0 0 0 2.6670 -0.2357 0.4017 C 0 0 0 0 0 0 4.0015 0.1432 0.1897 C 0 0 0 0 0 0 1.7617 -0.6938 -0.4993 O 0 0 0 0 0 0 0.5843 -0.9329 0.2289 C 0 0 0 0 0 0 0.7988 -0.5967 1.5756 O 0 0 0 0 0 0 9.3811 -2.0608 0.2943 O 0 0 0 0 0 0 10.0847 -1.0074 -0.1747 C 0 0 0 0 0 0 9.5963 -0.1250 -0.8851 O 0 0 0 0 0 0 11.5113 -1.0182 0.2619 C 0 0 0 0 0 0 12.0296 -2.0429 1.0939 C 0 0 0 0 0 0 13.3829 -2.0265 1.4899 C 0 0 0 0 0 0 14.2244 -0.9863 1.0533 C 0 0 0 0 0 0 13.7246 0.0400 0.2314 C 0 0 0 0 0 0 12.3716 0.0220 -0.1641 C 0 0 0 0 0 0 15.9377 -0.9346 1.5706 S 0 0 0 0 0 0 16.1652 -1.9923 2.5656 O 0 0 0 0 0 0 16.7898 -0.8160 0.3804 O 0 0 0 0 0 0 16.0300 0.5621 2.3903 N 0 0 1 0 0 0 15.3480 0.7156 3.6716 C 0 0 0 0 0 0 16.0604 1.7134 4.5266 C 0 0 0 0 0 0 15.6989 2.4195 5.6402 C 0 0 0 0 0 0 16.8272 3.2068 6.0031 C 0 0 0 0 0 0 17.7978 2.9212 5.0856 C 0 0 0 0 0 0 17.3477 2.0115 4.1793 O 0 0 0 0 0 0 7.8684 -4.0461 1.2043 H 0 0 0 0 0 0 6.5935 -3.9006 -0.0005 H 0 0 0 0 0 0 8.2261 -4.3388 -0.4963 H 0 0 0 0 0 0 7.6673 0.2625 -0.2191 H 0 0 0 0 0 0 6.2281 1.8854 0.4666 H 0 0 0 0 0 0 6.6201 1.3258 2.0741 H 0 0 0 0 0 0 4.7250 0.9807 3.4425 H 0 0 0 0 0 0 2.3381 0.2980 3.7497 H 0 0 0 0 0 0 4.4378 0.0872 -0.7959 H 0 0 0 0 0 0 0.3170 -1.9877 0.1548 H 0 0 0 0 0 0 -0.2263 -0.3255 -0.1752 H 0 0 0 0 0 0 11.3993 -2.8512 1.4378 H 0 0 0 0 0 0 13.7795 -2.8066 2.1242 H 0 0 0 0 0 0 14.3876 0.8309 -0.0897 H 0 0 0 0 0 0 11.9972 0.8127 -0.7998 H 0 0 0 0 0 0 16.9952 0.8848 2.4548 H 0 0 0 0 0 0 14.3160 1.0210 3.4980 H 0 0 0 0 0 0 15.3175 -0.2418 4.1936 H 0 0 0 0 0 0 14.7394 2.3747 6.1347 H 0 0 0 0 0 0 16.9192 3.8939 6.8319 H 0 0 0 0 0 0 18.8147 3.2566 4.9381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 M END > ZINC03358510 > 2_S_17_4_1_3 > -32.4028 > 4.9628e-05 > 1 > 2_S_17_4_1_3 > 29_R_26_30_51 $$$$ ZINC03358513 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.5269 0.6813 -1.7628 C 0 0 0 0 0 0 8.1260 -0.4786 -0.8325 C 0 0 2 0 0 0 7.7570 -1.3127 -1.4331 H 0 0 0 0 0 0 6.9656 -0.0867 0.0974 C 0 0 0 0 0 0 6.0278 0.5773 -0.3358 O 0 0 0 0 0 0 7.0454 -0.4909 1.3745 N 0 0 0 0 0 0 6.0145 -0.3986 2.4065 C 0 0 0 0 0 0 4.6060 -0.7694 1.9633 C 0 0 0 0 0 0 4.3607 -2.0339 1.3637 C 0 0 0 0 0 0 3.0589 -2.3988 0.9505 C 0 0 0 0 0 0 2.0245 -1.4728 1.1552 C 0 0 0 0 0 0 2.2571 -0.2450 1.7393 C 0 0 0 0 0 0 3.5397 0.1419 2.1584 C 0 0 0 0 0 0 1.0934 0.4485 1.8186 O 0 0 0 0 0 0 0.1135 -0.3809 1.2488 C 0 0 0 0 0 0 0.7078 -1.5890 0.8484 O 0 0 0 0 0 0 9.2514 -0.8629 -0.0381 O 0 0 0 0 0 0 10.1112 -1.8105 -0.4609 C 0 0 0 0 0 0 9.9964 -2.4151 -1.5263 O 0 0 0 0 0 0 11.2143 -2.0615 0.5124 C 0 0 0 0 0 0 11.3806 -1.2684 1.6764 C 0 0 0 0 0 0 12.4322 -1.5338 2.5776 C 0 0 0 0 0 0 13.3194 -2.5959 2.3216 C 0 0 0 0 0 0 13.1726 -3.3871 1.1676 C 0 0 0 0 0 0 12.1222 -3.1192 0.2664 C 0 0 0 0 0 0 14.6735 -2.9232 3.4468 S 0 0 0 0 0 0 14.8394 -1.7620 4.3326 O 0 0 0 0 0 0 14.5171 -4.2771 3.9934 O 0 0 0 0 0 0 16.0277 -2.9664 2.4047 N 0 0 1 0 0 0 16.4889 -1.7295 1.7820 C 0 0 0 0 0 0 17.9610 -1.7895 1.5310 C 0 0 0 0 0 0 18.8036 -1.0750 0.7255 C 0 0 0 0 0 0 20.1081 -1.6020 0.9373 C 0 0 0 0 0 0 19.9675 -2.5989 1.8603 C 0 0 0 0 0 0 18.6653 -2.7255 2.2342 O 0 0 0 0 0 0 9.3328 0.3873 -2.4350 H 0 0 0 0 0 0 7.6861 0.9961 -2.3825 H 0 0 0 0 0 0 8.8611 1.5489 -1.1933 H 0 0 0 0 0 0 7.8907 -0.9857 1.6133 H 0 0 0 0 0 0 6.0171 0.6209 2.7949 H 0 0 0 0 0 0 6.2936 -1.0455 3.2386 H 0 0 0 0 0 0 5.1758 -2.7263 1.2144 H 0 0 0 0 0 0 2.8621 -3.3553 0.4898 H 0 0 0 0 0 0 3.6976 1.1119 2.6054 H 0 0 0 0 0 0 -0.3240 0.1151 0.3815 H 0 0 0 0 0 0 -0.6680 -0.5822 1.9823 H 0 0 0 0 0 0 10.7133 -0.4457 1.8896 H 0 0 0 0 0 0 12.5644 -0.9296 3.4640 H 0 0 0 0 0 0 13.8673 -4.1949 0.9860 H 0 0 0 0 0 0 12.0142 -3.7343 -0.6169 H 0 0 0 0 0 0 16.8059 -3.4644 2.8364 H 0 0 0 0 0 0 15.9438 -1.5670 0.8520 H 0 0 0 0 0 0 16.2742 -0.8821 2.4344 H 0 0 0 0 0 0 18.5168 -0.2703 0.0641 H 0 0 0 0 0 0 21.0338 -1.2907 0.4748 H 0 0 0 0 0 0 20.6546 -3.2826 2.3386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 M END > ZINC03358513 > 2_R_17_4_1_3 > -29.504 > 0.000111508 > 1 > 2_R_17_4_1_3 > 29_R_26_30_51 $$$$ ZINC03361445 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.1469 -0.7869 8.7339 C 0 0 0 0 0 0 -4.7677 -0.0839 7.4257 C 0 0 0 0 0 0 -3.9432 1.1015 7.7051 N 0 0 0 0 0 0 -4.6247 2.4060 7.7655 C 0 0 0 0 0 0 -5.0351 2.9160 6.3748 C 0 0 0 0 0 0 -2.2114 0.9963 7.6504 S 0 0 0 0 0 0 -1.8500 -0.3920 7.9735 O 0 0 0 0 0 0 -1.6743 2.1176 8.4353 O 0 0 0 0 0 0 -1.8431 1.2807 5.9195 C 0 0 0 0 0 0 -1.4506 2.5607 5.4855 C 0 0 0 0 0 0 -1.1720 2.7828 4.1223 C 0 0 0 0 0 0 -1.2841 1.7227 3.1884 C 0 0 0 0 0 0 -1.6535 0.4370 3.6420 C 0 0 0 0 0 0 -1.9370 0.2156 5.0044 C 0 0 0 0 0 0 -1.0005 1.8698 1.8050 N 0 0 0 0 0 0 -1.0165 2.9776 1.0431 C 0 0 0 0 0 0 -1.3125 4.0957 1.4561 O 0 0 0 0 0 0 -0.6630 2.8018 -0.4342 C 0 0 0 0 0 0 -0.2254 1.0957 -0.9231 S 0 0 0 0 0 0 0.0834 1.3776 -2.6370 C 0 0 0 0 0 0 -0.0458 2.5404 -3.2787 N 0 0 0 0 0 0 0.3034 2.2865 -4.6011 N 0 0 0 0 0 0 0.6347 0.9884 -4.6732 C 0 0 0 0 0 0 0.4875 0.4093 -3.4677 N 0 0 0 0 0 0 0.7089 -0.9461 -3.1309 N 0 0 0 0 0 0 1.0570 0.3350 -5.9126 C 0 0 0 0 0 0 0.2479 0.4943 -7.0585 C 0 0 0 0 0 0 0.6012 -0.1150 -8.2756 C 0 0 0 0 0 0 1.7726 -0.8878 -8.3528 C 0 0 0 0 0 0 2.5912 -1.0453 -7.2184 C 0 0 0 0 0 0 2.2485 -0.4329 -5.9848 C 0 0 0 0 0 0 3.0255 -0.5435 -4.8482 O 0 0 0 0 0 0 4.2943 -1.1746 -4.9527 C 0 0 0 0 0 0 -4.2575 -1.1034 9.2805 H 0 0 0 0 0 0 -5.7223 -0.1295 9.3858 H 0 0 0 0 0 0 -5.7487 -1.6747 8.5396 H 0 0 0 0 0 0 -5.6677 0.1930 6.8776 H 0 0 0 0 0 0 -4.2126 -0.7707 6.7863 H 0 0 0 0 0 0 -5.5031 2.3190 8.4059 H 0 0 0 0 0 0 -3.9726 3.1342 8.2498 H 0 0 0 0 0 0 -4.1747 3.0412 5.7197 H 0 0 0 0 0 0 -5.7363 2.2448 5.8805 H 0 0 0 0 0 0 -5.5218 3.8882 6.4558 H 0 0 0 0 0 0 -1.3685 3.3665 6.2005 H 0 0 0 0 0 0 -0.8656 3.7725 3.8165 H 0 0 0 0 0 0 -1.7295 -0.3890 2.9497 H 0 0 0 0 0 0 -2.2208 -0.7648 5.3575 H 0 0 0 0 0 0 -0.8052 1.0245 1.2878 H 0 0 0 0 0 0 0.1700 3.4664 -0.6667 H 0 0 0 0 0 0 -1.5135 3.1387 -1.0281 H 0 0 0 0 0 0 1.5773 -1.2093 -3.5801 H 0 0 0 0 0 0 0.8632 -0.9753 -2.1329 H 0 0 0 0 0 0 -0.6510 1.0917 -6.9986 H 0 0 0 0 0 0 -0.0250 0.0123 -9.1473 H 0 0 0 0 0 0 2.0473 -1.3577 -9.2863 H 0 0 0 0 0 0 3.4827 -1.6435 -7.3257 H 0 0 0 0 0 0 4.1944 -2.2311 -5.2046 H 0 0 0 0 0 0 4.9264 -0.6828 -5.6935 H 0 0 0 0 0 0 4.8061 -1.1133 -3.9923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03361445 > 16.0127 > 9.91145e-05 > 1 $$$$ ZINC03361581 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 6.1211 2.6661 -3.4126 C 0 0 0 0 0 0 5.5395 1.4571 -2.9851 C 0 0 0 0 0 0 4.1412 1.3547 -2.8255 C 0 0 0 0 0 0 3.3329 2.4709 -3.1220 C 0 0 0 0 0 0 3.9140 3.6802 -3.5524 C 0 0 0 0 0 0 5.3175 3.7917 -3.7005 C 0 0 0 0 0 0 5.9693 5.0564 -4.1490 C 0 0 0 0 0 0 7.1889 5.2162 -4.1920 O 0 0 0 0 0 0 5.0850 5.9990 -4.5122 O 0 0 0 0 0 0 5.5569 7.2741 -4.9382 C 0 0 0 0 0 0 4.3766 8.1381 -5.3849 C 0 0 0 0 0 0 4.4748 9.3614 -5.3663 O 0 0 0 0 0 0 3.2644 7.4956 -5.7740 N 0 0 0 0 0 0 2.0827 8.0759 -6.4076 C 0 0 0 0 0 0 2.3688 9.0639 -7.5295 C 0 0 0 0 0 0 1.8733 10.3926 -7.4566 C 0 0 0 0 0 0 2.1317 11.3183 -8.4936 C 0 0 0 0 0 0 2.8898 10.8787 -9.5899 C 0 0 0 0 0 0 3.3728 9.5890 -9.6651 C 0 0 0 0 0 0 3.1302 8.6505 -8.6502 C 0 0 0 0 0 0 4.0680 9.4296 -10.8194 O 0 0 0 0 0 0 4.0176 10.6730 -11.4714 C 0 0 0 0 0 0 3.2665 11.5706 -10.6948 O 0 0 0 0 0 0 3.5562 0.2190 -2.4060 N 0 0 0 0 0 0 4.1813 -1.0238 -1.3880 S 0 0 0 0 0 0 5.2513 -1.6787 -2.1539 O 0 0 0 0 0 0 2.9925 -1.7611 -0.9382 O 0 0 0 0 0 0 4.8741 -0.1239 -0.0049 C 0 0 0 0 0 0 4.0109 0.4289 0.9601 C 0 0 0 0 0 0 4.5493 1.1567 2.0398 C 0 0 0 0 0 0 5.9435 1.3292 2.1518 C 0 0 0 0 0 0 6.8072 0.7846 1.1630 C 0 0 0 0 0 0 6.2678 0.0450 0.0942 C 0 0 0 0 0 0 8.1703 0.9592 1.2294 O 0 0 0 0 0 0 8.5893 1.9925 2.1141 C 0 0 0 0 0 0 7.8350 1.8638 3.4466 C 0 0 0 0 0 0 6.4397 2.0361 3.2223 O 0 0 0 0 0 0 7.1952 2.7221 -3.5252 H 0 0 0 0 0 0 6.1830 0.6107 -2.7949 H 0 0 0 0 0 0 2.2595 2.4149 -3.0121 H 0 0 0 0 0 0 3.2668 4.5200 -3.7577 H 0 0 0 0 0 0 6.0843 7.7759 -4.1248 H 0 0 0 0 0 0 6.2499 7.1748 -5.7758 H 0 0 0 0 0 0 3.3016 6.4907 -5.7007 H 0 0 0 0 0 0 1.4672 7.2696 -6.8073 H 0 0 0 0 0 0 1.4876 8.5634 -5.6340 H 0 0 0 0 0 0 1.3026 10.7121 -6.5969 H 0 0 0 0 0 0 1.7655 12.3329 -8.4450 H 0 0 0 0 0 0 3.5204 7.6472 -8.7273 H 0 0 0 0 0 0 3.5503 10.5555 -12.4497 H 0 0 0 0 0 0 5.0295 11.0597 -11.5985 H 0 0 0 0 0 0 2.5573 0.1586 -2.5105 H 0 0 0 0 0 0 2.9441 0.2872 0.8662 H 0 0 0 0 0 0 3.8955 1.5786 2.7890 H 0 0 0 0 0 0 6.9170 -0.3819 -0.6559 H 0 0 0 0 0 0 9.6639 1.9053 2.2751 H 0 0 0 0 0 0 8.4086 2.9671 1.6581 H 0 0 0 0 0 0 8.0197 0.8909 3.9046 H 0 0 0 0 0 0 8.1758 2.6225 4.1513 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 37 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03361581 > -21.6605 > 0.00010219 > 1 $$$$ ZINC03362084 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.2033 8.9686 -11.4853 C 0 0 0 0 0 0 2.4349 8.1825 -10.3266 O 0 0 0 0 0 0 2.8083 8.8200 -9.1615 C 0 0 0 0 0 0 2.9781 10.2227 -9.0547 C 0 0 0 0 0 0 3.3661 10.8070 -7.8354 C 0 0 0 0 0 0 3.5900 10.0024 -6.7027 C 0 0 0 0 0 0 3.4087 8.6054 -6.8000 C 0 0 0 0 0 0 3.0286 8.0057 -8.0266 C 0 0 0 0 0 0 2.8503 6.6470 -8.1865 O 0 0 0 0 0 0 3.2108 5.7842 -7.1193 C 0 0 0 0 0 0 4.0103 10.6477 -5.3917 C 0 0 0 0 0 0 4.9567 9.8251 -4.6571 N 0 0 0 0 0 0 5.3466 10.0505 -3.3981 C 0 0 0 0 0 0 4.9714 11.0245 -2.7511 O 0 0 0 0 0 0 6.2912 9.0201 -2.7833 C 0 0 0 0 0 0 5.8304 7.7224 -3.1402 O 0 0 0 0 0 0 6.5924 6.6486 -2.8937 C 0 0 0 0 0 0 7.7203 6.7117 -2.4055 O 0 0 0 0 0 0 5.9328 5.3732 -3.2973 C 0 0 0 0 0 0 6.6795 4.1743 -3.2842 C 0 0 0 0 0 0 6.0856 2.9535 -3.6578 C 0 0 0 0 0 0 4.7272 2.9064 -4.0371 C 0 0 0 0 0 0 3.9791 4.1008 -4.0599 C 0 0 0 0 0 0 4.5742 5.3240 -3.6929 C 0 0 0 0 0 0 4.1272 1.7545 -4.3850 N 0 0 0 0 0 0 4.4711 0.1440 -3.8754 S 0 0 0 0 0 0 5.7872 -0.1898 -4.4387 O 0 0 0 0 0 0 3.2651 -0.6174 -4.2286 O 0 0 0 0 0 0 4.5793 0.2826 -2.0945 C 0 0 0 0 0 0 3.3982 0.4189 -1.3404 C 0 0 0 0 0 0 3.4783 0.5500 0.0601 C 0 0 0 0 0 0 4.7334 0.5444 0.7008 C 0 0 0 0 0 0 5.9222 0.4261 -0.0692 C 0 0 0 0 0 0 5.8386 0.2797 -1.4662 C 0 0 0 0 0 0 7.1636 0.4450 0.5240 O 0 0 0 0 0 0 7.1718 0.9440 1.8571 C 0 0 0 0 0 0 6.0258 0.2999 2.6528 C 0 0 0 0 0 0 4.7788 0.6641 2.0704 O 0 0 0 0 0 0 1.9180 8.3157 -12.3101 H 0 0 0 0 0 0 1.3892 9.6777 -11.3302 H 0 0 0 0 0 0 3.1022 9.5074 -11.7880 H 0 0 0 0 0 0 2.8179 10.8755 -9.8985 H 0 0 0 0 0 0 3.4917 11.8788 -7.7770 H 0 0 0 0 0 0 3.5559 8.0027 -5.9183 H 0 0 0 0 0 0 2.5720 5.9419 -6.2496 H 0 0 0 0 0 0 3.0852 4.7489 -7.4357 H 0 0 0 0 0 0 4.2551 5.9153 -6.8319 H 0 0 0 0 0 0 3.1188 10.8195 -4.7852 H 0 0 0 0 0 0 4.4603 11.6244 -5.5788 H 0 0 0 0 0 0 5.3195 9.0065 -5.1201 H 0 0 0 0 0 0 6.3091 9.1307 -1.6977 H 0 0 0 0 0 0 7.2998 9.2049 -3.1581 H 0 0 0 0 0 0 7.7209 4.1860 -2.9926 H 0 0 0 0 0 0 6.6928 2.0602 -3.6578 H 0 0 0 0 0 0 2.9377 4.0894 -4.3478 H 0 0 0 0 0 0 3.9695 6.2192 -3.7081 H 0 0 0 0 0 0 3.2264 1.8269 -4.8276 H 0 0 0 0 0 0 2.4412 0.4180 -1.8417 H 0 0 0 0 0 0 2.5772 0.6479 0.6478 H 0 0 0 0 0 0 6.7359 0.1780 -2.0585 H 0 0 0 0 0 0 8.1324 0.7095 2.3160 H 0 0 0 0 0 0 7.0747 2.0306 1.8470 H 0 0 0 0 0 0 6.1256 -0.7864 2.6666 H 0 0 0 0 0 0 6.0443 0.6393 3.6886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 38 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03362084 > -25.3224 > 8.84779e-05 > 1 $$$$ ZINC03363345 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.8221 0.2207 3.1763 C 0 0 0 0 0 0 -2.4445 -0.3578 1.9173 C 0 0 0 0 0 0 -3.0501 -1.6301 1.9967 C 0 0 0 0 0 0 -3.6755 -2.1985 0.8725 C 0 0 0 0 0 0 -3.7085 -1.4917 -0.3416 C 0 0 0 0 0 0 -3.1023 -0.2254 -0.4315 C 0 0 0 0 0 0 -2.4443 0.3445 0.6824 C 0 0 0 0 0 0 -1.8095 1.7249 0.5206 C 0 0 0 0 0 0 -0.4103 1.8850 0.9361 N 0 0 0 0 0 0 -0.0925 2.9101 1.7621 C 0 0 0 0 0 0 0.7994 2.6920 2.8352 C 0 0 0 0 0 0 1.1452 3.7391 3.7107 C 0 0 0 0 0 0 0.6114 5.0342 3.5211 C 0 0 0 0 0 0 -0.2933 5.2521 2.4608 C 0 0 0 0 0 0 -0.6372 4.2040 1.5849 C 0 0 0 0 0 0 0.9630 6.1639 4.4464 C 0 0 0 0 0 0 0.1396 7.0373 4.7173 O 0 0 0 0 0 0 2.2344 6.1709 4.8744 N 0 0 0 0 0 0 2.7525 7.1007 5.7128 N 0 0 0 0 0 0 3.9965 6.9934 6.0174 C 0 0 0 0 0 0 4.6664 7.9446 6.9186 C 0 0 0 0 0 0 3.9750 9.0322 7.4987 C 0 0 0 0 0 0 4.6394 9.9288 8.3585 C 0 0 0 0 0 0 6.0134 9.7530 8.6549 C 0 0 0 0 0 0 6.6981 8.6676 8.0743 C 0 0 0 0 0 0 6.0346 7.7707 7.2145 C 0 0 0 0 0 0 6.7413 10.5787 9.4825 O 0 0 0 0 0 0 6.0709 11.6873 10.0841 C 0 0 0 0 0 0 7.0590 12.4647 10.9565 C 0 0 0 0 0 0 6.7102 13.4611 11.5772 O 0 0 0 0 0 0 8.3083 12.0186 11.0152 N 0 0 0 0 0 0 0.8142 0.8366 0.2530 S 0 0 0 0 0 0 0.8852 -0.3457 1.1201 O 0 0 0 0 0 0 1.9943 1.6880 0.0532 O 0 0 0 0 0 0 0.2191 0.3378 -1.3929 C 0 0 0 0 0 0 -2.0463 1.2820 3.2790 H 0 0 0 0 0 0 -2.2007 -0.2790 4.0680 H 0 0 0 0 0 0 -0.7406 0.0916 3.1580 H 0 0 0 0 0 0 -3.0422 -2.1779 2.9281 H 0 0 0 0 0 0 -4.1375 -3.1723 0.9464 H 0 0 0 0 0 0 -4.1999 -1.9214 -1.2026 H 0 0 0 0 0 0 -3.1416 0.3044 -1.3720 H 0 0 0 0 0 0 -2.4584 2.3976 1.0822 H 0 0 0 0 0 0 -1.8857 2.0497 -0.5167 H 0 0 0 0 0 0 1.2217 1.7097 2.9963 H 0 0 0 0 0 0 1.8146 3.5304 4.5322 H 0 0 0 0 0 0 -0.7194 6.2353 2.3147 H 0 0 0 0 0 0 -1.3130 4.4136 0.7694 H 0 0 0 0 0 0 2.8614 5.4519 4.5507 H 0 0 0 0 0 0 4.5944 6.1785 5.6055 H 0 0 0 0 0 0 2.9258 9.1874 7.2873 H 0 0 0 0 0 0 4.0669 10.7432 8.7758 H 0 0 0 0 0 0 7.7460 8.5214 8.2912 H 0 0 0 0 0 0 6.5873 6.9480 6.7845 H 0 0 0 0 0 0 5.6749 12.3610 9.3225 H 0 0 0 0 0 0 5.2457 11.3475 10.7118 H 0 0 0 0 0 0 8.5353 11.1927 10.4816 H 0 0 0 0 0 0 8.9811 12.5086 11.5804 H 0 0 0 0 0 0 -0.6077 -0.3565 -1.2799 H 0 0 0 0 0 0 -0.0588 1.2186 -1.9643 H 0 0 0 0 0 0 1.0377 -0.1771 -1.8909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03363345 > -36.7991 > 8.33958e-05 > 1 $$$$ ZINC03365898 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.1542 8.3000 1.8936 C 0 0 0 0 0 0 -3.1009 6.8191 1.5910 C 0 0 0 0 0 0 -4.0114 5.9187 2.1641 C 0 0 0 0 0 0 -3.8738 4.5710 1.7992 C 0 0 0 0 0 0 -2.9051 4.1855 0.9578 N 0 0 0 0 0 0 -2.0927 5.1147 0.4733 C 0 0 0 0 0 0 -2.1421 6.4123 0.7458 N 0 0 0 0 0 0 -1.0131 4.6453 -0.4758 C 0 0 0 0 0 0 -4.6967 3.6517 2.3311 N 0 0 0 0 0 0 -5.0081 2.0070 1.8926 S 0 0 0 0 0 0 -5.9060 2.0612 0.7286 O 0 0 0 0 0 0 -5.4434 1.3689 3.1448 O 0 0 0 0 0 0 -3.4199 1.3234 1.4174 C 0 0 0 0 0 0 -2.4846 0.9871 2.4139 C 0 0 0 0 0 0 -1.2070 0.5217 2.0434 C 0 0 0 0 0 0 -0.8594 0.4093 0.6789 C 0 0 0 0 0 0 -1.8226 0.7095 -0.3150 C 0 0 0 0 0 0 -3.1026 1.1658 0.0549 C 0 0 0 0 0 0 0.4491 -0.0347 0.3606 N 0 0 0 0 0 0 1.2060 0.3381 -0.6843 C 0 0 0 0 0 0 0.8512 1.1402 -1.5487 O 0 0 0 0 0 0 2.6004 -0.2768 -0.7706 C 0 0 0 0 0 0 3.5544 0.7744 -1.0893 N 0 0 0 0 0 0 4.6127 1.1199 -0.3514 C 0 0 0 0 0 0 4.9372 0.5107 0.6656 O 0 0 0 0 0 0 5.4227 2.3306 -0.8217 C 0 0 0 0 0 0 4.7433 2.9679 -1.9023 O 0 0 0 0 0 0 5.2988 4.1076 -2.4392 C 0 0 0 0 0 0 6.5346 4.6657 -2.0254 C 0 0 0 0 0 0 7.0261 5.8374 -2.6343 C 0 0 0 0 0 0 6.2928 6.4634 -3.6597 C 0 0 0 0 0 0 5.0657 5.9153 -4.0765 C 0 0 0 0 0 0 4.5752 4.7440 -3.4677 C 0 0 0 0 0 0 -3.8440 8.7960 1.2111 H 0 0 0 0 0 0 -3.4890 8.4752 2.9157 H 0 0 0 0 0 0 -2.1700 8.7546 1.7765 H 0 0 0 0 0 0 -4.7777 6.2588 2.8433 H 0 0 0 0 0 0 -1.4090 4.5842 -1.4887 H 0 0 0 0 0 0 -0.1673 5.3326 -0.4754 H 0 0 0 0 0 0 -0.6492 3.6577 -0.1903 H 0 0 0 0 0 0 -5.3800 4.0096 2.9708 H 0 0 0 0 0 0 -2.7496 1.1111 3.4536 H 0 0 0 0 0 0 -0.4903 0.2852 2.8163 H 0 0 0 0 0 0 -1.5898 0.6124 -1.3656 H 0 0 0 0 0 0 -3.8303 1.4330 -0.6972 H 0 0 0 0 0 0 0.9100 -0.6029 1.0540 H 0 0 0 0 0 0 2.8551 -0.7977 0.1542 H 0 0 0 0 0 0 2.6100 -1.0181 -1.5697 H 0 0 0 0 0 0 3.3136 1.3908 -1.8557 H 0 0 0 0 0 0 5.5412 3.0168 0.0183 H 0 0 0 0 0 0 6.4101 1.9880 -1.1342 H 0 0 0 0 0 0 7.1271 4.2155 -1.2439 H 0 0 0 0 0 0 7.9686 6.2567 -2.3133 H 0 0 0 0 0 0 6.6707 7.3623 -4.1256 H 0 0 0 0 0 0 4.4988 6.3922 -4.8629 H 0 0 0 0 0 0 3.6319 4.3288 -3.7914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03365898 > -141.48 > 0.00020862 > 1 $$$$ ZINC03367635 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.9703 9.2163 3.0957 C 0 0 0 0 0 0 1.4959 7.8637 2.6020 C 0 0 0 0 0 0 0.3813 6.9231 2.4110 N 0 0 0 0 0 0 0.0710 6.0012 3.5164 C 0 0 0 0 0 0 1.0925 4.8576 3.6232 C 0 0 0 0 0 0 -0.3402 6.7224 0.8447 S 0 0 0 0 0 0 -0.1282 7.9746 0.1041 O 0 0 0 0 0 0 -1.6921 6.1825 1.0490 O 0 0 0 0 0 0 0.6771 5.4513 0.0998 C 0 0 0 0 0 0 1.9301 5.7933 -0.4441 C 0 0 0 0 0 0 2.7446 4.7893 -1.0039 C 0 0 0 0 0 0 2.3024 3.4508 -1.0134 C 0 0 0 0 0 0 1.0421 3.1092 -0.4716 C 0 0 0 0 0 0 0.2237 4.1187 0.0764 C 0 0 0 0 0 0 0.5804 1.7243 -0.4612 C 0 0 0 0 0 0 -0.6347 1.3558 -0.8868 N 0 0 0 0 0 0 -0.7118 -0.0226 -0.7276 N 0 0 0 0 0 0 0.4570 -0.3967 -0.2018 C 0 0 0 0 0 0 1.2701 0.6548 -0.0239 N 0 0 0 0 0 0 2.5660 0.6437 0.5364 C 0 0 0 0 0 0 2.8050 1.2868 1.7703 C 0 0 0 0 0 0 4.1001 1.2900 2.3235 C 0 0 0 0 0 0 5.1572 0.6507 1.6469 C 0 0 0 0 0 0 4.9205 0.0080 0.4161 C 0 0 0 0 0 0 3.6272 0.0047 -0.1408 C 0 0 0 0 0 0 0.8742 -2.0503 0.2328 S 0 0 0 0 0 0 0.1690 -2.8700 -1.2251 C 0 0 0 0 0 0 0.5990 -4.3258 -1.3297 C 0 0 0 0 0 0 1.3636 -4.6482 -2.2368 O 0 0 0 0 0 0 0.0907 -5.1388 -0.3828 N 0 0 0 0 0 0 0.3008 -6.4533 -0.2223 C 0 0 0 0 0 0 1.0030 -7.1815 -0.9093 O 0 0 0 0 0 0 -0.3534 -6.9608 0.8151 N 0 0 0 0 0 0 1.7859 9.9270 3.2286 H 0 0 0 0 0 0 0.2691 9.6482 2.3802 H 0 0 0 0 0 0 0.4538 9.1183 4.0507 H 0 0 0 0 0 0 2.2201 7.4633 3.3107 H 0 0 0 0 0 0 2.0252 7.9988 1.6585 H 0 0 0 0 0 0 0.0386 6.5632 4.4505 H 0 0 0 0 0 0 -0.9314 5.5933 3.3784 H 0 0 0 0 0 0 1.1231 4.2587 2.7149 H 0 0 0 0 0 0 2.0998 5.2252 3.8159 H 0 0 0 0 0 0 0.8291 4.1893 4.4433 H 0 0 0 0 0 0 2.2529 6.8243 -0.4312 H 0 0 0 0 0 0 3.7059 5.0457 -1.4264 H 0 0 0 0 0 0 2.9318 2.6854 -1.4452 H 0 0 0 0 0 0 -0.7447 3.8748 0.4904 H 0 0 0 0 0 0 1.9992 1.7789 2.2959 H 0 0 0 0 0 0 4.2835 1.7812 3.2684 H 0 0 0 0 0 0 6.1508 0.6508 2.0731 H 0 0 0 0 0 0 5.7318 -0.4848 -0.1010 H 0 0 0 0 0 0 3.4561 -0.4912 -1.0863 H 0 0 0 0 0 0 -0.9191 -2.8040 -1.2003 H 0 0 0 0 0 0 0.4960 -2.3419 -2.1222 H 0 0 0 0 0 0 -0.5080 -4.6769 0.2752 H 0 0 0 0 0 0 -0.9510 -6.4288 1.4216 H 0 0 0 0 0 0 -0.2181 -7.9500 0.9622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03367635 > -36.302 > 0.000121141 > 1 $$$$ ZINC03367641 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8688 -4.6691 -1.7031 C 0 0 0 0 0 0 2.3786 -3.2524 -2.0229 C 0 0 0 0 0 0 1.1167 -2.9782 -1.3189 N 0 0 0 0 0 0 -0.1412 -3.1920 -2.0574 C 0 0 0 0 0 0 -0.3763 -2.1310 -3.1451 C 0 0 0 0 0 0 1.1342 -2.1671 0.2152 S 0 0 0 0 0 0 2.4131 -2.4891 0.8655 O 0 0 0 0 0 0 -0.1436 -2.4492 0.8853 O 0 0 0 0 0 0 1.1605 -0.4379 -0.2449 C 0 0 0 0 0 0 2.3921 0.2223 -0.4201 C 0 0 0 0 0 0 2.4067 1.5844 -0.7807 C 0 0 0 0 0 0 1.1917 2.2759 -0.9645 C 0 0 0 0 0 0 -0.0438 1.6131 -0.7825 C 0 0 0 0 0 0 -0.0537 0.2517 -0.4152 C 0 0 0 0 0 0 -1.3122 2.3101 -0.9758 C 0 0 0 0 0 0 -2.3241 1.7880 -1.6819 N 0 0 0 0 0 0 -3.3564 2.7171 -1.6466 N 0 0 0 0 0 0 -2.9065 3.7352 -0.9108 C 0 0 0 0 0 0 -1.6522 3.5179 -0.4895 N 0 0 0 0 0 0 -0.8798 4.3544 0.3451 C 0 0 0 0 0 0 -0.5531 3.9357 1.6530 C 0 0 0 0 0 0 0.2277 4.7634 2.4827 C 0 0 0 0 0 0 0.6826 6.0093 2.0088 C 0 0 0 0 0 0 0.3569 6.4292 0.7043 C 0 0 0 0 0 0 -0.4229 5.6033 -0.1283 C 0 0 0 0 0 0 -3.8435 5.1715 -0.5192 S 0 0 0 0 0 0 -5.1688 4.3536 0.4376 C 0 0 1 0 0 0 -5.4637 3.4518 -0.1009 H 0 0 0 0 0 0 -4.6617 3.9421 1.8310 C 0 0 0 0 0 0 -6.4461 5.1994 0.5430 C 0 0 0 0 0 0 -7.3768 4.8565 1.2615 O 0 0 0 0 0 0 -6.5170 6.3188 -0.1668 N 0 0 0 0 0 0 3.0331 -4.7948 -0.6320 H 0 0 0 0 0 0 2.1455 -5.4207 -2.0197 H 0 0 0 0 0 0 3.8113 -4.8791 -2.2087 H 0 0 0 0 0 0 2.2548 -3.1361 -3.0987 H 0 0 0 0 0 0 3.1299 -2.5237 -1.7159 H 0 0 0 0 0 0 -0.1251 -4.1865 -2.5045 H 0 0 0 0 0 0 -0.9782 -3.1939 -1.3579 H 0 0 0 0 0 0 -0.4102 -1.1246 -2.7323 H 0 0 0 0 0 0 0.3937 -2.1506 -3.9151 H 0 0 0 0 0 0 -1.3311 -2.3046 -3.6421 H 0 0 0 0 0 0 3.3145 -0.3215 -0.2735 H 0 0 0 0 0 0 3.3483 2.0969 -0.9177 H 0 0 0 0 0 0 1.2112 3.3178 -1.2510 H 0 0 0 0 0 0 -0.9884 -0.2732 -0.2744 H 0 0 0 0 0 0 -0.8981 2.9812 2.0248 H 0 0 0 0 0 0 0.4769 4.4424 3.4841 H 0 0 0 0 0 0 1.2802 6.6444 2.6477 H 0 0 0 0 0 0 0.7039 7.3867 0.3431 H 0 0 0 0 0 0 -0.6709 5.9329 -1.1273 H 0 0 0 0 0 0 -4.3211 4.8089 2.3980 H 0 0 0 0 0 0 -5.4474 3.4561 2.4114 H 0 0 0 0 0 0 -3.8332 3.2381 1.7622 H 0 0 0 0 0 0 -5.7252 6.5760 -0.7373 H 0 0 0 0 0 0 -7.3495 6.8810 -0.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03367641 > 27_S_26_30_29_28 > -23.3911 > 8.2996e-05 > 1 > 27_S_26_30_29_28 $$$$ ZINC03367645 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.3206 -5.0292 6.1220 C 0 0 0 0 0 0 6.5338 -4.2028 5.0985 C 0 0 0 0 0 0 5.3798 -4.9690 4.6040 N 0 0 0 0 0 0 5.5440 -5.7130 3.3435 C 0 0 0 0 0 0 5.5487 -4.7875 2.1161 C 0 0 0 0 0 0 3.8162 -4.7654 5.3306 S 0 0 0 0 0 0 4.0346 -4.3394 6.7208 O 0 0 0 0 0 0 3.0264 -5.9660 5.0218 O 0 0 0 0 0 0 3.1347 -3.3824 4.4211 C 0 0 0 0 0 0 3.4874 -2.0688 4.7856 C 0 0 0 0 0 0 2.9725 -0.9805 4.0540 C 0 0 0 0 0 0 2.1131 -1.2131 2.9610 C 0 0 0 0 0 0 1.7571 -2.5322 2.5973 C 0 0 0 0 0 0 2.2624 -3.6184 3.3419 C 0 0 0 0 0 0 0.8867 -2.7888 1.4530 C 0 0 0 0 0 0 -0.1481 -3.6381 1.4978 N 0 0 0 0 0 0 -0.7237 -3.6339 0.2329 N 0 0 0 0 0 0 0.0093 -2.7935 -0.4987 C 0 0 0 0 0 0 1.0037 -2.2565 0.2226 N 0 0 0 0 0 0 2.0063 -1.3760 -0.2378 C 0 0 0 0 0 0 1.6780 -0.0516 -0.5986 C 0 0 0 0 0 0 2.6846 0.8256 -1.0463 C 0 0 0 0 0 0 4.0189 0.3825 -1.1335 C 0 0 0 0 0 0 4.3482 -0.9391 -0.7743 C 0 0 0 0 0 0 3.3438 -1.8187 -0.3269 C 0 0 0 0 0 0 -0.2669 -2.4546 -2.2022 S 0 0 0 0 0 0 0.0727 -4.1302 -2.8476 C 0 0 2 0 0 0 -0.4139 -4.8489 -2.1866 H 0 0 0 0 0 0 1.5847 -4.4181 -2.8479 C 0 0 0 0 0 0 -0.5390 -4.3754 -4.2348 C 0 0 0 0 0 0 -0.2463 -5.3666 -4.8921 O 0 0 0 0 0 0 -1.3979 -3.4805 -4.7074 N 0 0 0 0 0 0 8.1717 -4.4670 6.5062 H 0 0 0 0 0 0 6.6927 -5.3003 6.9720 H 0 0 0 0 0 0 7.7008 -5.9510 5.6814 H 0 0 0 0 0 0 7.1847 -3.9119 4.2748 H 0 0 0 0 0 0 6.1858 -3.2791 5.5618 H 0 0 0 0 0 0 6.4724 -6.2838 3.3856 H 0 0 0 0 0 0 4.7450 -6.4500 3.2499 H 0 0 0 0 0 0 4.6219 -4.2232 2.0327 H 0 0 0 0 0 0 6.3729 -4.0756 2.1425 H 0 0 0 0 0 0 5.6553 -5.3718 1.2018 H 0 0 0 0 0 0 4.1466 -1.9083 5.6265 H 0 0 0 0 0 0 3.2362 0.0304 4.3309 H 0 0 0 0 0 0 1.7220 -0.3734 2.4041 H 0 0 0 0 0 0 1.9966 -4.6335 3.0810 H 0 0 0 0 0 0 0.6558 0.2942 -0.5363 H 0 0 0 0 0 0 2.4328 1.8387 -1.3255 H 0 0 0 0 0 0 4.7901 1.0566 -1.4794 H 0 0 0 0 0 0 5.3718 -1.2782 -0.8445 H 0 0 0 0 0 0 3.6036 -2.8317 -0.0544 H 0 0 0 0 0 0 2.1215 -3.7016 -3.4703 H 0 0 0 0 0 0 2.0001 -4.3688 -1.8422 H 0 0 0 0 0 0 1.7985 -5.4159 -3.2339 H 0 0 0 0 0 0 -1.6035 -2.6680 -4.1449 H 0 0 0 0 0 0 -1.8085 -3.6313 -5.6137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03367645 > 27_R_26_30_29_28 > -22.4269 > 5.75823e-05 > 1 > 27_R_26_30_29_28 $$$$ ZINC03368314 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.8127 -6.3952 2.3817 C 0 0 0 0 0 0 10.7659 -7.0893 1.7169 O 0 0 0 0 0 0 10.9150 -8.4422 1.4844 C 0 0 0 0 0 0 11.9905 -9.2032 2.0118 C 0 0 0 0 0 0 12.1045 -10.5783 1.7332 C 0 0 0 0 0 0 11.1495 -11.2150 0.9222 C 0 0 0 0 0 0 10.0768 -10.4734 0.3961 C 0 0 0 0 0 0 9.9479 -9.0957 0.6768 C 0 0 0 0 0 0 8.8050 -8.3801 0.1071 C 0 0 0 0 0 0 8.4690 -8.4486 -1.1892 N 0 0 0 0 0 0 7.3299 -7.6673 -1.3510 N 0 0 0 0 0 0 7.0379 -7.1871 -0.1396 C 0 0 0 0 0 0 7.9224 -7.6121 0.7727 N 0 0 0 0 0 0 7.9099 -7.3297 2.1593 N 0 0 0 0 0 0 5.6813 -6.1290 0.2486 S 0 0 0 0 0 0 4.6511 -6.4397 -1.2203 C 0 0 0 0 0 0 3.2987 -5.7380 -1.1710 C 0 0 0 0 0 0 2.2928 -6.3794 -1.4647 O 0 0 0 0 0 0 3.3383 -4.4423 -0.8081 N 0 0 0 0 0 0 2.3193 -3.5770 -0.6807 C 0 0 0 0 0 0 1.1381 -3.8290 -0.9025 O 0 0 0 0 0 0 2.7620 -2.3674 -0.2886 N 0 0 0 0 0 0 2.0101 -1.1933 -0.0014 C 0 0 0 0 0 0 0.6413 -1.2046 0.3613 C 0 0 0 0 0 0 -0.0255 -0.0011 0.6597 C 0 0 0 0 0 0 0.6618 1.2252 0.6128 C 0 0 0 0 0 0 2.0305 1.2472 0.2411 C 0 0 0 0 0 0 2.6959 0.0399 -0.0454 C 0 0 0 0 0 0 2.7319 2.4293 0.1630 O 0 0 0 0 0 0 1.9145 3.5937 0.1139 C 0 0 0 0 0 0 0.8240 3.5003 1.1925 C 0 0 0 0 0 0 -0.0146 2.3820 0.9256 O 0 0 0 0 0 0 11.5739 -5.3322 2.4151 H 0 0 0 0 0 0 11.9280 -6.7381 3.4107 H 0 0 0 0 0 0 12.7621 -6.5021 1.8549 H 0 0 0 0 0 0 12.7494 -8.7558 2.6350 H 0 0 0 0 0 0 12.9307 -11.1449 2.1385 H 0 0 0 0 0 0 11.2397 -12.2692 0.7010 H 0 0 0 0 0 0 9.3448 -10.9623 -0.2317 H 0 0 0 0 0 0 7.6991 -8.1949 2.6356 H 0 0 0 0 0 0 8.8599 -7.0772 2.4036 H 0 0 0 0 0 0 4.4873 -7.5143 -1.3154 H 0 0 0 0 0 0 5.1805 -6.1193 -2.1180 H 0 0 0 0 0 0 4.2583 -4.1094 -0.5889 H 0 0 0 0 0 0 3.7576 -2.2464 -0.2306 H 0 0 0 0 0 0 0.0806 -2.1252 0.4284 H 0 0 0 0 0 0 -1.0688 -0.0203 0.9372 H 0 0 0 0 0 0 3.7401 0.0785 -0.3165 H 0 0 0 0 0 0 2.5393 4.4713 0.2796 H 0 0 0 0 0 0 1.4714 3.6943 -0.8780 H 0 0 0 0 0 0 1.2668 3.4029 2.1848 H 0 0 0 0 0 0 0.2153 4.4046 1.1974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03368314 > 18.7285 > 9.91754e-05 > 1 $$$$ ZINC03376333 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.9337 5.9829 -7.9168 C 0 0 0 0 0 0 3.4074 7.0084 -6.9339 C 0 0 0 0 0 0 2.8555 8.2177 -7.4033 C 0 0 0 0 0 0 2.3788 9.1740 -6.4878 C 0 0 0 0 0 0 2.4413 8.9219 -5.1055 C 0 0 0 0 0 0 2.9814 7.7094 -4.6260 C 0 0 0 0 0 0 3.4767 6.7610 -5.5463 C 0 0 0 0 0 0 3.0345 7.4458 -3.3089 N 0 0 0 0 0 0 1.7848 7.6518 -2.1389 S 0 0 0 0 0 0 2.2460 6.8971 -0.9652 O 0 0 0 0 0 0 1.5442 9.0997 -2.0549 O 0 0 0 0 0 0 0.3707 6.8401 -2.9254 C 0 0 0 0 0 0 -0.4283 7.6420 -3.7655 C 0 0 0 0 0 0 -1.5096 7.0919 -4.4870 C 0 0 0 0 0 0 -1.8096 5.7197 -4.3232 C 0 0 0 0 0 0 -1.0224 4.9134 -3.4794 C 0 0 0 0 0 0 0.0819 5.4552 -2.7867 C 0 0 0 0 0 0 0.9184 4.5234 -1.9266 C 0 0 0 0 0 0 -2.2720 7.9634 -5.4225 C 0 0 0 0 0 0 -2.0355 9.1593 -5.5822 O 0 0 0 0 0 0 -3.2084 7.2803 -6.1238 O 0 0 0 0 0 0 -3.9425 7.9110 -7.1776 C 0 0 2 0 0 0 -4.1894 8.9411 -6.9111 H 0 0 0 0 0 0 -5.2608 7.1503 -7.3784 C 0 0 0 0 0 0 -3.1195 7.9376 -8.4810 C 0 0 0 0 0 0 -3.4845 8.6400 -9.4192 O 0 0 0 0 0 0 -2.0384 7.1447 -8.5429 N 0 0 0 0 0 0 -1.0010 7.1477 -9.5705 C 0 0 0 0 0 0 -0.4369 8.5143 -9.9383 C 0 0 0 0 0 0 -0.1696 8.8243 -11.2981 C 0 0 0 0 0 0 0.3790 10.0756 -11.6619 C 0 0 0 0 0 0 0.6523 10.9937 -10.6364 C 0 0 0 0 0 0 0.3973 10.6975 -9.3143 C 0 0 0 0 0 0 -0.1471 9.4639 -8.9266 C 0 0 0 0 0 0 0.7590 11.7473 -8.5347 O 0 0 0 0 0 0 1.2348 12.7324 -9.4151 C 0 0 0 0 0 0 1.1793 12.2406 -10.7299 O 0 0 0 0 0 0 5.0070 6.1139 -8.0570 H 0 0 0 0 0 0 3.7547 4.9698 -7.5556 H 0 0 0 0 0 0 3.4472 6.0850 -8.8874 H 0 0 0 0 0 0 2.8005 8.4254 -8.4631 H 0 0 0 0 0 0 1.9658 10.1068 -6.8440 H 0 0 0 0 0 0 2.0790 9.6755 -4.4211 H 0 0 0 0 0 0 3.9017 5.8324 -5.1939 H 0 0 0 0 0 0 3.6931 6.7403 -3.0269 H 0 0 0 0 0 0 -0.1804 8.6888 -3.8752 H 0 0 0 0 0 0 -2.6383 5.2653 -4.8478 H 0 0 0 0 0 0 -1.2667 3.8653 -3.3779 H 0 0 0 0 0 0 0.7957 4.7666 -0.8706 H 0 0 0 0 0 0 0.6252 3.4822 -2.0614 H 0 0 0 0 0 0 1.9750 4.6012 -2.1833 H 0 0 0 0 0 0 -5.8620 7.1657 -6.4696 H 0 0 0 0 0 0 -5.8542 7.6030 -8.1742 H 0 0 0 0 0 0 -5.0829 6.1089 -7.6473 H 0 0 0 0 0 0 -1.8698 6.5767 -7.7277 H 0 0 0 0 0 0 -0.1764 6.5185 -9.2345 H 0 0 0 0 0 0 -1.4117 6.6738 -10.4633 H 0 0 0 0 0 0 -0.3905 8.1034 -12.0715 H 0 0 0 0 0 0 0.5812 10.3224 -12.6934 H 0 0 0 0 0 0 -0.3356 9.2564 -7.8836 H 0 0 0 0 0 0 2.2645 12.9854 -9.1604 H 0 0 0 0 0 0 0.6128 13.6246 -9.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03376333 > 22_R_21_25_24_23 > -17.4137 > 8.2975e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC03377880 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.9372 -0.3766 -3.0093 C 0 0 0 0 0 0 -9.0725 -0.0326 -2.0309 C 0 0 0 0 0 0 -10.3939 -0.6620 -2.4928 C 0 0 0 0 0 0 -8.7609 -0.4380 -0.5701 C 0 0 0 0 0 0 -7.5382 0.1422 -0.0279 N 0 0 0 0 0 0 -6.3148 -0.5336 0.0518 C 0 0 0 0 0 0 -5.1940 0.0403 0.6118 C 0 0 0 0 0 0 -5.2775 1.4161 1.1374 C 0 0 0 0 0 0 -4.3523 2.0032 1.7062 O 0 0 0 0 0 0 -6.5165 2.0664 0.9869 N 0 0 0 0 0 0 -7.6596 1.4750 0.4309 C 0 0 0 0 0 0 -8.7278 2.0882 0.3563 O 0 0 0 0 0 0 -6.6107 3.4258 1.4906 C 0 0 0 0 0 0 -3.8882 -0.7107 0.6560 C 0 0 0 0 0 0 -3.8236 -1.9466 0.6596 O 0 0 0 0 0 0 -2.5631 0.0676 0.6635 C 0 0 0 0 0 0 -1.1438 -0.9264 0.0944 S 0 0 0 0 0 0 0.1029 0.3082 0.2249 C 0 0 0 0 0 0 -0.0885 1.5944 0.5362 N 0 0 0 0 0 0 1.1700 2.1894 0.5116 N 0 0 0 0 0 0 2.0321 1.2214 0.1781 C 0 0 0 0 0 0 1.3989 0.0505 0.0077 N 0 0 0 0 0 0 1.9603 -1.1989 -0.3379 N 0 0 0 0 0 0 3.5116 1.4149 0.0237 C 0 0 0 0 0 0 4.0324 1.1217 -1.3817 C 0 0 0 0 0 0 4.8152 -0.0386 -1.5750 C 0 0 0 0 0 0 5.3140 -0.3664 -2.8478 C 0 0 0 0 0 0 5.0378 0.4670 -3.9449 C 0 0 0 0 0 0 4.2651 1.6322 -3.7713 C 0 0 0 0 0 0 3.7577 1.9721 -2.4878 C 0 0 0 0 0 0 2.9906 3.1551 -2.3542 C 0 0 0 0 0 0 2.7300 3.9741 -3.4691 C 0 0 0 0 0 0 3.2343 3.6263 -4.7347 C 0 0 0 0 0 0 4.0018 2.4572 -4.8845 C 0 0 0 0 0 0 -6.2937 -1.8102 -0.5051 N 0 0 0 0 0 0 -8.1884 -0.0696 -4.0249 H 0 0 0 0 0 0 -7.0109 0.1320 -2.7416 H 0 0 0 0 0 0 -7.7361 -1.4477 -3.0279 H 0 0 0 0 0 0 -9.2091 1.0496 -2.0617 H 0 0 0 0 0 0 -11.2158 -0.3742 -1.8361 H 0 0 0 0 0 0 -10.6546 -0.3371 -3.5006 H 0 0 0 0 0 0 -10.3378 -1.7510 -2.4983 H 0 0 0 0 0 0 -8.6972 -1.5185 -0.4595 H 0 0 0 0 0 0 -9.5745 -0.1574 0.1029 H 0 0 0 0 0 0 -5.7233 3.9734 1.1675 H 0 0 0 0 0 0 -7.4873 3.9342 1.0890 H 0 0 0 0 0 0 -6.6627 3.3580 2.5780 H 0 0 0 0 0 0 -2.3605 0.4200 1.6752 H 0 0 0 0 0 0 -2.6544 0.9441 0.0217 H 0 0 0 0 0 0 1.2049 -1.8713 -0.2999 H 0 0 0 0 0 0 2.2490 -1.1310 -1.3045 H 0 0 0 0 0 0 3.7715 2.4370 0.3003 H 0 0 0 0 0 0 4.0128 0.7756 0.7505 H 0 0 0 0 0 0 5.0338 -0.6930 -0.7430 H 0 0 0 0 0 0 5.9094 -1.2578 -2.9835 H 0 0 0 0 0 0 5.4246 0.2090 -4.9201 H 0 0 0 0 0 0 2.5846 3.4612 -1.4025 H 0 0 0 0 0 0 2.1401 4.8716 -3.3501 H 0 0 0 0 0 0 3.0337 4.2561 -5.5893 H 0 0 0 0 0 0 4.3876 2.1975 -5.8595 H 0 0 0 0 0 0 -5.4942 -2.4159 -0.3265 H 0 0 0 0 0 0 -7.1268 -2.2681 -0.8429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03377880 > 57.9547 > 8.30591e-05 > 1 $$$$ ZINC03391415 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.9570 2.4625 4.7376 C 0 0 0 0 0 0 -4.7710 2.0758 3.8781 C 0 0 0 0 0 0 -4.7291 0.8065 3.2618 C 0 0 0 0 0 0 -3.6233 0.4445 2.4669 C 0 0 0 0 0 0 -2.5653 1.3565 2.2871 C 0 0 0 0 0 0 -2.5936 2.6184 2.9115 C 0 0 0 0 0 0 -3.7002 2.9792 3.7056 C 0 0 0 0 0 0 -1.1705 0.9068 1.2560 S 0 0 0 0 0 0 -1.0958 -0.5599 1.1869 O 0 0 0 0 0 0 -0.0059 1.7002 1.6746 O 0 0 0 0 0 0 -1.6394 1.4710 -0.3165 N 0 0 0 0 0 0 -2.6364 0.7086 -1.0914 C 0 0 0 0 0 0 -4.0136 1.3990 -1.0735 C 0 0 0 0 0 0 -3.8837 2.8005 -1.4930 N 0 0 0 0 0 0 -2.9833 3.5525 -0.6108 C 0 0 0 0 0 0 -1.5808 2.9157 -0.6142 C 0 0 0 0 0 0 -4.4191 3.3442 -2.6120 C 0 0 0 0 0 0 -4.2274 4.5212 -2.9171 O 0 0 0 0 0 0 -5.2896 2.4696 -3.5235 C 0 0 0 0 0 0 -5.9216 3.3011 -5.0175 S 0 0 0 0 0 0 -6.8024 1.9484 -5.7198 C 0 0 0 0 0 0 -6.9669 0.7456 -5.1655 N 0 0 0 0 0 0 -7.7372 0.0167 -6.0642 N 0 0 0 0 0 0 -7.9840 0.8196 -7.1113 C 0 0 0 0 0 0 -7.4150 2.0238 -6.9076 N 0 0 0 0 0 0 -7.4723 3.1710 -7.7348 N 0 0 0 0 0 0 -8.7809 0.4008 -8.2672 C 0 0 0 0 0 0 -9.9008 -0.4369 -8.0765 C 0 0 0 0 0 0 -10.6851 -0.8497 -9.1718 C 0 0 0 0 0 0 -10.3585 -0.4302 -10.4850 C 0 0 0 0 0 0 -9.2372 0.4016 -10.6714 C 0 0 0 0 0 0 -8.4527 0.8135 -9.5767 C 0 0 0 0 0 0 -11.0670 -0.7828 -11.6121 O 0 0 0 0 0 0 -12.1897 -1.6386 -11.4573 C 0 0 0 0 0 0 -5.7769 2.1810 5.7755 H 0 0 0 0 0 0 -6.1325 3.5381 4.6995 H 0 0 0 0 0 0 -6.8651 1.9625 4.3993 H 0 0 0 0 0 0 -5.5395 0.1049 3.4001 H 0 0 0 0 0 0 -3.5778 -0.5254 1.9932 H 0 0 0 0 0 0 -1.7665 3.2999 2.7741 H 0 0 0 0 0 0 -3.7201 3.9482 4.1842 H 0 0 0 0 0 0 -2.2786 0.6196 -2.1179 H 0 0 0 0 0 0 -2.7138 -0.3105 -0.7102 H 0 0 0 0 0 0 -4.4280 1.3815 -0.0655 H 0 0 0 0 0 0 -4.7121 0.8188 -1.6746 H 0 0 0 0 0 0 -3.4011 3.5531 0.3954 H 0 0 0 0 0 0 -2.8988 4.6048 -0.8879 H 0 0 0 0 0 0 -0.9279 3.4242 0.0964 H 0 0 0 0 0 0 -1.1198 3.0479 -1.5939 H 0 0 0 0 0 0 -4.7052 1.6057 -3.8414 H 0 0 0 0 0 0 -6.1425 2.1088 -2.9481 H 0 0 0 0 0 0 -8.3835 3.5857 -7.6009 H 0 0 0 0 0 0 -6.7927 3.8242 -7.3660 H 0 0 0 0 0 0 -10.1597 -0.7674 -7.0805 H 0 0 0 0 0 0 -11.5315 -1.4899 -8.9766 H 0 0 0 0 0 0 -8.9755 0.7234 -11.6689 H 0 0 0 0 0 0 -7.5917 1.4416 -9.7516 H 0 0 0 0 0 0 -11.9017 -2.6013 -11.0328 H 0 0 0 0 0 0 -12.9564 -1.1809 -10.8307 H 0 0 0 0 0 0 -12.6337 -1.8293 -12.4342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03391415 > 25.118 > 0.000129244 > 1 $$$$ ZINC03401316 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.3070 11.7439 -0.7065 C 0 0 0 0 0 0 4.1959 10.2356 -0.8804 C 0 0 0 0 0 0 5.1954 9.5378 -0.7342 O 0 0 0 0 0 0 2.9703 9.7659 -1.1701 N 0 0 0 0 0 0 2.5631 8.4230 -1.3944 C 0 0 0 0 0 0 3.4456 7.4070 -1.8404 C 0 0 0 0 0 0 2.9704 6.0992 -2.0634 C 0 0 0 0 0 0 1.6113 5.8056 -1.8477 C 0 0 0 0 0 0 0.7228 6.8075 -1.4172 C 0 0 0 0 0 0 1.1981 8.1158 -1.1977 C 0 0 0 0 0 0 0.9967 4.1435 -2.1066 S 0 0 0 0 0 0 2.0728 3.2905 -2.6318 O 0 0 0 0 0 0 -0.2927 4.2466 -2.8043 O 0 0 0 0 0 0 0.6623 3.6048 -0.5021 N 0 0 2 0 0 0 1.8351 3.3712 0.3565 C 0 0 0 0 0 0 -0.3904 2.5780 -0.3844 C 0 0 0 0 0 0 -0.0033 1.2057 -0.9399 C 0 0 0 0 0 0 0.5079 0.3433 -0.2226 O 0 0 0 0 0 0 -0.2556 1.0774 -2.2536 O 0 0 0 0 0 0 0.0934 -0.1081 -2.9679 C 0 0 0 0 0 0 -0.9470 -1.2144 -2.7374 C 0 0 0 0 0 0 -1.6968 -1.5601 -3.6476 O 0 0 0 0 0 0 -1.0012 -1.7471 -1.5102 N 0 0 0 0 0 0 -2.0216 -2.6536 -0.9998 C 0 0 1 0 0 0 -2.5949 -3.0713 -1.8305 H 0 0 0 0 0 0 -1.3268 -3.8282 -0.2857 C 0 0 0 0 0 0 -2.2928 -4.6194 0.5985 C 0 0 0 0 0 0 -2.8951 -3.7223 1.6838 C 0 0 0 0 0 0 -3.4520 -2.4197 1.1330 C 0 0 0 0 0 0 -3.0420 -1.9115 -0.1278 C 0 0 0 0 0 0 -3.6088 -0.7026 -0.5946 C 0 0 0 0 0 0 -4.5461 0.0027 0.1824 C 0 0 0 0 0 0 -4.9346 -0.4975 1.4375 C 0 0 0 0 0 0 -4.3901 -1.7061 1.9086 C 0 0 0 0 0 0 3.9801 12.2603 -1.6090 H 0 0 0 0 0 0 3.6998 12.0791 0.1341 H 0 0 0 0 0 0 5.3420 12.0270 -0.5110 H 0 0 0 0 0 0 2.2353 10.4544 -1.1772 H 0 0 0 0 0 0 4.4904 7.6109 -2.0251 H 0 0 0 0 0 0 3.6414 5.3224 -2.4004 H 0 0 0 0 0 0 -0.3174 6.5600 -1.2619 H 0 0 0 0 0 0 0.5044 8.8757 -0.8684 H 0 0 0 0 0 0 2.4371 2.5467 -0.0296 H 0 0 0 0 0 0 2.4655 4.2600 0.3900 H 0 0 0 0 0 0 1.5313 3.1343 1.3765 H 0 0 0 0 0 0 -1.2916 2.9206 -0.8944 H 0 0 0 0 0 0 -0.6696 2.4612 0.6626 H 0 0 0 0 0 0 0.1270 0.1327 -4.0308 H 0 0 0 0 0 0 1.0903 -0.4614 -2.6979 H 0 0 0 0 0 0 -0.3716 -1.3434 -0.8262 H 0 0 0 0 0 0 -0.8521 -4.4819 -1.0185 H 0 0 0 0 0 0 -0.5262 -3.4490 0.3513 H 0 0 0 0 0 0 -1.7865 -5.4708 1.0541 H 0 0 0 0 0 0 -3.0922 -5.0271 -0.0219 H 0 0 0 0 0 0 -2.1334 -3.4749 2.4244 H 0 0 0 0 0 0 -3.6815 -4.2627 2.2126 H 0 0 0 0 0 0 -3.3355 -0.3118 -1.5639 H 0 0 0 0 0 0 -4.9718 0.9234 -0.1895 H 0 0 0 0 0 0 -5.6559 0.0406 2.0351 H 0 0 0 0 0 0 -4.6993 -2.0865 2.8714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03401316 > 24_S_23_30_26_25 > -45.8958 > 0.000119979 > 1 > 14_R_11_16_15 > 24_S_23_30_26_25 $$$$ ZINC03401801 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.3803 1.8648 -10.0774 C 0 0 0 0 0 0 1.6099 0.8918 -9.3871 O 0 0 0 0 0 0 1.3809 1.0791 -8.0421 C 0 0 0 0 0 0 0.5917 0.1122 -7.3894 C 0 0 0 0 0 0 0.3050 0.2209 -6.0148 C 0 0 0 0 0 0 0.8100 1.3044 -5.2638 C 0 0 0 0 0 0 1.5968 2.2785 -5.9148 C 0 0 0 0 0 0 1.8827 2.1700 -7.2902 C 0 0 0 0 0 0 0.5318 1.4364 -3.8317 C 0 0 0 0 0 0 0.3095 2.6173 -3.2356 N 0 0 0 0 0 0 0.0975 2.3581 -1.8863 N 0 0 0 0 0 0 0.2142 1.0374 -1.7462 C 0 0 0 0 0 0 0.4821 0.4472 -2.9182 N 0 0 0 0 0 0 0.7149 -0.9353 -3.1151 N 0 0 0 0 0 0 0.0632 0.1338 -0.2385 S 0 0 0 0 0 0 -0.2437 1.5343 0.8957 C 0 0 0 0 0 0 -0.4413 1.1467 2.3617 C 0 0 0 0 0 0 -0.6702 2.0284 3.1854 O 0 0 0 0 0 0 -0.3689 -0.1628 2.6580 N 0 0 0 0 0 0 -0.5131 -0.8083 3.9141 C 0 0 0 0 0 0 -0.8889 -2.1699 3.9065 C 0 0 0 0 0 0 -1.0388 -2.8746 5.1175 C 0 0 0 0 0 0 -0.8057 -2.2182 6.3406 C 0 0 0 0 0 0 -0.4009 -0.8709 6.3612 C 0 0 0 0 0 0 -0.2558 -0.1653 5.1504 C 0 0 0 0 0 0 -1.0079 -3.1106 7.8814 S 0 0 0 0 0 0 -0.9014 -4.5499 7.5997 O 0 0 0 0 0 0 -0.1536 -2.4806 8.8987 O 0 0 0 0 0 0 -2.6568 -2.7897 8.3178 N 0 0 0 0 0 0 -3.0211 -1.4825 8.9007 C 0 0 0 0 0 0 -3.7146 -0.5744 7.8683 C 0 0 0 0 0 0 -4.9047 -1.2838 7.2118 C 0 0 0 0 0 0 -4.4385 -2.6029 6.5845 C 0 0 0 0 0 0 -3.7497 -3.5021 7.6269 C 0 0 0 0 0 0 2.4617 1.5809 -11.1266 H 0 0 0 0 0 0 1.9092 2.8479 -10.0379 H 0 0 0 0 0 0 3.3919 1.9314 -9.6749 H 0 0 0 0 0 0 0.1988 -0.7206 -7.9545 H 0 0 0 0 0 0 -0.3137 -0.5286 -5.5439 H 0 0 0 0 0 0 1.9829 3.1183 -5.3542 H 0 0 0 0 0 0 2.4883 2.9392 -7.7442 H 0 0 0 0 0 0 1.6851 -1.0370 -3.3783 H 0 0 0 0 0 0 0.5988 -1.3796 -2.2142 H 0 0 0 0 0 0 0.5925 2.2323 0.8389 H 0 0 0 0 0 0 -1.1316 2.0753 0.5660 H 0 0 0 0 0 0 -0.2491 -0.7578 1.8510 H 0 0 0 0 0 0 -1.0742 -2.6841 2.9746 H 0 0 0 0 0 0 -1.3336 -3.9139 5.1194 H 0 0 0 0 0 0 -0.2077 -0.3863 7.3072 H 0 0 0 0 0 0 0.0620 0.8665 5.1922 H 0 0 0 0 0 0 -3.6877 -1.6572 9.7460 H 0 0 0 0 0 0 -2.1374 -0.9913 9.3100 H 0 0 0 0 0 0 -3.0045 -0.2665 7.1014 H 0 0 0 0 0 0 -4.0508 0.3429 8.3531 H 0 0 0 0 0 0 -5.3547 -0.6424 6.4534 H 0 0 0 0 0 0 -5.6765 -1.4799 7.9573 H 0 0 0 0 0 0 -3.7569 -2.3956 5.7597 H 0 0 0 0 0 0 -5.2898 -3.1286 6.1504 H 0 0 0 0 0 0 -3.3716 -4.4117 7.1587 H 0 0 0 0 0 0 -4.4752 -3.8261 8.3739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03401801 > 13.5217 > 0.000105987 > 1 $$$$ ZINC03405581 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8694 1.5870 -1.5510 C 0 0 0 0 0 0 0.3302 1.1617 -2.1538 C 0 0 0 0 0 0 1.5523 1.7528 -1.7766 C 0 0 0 0 0 0 1.5772 2.7718 -0.7999 C 0 0 0 0 0 0 0.3735 3.1967 -0.1910 C 0 0 0 0 0 0 -0.8455 2.6007 -0.5725 C 0 0 0 0 0 0 0.3524 4.1734 0.7460 F 0 0 0 0 0 0 3.1723 3.4874 -0.3646 S 0 0 0 0 0 0 3.1736 3.8895 1.0481 O 0 0 0 0 0 0 4.2305 2.6025 -0.8739 O 0 0 0 0 0 0 3.2558 4.9405 -1.3027 N 0 0 2 0 0 0 2.4850 6.1199 -0.8944 C 0 0 0 0 0 0 1.7269 6.5516 -2.1477 C 0 0 0 0 0 0 2.6621 6.1447 -3.2822 C 0 0 0 0 0 0 3.3324 4.8576 -2.7755 C 0 0 1 0 0 0 2.7362 4.0067 -3.1049 H 0 0 0 0 0 0 4.7398 4.6714 -3.3589 C 0 0 0 0 0 0 4.9022 4.6475 -4.5763 O 0 0 0 0 0 0 5.7454 4.5403 -2.4892 N 0 0 0 0 0 0 7.1382 4.2975 -2.8356 C 0 0 0 0 0 0 7.3832 2.8117 -3.1429 C 0 0 0 0 0 0 8.8372 2.5307 -3.4707 C 0 0 0 0 0 0 9.3133 2.7304 -4.7849 C 0 0 0 0 0 0 10.6650 2.4763 -5.0920 C 0 0 0 0 0 0 11.5364 2.0271 -4.0820 C 0 0 0 0 0 0 11.0689 1.8217 -2.7695 C 0 0 0 0 0 0 9.7168 2.0765 -2.4638 C 0 0 0 0 0 0 13.2461 1.6850 -4.4896 S 0 0 0 0 0 0 13.8829 2.9052 -5.0006 O 0 0 0 0 0 0 13.8470 0.9089 -3.3971 O 0 0 0 0 0 0 13.1151 0.6170 -5.8050 N 0 0 0 0 0 0 -1.8087 1.1339 -1.8360 H 0 0 0 0 0 0 0.3145 0.3809 -2.9017 H 0 0 0 0 0 0 2.4754 1.4261 -2.2336 H 0 0 0 0 0 0 -1.7646 2.9262 -0.1074 H 0 0 0 0 0 0 1.8232 5.9088 -0.0548 H 0 0 0 0 0 0 3.1811 6.8958 -0.5728 H 0 0 0 0 0 0 0.7885 6.0001 -2.2214 H 0 0 0 0 0 0 1.4918 7.6165 -2.1529 H 0 0 0 0 0 0 2.1326 5.9908 -4.2231 H 0 0 0 0 0 0 3.4053 6.9270 -3.4490 H 0 0 0 0 0 0 5.4772 4.5245 -1.5134 H 0 0 0 0 0 0 7.4236 4.9160 -3.6889 H 0 0 0 0 0 0 7.7612 4.6130 -1.9983 H 0 0 0 0 0 0 7.0768 2.1977 -2.2945 H 0 0 0 0 0 0 6.7661 2.4953 -3.9854 H 0 0 0 0 0 0 8.6444 3.0809 -5.5588 H 0 0 0 0 0 0 11.0442 2.6250 -6.0928 H 0 0 0 0 0 0 11.7493 1.4728 -2.0060 H 0 0 0 0 0 0 9.3595 1.9227 -1.4552 H 0 0 0 0 0 0 12.8260 -0.2928 -5.4536 H 0 0 0 0 0 0 14.0274 0.5558 -6.2512 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03405581 > 15_S_11_17_14_16 > -27.8221 > 9.41052e-05 > 1 > 11_R_8_15_12 > 15_S_11_17_14_16 $$$$ ZINC03405586 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7926 1.9613 4.5777 C 0 0 0 0 0 0 -1.6515 3.1394 3.8187 C 0 0 0 0 0 0 -1.6820 3.0747 2.4114 C 0 0 0 0 0 0 -1.8500 1.8332 1.7620 C 0 0 0 0 0 0 -1.9967 0.6503 2.5228 C 0 0 0 0 0 0 -1.9653 0.7218 3.9301 C 0 0 0 0 0 0 -2.1518 -0.5598 1.9351 F 0 0 0 0 0 0 -1.8838 1.8136 -0.0383 S 0 0 0 0 0 0 -2.1710 3.1766 -0.5085 O 0 0 0 0 0 0 -2.7022 0.6896 -0.5136 O 0 0 0 0 0 0 -0.2431 1.4851 -0.4840 N 0 0 1 0 0 0 0.7685 2.5264 -0.2742 C 0 0 0 0 0 0 1.8766 1.8462 0.5236 C 0 0 0 0 0 0 1.8362 0.4117 0.0119 C 0 0 0 0 0 0 0.3452 0.1437 -0.2704 C 0 0 2 0 0 0 -0.0974 -0.2934 0.6228 H 0 0 0 0 0 0 0.1383 -0.8669 -1.4133 C 0 0 0 0 0 0 0.9871 -1.7264 -1.6438 O 0 0 0 0 0 0 -0.9903 -0.7723 -2.1212 N 0 0 0 0 0 0 -1.3636 -1.6305 -3.2367 C 0 0 0 0 0 0 -1.9396 -2.9686 -2.7471 C 0 0 0 0 0 0 -2.3590 -3.8624 -3.8985 C 0 0 0 0 0 0 -3.6950 -3.8510 -4.3554 C 0 0 0 0 0 0 -4.0801 -4.6790 -5.4290 C 0 0 0 0 0 0 -3.1263 -5.5116 -6.0443 C 0 0 0 0 0 0 -1.7924 -5.5309 -5.5932 C 0 0 0 0 0 0 -1.4090 -4.7026 -4.5192 C 0 0 0 0 0 0 -3.6352 -6.5755 -7.3916 S 0 0 0 0 0 0 -4.2059 -5.7614 -8.4719 O 0 0 0 0 0 0 -2.5715 -7.5544 -7.6514 O 0 0 0 0 0 0 -4.9223 -7.4530 -6.7127 N 0 0 0 0 0 0 -1.7723 2.0076 5.6577 H 0 0 0 0 0 0 -1.5250 4.0921 4.3144 H 0 0 0 0 0 0 -1.5820 3.9759 1.8237 H 0 0 0 0 0 0 -2.0754 -0.1824 4.5110 H 0 0 0 0 0 0 1.1333 2.8587 -1.2473 H 0 0 0 0 0 0 0.3594 3.3964 0.2410 H 0 0 0 0 0 0 1.6393 1.8700 1.5881 H 0 0 0 0 0 0 2.8496 2.3186 0.3837 H 0 0 0 0 0 0 2.2544 -0.2977 0.7266 H 0 0 0 0 0 0 2.4257 0.3374 -0.9043 H 0 0 0 0 0 0 -1.6610 -0.0763 -1.8045 H 0 0 0 0 0 0 -2.1033 -1.1044 -3.8408 H 0 0 0 0 0 0 -0.4982 -1.8005 -3.8803 H 0 0 0 0 0 0 -1.2009 -3.4976 -2.1428 H 0 0 0 0 0 0 -2.7966 -2.7921 -2.0955 H 0 0 0 0 0 0 -4.4271 -3.2082 -3.8873 H 0 0 0 0 0 0 -5.0983 -4.6823 -5.7904 H 0 0 0 0 0 0 -1.0718 -6.1770 -6.0734 H 0 0 0 0 0 0 -0.3840 -4.7118 -4.1747 H 0 0 0 0 0 0 -5.4224 -7.9122 -7.4704 H 0 0 0 0 0 0 -4.5386 -8.1402 -6.0683 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03405586 > 15_R_11_17_14_16 > -28.0101 > 6.47766e-05 > 1 > 11_S_8_15_12 > 15_R_11_17_14_16 $$$$ ZINC03406080 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 14.3325 -11.4720 1.7956 C 0 0 0 0 0 0 12.9685 -11.6660 2.1400 O 0 0 0 0 0 0 12.0371 -10.7938 1.6219 C 0 0 0 0 0 0 10.6889 -11.0305 1.9536 C 0 0 0 0 0 0 9.6672 -10.1905 1.4698 C 0 0 0 0 0 0 9.9796 -9.0890 0.6439 C 0 0 0 0 0 0 11.3288 -8.8513 0.3046 C 0 0 0 0 0 0 12.3507 -9.6925 0.7878 C 0 0 0 0 0 0 8.9359 -8.1967 0.1334 C 0 0 0 0 0 0 8.9689 -7.6639 -1.0973 N 0 0 0 0 0 0 7.8345 -6.8710 -1.2275 N 0 0 0 0 0 0 7.1890 -6.9653 -0.0643 C 0 0 0 0 0 0 7.8426 -7.7635 0.7914 N 0 0 0 0 0 0 7.4637 -8.0448 2.1278 N 0 0 0 0 0 0 5.6923 -6.1316 0.3463 S 0 0 0 0 0 0 4.9941 -5.9941 -1.3264 C 0 0 0 0 0 0 3.5946 -5.3951 -1.3240 C 0 0 0 0 0 0 2.6531 -6.0963 -1.6858 O 0 0 0 0 0 0 3.5256 -4.1171 -0.9073 N 0 0 0 0 0 0 2.4388 -3.3374 -0.7834 C 0 0 0 0 0 0 1.2875 -3.6732 -1.0462 O 0 0 0 0 0 0 2.7741 -2.1111 -0.3398 N 0 0 0 0 0 0 1.9230 -1.0121 -0.0327 C 0 0 0 0 0 0 0.5525 -1.1468 0.2978 C 0 0 0 0 0 0 -0.2164 -0.0121 0.6196 C 0 0 0 0 0 0 0.3691 1.2667 0.6282 C 0 0 0 0 0 0 1.7386 1.4123 0.2890 C 0 0 0 0 0 0 2.5063 0.2734 -0.0211 C 0 0 0 0 0 0 2.3425 2.6492 0.2653 O 0 0 0 0 0 0 1.4338 3.7446 0.2348 C 0 0 0 0 0 0 0.3327 3.5266 1.2844 C 0 0 0 0 0 0 -0.4059 2.3535 0.9626 O 0 0 0 0 0 0 14.4867 -11.5479 0.7184 H 0 0 0 0 0 0 14.6989 -10.5065 2.1470 H 0 0 0 0 0 0 14.9366 -12.2455 2.2697 H 0 0 0 0 0 0 10.4377 -11.8714 2.5838 H 0 0 0 0 0 0 8.6411 -10.4048 1.7299 H 0 0 0 0 0 0 11.5823 -8.0173 -0.3345 H 0 0 0 0 0 0 13.3673 -9.4713 0.5013 H 0 0 0 0 0 0 8.1070 -7.5518 2.7312 H 0 0 0 0 0 0 6.5456 -7.6454 2.2687 H 0 0 0 0 0 0 4.9559 -6.9870 -1.7773 H 0 0 0 0 0 0 5.6454 -5.3867 -1.9556 H 0 0 0 0 0 0 4.4079 -3.7206 -0.6452 H 0 0 0 0 0 0 3.7548 -1.9107 -0.2552 H 0 0 0 0 0 0 0.0676 -2.1115 0.3220 H 0 0 0 0 0 0 -1.2602 -0.1251 0.8721 H 0 0 0 0 0 0 3.5491 0.4062 -0.2667 H 0 0 0 0 0 0 1.9812 4.6639 0.4431 H 0 0 0 0 0 0 1.0043 3.8426 -0.7633 H 0 0 0 0 0 0 0.7617 3.4321 2.2830 H 0 0 0 0 0 0 -0.3480 4.3778 1.3040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03406080 > 13.4652 > 0.000115388 > 1 $$$$ ZINC03415531 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 11.4566 -3.3863 0.4118 C 0 0 0 0 0 0 10.1855 -4.0146 1.0051 C 0 0 0 0 0 0 10.3646 -5.4393 1.3586 N 0 0 0 0 0 0 10.9064 -6.3432 0.3222 C 0 0 0 0 0 0 10.0539 -6.3586 -0.9582 C 0 0 0 0 0 0 9.3903 -6.1123 2.6322 S 0 0 0 0 0 0 9.1902 -5.0635 3.6426 O 0 0 0 0 0 0 9.9753 -7.4094 3.0030 O 0 0 0 0 0 0 7.8210 -6.4062 1.8236 C 0 0 0 0 0 0 7.4271 -7.7186 1.4958 C 0 0 0 0 0 0 6.1987 -7.9331 0.8392 C 0 0 0 0 0 0 5.3728 -6.8365 0.5164 C 0 0 0 0 0 0 5.7657 -5.5225 0.8567 C 0 0 0 0 0 0 6.9949 -5.3112 1.5131 C 0 0 0 0 0 0 4.9300 -4.3750 0.5254 C 0 0 0 0 0 0 5.3982 -3.3588 -0.2051 N 0 0 0 0 0 0 4.3662 -2.4561 -0.3052 N 0 0 0 0 0 0 3.3573 -2.9949 0.3776 C 0 0 0 0 0 0 3.6487 -4.1950 0.9162 N 0 0 0 0 0 0 2.8022 -5.0503 1.7356 C 0 0 0 0 0 0 1.7645 -5.8168 0.8990 C 0 0 0 0 0 0 0.9311 -6.7445 1.7582 C 0 0 0 0 0 0 1.3950 -8.0441 2.0520 C 0 0 0 0 0 0 0.6236 -8.9038 2.8579 C 0 0 0 0 0 0 -0.6124 -8.4672 3.3726 C 0 0 0 0 0 0 -1.0769 -7.1699 3.0819 C 0 0 0 0 0 0 -0.3065 -6.3090 2.2765 C 0 0 0 0 0 0 1.7870 -2.2258 0.5852 S 0 0 0 0 0 0 1.4633 -1.7637 -1.1552 C 0 0 1 0 0 0 2.3663 -1.3067 -1.5615 H 0 0 0 0 0 0 1.1254 -3.0076 -1.9965 C 0 0 0 0 0 0 0.3734 -0.6905 -1.2964 C 0 0 0 0 0 0 -0.1036 -0.4095 -2.3889 O 0 0 0 0 0 0 -0.0428 -0.0712 -0.1986 N 0 0 0 0 0 0 11.3223 -2.3133 0.2732 H 0 0 0 0 0 0 12.3097 -3.5265 1.0765 H 0 0 0 0 0 0 11.7101 -3.8058 -0.5612 H 0 0 0 0 0 0 9.3455 -3.9056 0.3185 H 0 0 0 0 0 0 9.9188 -3.4551 1.9025 H 0 0 0 0 0 0 11.9315 -6.0550 0.0898 H 0 0 0 0 0 0 10.9787 -7.3546 0.7236 H 0 0 0 0 0 0 9.0246 -6.6514 -0.7554 H 0 0 0 0 0 0 10.0357 -5.3863 -1.4499 H 0 0 0 0 0 0 10.4593 -7.0728 -1.6752 H 0 0 0 0 0 0 8.0729 -8.5491 1.7438 H 0 0 0 0 0 0 5.8956 -8.9371 0.5775 H 0 0 0 0 0 0 4.4425 -7.0068 -0.0041 H 0 0 0 0 0 0 7.3131 -4.3127 1.7772 H 0 0 0 0 0 0 3.4301 -5.7452 2.2937 H 0 0 0 0 0 0 2.3021 -4.4311 2.4815 H 0 0 0 0 0 0 1.1004 -5.1224 0.3830 H 0 0 0 0 0 0 2.2496 -6.4020 0.1183 H 0 0 0 0 0 0 2.3430 -8.3876 1.6639 H 0 0 0 0 0 0 0.9796 -9.8989 3.0824 H 0 0 0 0 0 0 -1.2040 -9.1271 3.9907 H 0 0 0 0 0 0 -2.0251 -6.8351 3.4774 H 0 0 0 0 0 0 -0.6704 -5.3145 2.0605 H 0 0 0 0 0 0 1.9428 -3.7279 -1.9904 H 0 0 0 0 0 0 0.2309 -3.5062 -1.6222 H 0 0 0 0 0 0 0.9421 -2.7420 -3.0388 H 0 0 0 0 0 0 0.3610 -0.3365 0.6875 H 0 0 0 0 0 0 -0.7545 0.6358 -0.2801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC03415531 > 29_S_28_32_31_30 > -37.927 > 6.21871e-05 > 1 > 29_S_28_32_31_30 $$$$ ZINC03415536 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 5.3165 -9.0299 -4.9610 C 0 0 0 0 0 0 4.9335 -7.7536 -4.2036 C 0 0 0 0 0 0 3.8717 -8.0401 -3.2264 N 0 0 0 0 0 0 2.4784 -7.8512 -3.6616 C 0 0 0 0 0 0 2.0739 -6.3689 -3.6672 C 0 0 0 0 0 0 4.2575 -8.3349 -1.5598 S 0 0 0 0 0 0 5.6503 -8.8016 -1.5107 O 0 0 0 0 0 0 3.1681 -9.1434 -0.9928 O 0 0 0 0 0 0 4.1887 -6.6975 -0.8368 C 0 0 0 0 0 0 3.1312 -6.3567 0.0299 C 0 0 0 0 0 0 3.0684 -5.0602 0.5781 C 0 0 0 0 0 0 4.0577 -4.1107 0.2508 C 0 0 0 0 0 0 5.1138 -4.4520 -0.6236 C 0 0 0 0 0 0 5.1834 -5.7553 -1.1574 C 0 0 0 0 0 0 6.1333 -3.4740 -0.9842 C 0 0 0 0 0 0 7.4328 -3.6970 -0.7703 N 0 0 0 0 0 0 8.0927 -2.5885 -1.2465 N 0 0 0 0 0 0 7.1405 -1.7856 -1.7172 C 0 0 0 0 0 0 5.8968 -2.2849 -1.5821 N 0 0 0 0 0 0 4.6335 -1.6995 -2.0074 C 0 0 0 0 0 0 4.1518 -0.5926 -1.0556 C 0 0 0 0 0 0 2.7994 -0.0530 -1.4719 C 0 0 0 0 0 0 1.6184 -0.6766 -1.0170 C 0 0 0 0 0 0 0.3609 -0.1800 -1.4115 C 0 0 0 0 0 0 0.2802 0.9397 -2.2617 C 0 0 0 0 0 0 1.4577 1.5630 -2.7182 C 0 0 0 0 0 0 2.7160 1.0675 -2.3247 C 0 0 0 0 0 0 7.4522 -0.2244 -2.4687 S 0 0 0 0 0 0 8.5565 0.4866 -1.1948 C 0 0 2 0 0 0 9.2925 -0.2697 -0.9195 H 0 0 0 0 0 0 7.7595 0.8715 0.0646 C 0 0 0 0 0 0 9.3784 1.6761 -1.7139 C 0 0 0 0 0 0 9.9901 2.4096 -0.9473 O 0 0 0 0 0 0 9.4097 1.8923 -3.0232 N 0 0 0 0 0 0 4.4683 -9.4388 -5.5102 H 0 0 0 0 0 0 6.1145 -8.8336 -5.6771 H 0 0 0 0 0 0 5.6717 -9.7991 -4.2737 H 0 0 0 0 0 0 4.6116 -6.9826 -4.9031 H 0 0 0 0 0 0 5.8110 -7.3616 -3.6894 H 0 0 0 0 0 0 2.3526 -8.2782 -4.6571 H 0 0 0 0 0 0 1.8138 -8.4166 -3.0067 H 0 0 0 0 0 0 2.6996 -5.7779 -4.3353 H 0 0 0 0 0 0 1.0430 -6.2577 -4.0039 H 0 0 0 0 0 0 2.1374 -5.9310 -2.6721 H 0 0 0 0 0 0 2.3770 -7.0929 0.2701 H 0 0 0 0 0 0 2.2646 -4.7978 1.2513 H 0 0 0 0 0 0 4.0105 -3.1229 0.6839 H 0 0 0 0 0 0 5.9960 -6.0370 -1.8106 H 0 0 0 0 0 0 3.8836 -2.4870 -2.0840 H 0 0 0 0 0 0 4.7567 -1.3021 -3.0157 H 0 0 0 0 0 0 4.8679 0.2297 -1.0310 H 0 0 0 0 0 0 4.0844 -0.9609 -0.0322 H 0 0 0 0 0 0 1.6700 -1.5367 -0.3651 H 0 0 0 0 0 0 -0.5432 -0.6569 -1.0611 H 0 0 0 0 0 0 -0.6847 1.3215 -2.5631 H 0 0 0 0 0 0 1.3955 2.4227 -3.3699 H 0 0 0 0 0 0 3.6142 1.5519 -2.6807 H 0 0 0 0 0 0 7.2581 0.0077 0.4996 H 0 0 0 0 0 0 8.4133 1.2820 0.8357 H 0 0 0 0 0 0 7.0042 1.6248 -0.1609 H 0 0 0 0 0 0 8.8823 1.2792 -3.6265 H 0 0 0 0 0 0 9.9485 2.6668 -3.3738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 48 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC03415536 > 29_R_28_32_31_30 > -36.0711 > 0.000104174 > 1 > 29_R_28_32_31_30 $$$$ ZINC03416105 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 5.4032 -1.4474 -16.6963 C 0 0 0 0 0 0 5.4921 -2.3902 -15.5133 C 0 0 0 0 0 0 5.1676 -1.9551 -14.2129 C 0 0 0 0 0 0 5.2680 -2.8839 -13.1337 C 0 0 0 0 0 0 5.6974 -4.2085 -13.4356 C 0 0 0 0 0 0 5.9925 -4.5163 -14.7819 C 0 0 0 0 0 0 5.8934 -3.6386 -15.7941 N 0 0 0 0 0 0 5.8461 -5.2824 -12.3542 C 0 0 0 0 0 0 6.2937 -6.5383 -12.8192 O 0 0 0 0 0 0 4.9383 -2.5124 -11.7285 C 0 0 0 0 0 0 4.5851 -1.3288 -11.3689 N 0 0 0 0 0 0 4.3031 -1.1124 -10.0595 N 0 0 0 0 0 0 3.9760 0.0872 -9.5563 C 0 0 0 0 0 0 3.9605 1.1220 -10.2203 O 0 0 0 0 0 0 3.7030 0.1057 -8.0801 C 0 0 0 0 0 0 4.1233 1.2060 -7.3042 C 0 0 0 0 0 0 3.8677 1.2417 -5.9199 C 0 0 0 0 0 0 3.1741 0.1926 -5.2866 C 0 0 0 0 0 0 2.7335 -0.9043 -6.0681 C 0 0 0 0 0 0 2.9937 -0.9444 -7.4528 C 0 0 0 0 0 0 2.9681 0.3145 -3.9309 O 0 0 0 0 0 0 2.1889 -0.6782 -3.2717 C 0 0 0 0 0 0 2.0746 -0.3308 -1.7809 C 0 0 0 0 0 0 3.0534 0.1608 -1.2162 O 0 0 0 0 0 0 0.8683 -0.4653 -1.1661 N 0 0 0 0 0 0 0.1757 -1.7726 -1.0020 C 0 0 2 0 0 0 -0.8928 -1.5593 -0.9382 H 0 0 0 0 0 0 0.6040 -2.3984 0.3456 C 0 0 0 0 0 0 0.3206 -1.4568 1.5284 C 0 0 0 0 0 0 0.8763 -0.0463 1.2761 C 0 0 0 0 0 0 0.4295 0.4747 -0.1040 C 0 0 1 0 0 0 -0.6616 0.4672 -0.1116 H 0 0 0 0 0 0 0.7952 1.9568 -0.3397 C 0 0 0 0 0 0 0.3026 -2.8000 -2.1459 C 0 0 0 0 0 0 4.7689 -0.6525 -14.0515 O 0 0 0 0 0 0 6.0645 -0.5948 -16.5436 H 0 0 0 0 0 0 5.6871 -1.9412 -17.6257 H 0 0 0 0 0 0 4.3842 -1.0759 -16.8010 H 0 0 0 0 0 0 6.3223 -5.5012 -15.0764 H 0 0 0 0 0 0 6.5542 -4.9366 -11.5997 H 0 0 0 0 0 0 4.8835 -5.4348 -11.8639 H 0 0 0 0 0 0 6.3712 -7.1379 -12.0906 H 0 0 0 0 0 0 5.0007 -3.2871 -10.9654 H 0 0 0 0 0 0 4.3639 -1.9009 -9.4352 H 0 0 0 0 0 0 4.6479 2.0273 -7.7733 H 0 0 0 0 0 0 4.2018 2.0867 -5.3351 H 0 0 0 0 0 0 2.1886 -1.7259 -5.6297 H 0 0 0 0 0 0 2.6267 -1.7809 -8.0291 H 0 0 0 0 0 0 2.6629 -1.6545 -3.3720 H 0 0 0 0 0 0 1.1981 -0.7020 -3.7249 H 0 0 0 0 0 0 1.6694 -2.6336 0.3192 H 0 0 0 0 0 0 0.0863 -3.3447 0.5079 H 0 0 0 0 0 0 0.7400 -1.8675 2.4476 H 0 0 0 0 0 0 -0.7571 -1.3932 1.6850 H 0 0 0 0 0 0 1.9663 -0.0614 1.3309 H 0 0 0 0 0 0 0.5395 0.6279 2.0645 H 0 0 0 0 0 0 1.8616 2.1474 -0.2159 H 0 0 0 0 0 0 0.5092 2.2835 -1.3399 H 0 0 0 0 0 0 0.2768 2.5989 0.3727 H 0 0 0 0 0 0 -0.3016 -3.6811 -1.9264 H 0 0 0 0 0 0 -0.0672 -2.4077 -3.0925 H 0 0 0 0 0 0 1.3255 -3.1530 -2.2756 H 0 0 0 0 0 0 4.5973 -0.4155 -13.1450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 34 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03416105 > 26_S_25_28_34_27 > 31_R_25_30_33_32 > 49.5156 > 6.70079e-05 > 1 > 26_S_25_28_34_27 > 31_R_25_30_33_32 $$$$ ZINC03418288 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.7845 3.2216 -3.0294 C 0 0 0 0 0 0 -1.8195 3.9945 -2.3518 C 0 0 0 0 0 0 -1.1265 3.4484 -1.2525 C 0 0 0 0 0 0 -1.4104 2.1348 -0.8294 C 0 0 0 0 0 0 -2.3585 1.3526 -1.5185 C 0 0 0 0 0 0 -3.0521 1.9006 -2.6160 C 0 0 0 0 0 0 -0.5226 1.4381 0.5661 S 0 0 0 0 0 0 -0.4929 -0.0224 0.4153 O 0 0 0 0 0 0 0.7465 2.1670 0.7066 O 0 0 0 0 0 0 -1.4966 1.8392 1.9682 N 0 0 1 0 0 0 -1.2963 3.1644 2.5980 C 0 0 0 0 0 0 -2.3265 4.1950 2.1003 C 0 0 0 0 0 0 -3.7610 3.6913 2.2926 C 0 0 0 0 0 0 -3.9286 2.3145 1.6358 C 0 0 0 0 0 0 -2.8768 1.3081 2.1629 C 0 0 1 0 0 0 -3.0327 1.2625 3.2416 H 0 0 0 0 0 0 -3.1579 -0.1355 1.7126 C 0 0 0 0 0 0 -4.0232 -0.3779 0.8728 O 0 0 0 0 0 0 -2.4338 -1.0935 2.3006 N 0 0 0 0 0 0 -2.5647 -2.5199 2.0271 C 0 0 0 0 0 0 -1.8483 -2.9205 0.7265 C 0 0 0 0 0 0 -1.9929 -4.4011 0.4314 C 0 0 0 0 0 0 -0.9712 -5.3025 0.8020 C 0 0 0 0 0 0 -1.1121 -6.6782 0.5304 C 0 0 0 0 0 0 -2.2762 -7.1473 -0.1070 C 0 0 0 0 0 0 -3.2980 -6.2546 -0.4837 C 0 0 0 0 0 0 -3.1555 -4.8792 -0.2117 C 0 0 0 0 0 0 -2.4321 -8.8945 -0.4662 S 0 0 0 0 0 0 -2.3497 -9.6611 0.7832 O 0 0 0 0 0 0 -3.5404 -9.0877 -1.4103 O 0 0 0 0 0 0 -1.0115 -9.2291 -1.3367 N 0 0 0 0 0 0 -3.3153 3.6395 -3.8734 H 0 0 0 0 0 0 -1.6079 5.0029 -2.6776 H 0 0 0 0 0 0 -0.3789 4.0270 -0.7294 H 0 0 0 0 0 0 -2.5530 0.3390 -1.1983 H 0 0 0 0 0 0 -3.7863 1.3051 -3.1398 H 0 0 0 0 0 0 -1.3852 3.0517 3.6791 H 0 0 0 0 0 0 -0.2827 3.5269 2.4256 H 0 0 0 0 0 0 -2.1556 4.4218 1.0495 H 0 0 0 0 0 0 -2.1916 5.1363 2.6347 H 0 0 0 0 0 0 -4.4714 4.4009 1.8672 H 0 0 0 0 0 0 -3.9879 3.6219 3.3572 H 0 0 0 0 0 0 -3.8569 2.4107 0.5533 H 0 0 0 0 0 0 -4.9354 1.9426 1.8335 H 0 0 0 0 0 0 -1.6738 -0.7893 2.8910 H 0 0 0 0 0 0 -2.1459 -3.0745 2.8670 H 0 0 0 0 0 0 -3.6217 -2.7883 1.9734 H 0 0 0 0 0 0 -2.2475 -2.3538 -0.1162 H 0 0 0 0 0 0 -0.7892 -2.6659 0.7864 H 0 0 0 0 0 0 -0.0780 -4.9437 1.2937 H 0 0 0 0 0 0 -0.3391 -7.3808 0.8068 H 0 0 0 0 0 0 -4.1840 -6.6289 -0.9761 H 0 0 0 0 0 0 -3.9402 -4.1919 -0.4964 H 0 0 0 0 0 0 -1.1047 -8.8342 -2.2696 H 0 0 0 0 0 0 -0.9034 -10.2395 -1.3845 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03418288 > 15_S_10_17_14_16 > -39.5999 > 7.78249e-05 > 1 > 10_S_7_15_11 > 15_S_10_17_14_16 $$$$ ZINC03421130 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.1479 0.3505 -7.7225 C 0 0 0 0 0 0 -0.9794 0.6948 -6.3574 O 0 0 0 0 0 0 -0.2040 -0.2629 -5.6496 C 0 0 0 0 0 0 -0.0894 0.1710 -4.1819 C 0 0 0 0 0 0 -1.3457 0.0676 -3.4661 N 0 0 0 0 0 0 -2.2933 1.0900 -3.4246 C 0 0 0 0 0 0 -3.4316 0.9769 -2.6801 C 0 0 0 0 0 0 -3.7136 -0.2565 -1.9287 C 0 0 0 0 0 0 -4.7210 -0.4874 -1.2610 O 0 0 0 0 0 0 -2.7492 -1.2462 -2.0483 N 0 0 0 0 0 0 -2.9123 -2.1080 -1.5543 H 0 0 0 0 0 0 -1.5846 -1.1512 -2.7888 C 0 0 0 0 0 0 -0.8230 -2.1151 -2.8316 O 0 0 0 0 0 0 -4.3929 1.9988 -2.6669 N 0 0 0 0 0 0 -5.3059 2.0029 -3.8340 C 0 0 0 0 0 0 -6.7932 2.1895 -3.5570 C 0 0 0 0 0 0 -7.4515 1.3707 -2.6142 C 0 0 0 0 0 0 -8.8198 1.5613 -2.3428 C 0 0 0 0 0 0 -9.5398 2.5644 -3.0189 C 0 0 0 0 0 0 -8.8921 3.3723 -3.9728 C 0 0 0 0 0 0 -7.5239 3.1821 -4.2455 C 0 0 0 0 0 0 -4.4565 2.7901 -1.5574 C 0 0 0 0 0 0 -3.7750 2.5646 -0.5559 O 0 0 0 0 0 0 -5.2967 3.9778 -1.6602 C 0 0 0 0 0 0 -5.0159 4.9231 -2.5858 C 0 0 0 0 0 0 -5.8225 6.1292 -2.7218 C 0 0 0 0 0 0 -5.6295 6.9817 -3.5815 O 0 0 0 0 0 0 -6.8322 6.2605 -1.8436 N 0 0 0 0 0 0 -7.3937 7.0913 -1.9315 H 0 0 0 0 0 0 -7.1727 5.3277 -0.8323 C 0 0 0 0 0 0 -6.4109 4.1457 -0.6962 C 0 0 0 0 0 0 -6.7650 3.2160 0.3119 C 0 0 0 0 0 0 -7.8584 3.4704 1.1626 C 0 0 0 0 0 0 -8.6089 4.6524 1.0166 C 0 0 0 0 0 0 -8.2668 5.5836 0.0183 C 0 0 0 0 0 0 -2.0505 2.2165 -4.2014 N 0 0 0 0 0 0 -0.1877 0.2864 -8.2362 H 0 0 0 0 0 0 -1.6657 -0.6039 -7.8281 H 0 0 0 0 0 0 -1.7455 1.1129 -8.2224 H 0 0 0 0 0 0 -0.6496 -1.2567 -5.7216 H 0 0 0 0 0 0 0.7926 -0.3211 -6.0898 H 0 0 0 0 0 0 0.6584 -0.4180 -3.6477 H 0 0 0 0 0 0 0.2464 1.2036 -4.0867 H 0 0 0 0 0 0 -4.9705 2.7775 -4.5240 H 0 0 0 0 0 0 -5.2102 1.0657 -4.3854 H 0 0 0 0 0 0 -6.9096 0.6020 -2.0826 H 0 0 0 0 0 0 -9.3147 0.9403 -1.6102 H 0 0 0 0 0 0 -10.5885 2.7126 -2.8063 H 0 0 0 0 0 0 -9.4445 4.1410 -4.4934 H 0 0 0 0 0 0 -7.0385 3.8156 -4.9741 H 0 0 0 0 0 0 -4.1770 4.8010 -3.2538 H 0 0 0 0 0 0 -6.2102 2.2983 0.4460 H 0 0 0 0 0 0 -8.1201 2.7542 1.9281 H 0 0 0 0 0 0 -9.4472 4.8437 1.6707 H 0 0 0 0 0 0 -8.8490 6.4870 -0.0883 H 0 0 0 0 0 0 -1.4987 2.0477 -5.0398 H 0 0 0 0 0 0 -2.7825 2.8953 -4.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC03421130 > -24.0005 > 6.5048e-05 > 1 $$$$ ZINC03421500 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0237 -0.9963 5.4728 C 0 0 0 0 0 0 0.1869 -0.6861 3.9997 C 0 0 0 0 0 0 -0.9417 -0.4700 3.1773 C 0 0 0 0 0 0 -0.7806 -0.1882 1.8068 C 0 0 0 0 0 0 0.5139 -0.1109 1.2618 C 0 0 0 0 0 0 1.6434 -0.3346 2.0668 C 0 0 0 0 0 0 1.4899 -0.6204 3.4391 C 0 0 0 0 0 0 2.6919 -0.8545 4.2368 C 0 0 0 0 0 0 3.0482 -0.1036 5.2865 N 0 0 0 0 0 0 4.2420 -0.6318 5.7626 N 0 0 0 0 0 0 4.5333 -1.6667 4.9688 C 0 0 0 0 0 0 3.5983 -1.8224 4.0204 N 0 0 0 0 0 0 3.5563 -2.8054 3.0088 C 0 0 0 0 0 0 2.5775 -3.8212 3.0543 C 0 0 0 0 0 0 2.5130 -4.7824 2.0271 C 0 0 0 0 0 0 3.4233 -4.7293 0.9536 C 0 0 0 0 0 0 4.4007 -3.7161 0.9071 C 0 0 0 0 0 0 4.4690 -2.7544 1.9335 C 0 0 0 0 0 0 5.9440 -2.7149 5.1256 S 0 0 0 0 0 0 6.7195 -1.9344 6.5832 C 0 0 0 0 0 0 8.0164 -2.6040 7.0356 C 0 0 0 0 0 0 8.6499 -2.1661 7.9866 O 0 0 0 0 0 0 8.4374 -3.6740 6.3706 N 0 0 0 0 0 0 0.7356 0.2504 -0.4771 S 0 0 0 0 0 0 -0.4964 -0.1203 -1.1879 O 0 0 0 0 0 0 2.0366 -0.2909 -0.8966 O 0 0 0 0 0 0 0.8598 1.9743 -0.5324 N 0 0 0 0 0 0 -0.3537 2.7913 -0.3567 C 0 0 0 0 0 0 -0.4283 3.3724 1.0675 C 0 0 0 0 0 0 0.7718 4.0699 1.3747 O 0 0 0 0 0 0 1.9095 3.2173 1.3477 C 0 0 0 0 0 0 2.0955 2.6257 -0.0626 C 0 0 0 0 0 0 0.5360 -1.8844 5.7676 H 0 0 0 0 0 0 0.3128 -0.1604 6.0875 H 0 0 0 0 0 0 -1.0751 -1.1762 5.6987 H 0 0 0 0 0 0 -1.9384 -0.5231 3.5922 H 0 0 0 0 0 0 -1.6394 -0.0291 1.1704 H 0 0 0 0 0 0 2.6272 -0.2847 1.6231 H 0 0 0 0 0 0 1.8708 -3.8638 3.8708 H 0 0 0 0 0 0 1.7619 -5.5586 2.0592 H 0 0 0 0 0 0 3.3698 -5.4639 0.1624 H 0 0 0 0 0 0 5.0947 -3.6734 0.0798 H 0 0 0 0 0 0 5.2180 -1.9768 1.8869 H 0 0 0 0 0 0 6.9325 -0.8876 6.3628 H 0 0 0 0 0 0 6.0177 -1.9487 7.4180 H 0 0 0 0 0 0 7.8883 -4.0052 5.5911 H 0 0 0 0 0 0 9.2906 -4.1222 6.6615 H 0 0 0 0 0 0 -0.3269 3.6072 -1.0796 H 0 0 0 0 0 0 -1.2464 2.2082 -0.5850 H 0 0 0 0 0 0 -0.6044 2.5922 1.8078 H 0 0 0 0 0 0 -1.2660 4.0663 1.1418 H 0 0 0 0 0 0 1.8045 2.4345 2.0988 H 0 0 0 0 0 0 2.7895 3.7978 1.6258 H 0 0 0 0 0 0 2.9310 1.9254 -0.0825 H 0 0 0 0 0 0 2.3488 3.4254 -0.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03421500 > -21.1885 > 7.67488e-05 > 1 $$$$ ZINC03428022 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.3019 0.5478 -0.9655 C 0 0 0 0 0 0 1.0812 1.2527 -0.8246 O 0 0 0 0 0 0 0.0589 0.6716 -0.1703 C 0 0 0 0 0 0 0.1230 -0.4560 0.3226 O 0 0 0 0 0 0 -1.1579 1.5328 -0.1036 C 0 0 0 0 0 0 -1.1969 2.8235 -0.6817 C 0 0 0 0 0 0 -2.3623 3.6116 -0.6011 C 0 0 0 0 0 0 -3.5161 3.1271 0.0568 C 0 0 0 0 0 0 -3.4748 1.8408 0.6339 C 0 0 0 0 0 0 -2.3108 1.0518 0.5550 C 0 0 0 0 0 0 -4.7575 3.9128 0.1752 C 0 0 0 0 0 0 -4.9449 5.1818 -0.2415 C 0 0 0 0 0 0 -6.2432 5.8286 -0.0706 C 0 0 0 0 0 0 -7.2576 5.2078 0.2541 O 0 0 0 0 0 0 -6.2869 7.1627 -0.3361 N 0 0 0 0 0 0 -5.1281 8.0288 -0.6294 C 0 0 0 0 0 0 -4.7833 8.0524 -2.1302 C 0 0 0 0 0 0 -3.5689 8.9360 -2.4387 C 0 0 0 0 0 0 -3.3067 8.8747 -3.8232 O 0 0 0 0 0 0 -7.5203 7.8184 -0.1856 C 0 0 0 0 0 0 -8.4621 7.8211 -1.1773 C 0 0 0 0 0 0 -9.6937 8.4610 -1.0045 N 0 0 0 0 0 0 -9.9828 9.1245 0.2137 C 0 0 0 0 0 0 -11.0417 9.7066 0.4394 O 0 0 0 0 0 0 -9.0174 9.0906 1.2036 N 0 0 0 0 0 0 -9.2342 9.5543 2.0704 H 0 0 0 0 0 0 -7.7817 8.4725 1.1028 C 0 0 0 0 0 0 -7.0046 8.5295 2.0555 O 0 0 0 0 0 0 -10.7018 8.6033 -2.0372 C 0 0 0 0 0 0 -10.7730 9.9857 -2.6715 C 0 0 0 0 0 0 -11.9993 10.6803 -2.7267 C 0 0 0 0 0 0 -12.0633 11.9576 -3.3170 C 0 0 0 0 0 0 -10.9024 12.5442 -3.8568 C 0 0 0 0 0 0 -9.6763 11.8534 -3.8052 C 0 0 0 0 0 0 -9.6117 10.5768 -3.2138 C 0 0 0 0 0 0 -8.1990 7.2007 -2.3962 N 0 0 0 0 0 0 2.7299 0.3133 0.0101 H 0 0 0 0 0 0 2.1515 -0.3840 -1.5124 H 0 0 0 0 0 0 3.0204 1.1544 -1.5163 H 0 0 0 0 0 0 -0.3346 3.2245 -1.1945 H 0 0 0 0 0 0 -2.3480 4.5878 -1.0594 H 0 0 0 0 0 0 -4.3416 1.4476 1.1455 H 0 0 0 0 0 0 -2.3071 0.0690 1.0059 H 0 0 0 0 0 0 -5.5861 3.3964 0.6426 H 0 0 0 0 0 0 -4.1267 5.6986 -0.7086 H 0 0 0 0 0 0 -5.3486 9.0502 -0.3138 H 0 0 0 0 0 0 -4.2646 7.7465 -0.0256 H 0 0 0 0 0 0 -4.5919 7.0426 -2.4943 H 0 0 0 0 0 0 -5.6415 8.4197 -2.6952 H 0 0 0 0 0 0 -3.7597 9.9705 -2.1482 H 0 0 0 0 0 0 -2.6907 8.5949 -1.8883 H 0 0 0 0 0 0 -2.5778 9.4429 -4.0283 H 0 0 0 0 0 0 -10.5212 7.8512 -2.8011 H 0 0 0 0 0 0 -11.6524 8.3267 -1.5756 H 0 0 0 0 0 0 -12.8926 10.2410 -2.3065 H 0 0 0 0 0 0 -13.0035 12.4886 -3.3519 H 0 0 0 0 0 0 -10.9523 13.5243 -4.3085 H 0 0 0 0 0 0 -8.7852 12.3025 -4.2189 H 0 0 0 0 0 0 -8.6685 10.0507 -3.1782 H 0 0 0 0 0 0 -7.4272 6.5521 -2.4648 H 0 0 0 0 0 0 -8.9382 7.0364 -3.0624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03428022 > 5.12075 > 6.73452e-05 > 1 $$$$ ZINC03428216 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -10.7515 -3.5036 -3.3763 C 0 0 0 0 0 0 -10.5215 -2.3975 -2.3405 C 0 0 0 0 0 0 -11.5572 -2.4513 -1.2974 N 0 0 0 0 0 0 -12.7208 -1.5616 -1.4452 C 0 0 0 0 0 0 -12.3845 -0.1051 -1.0903 C 0 0 0 0 0 0 -11.2839 -3.3351 0.1714 S 0 0 0 0 0 0 -10.3004 -4.3851 -0.1290 O 0 0 0 0 0 0 -12.5992 -3.6688 0.7375 O 0 0 0 0 0 0 -10.5006 -2.1200 1.2271 C 0 0 0 0 0 0 -11.2463 -1.4816 2.2379 C 0 0 0 0 0 0 -10.6286 -0.5141 3.0555 C 0 0 0 0 0 0 -9.2718 -0.1878 2.8547 C 0 0 0 0 0 0 -8.5284 -0.8269 1.8378 C 0 0 0 0 0 0 -9.1432 -1.8059 1.0311 C 0 0 0 0 0 0 -7.1282 -0.4926 1.6186 C 0 0 0 0 0 0 -6.1564 -1.3930 1.7862 N 0 0 0 0 0 0 -4.9824 -0.7408 1.4937 N 0 0 0 0 0 0 -5.3398 0.4973 1.1561 C 0 0 0 0 0 0 -6.6682 0.7129 1.2185 N 0 0 0 0 0 0 -7.4084 1.9258 0.9016 C 0 0 0 0 0 0 -7.6530 2.0474 -0.5925 C 0 0 0 0 0 0 -6.8955 2.9571 -1.3603 C 0 0 0 0 0 0 -7.1079 3.0628 -2.7481 C 0 0 0 0 0 0 -8.0819 2.2626 -3.3742 C 0 0 0 0 0 0 -8.8452 1.3587 -2.6114 C 0 0 0 0 0 0 -8.6333 1.2511 -1.2229 C 0 0 0 0 0 0 -4.1924 1.7474 0.6869 S 0 0 0 0 0 0 -3.3044 0.8269 -0.6225 C 0 0 1 0 0 0 -3.0981 -0.1780 -0.2527 H 0 0 0 0 0 0 -4.1672 0.7085 -1.8914 C 0 0 0 0 0 0 -1.9284 1.4282 -0.9451 C 0 0 0 0 0 0 -1.3088 1.0997 -1.9493 O 0 0 0 0 0 0 -1.4220 2.3201 -0.1023 N 0 0 0 0 0 0 -9.9835 -3.4794 -4.1494 H 0 0 0 0 0 0 -10.7193 -4.4895 -2.9104 H 0 0 0 0 0 0 -11.7204 -3.3970 -3.8643 H 0 0 0 0 0 0 -10.5229 -1.4253 -2.8307 H 0 0 0 0 0 0 -9.5375 -2.5185 -1.8870 H 0 0 0 0 0 0 -13.0900 -1.6230 -2.4696 H 0 0 0 0 0 0 -13.5342 -1.9197 -0.8126 H 0 0 0 0 0 0 -11.6231 0.3098 -1.7488 H 0 0 0 0 0 0 -13.2704 0.5231 -1.1859 H 0 0 0 0 0 0 -12.0303 -0.0108 -0.0650 H 0 0 0 0 0 0 -12.2860 -1.7409 2.3800 H 0 0 0 0 0 0 -11.1945 -0.0283 3.8379 H 0 0 0 0 0 0 -8.7972 0.5469 3.4900 H 0 0 0 0 0 0 -8.5799 -2.3183 0.2645 H 0 0 0 0 0 0 -8.3625 1.9308 1.4263 H 0 0 0 0 0 0 -6.8521 2.7882 1.2707 H 0 0 0 0 0 0 -6.1391 3.5715 -0.8927 H 0 0 0 0 0 0 -6.5204 3.7557 -3.3334 H 0 0 0 0 0 0 -8.2431 2.3432 -4.4397 H 0 0 0 0 0 0 -9.5930 0.7498 -3.0968 H 0 0 0 0 0 0 -9.2260 0.5549 -0.6481 H 0 0 0 0 0 0 -3.6686 0.1067 -2.6525 H 0 0 0 0 0 0 -5.1257 0.2336 -1.6835 H 0 0 0 0 0 0 -4.3656 1.6881 -2.3264 H 0 0 0 0 0 0 -1.9652 2.5808 0.7069 H 0 0 0 0 0 0 -0.5190 2.7171 -0.3015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03428216 > 28_S_27_31_30_29 > -41.2093 > 7.21588e-05 > 1 > 28_S_27_31_30_29 $$$$ ZINC03428219 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 7.5216 4.4558 6.5861 C 0 0 0 0 0 0 6.6052 5.2902 5.6845 C 0 0 0 0 0 0 7.4034 6.1087 4.7587 N 0 0 0 0 0 0 7.7003 7.4983 5.1484 C 0 0 0 0 0 0 6.4584 8.4000 5.1002 C 0 0 0 0 0 0 7.7376 5.5308 3.1566 S 0 0 0 0 0 0 7.8486 4.0673 3.2396 O 0 0 0 0 0 0 8.8371 6.3405 2.6109 O 0 0 0 0 0 0 6.2405 5.9312 2.2594 C 0 0 0 0 0 0 6.1231 7.1749 1.6087 C 0 0 0 0 0 0 4.9486 7.4791 0.8912 C 0 0 0 0 0 0 3.9021 6.5362 0.8238 C 0 0 0 0 0 0 4.0247 5.2883 1.4749 C 0 0 0 0 0 0 5.2004 4.9860 2.1913 C 0 0 0 0 0 0 2.9551 4.3010 1.4083 C 0 0 0 0 0 0 3.1476 3.0899 0.8798 N 0 0 0 0 0 0 1.9469 2.4322 0.9935 N 0 0 0 0 0 0 1.1208 3.2950 1.5838 C 0 0 0 0 0 0 1.6993 4.4781 1.8746 N 0 0 0 0 0 0 1.1255 5.6479 2.5271 C 0 0 0 0 0 0 1.8170 5.9623 3.8440 C 0 0 0 0 0 0 1.9619 4.9636 4.8316 C 0 0 0 0 0 0 2.5998 5.2611 6.0513 C 0 0 0 0 0 0 3.0861 6.5600 6.2933 C 0 0 0 0 0 0 2.9409 7.5592 5.3121 C 0 0 0 0 0 0 2.3119 7.2606 4.0886 C 0 0 0 0 0 0 -0.5607 2.9377 1.9866 S 0 0 0 0 0 0 -0.9678 1.7390 0.6614 C 0 0 2 0 0 0 -0.1654 1.0029 0.6018 H 0 0 0 0 0 0 -1.0900 2.4455 -0.7007 C 0 0 0 0 0 0 -2.2314 0.9194 0.9653 C 0 0 0 0 0 0 -2.7332 0.1880 0.1209 O 0 0 0 0 0 0 -2.7726 1.0240 2.1730 N 0 0 0 0 0 0 6.9385 3.8354 7.2665 H 0 0 0 0 0 0 8.1549 3.7926 5.9952 H 0 0 0 0 0 0 8.1729 5.0903 7.1873 H 0 0 0 0 0 0 5.9566 5.9175 6.2933 H 0 0 0 0 0 0 5.9496 4.6319 5.1129 H 0 0 0 0 0 0 8.1277 7.5032 6.1516 H 0 0 0 0 0 0 8.4741 7.9028 4.4950 H 0 0 0 0 0 0 5.7292 8.1222 5.8591 H 0 0 0 0 0 0 6.7348 9.4379 5.2869 H 0 0 0 0 0 0 5.9668 8.3616 4.1294 H 0 0 0 0 0 0 6.9396 7.8811 1.6615 H 0 0 0 0 0 0 4.8575 8.4291 0.3841 H 0 0 0 0 0 0 3.0108 6.7651 0.2576 H 0 0 0 0 0 0 5.3126 4.0293 2.6816 H 0 0 0 0 0 0 1.1934 6.4936 1.8432 H 0 0 0 0 0 0 0.0644 5.4947 2.7194 H 0 0 0 0 0 0 1.5850 3.9652 4.6596 H 0 0 0 0 0 0 2.7090 4.4939 6.8046 H 0 0 0 0 0 0 3.5675 6.7903 7.2329 H 0 0 0 0 0 0 3.3098 8.5574 5.4986 H 0 0 0 0 0 0 2.2083 8.0363 3.3435 H 0 0 0 0 0 0 -1.3269 1.7355 -1.4945 H 0 0 0 0 0 0 -0.1583 2.9357 -0.9811 H 0 0 0 0 0 0 -1.8781 3.1986 -0.6862 H 0 0 0 0 0 0 -2.3438 1.6466 2.8410 H 0 0 0 0 0 0 -3.5995 0.4893 2.3810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03428219 > 28_R_27_31_30_29 > -40.9204 > 9.16096e-05 > 1 > 28_R_27_31_30_29 $$$$ ZINC03428233 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.1614 -5.4287 4.3082 C 0 0 0 0 0 0 -2.4862 -4.4705 3.3153 C 0 0 0 0 0 0 -1.0909 -4.8551 3.0128 N 0 0 0 0 0 0 -0.1693 -5.0600 4.1493 C 0 0 0 0 0 0 -0.0287 -3.8072 5.0299 C 0 0 0 0 0 0 -0.4236 -4.4820 1.4496 S 0 0 0 0 0 0 -1.5160 -4.5389 0.4676 O 0 0 0 0 0 0 0.7790 -5.3095 1.2750 O 0 0 0 0 0 0 0.0847 -2.7714 1.6120 C 0 0 0 0 0 0 1.4477 -2.4308 1.5110 C 0 0 0 0 0 0 1.8412 -1.0855 1.6528 C 0 0 0 0 0 0 0.8707 -0.0915 1.8926 C 0 0 0 0 0 0 -0.4974 -0.4310 1.9881 C 0 0 0 0 0 0 -0.8852 -1.7802 1.8505 C 0 0 0 0 0 0 -1.4812 0.6163 2.2514 C 0 0 0 0 0 0 -1.3140 1.4808 3.2568 N 0 0 0 0 0 0 -2.3819 2.3413 3.2026 N 0 0 0 0 0 0 -3.1125 1.9381 2.1639 C 0 0 0 0 0 0 -2.6034 0.8587 1.5345 N 0 0 0 0 0 0 -3.1208 0.1652 0.3602 C 0 0 0 0 0 0 -3.9946 -1.0343 0.7073 C 0 0 0 0 0 0 -4.9582 -0.9708 1.7398 C 0 0 0 0 0 0 -5.7465 -2.0963 2.0482 C 0 0 0 0 0 0 -5.5821 -3.2923 1.3249 C 0 0 0 0 0 0 -4.6299 -3.3601 0.2910 C 0 0 0 0 0 0 -3.8419 -2.2354 -0.0181 C 0 0 0 0 0 0 -4.5984 2.7302 1.6322 S 0 0 0 0 0 0 -4.8320 3.8832 3.0301 C 0 0 0 0 0 0 -6.1155 4.7090 2.9539 C 0 0 0 0 0 0 -6.4184 5.4809 3.8536 O 0 0 0 0 0 0 -6.8939 4.5671 1.8870 N 0 0 0 0 0 0 -3.0950 -6.4611 3.9634 H 0 0 0 0 0 0 -2.7184 -5.3712 5.3020 H 0 0 0 0 0 0 -4.2189 -5.1850 4.4126 H 0 0 0 0 0 0 -2.5207 -3.4480 3.6903 H 0 0 0 0 0 0 -3.0655 -4.4769 2.3926 H 0 0 0 0 0 0 -0.5091 -5.9065 4.7459 H 0 0 0 0 0 0 0.8121 -5.3512 3.7731 H 0 0 0 0 0 0 0.6939 -3.9829 5.8272 H 0 0 0 0 0 0 0.3230 -2.9491 4.4579 H 0 0 0 0 0 0 -0.9703 -3.5335 5.5053 H 0 0 0 0 0 0 2.1825 -3.2024 1.3294 H 0 0 0 0 0 0 2.8859 -0.8172 1.5822 H 0 0 0 0 0 0 1.1762 0.9394 2.0113 H 0 0 0 0 0 0 -1.9186 -2.0721 1.9393 H 0 0 0 0 0 0 -2.2751 -0.1502 -0.2521 H 0 0 0 0 0 0 -3.6945 0.8598 -0.2533 H 0 0 0 0 0 0 -5.1063 -0.0642 2.3068 H 0 0 0 0 0 0 -6.4805 -2.0414 2.8394 H 0 0 0 0 0 0 -6.1844 -4.1577 1.5613 H 0 0 0 0 0 0 -4.4912 -4.2798 -0.2604 H 0 0 0 0 0 0 -3.1088 -2.3140 -0.8088 H 0 0 0 0 0 0 -4.8450 3.3205 3.9645 H 0 0 0 0 0 0 -3.9849 4.5683 3.0816 H 0 0 0 0 0 0 -6.6152 3.9191 1.1655 H 0 0 0 0 0 0 -7.7408 5.1086 1.8298 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 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03428233 > -43.7475 > 6.97733e-05 > 1 $$$$ ZINC03429432 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.0920 -0.1144 3.0678 C 0 0 0 0 0 0 -5.6000 0.5647 1.7735 C 0 0 0 0 0 0 -6.5578 1.6891 1.3383 C 0 0 0 0 0 0 -4.1060 1.0035 1.8101 C 0 0 1 0 0 0 -3.8968 1.4571 0.8399 H 0 0 0 0 0 0 -3.7082 2.0748 2.8471 C 0 0 0 0 0 0 -4.5335 2.6048 3.5853 O 0 0 0 0 0 0 -2.4076 2.3805 2.9054 N 0 0 0 0 0 0 -1.8074 3.3303 3.8338 C 0 0 0 0 0 0 -2.0273 4.7833 3.3818 C 0 0 0 0 0 0 -1.3853 5.7764 4.3314 C 0 0 0 0 0 0 -2.0830 6.1985 5.4841 C 0 0 0 0 0 0 -1.4883 7.1163 6.3729 C 0 0 0 0 0 0 -0.1955 7.6056 6.1071 C 0 0 0 0 0 0 0.5058 7.1930 4.9577 C 0 0 0 0 0 0 -0.0900 6.2744 4.0700 C 0 0 0 0 0 0 0.5420 8.7903 7.2293 S 0 0 0 0 0 0 0.6934 8.1813 8.5565 O 0 0 0 0 0 0 1.6720 9.4403 6.5527 O 0 0 0 0 0 0 -0.6637 9.9794 7.3735 N 0 0 0 0 0 0 -3.2735 -0.1959 1.9258 N 0 0 1 0 0 0 -1.9121 -0.4005 0.9116 S 0 0 0 0 0 0 -1.1780 -1.5670 1.4160 O 0 0 0 0 0 0 -1.2530 0.9131 0.8356 O 0 0 0 0 0 0 -2.6247 -0.7809 -0.6933 C 0 0 0 0 0 0 -2.2863 0.0326 -1.7950 C 0 0 0 0 0 0 -2.8431 -0.2307 -3.0628 C 0 0 0 0 0 0 -3.7394 -1.3054 -3.2261 C 0 0 0 0 0 0 -4.0789 -2.1155 -2.1237 C 0 0 0 0 0 0 -3.5254 -1.8578 -0.8535 C 0 0 0 0 0 0 -3.8773 -2.6472 0.1893 F 0 0 0 0 0 0 -6.1001 0.5734 3.9134 H 0 0 0 0 0 0 -7.1081 -0.4904 2.9475 H 0 0 0 0 0 0 -5.4658 -0.9650 3.3371 H 0 0 0 0 0 0 -5.6727 -0.1934 0.9919 H 0 0 0 0 0 0 -6.2376 2.1427 0.4002 H 0 0 0 0 0 0 -7.5667 1.3047 1.1865 H 0 0 0 0 0 0 -6.6239 2.4811 2.0846 H 0 0 0 0 0 0 -1.7961 1.9057 2.2439 H 0 0 0 0 0 0 -2.2175 3.1782 4.8342 H 0 0 0 0 0 0 -0.7399 3.1180 3.8999 H 0 0 0 0 0 0 -1.6249 4.9307 2.3788 H 0 0 0 0 0 0 -3.0947 5.0012 3.3179 H 0 0 0 0 0 0 -3.0739 5.8178 5.6909 H 0 0 0 0 0 0 -2.0099 7.4475 7.2594 H 0 0 0 0 0 0 1.4959 7.5810 4.7661 H 0 0 0 0 0 0 0.4519 5.9547 3.1912 H 0 0 0 0 0 0 -0.6758 10.5316 6.5193 H 0 0 0 0 0 0 -0.4346 10.5628 8.1748 H 0 0 0 0 0 0 -3.0507 -0.4215 2.8940 H 0 0 0 0 0 0 -1.5973 0.8543 -1.6640 H 0 0 0 0 0 0 -2.5816 0.3901 -3.9086 H 0 0 0 0 0 0 -4.1671 -1.5104 -4.1976 H 0 0 0 0 0 0 -4.7666 -2.9394 -2.2467 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 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC03429432 > 4_S_21_6_2_5 > -46.9896 > 9.73837e-05 > 1 > 4_S_21_6_2_5 > 21_S_22_4_50 $$$$ ZINC03429435 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.6092 4.3781 0.9905 C 0 0 0 0 0 0 1.9822 2.9706 0.4797 C 0 0 0 0 0 0 2.7847 2.2055 1.5480 C 0 0 0 0 0 0 0.7675 2.1412 -0.0233 C 0 0 2 0 0 0 1.1394 1.1442 -0.2600 H 0 0 0 0 0 0 0.1455 2.6379 -1.3426 C 0 0 0 0 0 0 0.6435 3.5646 -1.9764 O 0 0 0 0 0 0 -0.9625 2.0104 -1.7493 N 0 0 0 0 0 0 -1.7195 2.3331 -2.9518 C 0 0 0 0 0 0 -1.0592 1.7478 -4.2106 C 0 0 0 0 0 0 -1.8539 2.0580 -5.4646 C 0 0 0 0 0 0 -2.7955 1.1279 -5.9570 C 0 0 0 0 0 0 -3.5367 1.4215 -7.1193 C 0 0 0 0 0 0 -3.3360 2.6478 -7.7818 C 0 0 0 0 0 0 -2.3968 3.5787 -7.2992 C 0 0 0 0 0 0 -1.6561 3.2836 -6.1372 C 0 0 0 0 0 0 -4.2543 3.0225 -9.2727 S 0 0 0 0 0 0 -4.8624 1.7841 -9.7766 O 0 0 0 0 0 0 -5.0527 4.2369 -9.0656 O 0 0 0 0 0 0 -3.0307 3.4271 -10.3805 N 0 0 0 0 0 0 -0.2207 2.0265 1.0561 N 0 0 2 0 0 0 -0.9861 0.5280 1.3650 S 0 0 0 0 0 0 -2.0429 0.8134 2.3443 O 0 0 0 0 0 0 -1.3277 -0.0551 0.0596 O 0 0 0 0 0 0 0.3055 -0.4382 2.1615 C 0 0 0 0 0 0 0.4213 -0.3519 3.5644 C 0 0 0 0 0 0 1.4193 -1.0836 4.2384 C 0 0 0 0 0 0 2.3018 -1.9029 3.5074 C 0 0 0 0 0 0 2.1870 -1.9885 2.1054 C 0 0 0 0 0 0 1.1914 -1.2587 1.4253 C 0 0 0 0 0 0 1.1247 -1.3484 0.0755 F 0 0 0 0 0 0 0.9751 4.3320 1.8761 H 0 0 0 0 0 0 2.5020 4.9438 1.2575 H 0 0 0 0 0 0 1.0804 4.9564 0.2327 H 0 0 0 0 0 0 2.6549 3.1100 -0.3691 H 0 0 0 0 0 0 3.6809 2.7568 1.8338 H 0 0 0 0 0 0 2.1959 2.0444 2.4515 H 0 0 0 0 0 0 3.1063 1.2309 1.1801 H 0 0 0 0 0 0 -1.2777 1.2245 -1.1819 H 0 0 0 0 0 0 -2.7278 1.9334 -2.8399 H 0 0 0 0 0 0 -1.8220 3.4161 -3.0455 H 0 0 0 0 0 0 -0.0504 2.1470 -4.3278 H 0 0 0 0 0 0 -0.9499 0.6670 -4.1103 H 0 0 0 0 0 0 -2.9540 0.1883 -5.4466 H 0 0 0 0 0 0 -4.2586 0.7158 -7.5047 H 0 0 0 0 0 0 -2.2567 4.5126 -7.8242 H 0 0 0 0 0 0 -0.9385 4.0006 -5.7627 H 0 0 0 0 0 0 -2.5612 2.5720 -10.6689 H 0 0 0 0 0 0 -3.4679 3.8830 -11.1781 H 0 0 0 0 0 0 -0.9095 2.7751 1.0048 H 0 0 0 0 0 0 -0.2597 0.2800 4.1165 H 0 0 0 0 0 0 1.5060 -1.0166 5.3141 H 0 0 0 0 0 0 3.0681 -2.4660 4.0216 H 0 0 0 0 0 0 2.8655 -2.6139 1.5437 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 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC03429435 > 4_R_21_6_2_5 > -49.346 > 7.38329e-05 > 1 > 4_R_21_6_2_5 > 21_R_22_4_50 $$$$ ZINC03429542 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.1321 2.9726 -3.0405 C 0 0 0 0 0 0 -5.1721 4.0062 -2.8789 O 0 0 0 0 0 0 -4.1942 4.0160 -3.9037 C 0 0 0 0 0 0 -3.3015 5.2630 -3.7471 C 0 0 0 0 0 0 -3.0066 5.6393 -2.3491 N 0 0 0 0 0 0 -3.2881 6.9682 -1.9754 C 0 0 0 0 0 0 -4.5650 7.4358 -1.8478 C 0 0 0 0 0 0 -4.8231 8.7706 -1.5327 N 0 0 0 0 0 0 -3.7536 9.6890 -1.3913 C 0 0 0 0 0 0 -3.8991 10.8852 -1.1589 O 0 0 0 0 0 0 -2.4689 9.1933 -1.5315 N 0 0 0 0 0 0 -1.7187 9.8580 -1.4236 H 0 0 0 0 0 0 -2.1403 7.8773 -1.8138 C 0 0 0 0 0 0 -0.9542 7.5571 -1.9287 O 0 0 0 0 0 0 -6.1685 9.2920 -1.3759 C 0 0 0 0 0 0 -6.9342 9.4832 -2.6789 C 0 0 0 0 0 0 -6.3003 10.0001 -3.8307 C 0 0 0 0 0 0 -7.0246 10.1608 -5.0278 C 0 0 0 0 0 0 -8.3867 9.8090 -5.0801 C 0 0 0 0 0 0 -9.0258 9.3017 -3.9329 C 0 0 0 0 0 0 -8.3021 9.1417 -2.7353 C 0 0 0 0 0 0 -5.6543 6.5928 -2.0308 N 0 0 0 0 0 0 -2.3798 4.8420 -1.4533 C 0 0 0 0 0 0 -2.2659 5.1240 -0.2588 O 0 0 0 0 0 0 -1.6826 3.5574 -1.8948 C 0 0 0 0 0 0 0.6790 3.9778 -1.2303 C 0 0 0 0 0 0 1.5764 3.9859 0.0126 C 0 0 0 0 0 0 1.6961 2.6073 0.6376 C 0 0 0 0 0 0 2.7494 2.3437 1.5371 C 0 0 0 0 0 0 2.8573 1.0814 2.1493 C 0 0 0 0 0 0 1.9113 0.0787 1.8682 C 0 0 0 0 0 0 0.8564 0.3359 0.9725 C 0 0 0 0 0 0 0.7414 1.5984 0.3525 C 0 0 0 0 0 0 -0.3974 1.8430 -0.6290 C 0 0 0 0 0 0 -6.8494 3.0064 -2.2200 H 0 0 0 0 0 0 -6.6867 3.0894 -3.9728 H 0 0 0 0 0 0 -5.6616 1.9884 -3.0348 H 0 0 0 0 0 0 -4.6687 4.0334 -4.8869 H 0 0 0 0 0 0 -3.6051 3.1001 -3.8598 H 0 0 0 0 0 0 -3.8166 6.0954 -4.2318 H 0 0 0 0 0 0 -2.3764 5.1452 -4.3127 H 0 0 0 0 0 0 -6.6763 8.5815 -0.7223 H 0 0 0 0 0 0 -6.1397 10.2274 -0.8153 H 0 0 0 0 0 0 -5.2600 10.2887 -3.8013 H 0 0 0 0 0 0 -6.5379 10.5638 -5.9043 H 0 0 0 0 0 0 -8.9443 9.9395 -5.9967 H 0 0 0 0 0 0 -10.0746 9.0434 -3.9702 H 0 0 0 0 0 0 -8.8067 8.7605 -1.8589 H 0 0 0 0 0 0 -5.5223 5.6320 -2.3481 H 0 0 0 0 0 0 -6.5539 6.9900 -2.2707 H 0 0 0 0 0 0 -1.2883 3.6203 -2.9093 H 0 0 0 0 0 0 -2.4281 2.7616 -1.8690 H 0 0 0 0 0 0 0.5009 5.0073 -1.5474 H 0 0 0 0 0 0 1.1821 3.4737 -2.0575 H 0 0 0 0 0 0 2.5689 4.3588 -0.2473 H 0 0 0 0 0 0 1.1766 4.6694 0.7641 H 0 0 0 0 0 0 3.4803 3.1063 1.7704 H 0 0 0 0 0 0 3.6660 0.8818 2.8392 H 0 0 0 0 0 0 1.9987 -0.8896 2.3420 H 0 0 0 0 0 0 0.1430 -0.4504 0.7671 H 0 0 0 0 0 0 -1.3173 1.4252 -0.2158 H 0 0 0 0 0 0 -0.1793 1.3004 -1.5505 H 0 0 0 0 0 0 -0.5955 3.2814 -0.9247 N 0 3 2 0 0 0 -0.9487 3.7196 -0.0762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03429542 > 63_R_25_34_26_64 > -6.89263 > 4.80505e-05 > 1 > 63_R_25_34_26_64 $$$$ ZINC03439320 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.8326 -3.0823 0.6855 C 0 0 0 0 0 0 0.3370 -2.8907 0.4893 C 0 0 0 0 0 0 -0.3903 -3.8693 0.3331 O 0 0 0 0 0 0 -0.1131 -1.6287 0.5109 N 0 0 0 0 0 0 -1.4826 -1.1537 0.2694 C 0 0 1 0 0 0 -1.4007 -0.0665 0.2464 H 0 0 0 0 0 0 -2.0434 -1.5719 -1.1116 C 0 0 0 0 0 0 -1.2397 -1.1327 -2.2988 C 0 0 0 0 0 0 -1.2724 0.1022 -2.8493 C 0 0 0 0 0 0 -0.3990 0.1553 -3.9168 N 0 0 0 0 0 0 -0.2686 0.9847 -4.4791 H 0 0 0 0 0 0 0.2377 -1.0513 -4.1178 C 0 0 0 0 0 0 -0.2879 -1.9019 -3.0979 C 0 0 0 0 0 0 0.1871 -3.2348 -3.0694 C 0 0 0 0 0 0 1.1427 -3.6932 -3.9993 C 0 0 0 0 0 0 1.6450 -2.8257 -4.9890 C 0 0 0 0 0 0 1.1896 -1.4960 -5.0520 C 0 0 0 0 0 0 -2.4154 -1.4874 1.4460 C 0 0 0 0 0 0 -2.7385 -0.6845 2.3188 O 0 0 0 0 0 0 -2.7777 -2.7706 1.4103 O 0 0 0 0 0 0 -3.5141 -3.3475 2.4767 C 0 0 0 0 0 0 -3.5303 -4.8698 2.3095 C 0 0 0 0 0 0 -4.4409 -5.5161 2.8250 O 0 0 0 0 0 0 -2.5284 -5.4131 1.5912 N 0 0 0 0 0 0 -2.2937 -6.7753 1.2679 C 0 0 0 0 0 0 -1.4929 -7.0433 0.1357 C 0 0 0 0 0 0 -1.2051 -8.3707 -0.2381 C 0 0 0 0 0 0 -1.7132 -9.4361 0.5282 C 0 0 0 0 0 0 -2.4941 -9.1843 1.6715 C 0 0 0 0 0 0 -2.7831 -7.8561 2.0431 C 0 0 0 0 0 0 -1.3624 -11.1265 0.0449 S 0 0 0 0 0 0 -0.1739 -11.1291 -0.8206 O 0 0 0 0 0 0 -1.4290 -11.9791 1.2405 O 0 0 0 0 0 0 -2.7196 -11.5300 -0.9488 N 0 0 0 0 0 0 -2.7988 -10.9287 -2.2847 C 0 0 0 0 0 0 -4.0121 -11.7601 -0.2929 C 0 0 0 0 0 0 2.3834 -2.6321 -0.1406 H 0 0 0 0 0 0 2.1618 -2.6282 1.6200 H 0 0 0 0 0 0 2.0790 -4.1441 0.7179 H 0 0 0 0 0 0 0.5712 -0.9071 0.6740 H 0 0 0 0 0 0 -2.1733 -2.6527 -1.1734 H 0 0 0 0 0 0 -3.0451 -1.1553 -1.2246 H 0 0 0 0 0 0 -1.8903 0.9133 -2.4899 H 0 0 0 0 0 0 -0.1913 -3.9133 -2.3192 H 0 0 0 0 0 0 1.4890 -4.7157 -3.9529 H 0 0 0 0 0 0 2.3755 -3.1816 -5.7007 H 0 0 0 0 0 0 1.5678 -0.8283 -5.8116 H 0 0 0 0 0 0 -3.0629 -3.1110 3.4421 H 0 0 0 0 0 0 -4.5358 -2.9646 2.4794 H 0 0 0 0 0 0 -1.8936 -4.7397 1.1643 H 0 0 0 0 0 0 -1.0964 -6.2320 -0.4582 H 0 0 0 0 0 0 -0.5964 -8.5791 -1.1058 H 0 0 0 0 0 0 -2.8639 -10.0124 2.2584 H 0 0 0 0 0 0 -3.3741 -7.6887 2.9316 H 0 0 0 0 0 0 -1.8347 -11.0026 -2.7900 H 0 0 0 0 0 0 -3.5368 -11.4447 -2.8991 H 0 0 0 0 0 0 -3.0715 -9.8755 -2.2142 H 0 0 0 0 0 0 -4.4511 -10.8159 0.0303 H 0 0 0 0 0 0 -4.7064 -12.2591 -0.9691 H 0 0 0 0 0 0 -3.8838 -12.3985 0.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03439320 > 5_S_4_18_7_6 > -51.6209 > 8.15301e-05 > 1 > 5_S_4_18_7_6 $$$$ ZINC03446683 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.4839 1.0910 8.6848 C 0 0 0 0 0 0 3.9188 2.3736 9.1977 C 0 0 0 0 0 0 3.0269 3.2927 8.7128 C 0 0 0 0 0 0 2.9004 4.3168 9.6938 C 0 0 0 0 0 0 3.7318 3.9470 10.7133 C 0 0 0 0 0 0 4.3580 2.7703 10.4268 O 0 0 0 0 0 0 2.3273 3.2435 7.4263 C 0 0 0 0 0 0 2.1149 2.1027 6.7513 N 0 0 0 0 0 0 1.4338 2.4373 5.5874 N 0 0 0 0 0 0 1.2796 3.7621 5.6257 C 0 0 0 0 0 0 1.8166 4.2822 6.7361 N 0 0 0 0 0 0 1.8538 5.6583 7.0645 N 0 0 0 0 0 0 0.4925 4.7491 4.3984 S 0 0 0 0 0 0 0.0130 3.4211 3.2455 C 0 0 0 0 0 0 -0.7371 3.8882 1.9915 C 0 0 0 0 0 0 -0.9752 5.0873 1.8482 O 0 0 0 0 0 0 -1.1194 2.9698 1.0724 N 0 0 0 0 0 0 -0.8320 1.5304 1.1272 C 0 0 0 0 0 0 0.0926 1.1284 -0.0377 C 0 0 0 0 0 0 -0.4453 1.5788 -1.3352 N 0 0 0 0 0 0 -0.8779 2.9894 -1.3829 C 0 0 0 0 0 0 -1.7769 3.3469 -0.1845 C 0 0 0 0 0 0 -1.1875 0.4247 -2.3969 S 0 0 0 0 0 0 -1.3920 1.0910 -3.6912 O 0 0 0 0 0 0 -0.4048 -0.8165 -2.3051 O 0 0 0 0 0 0 -2.7891 0.1424 -1.6441 C 0 0 0 0 0 0 -2.9439 -0.8902 -0.6981 C 0 0 0 0 0 0 -4.2004 -1.1013 -0.0952 C 0 0 0 0 0 0 -5.2950 -0.2842 -0.4453 C 0 0 0 0 0 0 -5.1386 0.7405 -1.4013 C 0 0 0 0 0 0 -3.8831 0.9530 -2.0058 C 0 0 0 0 0 0 4.8841 1.2199 7.6791 H 0 0 0 0 0 0 5.2885 0.7297 9.3253 H 0 0 0 0 0 0 3.7128 0.3217 8.6429 H 0 0 0 0 0 0 2.2816 5.2013 9.6655 H 0 0 0 0 0 0 3.9850 4.3802 11.6706 H 0 0 0 0 0 0 2.7695 5.9964 6.8046 H 0 0 0 0 0 0 1.1873 6.1151 6.4551 H 0 0 0 0 0 0 -0.6176 2.7147 3.7860 H 0 0 0 0 0 0 0.9189 2.8991 2.9362 H 0 0 0 0 0 0 -1.7764 0.9906 1.0587 H 0 0 0 0 0 0 -0.3877 1.2021 2.0655 H 0 0 0 0 0 0 0.2499 0.0490 -0.0469 H 0 0 0 0 0 0 1.0783 1.5749 0.0990 H 0 0 0 0 0 0 0.0098 3.6233 -1.3780 H 0 0 0 0 0 0 -1.3913 3.1983 -2.3223 H 0 0 0 0 0 0 -2.0288 4.4080 -0.2300 H 0 0 0 0 0 0 -2.7297 2.8225 -0.2510 H 0 0 0 0 0 0 -2.0975 -1.5119 -0.4437 H 0 0 0 0 0 0 -4.3258 -1.8923 0.6305 H 0 0 0 0 0 0 -6.2595 -0.4492 0.0145 H 0 0 0 0 0 0 -5.9815 1.3594 -1.6744 H 0 0 0 0 0 0 -3.7493 1.7315 -2.7431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03446683 > 20.6391 > 0.000110318 > 1 $$$$ ZINC03447479 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.2581 1.3596 4.5979 C 0 0 0 0 0 0 -5.6955 1.2524 3.2520 O 0 0 0 0 0 0 -4.7665 1.3996 2.2428 C 0 0 0 0 0 0 -3.3898 1.6413 2.4745 C 0 0 0 0 0 0 -2.4962 1.7797 1.3969 C 0 0 0 0 0 0 -2.9591 1.6760 0.0694 C 0 0 0 0 0 0 -4.3303 1.4419 -0.1632 C 0 0 0 0 0 0 -5.2405 1.3023 0.9140 C 0 0 0 0 0 0 -6.5901 1.0698 0.7459 O 0 0 0 0 0 0 -7.1125 1.0328 -0.5735 C 0 0 0 0 0 0 -2.0470 1.8094 -1.0681 C 0 0 0 0 0 0 -2.3880 2.4270 -2.2098 N 0 0 0 0 0 0 -1.2880 2.3518 -3.0565 N 0 0 0 0 0 0 -0.3516 1.6848 -2.3784 C 0 0 0 0 0 0 -0.7884 1.3386 -1.1612 N 0 0 0 0 0 0 -0.0619 0.5868 -0.2070 N 0 0 0 0 0 0 1.2572 1.2717 -2.9605 S 0 0 0 0 0 0 1.1747 2.0764 -4.5946 C 0 0 0 0 0 0 2.4474 1.9564 -5.4430 C 0 0 0 0 0 0 3.4103 1.3360 -4.9908 O 0 0 0 0 0 0 2.4784 2.5355 -6.6668 N 0 0 0 0 0 0 1.4069 3.3490 -7.2575 C 0 0 0 0 0 0 1.8912 4.7972 -7.4375 C 0 0 0 0 0 0 3.1374 4.8621 -8.2047 N 0 0 0 0 0 0 4.1941 3.9688 -7.7208 C 0 0 0 0 0 0 3.6841 2.5323 -7.5045 C 0 0 0 0 0 0 3.3498 5.7791 -9.1796 C 0 0 0 0 0 0 4.6055 6.4165 -9.3101 C 0 0 0 0 0 0 4.8268 7.3705 -10.3227 C 0 0 0 0 0 0 3.7949 7.6977 -11.2216 C 0 0 0 0 0 0 2.5421 7.0678 -11.1049 C 0 0 0 0 0 0 2.3218 6.1155 -10.0905 C 0 0 0 0 0 0 -4.5252 0.5895 4.8417 H 0 0 0 0 0 0 -4.8337 2.3434 4.8022 H 0 0 0 0 0 0 -6.1106 1.2246 5.2634 H 0 0 0 0 0 0 -2.9923 1.7273 3.4736 H 0 0 0 0 0 0 -1.4524 1.9735 1.5963 H 0 0 0 0 0 0 -4.6623 1.3718 -1.1877 H 0 0 0 0 0 0 -6.9401 1.9736 -1.0981 H 0 0 0 0 0 0 -6.6833 0.2119 -1.1494 H 0 0 0 0 0 0 -8.1899 0.8743 -0.5281 H 0 0 0 0 0 0 -0.3795 -0.3692 -0.2829 H 0 0 0 0 0 0 0.9041 0.5998 -0.5094 H 0 0 0 0 0 0 0.3442 1.6382 -5.1485 H 0 0 0 0 0 0 0.9583 3.1338 -4.4402 H 0 0 0 0 0 0 1.1497 2.9283 -8.2307 H 0 0 0 0 0 0 0.4790 3.3465 -6.6880 H 0 0 0 0 0 0 2.0732 5.2458 -6.4597 H 0 0 0 0 0 0 1.1025 5.3961 -7.8920 H 0 0 0 0 0 0 4.5911 4.3672 -6.7858 H 0 0 0 0 0 0 5.0250 3.9382 -8.4269 H 0 0 0 0 0 0 4.4886 1.9208 -7.0924 H 0 0 0 0 0 0 3.4368 2.0819 -8.4664 H 0 0 0 0 0 0 5.4085 6.1936 -8.6239 H 0 0 0 0 0 0 5.7897 7.8527 -10.4063 H 0 0 0 0 0 0 3.9644 8.4287 -11.9993 H 0 0 0 0 0 0 1.7487 7.3107 -11.7964 H 0 0 0 0 0 0 1.3590 5.6312 -10.0359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03447479 > 40.191 > 6.5737e-05 > 1 $$$$ ZINC03449603 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 11.3309 5.8515 0.9581 C 0 0 0 0 0 0 9.8751 6.3012 1.1233 C 0 0 0 0 0 0 9.6957 7.6575 0.5807 N 0 0 0 0 0 0 9.8502 8.7854 1.5139 C 0 0 0 0 0 0 8.6150 8.9665 2.4097 C 0 0 0 0 0 0 9.0366 7.8948 -1.0071 S 0 0 0 0 0 0 9.3235 6.6819 -1.7867 O 0 0 0 0 0 0 9.4803 9.2158 -1.4767 O 0 0 0 0 0 0 7.2713 7.9596 -0.7103 C 0 0 0 0 0 0 6.5807 9.1814 -0.8312 C 0 0 0 0 0 0 5.1947 9.2252 -0.5818 C 0 0 0 0 0 0 4.5082 8.0494 -0.2151 C 0 0 0 0 0 0 5.1996 6.8212 -0.1002 C 0 0 0 0 0 0 6.5874 6.7835 -0.3528 C 0 0 0 0 0 0 4.5095 5.5909 0.2843 C 0 0 0 0 0 0 5.0449 4.6867 1.1166 N 0 0 0 0 0 0 4.1188 3.6578 1.2449 N 0 0 0 0 0 0 3.0841 3.9984 0.4748 C 0 0 0 0 0 0 3.2962 5.1765 -0.1263 N 0 0 0 0 0 0 2.4223 5.8116 -1.0408 N 0 0 0 0 0 0 1.6121 3.0593 0.2295 S 0 0 0 0 0 0 1.9773 1.6699 1.3588 C 0 0 0 0 0 0 0.8841 0.6044 1.4407 C 0 0 0 0 0 0 1.0290 -0.3636 2.1813 O 0 0 0 0 0 0 -0.2079 0.7723 0.6840 N 0 0 0 0 0 0 -1.3497 -0.1347 0.6488 C 0 0 0 0 0 0 -1.0666 -1.3769 -0.2118 C 0 0 0 0 0 0 -2.2684 -2.2986 -0.2859 C 0 0 0 0 0 0 -2.4889 -3.2515 0.7305 C 0 0 0 0 0 0 -3.6072 -4.1054 0.6688 C 0 0 0 0 0 0 -4.5087 -4.0093 -0.4089 C 0 0 0 0 0 0 -4.2916 -3.0586 -1.4250 C 0 0 0 0 0 0 -3.1735 -2.2040 -1.3641 C 0 0 0 0 0 0 11.6212 5.8500 -0.0934 H 0 0 0 0 0 0 12.0156 6.5096 1.4932 H 0 0 0 0 0 0 11.4718 4.8408 1.3414 H 0 0 0 0 0 0 9.5860 6.2671 2.1735 H 0 0 0 0 0 0 9.2210 5.6043 0.5997 H 0 0 0 0 0 0 10.7367 8.6232 2.1279 H 0 0 0 0 0 0 10.0391 9.6997 0.9497 H 0 0 0 0 0 0 8.4116 8.0800 3.0098 H 0 0 0 0 0 0 8.7637 9.7981 3.0989 H 0 0 0 0 0 0 7.7229 9.1872 1.8255 H 0 0 0 0 0 0 7.1191 10.0763 -1.1097 H 0 0 0 0 0 0 4.6601 10.1606 -0.6684 H 0 0 0 0 0 0 3.4471 8.0951 -0.0144 H 0 0 0 0 0 0 7.1328 5.8546 -0.2755 H 0 0 0 0 0 0 2.7969 5.6518 -1.9655 H 0 0 0 0 0 0 1.5414 5.3173 -0.9876 H 0 0 0 0 0 0 2.1478 2.0584 2.3635 H 0 0 0 0 0 0 2.9017 1.1838 1.0446 H 0 0 0 0 0 0 -0.2366 1.6047 0.1126 H 0 0 0 0 0 0 -1.6169 -0.4331 1.6647 H 0 0 0 0 0 0 -2.2081 0.4060 0.2491 H 0 0 0 0 0 0 -0.7774 -1.0815 -1.2210 H 0 0 0 0 0 0 -0.2227 -1.9354 0.1968 H 0 0 0 0 0 0 -1.8010 -3.3294 1.5610 H 0 0 0 0 0 0 -3.7725 -4.8345 1.4488 H 0 0 0 0 0 0 -5.3659 -4.6652 -0.4560 H 0 0 0 0 0 0 -4.9829 -2.9857 -2.2520 H 0 0 0 0 0 0 -3.0151 -1.4777 -2.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03449603 > -5.25501 > 9.29087e-05 > 1 $$$$ ZINC03459114 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.0158 3.6979 -3.0677 C 0 0 0 0 0 0 4.2149 4.9782 -2.9460 C 0 0 0 0 0 0 4.7530 6.1951 -3.4111 C 0 0 0 0 0 0 4.0116 7.3850 -3.2868 C 0 0 0 0 0 0 2.7309 7.3618 -2.7032 C 0 0 0 0 0 0 2.1790 6.1459 -2.2443 C 0 0 0 0 0 0 2.9324 4.9583 -2.3594 C 0 0 0 0 0 0 0.9553 6.0897 -1.6900 N 0 0 0 0 0 0 -0.4212 7.0858 -1.9806 S 0 0 0 0 0 0 -1.5597 6.3053 -1.4756 O 0 0 0 0 0 0 -0.0896 8.3978 -1.4060 O 0 0 0 0 0 0 -0.4990 7.2022 -3.7830 C 0 0 0 0 0 0 -0.1447 8.4341 -4.3703 C 0 0 0 0 0 0 -0.1589 8.6013 -5.7726 C 0 0 0 0 0 0 -0.5395 7.5074 -6.5855 C 0 0 0 0 0 0 -0.8948 6.2748 -6.0049 C 0 0 0 0 0 0 -0.8757 6.1065 -4.6037 C 0 0 0 0 0 0 -1.2579 4.7533 -4.0277 C 0 0 0 0 0 0 0.2344 9.9170 -6.3486 C 0 0 0 0 0 0 0.6896 10.8463 -5.6839 O 0 0 0 0 0 0 0.0254 9.9887 -7.6717 O 0 0 0 0 0 0 0.3716 11.1792 -8.3760 C 0 0 0 0 0 0 -0.0497 11.0563 -9.8397 C 0 0 0 0 0 0 0.5160 11.7596 -10.6735 O 0 0 0 0 0 0 -1.0339 10.1711 -10.0864 N 0 0 0 0 0 0 -1.5955 9.8478 -11.2585 C 0 0 0 0 0 0 -1.3127 10.3176 -12.3567 O 0 0 0 0 0 0 -2.5388 8.9136 -11.1091 N 0 0 0 0 0 0 -3.3097 8.3571 -12.2090 C 0 0 0 0 0 0 -4.2602 7.3059 -11.7309 C 0 0 0 0 0 0 -5.1725 6.5131 -12.3692 C 0 0 0 0 0 0 -5.7799 5.7073 -11.3663 C 0 0 0 0 0 0 -5.1937 6.0668 -10.1864 C 0 0 0 0 0 0 -4.2635 7.0395 -10.3897 O 0 0 0 0 0 0 5.5996 3.5321 -2.1619 H 0 0 0 0 0 0 4.3597 2.8397 -3.2160 H 0 0 0 0 0 0 5.7021 3.7450 -3.9139 H 0 0 0 0 0 0 5.7375 6.2236 -3.8566 H 0 0 0 0 0 0 4.4276 8.3203 -3.6321 H 0 0 0 0 0 0 2.1891 8.2904 -2.5998 H 0 0 0 0 0 0 2.5282 4.0218 -2.0037 H 0 0 0 0 0 0 0.7256 5.2499 -1.1867 H 0 0 0 0 0 0 0.1441 9.2563 -3.7300 H 0 0 0 0 0 0 -0.5530 7.5924 -7.6625 H 0 0 0 0 0 0 -1.1774 5.4525 -6.6470 H 0 0 0 0 0 0 -2.2144 4.8170 -3.5079 H 0 0 0 0 0 0 -1.3556 4.0004 -4.8100 H 0 0 0 0 0 0 -0.5040 4.3983 -3.3259 H 0 0 0 0 0 0 -0.1232 12.0505 -7.9430 H 0 0 0 0 0 0 1.4485 11.3511 -8.3253 H 0 0 0 0 0 0 -1.3621 9.6922 -9.2673 H 0 0 0 0 0 0 -2.7718 8.5362 -10.2048 H 0 0 0 0 0 0 -3.8616 9.1567 -12.7062 H 0 0 0 0 0 0 -2.6316 7.9319 -12.9510 H 0 0 0 0 0 0 -5.3780 6.5144 -13.4301 H 0 0 0 0 0 0 -6.5498 4.9597 -11.4921 H 0 0 0 0 0 0 -5.3152 5.7475 -9.1611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 M END > ZINC03459114 > -55.8843 > 5.94038e-05 > 1 $$$$ ZINC03459523 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.8543 7.1008 -0.4228 C 0 0 0 0 0 0 -3.3895 7.1572 -0.8092 C 0 0 0 0 0 0 -2.5266 6.0974 -0.4665 C 0 0 0 0 0 0 -1.1671 6.1522 -0.8285 C 0 0 0 0 0 0 -0.6710 7.2541 -1.5514 C 0 0 0 0 0 0 -1.5349 8.3081 -1.9208 C 0 0 0 0 0 0 -2.8860 8.2643 -1.5212 C 0 0 0 0 0 0 -1.1144 9.3469 -2.6642 N 0 0 0 0 0 0 0.1942 9.4363 -3.7897 S 0 0 0 0 0 0 -0.2131 10.4664 -4.7549 O 0 0 0 0 0 0 1.4119 9.5801 -2.9796 O 0 0 0 0 0 0 0.1989 7.8446 -4.6154 C 0 0 0 0 0 0 1.4079 7.1576 -4.8024 C 0 0 0 0 0 0 1.3948 5.8993 -5.4304 C 0 0 0 0 0 0 0.1796 5.3124 -5.8539 C 0 0 0 0 0 0 -1.0550 6.0031 -5.6536 C 0 0 0 0 0 0 -1.0148 7.2857 -5.0487 C 0 0 0 0 0 0 -2.3905 5.4277 -6.0275 C 0 0 0 0 0 0 -2.5657 4.4791 -6.7907 O 0 0 0 0 0 0 -3.4044 6.0579 -5.4135 O 0 0 0 0 0 0 -4.7364 5.5753 -5.5525 C 0 0 0 0 0 0 -5.6543 6.3800 -4.6351 C 0 0 0 0 0 0 -6.6208 5.8176 -4.1250 O 0 0 0 0 0 0 -5.3091 7.6707 -4.4677 N 0 0 0 0 0 0 -5.8755 8.5895 -3.6757 C 0 0 0 0 0 0 -6.8436 8.4182 -2.9405 O 0 0 0 0 0 0 -5.2284 9.7580 -3.7372 N 0 0 0 0 0 0 -5.5178 10.8981 -2.8794 C 0 0 0 0 0 0 -4.2943 11.7259 -2.6516 C 0 0 0 0 0 0 -3.9553 12.6475 -1.7012 C 0 0 0 0 0 0 -2.6543 13.1141 -2.0369 C 0 0 0 0 0 0 -2.2950 12.4479 -3.1730 C 0 0 0 0 0 0 -3.2751 11.5804 -3.5504 O 0 0 0 0 0 0 0.2564 3.9335 -6.4955 C 0 0 0 0 0 0 -4.9796 6.6468 0.5604 H 0 0 0 0 0 0 -5.2944 8.0981 -0.3904 H 0 0 0 0 0 0 -5.4150 6.5089 -1.1476 H 0 0 0 0 0 0 -2.9016 5.2444 0.0816 H 0 0 0 0 0 0 -0.5024 5.3464 -0.5532 H 0 0 0 0 0 0 0.3764 7.2783 -1.8158 H 0 0 0 0 0 0 -3.5498 9.0766 -1.7712 H 0 0 0 0 0 0 -1.7275 10.1487 -2.7013 H 0 0 0 0 0 0 2.3342 7.5995 -4.4636 H 0 0 0 0 0 0 2.3316 5.3792 -5.5733 H 0 0 0 0 0 0 -1.9105 7.8622 -4.8766 H 0 0 0 0 0 0 -5.0797 5.6695 -6.5838 H 0 0 0 0 0 0 -4.7954 4.5202 -5.2767 H 0 0 0 0 0 0 -4.4883 7.9412 -4.9778 H 0 0 0 0 0 0 -4.4442 9.8887 -4.3559 H 0 0 0 0 0 0 -6.2954 11.5040 -3.3459 H 0 0 0 0 0 0 -5.9124 10.5692 -1.9157 H 0 0 0 0 0 0 -4.5721 12.9547 -0.8687 H 0 0 0 0 0 0 -2.0590 13.8534 -1.5200 H 0 0 0 0 0 0 -1.4187 12.4707 -3.8075 H 0 0 0 0 0 0 -0.0821 3.9723 -7.5315 H 0 0 0 0 0 0 1.2756 3.5461 -6.4989 H 0 0 0 0 0 0 -0.3620 3.2176 -5.9532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03459523 > -67.1743 > 9.38195e-05 > 1 $$$$ ZINC03480981 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.0681 -6.0165 -2.1938 C 0 0 0 0 0 0 4.4078 -4.9001 -3.0031 O 0 0 0 0 0 0 4.3457 -3.6457 -2.4383 C 0 0 0 0 0 0 4.6383 -2.5539 -3.2779 C 0 0 0 0 0 0 4.6027 -1.2358 -2.7864 C 0 0 0 0 0 0 4.2785 -0.9853 -1.4367 C 0 0 0 0 0 0 3.9765 -2.0761 -0.5923 C 0 0 0 0 0 0 4.0104 -3.3946 -1.0853 C 0 0 0 0 0 0 4.2660 0.2822 -0.9671 N 0 0 0 0 0 0 3.1423 0.7796 -0.1729 C 0 0 0 0 0 0 1.7624 0.2902 -0.5926 C 0 0 0 0 0 0 0.8990 -0.3061 0.3510 C 0 0 0 0 0 0 -0.3758 -0.7579 -0.0430 C 0 0 0 0 0 0 -0.7933 -0.6129 -1.3803 C 0 0 0 0 0 0 0.0634 -0.0139 -2.3238 C 0 0 0 0 0 0 1.3373 0.4389 -1.9300 C 0 0 0 0 0 0 5.6017 1.3835 -1.1365 S 0 0 0 0 0 0 5.4407 2.0065 -2.4588 O 0 0 0 0 0 0 5.6204 2.1888 0.0942 O 0 0 0 0 0 0 7.0389 0.3123 -1.1390 C 0 0 0 0 0 0 7.7997 0.1525 -2.3124 C 0 0 0 0 0 0 8.9064 -0.7184 -2.3082 C 0 0 0 0 0 0 9.2446 -1.4249 -1.1353 C 0 0 0 0 0 0 8.4807 -1.2657 0.0486 C 0 0 0 0 0 0 7.3746 -0.3858 0.0356 C 0 0 0 0 0 0 8.7959 -2.0064 1.3008 C 0 0 0 0 0 0 8.0762 -1.9948 2.2987 O 0 0 0 0 0 0 9.9560 -2.6765 1.2332 O 0 0 0 0 0 0 10.3753 -3.4646 2.3442 C 0 0 0 0 0 0 11.7545 -4.0595 2.0675 C 0 0 0 0 0 0 12.0526 -5.1196 2.6137 O 0 0 0 0 0 0 12.5408 -3.3420 1.2387 N 0 0 0 0 0 0 13.7862 -3.6194 0.8311 C 0 0 0 0 0 0 14.4631 -4.5908 1.1341 O 0 0 0 0 0 0 14.2820 -2.7008 0.0118 N 0 0 0 0 0 0 4.7488 -6.1170 -1.3474 H 0 0 0 0 0 0 3.0428 -5.9466 -1.8280 H 0 0 0 0 0 0 4.1444 -6.9274 -2.7875 H 0 0 0 0 0 0 4.8876 -2.7313 -4.3136 H 0 0 0 0 0 0 4.8196 -0.4160 -3.4562 H 0 0 0 0 0 0 3.7212 -1.9102 0.4435 H 0 0 0 0 0 0 3.7742 -4.1959 -0.4028 H 0 0 0 0 0 0 3.1167 1.8688 -0.2356 H 0 0 0 0 0 0 3.3282 0.5460 0.8757 H 0 0 0 0 0 0 1.2096 -0.4219 1.3791 H 0 0 0 0 0 0 -1.0346 -1.2157 0.6806 H 0 0 0 0 0 0 -1.7708 -0.9600 -1.6825 H 0 0 0 0 0 0 -0.2551 0.0981 -3.3501 H 0 0 0 0 0 0 1.9956 0.8954 -2.6561 H 0 0 0 0 0 0 7.5243 0.6914 -3.2078 H 0 0 0 0 0 0 9.4891 -0.8513 -3.2089 H 0 0 0 0 0 0 10.0880 -2.1000 -1.1647 H 0 0 0 0 0 0 6.7647 -0.2441 0.9173 H 0 0 0 0 0 0 10.4311 -2.8646 3.2543 H 0 0 0 0 0 0 9.6650 -4.2739 2.5248 H 0 0 0 0 0 0 12.1014 -2.5085 0.8941 H 0 0 0 0 0 0 13.7947 -1.8713 -0.2755 H 0 0 0 0 0 0 15.2214 -2.8820 -0.3115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03480981 > -55.9894 > 8.4599e-05 > 1 $$$$ ZINC03480984 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.5677 -2.8994 -9.1627 C 0 0 0 0 0 0 0.1093 -1.6255 -8.6273 C 0 0 1 0 0 0 1.1576 -1.6156 -8.9334 H 0 0 0 0 0 0 -0.5197 -0.3578 -9.2272 C 0 0 0 0 0 0 -0.8050 -0.2890 -10.4164 O 0 0 0 0 0 0 -0.7466 0.6716 -8.4180 N 0 0 0 0 0 0 -0.0274 -1.5744 -7.2054 O 0 0 0 0 0 0 0.9145 -2.0967 -6.3971 C 0 0 0 0 0 0 1.9476 -2.6300 -6.7999 O 0 0 0 0 0 0 0.5833 -1.9370 -4.9540 C 0 0 0 0 0 0 -0.6710 -1.4405 -4.5174 C 0 0 0 0 0 0 -0.9416 -1.2825 -3.1422 C 0 0 0 0 0 0 0.0405 -1.6129 -2.1883 C 0 0 0 0 0 0 1.2840 -2.1127 -2.6175 C 0 0 0 0 0 0 1.5548 -2.2841 -3.9881 C 0 0 0 0 0 0 2.5567 -2.4709 -1.4073 S 0 0 0 0 0 0 3.5742 -3.3533 -1.9972 O 0 0 0 0 0 0 1.9194 -2.7883 -0.1201 O 0 0 0 0 0 0 3.3415 -0.9357 -1.1955 N 0 0 0 0 0 0 4.0352 -0.7213 0.0706 C 0 0 0 0 0 0 3.4622 0.3996 0.9226 C 0 0 0 0 0 0 2.1837 0.2585 1.5016 C 0 0 0 0 0 0 1.6387 1.2996 2.2776 C 0 0 0 0 0 0 2.3699 2.4867 2.4763 C 0 0 0 0 0 0 3.6464 2.6319 1.8991 C 0 0 0 0 0 0 4.1923 1.5903 1.1237 C 0 0 0 0 0 0 3.4783 -0.0301 -2.1843 C 0 0 0 0 0 0 2.8310 1.2212 -2.1166 C 0 0 0 0 0 0 2.9567 2.1483 -3.1687 C 0 0 0 0 0 0 3.7346 1.8354 -4.3105 C 0 0 0 0 0 0 4.3829 0.5863 -4.3685 C 0 0 0 0 0 0 4.2629 -0.3381 -3.3141 C 0 0 0 0 0 0 3.9033 2.6760 -5.3881 O 0 0 0 0 0 0 3.3269 3.9722 -5.3234 C 0 0 0 0 0 0 -0.1034 -3.7947 -8.7496 H 0 0 0 0 0 0 -1.6279 -2.9211 -8.9094 H 0 0 0 0 0 0 -0.4848 -2.9607 -10.2486 H 0 0 0 0 0 0 -0.5156 0.5816 -7.4416 H 0 0 0 0 0 0 -1.1557 1.5062 -8.8044 H 0 0 0 0 0 0 -1.4411 -1.1795 -5.2297 H 0 0 0 0 0 0 -1.9004 -0.9030 -2.8184 H 0 0 0 0 0 0 -0.1460 -1.4830 -1.1318 H 0 0 0 0 0 0 2.5230 -2.6614 -4.2879 H 0 0 0 0 0 0 5.0865 -0.5230 -0.1413 H 0 0 0 0 0 0 4.0329 -1.6381 0.6622 H 0 0 0 0 0 0 1.6202 -0.6516 1.3505 H 0 0 0 0 0 0 0.6605 1.1855 2.7219 H 0 0 0 0 0 0 1.9526 3.2847 3.0733 H 0 0 0 0 0 0 4.2074 3.5426 2.0516 H 0 0 0 0 0 0 5.1694 1.7124 0.6788 H 0 0 0 0 0 0 2.2237 1.4738 -1.2592 H 0 0 0 0 0 0 2.4409 3.0912 -3.0748 H 0 0 0 0 0 0 4.9801 0.3350 -5.2328 H 0 0 0 0 0 0 4.7683 -1.2915 -3.3819 H 0 0 0 0 0 0 3.5786 4.5232 -6.2295 H 0 0 0 0 0 0 2.2392 3.9218 -5.2601 H 0 0 0 0 0 0 3.7133 4.5390 -4.4752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03480984 > 2_S_7_4_1_3 > -35.447 > 8.77629e-05 > 1 > 2_S_7_4_1_3 $$$$ ZINC03480987 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.6256 -2.3451 -2.8015 C 0 0 0 0 0 0 -3.6184 -2.0667 -1.6777 C 0 0 2 0 0 0 -3.8405 -2.7478 -0.8529 H 0 0 0 0 0 0 -3.7641 -0.6212 -1.1611 C 0 0 0 0 0 0 -4.7433 -0.2856 -0.5076 O 0 0 0 0 0 0 -2.8201 0.2649 -1.4642 N 0 0 0 0 0 0 -2.3013 -2.3014 -2.1828 O 0 0 0 0 0 0 -1.2776 -2.5833 -1.3448 C 0 0 0 0 0 0 -1.3940 -2.6700 -0.1231 O 0 0 0 0 0 0 0.0226 -2.7124 -2.0566 C 0 0 0 0 0 0 0.1105 -2.8053 -3.4681 C 0 0 0 0 0 0 1.3676 -2.8903 -4.1035 C 0 0 0 0 0 0 2.5494 -2.8664 -3.3365 C 0 0 0 0 0 0 2.4636 -2.7730 -1.9346 C 0 0 0 0 0 0 1.2120 -2.7172 -1.2967 C 0 0 0 0 0 0 3.9528 -2.6257 -0.9509 S 0 0 0 0 0 0 5.0952 -3.1604 -1.7070 O 0 0 0 0 0 0 3.6757 -3.0683 0.4243 O 0 0 0 0 0 0 4.1879 -0.8998 -0.9003 N 0 0 0 0 0 0 4.0564 -0.2161 0.3852 C 0 0 0 0 0 0 2.6572 0.3090 0.6751 C 0 0 0 0 0 0 1.7156 -0.5127 1.3286 C 0 0 0 0 0 0 0.4049 -0.0511 1.5564 C 0 0 0 0 0 0 0.0343 1.2447 1.1499 C 0 0 0 0 0 0 0.9768 2.0791 0.5181 C 0 0 0 0 0 0 2.2853 1.6128 0.2826 C 0 0 0 0 0 0 4.3748 -0.1601 -2.0092 C 0 0 0 0 0 0 3.2938 0.4933 -2.6364 C 0 0 0 0 0 0 3.5017 1.2651 -3.7954 C 0 0 0 0 0 0 4.8009 1.3936 -4.3461 C 0 0 0 0 0 0 5.8744 0.7355 -3.7144 C 0 0 0 0 0 0 5.6668 -0.0356 -2.5552 C 0 0 0 0 0 0 5.0963 2.1255 -5.4745 O 0 0 0 0 0 0 4.0352 2.8006 -6.1338 C 0 0 0 0 0 0 -4.4552 -1.6930 -3.6585 H 0 0 0 0 0 0 -4.5530 -3.3772 -3.1437 H 0 0 0 0 0 0 -5.6481 -2.1823 -2.4578 H 0 0 0 0 0 0 -2.0242 -0.0227 -2.0095 H 0 0 0 0 0 0 -2.9229 1.2050 -1.1196 H 0 0 0 0 0 0 -0.7830 -2.8150 -4.0769 H 0 0 0 0 0 0 1.4271 -2.9607 -5.1804 H 0 0 0 0 0 0 3.5203 -2.9012 -3.8104 H 0 0 0 0 0 0 1.1752 -2.6487 -0.2198 H 0 0 0 0 0 0 4.7565 0.6201 0.4126 H 0 0 0 0 0 0 4.3764 -0.8675 1.1991 H 0 0 0 0 0 0 1.9932 -1.5070 1.6498 H 0 0 0 0 0 0 -0.3155 -0.6933 2.0442 H 0 0 0 0 0 0 -0.9701 1.5985 1.3333 H 0 0 0 0 0 0 0.6969 3.0776 0.2148 H 0 0 0 0 0 0 3.0011 2.2542 -0.2117 H 0 0 0 0 0 0 2.2960 0.3979 -2.2332 H 0 0 0 0 0 0 2.6470 1.7466 -4.2438 H 0 0 0 0 0 0 6.8689 0.8210 -4.1270 H 0 0 0 0 0 0 6.5016 -0.5415 -2.0912 H 0 0 0 0 0 0 3.2792 2.1008 -6.4922 H 0 0 0 0 0 0 3.5662 3.5387 -5.4818 H 0 0 0 0 0 0 4.4301 3.3308 -7.0004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03480987 > 2_R_7_4_1_3 > -35.9078 > 6.1131e-05 > 1 > 2_R_7_4_1_3 $$$$ ZINC03481005 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.8391 -6.0520 -2.1533 C 0 0 0 0 0 0 4.0770 -4.9566 -3.0251 O 0 0 0 0 0 0 4.0771 -3.6881 -2.4888 C 0 0 0 0 0 0 4.2689 -2.6180 -3.3836 C 0 0 0 0 0 0 4.2868 -1.2879 -2.9246 C 0 0 0 0 0 0 4.1185 -1.0032 -1.5534 C 0 0 0 0 0 0 3.9182 -2.0722 -0.6528 C 0 0 0 0 0 0 3.8988 -3.4027 -1.1130 C 0 0 0 0 0 0 4.1566 0.2758 -1.1176 N 0 0 0 0 0 0 3.1323 0.7929 -0.2097 C 0 0 0 0 0 0 1.7142 0.2924 -0.4514 C 0 0 0 0 0 0 0.9693 -0.2781 0.6026 C 0 0 0 0 0 0 -0.3415 -0.7402 0.3733 C 0 0 0 0 0 0 -0.9136 -0.6312 -0.9090 C 0 0 0 0 0 0 -0.1754 -0.0579 -1.9624 C 0 0 0 0 0 0 1.1346 0.4051 -1.7331 C 0 0 0 0 0 0 5.4631 1.3707 -1.4652 S 0 0 0 0 0 0 5.1539 1.9567 -2.7780 O 0 0 0 0 0 0 5.6165 2.2104 -0.2673 O 0 0 0 0 0 0 6.8928 0.2976 -1.5981 C 0 0 0 0 0 0 7.5260 0.1146 -2.8418 C 0 0 0 0 0 0 8.6268 -0.7586 -2.9375 C 0 0 0 0 0 0 9.0849 -1.4452 -1.7937 C 0 0 0 0 0 0 8.4495 -1.2634 -0.5395 C 0 0 0 0 0 0 7.3496 -0.3799 -0.4526 C 0 0 0 0 0 0 8.8918 -1.9838 0.6865 C 0 0 0 0 0 0 8.2839 -1.9379 1.7558 O 0 0 0 0 0 0 10.0240 -2.6809 0.5045 O 0 0 0 0 0 0 10.5518 -3.4476 1.5832 C 0 0 0 0 0 0 11.8708 -4.0942 1.1551 C 0 0 0 0 0 0 12.3468 -5.0297 1.7847 O 0 0 0 0 0 0 12.4917 -3.6078 0.0848 N 0 0 0 0 0 0 4.6141 -6.1291 -1.3896 H 0 0 0 0 0 0 2.8630 -5.9742 -1.6724 H 0 0 0 0 0 0 3.8500 -6.9780 -2.7280 H 0 0 0 0 0 0 4.3987 -2.8215 -4.4362 H 0 0 0 0 0 0 4.4242 -0.4854 -3.6350 H 0 0 0 0 0 0 3.7838 -1.8801 0.4011 H 0 0 0 0 0 0 3.7450 -4.1862 -0.3877 H 0 0 0 0 0 0 3.0958 1.8801 -0.2968 H 0 0 0 0 0 0 3.4413 0.5865 0.8154 H 0 0 0 0 0 0 1.3990 -0.3663 1.5898 H 0 0 0 0 0 0 -0.9093 -1.1783 1.1813 H 0 0 0 0 0 0 -1.9187 -0.9862 -1.0851 H 0 0 0 0 0 0 -0.6123 0.0265 -2.9468 H 0 0 0 0 0 0 1.7019 0.8418 -2.5434 H 0 0 0 0 0 0 7.1591 0.6383 -3.7129 H 0 0 0 0 0 0 9.1135 -0.9078 -3.8909 H 0 0 0 0 0 0 9.9213 -2.1211 -1.8975 H 0 0 0 0 0 0 6.8359 -0.2206 0.4855 H 0 0 0 0 0 0 10.7378 -2.8181 2.4555 H 0 0 0 0 0 0 9.8482 -4.2287 1.8774 H 0 0 0 0 0 0 12.0708 -2.8418 -0.4163 H 0 0 0 0 0 0 13.3620 -4.0272 -0.1995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03481005 > -34.0289 > 0.00012966 > 1 $$$$ ZINC03493446 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.1887 -2.4266 -8.7755 C 0 0 0 0 0 0 -0.8053 -1.9588 -8.2995 C 0 0 1 0 0 0 -0.0517 -2.5086 -8.8688 H 0 0 0 0 0 0 -0.6064 -0.4568 -8.5786 C 0 0 0 0 0 0 -0.2888 -0.1104 -9.7147 O 0 0 0 0 0 0 -0.8379 0.3651 -7.5336 N 0 0 0 0 0 0 -0.7476 1.6998 -7.4910 C 0 0 0 0 0 0 -0.4205 2.4492 -8.3991 O 0 0 0 0 0 0 -1.0629 2.2037 -6.3046 N 0 0 0 0 0 0 -0.6791 -2.2432 -6.9024 O 0 0 0 0 0 0 0.5430 -2.3265 -6.3251 C 0 0 0 0 0 0 1.5983 -2.2483 -6.9508 O 0 0 0 0 0 0 0.4714 -2.4480 -4.8443 C 0 0 0 0 0 0 -0.7549 -2.6217 -4.1550 C 0 0 0 0 0 0 -0.7837 -2.6672 -2.7453 C 0 0 0 0 0 0 0.4098 -2.5261 -2.0101 C 0 0 0 0 0 0 1.6301 -2.3653 -2.6928 C 0 0 0 0 0 0 1.6667 -2.3470 -4.0990 C 0 0 0 0 0 0 3.1438 -2.1034 -1.7689 S 0 0 0 0 0 0 4.2911 -2.5880 -2.5502 O 0 0 0 0 0 0 2.9339 -2.5240 -0.3749 O 0 0 0 0 0 0 3.2930 -0.3699 -1.7457 N 0 0 0 0 0 0 3.9620 0.2249 -0.5928 C 0 0 0 0 0 0 3.0632 1.0842 0.2819 C 0 0 0 0 0 0 2.0375 0.4832 1.0413 C 0 0 0 0 0 0 1.1903 1.2753 1.8401 C 0 0 0 0 0 0 1.3645 2.6721 1.8812 C 0 0 0 0 0 0 2.3865 3.2763 1.1235 C 0 0 0 0 0 0 3.2348 2.4842 0.3254 C 0 0 0 0 0 0 2.9635 0.4176 -2.7898 C 0 0 0 0 0 0 1.8790 1.3183 -2.7057 C 0 0 0 0 0 0 1.5249 2.1109 -3.8147 C 0 0 0 0 0 0 2.2493 2.0054 -5.0177 C 0 0 0 0 0 0 3.3362 1.1154 -5.1054 C 0 0 0 0 0 0 3.6968 0.3310 -3.9928 C 0 0 0 0 0 0 -2.3226 -2.2263 -9.8397 H 0 0 0 0 0 0 -2.3114 -3.4991 -8.6247 H 0 0 0 0 0 0 -2.9896 -1.9175 -8.2387 H 0 0 0 0 0 0 -1.1115 -0.1185 -6.6987 H 0 0 0 0 0 0 -1.3253 1.6523 -5.5072 H 0 0 0 0 0 0 -1.0209 3.2104 -6.2446 H 0 0 0 0 0 0 -1.6860 -2.7183 -4.6958 H 0 0 0 0 0 0 -1.7227 -2.7973 -2.2258 H 0 0 0 0 0 0 0.3988 -2.5346 -0.9295 H 0 0 0 0 0 0 2.6183 -2.2115 -4.5945 H 0 0 0 0 0 0 4.8027 0.8201 -0.9514 H 0 0 0 0 0 0 4.4110 -0.5507 0.0292 H 0 0 0 0 0 0 1.9016 -0.5887 1.0126 H 0 0 0 0 0 0 0.4089 0.8099 2.4233 H 0 0 0 0 0 0 0.7160 3.2798 2.4957 H 0 0 0 0 0 0 2.5204 4.3480 1.1548 H 0 0 0 0 0 0 4.0120 2.9564 -0.2583 H 0 0 0 0 0 0 1.3091 1.3996 -1.7910 H 0 0 0 0 0 0 0.6974 2.8007 -3.7412 H 0 0 0 0 0 0 1.9759 2.6081 -5.8732 H 0 0 0 0 0 0 3.8949 1.0334 -6.0270 H 0 0 0 0 0 0 4.5319 -0.3515 -4.0715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 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 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03493446 > 2_S_10_4_1_3 > -54.4064 > 7.79425e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC03493448 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.5586 -3.3464 -3.1351 C 0 0 0 0 0 0 -3.6301 -2.5476 -2.2029 C 0 0 2 0 0 0 -4.0065 -2.6673 -1.1848 H 0 0 0 0 0 0 -3.5983 -1.0358 -2.5344 C 0 0 0 0 0 0 -4.1446 -0.6349 -3.5621 O 0 0 0 0 0 0 -2.9443 -0.2621 -1.6441 N 0 0 0 0 0 0 -2.6782 1.0473 -1.7111 C 0 0 0 0 0 0 -3.0191 1.8272 -2.5886 O 0 0 0 0 0 0 -1.9427 1.4780 -0.6951 N 0 0 0 0 0 0 -2.3167 -3.1038 -2.3257 O 0 0 0 0 0 0 -1.3894 -2.9234 -1.3629 C 0 0 0 0 0 0 -1.6404 -2.4133 -0.2676 O 0 0 0 0 0 0 -0.0175 -3.2718 -1.8052 C 0 0 0 0 0 0 0.2422 -4.0578 -2.9542 C 0 0 0 0 0 0 1.5694 -4.2760 -3.3841 C 0 0 0 0 0 0 2.6453 -3.6900 -2.6856 C 0 0 0 0 0 0 2.3820 -2.9141 -1.5415 C 0 0 0 0 0 0 1.0669 -2.7306 -1.0852 C 0 0 0 0 0 0 3.6905 -2.0385 -0.6942 S 0 0 0 0 0 0 4.9525 -2.1776 -1.4363 O 0 0 0 0 0 0 3.6079 -2.3418 0.7424 O 0 0 0 0 0 0 3.1964 -0.3764 -0.8888 N 0 0 0 0 0 0 3.3742 0.5200 0.2521 C 0 0 0 0 0 0 2.0879 0.9274 0.9600 C 0 0 0 0 0 0 1.3447 -0.0255 1.6885 C 0 0 0 0 0 0 0.1486 0.3458 2.3325 C 0 0 0 0 0 0 -0.3066 1.6763 2.2597 C 0 0 0 0 0 0 0.4326 2.6328 1.5369 C 0 0 0 0 0 0 1.6251 2.2590 0.8866 C 0 0 0 0 0 0 2.7070 0.1139 -2.0484 C 0 0 0 0 0 0 1.3777 0.5857 -2.1431 C 0 0 0 0 0 0 0.8764 1.0727 -3.3654 C 0 0 0 0 0 0 1.7018 1.0950 -4.5051 C 0 0 0 0 0 0 3.0276 0.6292 -4.4199 C 0 0 0 0 0 0 3.5270 0.1408 -3.1969 C 0 0 0 0 0 0 -4.2242 -3.2880 -4.1719 H 0 0 0 0 0 0 -4.5887 -4.3985 -2.8530 H 0 0 0 0 0 0 -5.5789 -2.9628 -3.0965 H 0 0 0 0 0 0 -2.5704 -0.7714 -0.8584 H 0 0 0 0 0 0 -1.5953 0.8956 0.0507 H 0 0 0 0 0 0 -1.7107 2.4596 -0.7117 H 0 0 0 0 0 0 -0.5720 -4.4841 -3.5242 H 0 0 0 0 0 0 1.7607 -4.8685 -4.2676 H 0 0 0 0 0 0 3.6629 -3.8129 -3.0280 H 0 0 0 0 0 0 0.9031 -2.1078 -0.2180 H 0 0 0 0 0 0 3.8952 1.4128 -0.0962 H 0 0 0 0 0 0 4.0478 0.0744 0.9851 H 0 0 0 0 0 0 1.6967 -1.0442 1.7654 H 0 0 0 0 0 0 -0.4093 -0.3891 2.8957 H 0 0 0 0 0 0 -1.2162 1.9659 2.7668 H 0 0 0 0 0 0 0.0888 3.6561 1.4857 H 0 0 0 0 0 0 2.1832 2.9988 0.3303 H 0 0 0 0 0 0 0.7235 0.5623 -1.2851 H 0 0 0 0 0 0 -0.1434 1.4267 -3.4302 H 0 0 0 0 0 0 1.3163 1.4682 -5.4435 H 0 0 0 0 0 0 3.6633 0.6447 -5.2932 H 0 0 0 0 0 0 4.5464 -0.2157 -3.1448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 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 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03493448 > 2_R_10_4_1_3 > -58.0413 > 8.53761e-05 > 1 > 2_R_10_4_1_3 $$$$ ZINC03506034 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -4.7901 2.6764 1.8924 C 0 0 0 0 0 0 -3.4371 2.3312 1.3057 C 0 0 0 0 0 0 -2.9171 3.0829 0.2341 C 0 0 0 0 0 0 -1.6616 2.7576 -0.3110 C 0 0 0 0 0 0 -0.9145 1.6799 0.2093 C 0 0 0 0 0 0 -1.4373 0.9188 1.2817 C 0 0 0 0 0 0 -2.6968 1.2500 1.8242 C 0 0 0 0 0 0 -0.6521 -0.2389 1.8750 C 0 0 0 0 0 0 0.2882 1.3772 -0.3068 N 0 0 0 0 0 0 1.5919 2.4550 -0.6133 S 0 0 0 0 0 0 2.7907 1.6053 -0.5931 O 0 0 0 0 0 0 1.2141 3.2328 -1.8026 O 0 0 0 0 0 0 1.5873 3.5044 0.8372 C 0 0 0 0 0 0 1.1372 4.8352 0.7478 C 0 0 0 0 0 0 1.0958 5.6335 1.9081 C 0 0 0 0 0 0 1.5019 5.0978 3.1483 C 0 0 0 0 0 0 1.9646 3.7619 3.2361 C 0 0 0 0 0 0 1.9984 2.9666 2.0702 C 0 0 0 0 0 0 2.3640 3.1582 4.5495 C 0 0 0 0 0 0 2.1960 1.9603 4.7801 O 0 0 0 0 0 0 2.9672 3.9798 5.4154 N 0 0 0 0 0 0 3.4041 3.5099 6.6493 N 0 0 0 0 0 0 3.8269 4.3411 7.6744 C 0 0 0 0 0 0 3.8705 5.6838 7.5792 C 0 0 0 0 0 0 4.1785 3.6386 8.9231 C 0 0 0 0 0 0 4.9166 2.4349 8.8874 C 0 0 0 0 0 0 5.2641 1.7653 10.0769 C 0 0 0 0 0 0 4.8807 2.2923 11.3343 C 0 0 0 0 0 0 4.1511 3.4962 11.3683 C 0 0 0 0 0 0 3.8058 4.1652 10.1785 C 0 0 0 0 0 0 5.1753 1.7061 12.5454 O 0 0 0 0 0 0 5.9133 0.4835 12.5380 C 0 0 0 0 0 0 6.1238 0.0103 13.9780 C 0 0 0 0 0 0 6.7342 -1.0226 14.2239 O 0 0 0 0 0 0 5.6198 0.7615 14.9500 N 0 0 0 0 0 0 -5.5703 2.0882 1.4088 H 0 0 0 0 0 0 -4.8144 2.4670 2.9622 H 0 0 0 0 0 0 -5.0196 3.7331 1.7519 H 0 0 0 0 0 0 -3.4781 3.9083 -0.1792 H 0 0 0 0 0 0 -1.2810 3.3368 -1.1402 H 0 0 0 0 0 0 -3.0984 0.6736 2.6452 H 0 0 0 0 0 0 0.3093 0.1088 2.2552 H 0 0 0 0 0 0 -1.1890 -0.7011 2.7036 H 0 0 0 0 0 0 -0.4746 -1.0066 1.1216 H 0 0 0 0 0 0 0.6261 0.4582 -0.0786 H 0 0 0 0 0 0 0.8150 5.2279 -0.2061 H 0 0 0 0 0 0 0.7385 6.6517 1.8471 H 0 0 0 0 0 0 1.4354 5.7170 4.0317 H 0 0 0 0 0 0 2.3274 1.9378 2.1145 H 0 0 0 0 0 0 3.1680 4.9447 5.2071 H 0 0 0 0 0 0 3.2451 2.5202 6.8160 H 0 0 0 0 0 0 4.1962 6.2880 8.4138 H 0 0 0 0 0 0 3.5922 6.2135 6.6820 H 0 0 0 0 0 0 5.2353 2.0215 7.9415 H 0 0 0 0 0 0 5.8301 0.8502 9.9938 H 0 0 0 0 0 0 3.8513 3.9121 12.3187 H 0 0 0 0 0 0 3.2392 5.0827 10.2361 H 0 0 0 0 0 0 5.3738 -0.2922 11.9925 H 0 0 0 0 0 0 6.8898 0.6228 12.0716 H 0 0 0 0 0 0 5.1271 1.6010 14.6831 H 0 0 0 0 0 0 5.7411 0.4776 15.9074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03506034 > -43.4674 > 6.84738e-05 > 1 $$$$ ZINC03513868 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.1121 3.8669 2.6618 C 0 0 0 0 0 0 0.7425 3.2754 1.3169 C 0 0 0 0 0 0 1.7270 3.0711 0.3306 C 0 0 0 0 0 0 1.3750 2.5236 -0.9182 C 0 0 0 0 0 0 0.0352 2.1767 -1.2021 C 0 0 0 0 0 0 -0.9559 2.3815 -0.2053 C 0 0 0 0 0 0 -0.5951 2.9288 1.0435 C 0 0 0 0 0 0 -2.7068 2.0189 -0.4771 S 0 0 0 0 0 0 -2.8598 0.7773 -1.2482 O 0 0 0 0 0 0 -3.4636 2.2407 0.7651 O 0 0 0 0 0 0 -3.2078 3.2692 -1.5545 N 0 0 0 0 0 0 -2.8863 4.5712 -1.4948 C 0 0 0 0 0 0 -2.8769 5.2526 -0.2615 C 0 0 0 0 0 0 -2.4719 6.5968 -0.1960 C 0 0 0 0 0 0 -2.0639 7.2862 -1.3644 C 0 0 0 0 0 0 -2.1217 6.6116 -2.6048 C 0 0 0 0 0 0 -2.5344 5.2648 -2.6709 C 0 0 0 0 0 0 -1.5414 8.6822 -1.3020 C 0 0 0 0 0 0 -1.2392 9.3583 -2.2836 O 0 0 0 0 0 0 -1.3828 9.0897 -0.0385 O 0 0 0 0 0 0 -0.6903 10.2949 0.2815 C 0 0 0 0 0 0 -0.1521 10.1873 1.7134 C 0 0 0 0 0 0 0.4833 11.1271 2.1845 O 0 0 0 0 0 0 -0.4355 9.0291 2.3379 N 0 0 0 0 0 0 -0.1016 8.6053 3.5607 C 0 0 0 0 0 0 0.5748 9.2098 4.3867 O 0 0 0 0 0 0 -0.6069 7.3908 3.7944 N 0 0 0 0 0 0 -0.4550 6.6525 5.0353 C 0 0 0 0 0 0 -1.2325 5.3739 4.9915 C 0 0 0 0 0 0 -1.3556 4.3248 5.8588 C 0 0 0 0 0 0 -2.2551 3.4030 5.2541 C 0 0 0 0 0 0 -2.6210 3.9563 4.0606 C 0 0 0 0 0 0 -1.9985 5.1538 3.8787 O 0 0 0 0 0 0 -0.2934 1.5966 -2.5673 C 0 0 0 0 0 0 0.8985 4.9357 2.6762 H 0 0 0 0 0 0 0.5403 3.3936 3.4610 H 0 0 0 0 0 0 2.1712 3.7253 2.8787 H 0 0 0 0 0 0 2.7578 3.3317 0.5266 H 0 0 0 0 0 0 2.1458 2.3727 -1.6604 H 0 0 0 0 0 0 -1.3562 3.0851 1.7915 H 0 0 0 0 0 0 -3.4382 2.9056 -2.4639 H 0 0 0 0 0 0 -3.1731 4.7491 0.6477 H 0 0 0 0 0 0 -2.4734 7.0767 0.7704 H 0 0 0 0 0 0 -1.8238 7.1203 -3.5114 H 0 0 0 0 0 0 -2.5454 4.7655 -3.6290 H 0 0 0 0 0 0 0.1547 10.4701 -0.3878 H 0 0 0 0 0 0 -1.3618 11.1505 0.2017 H 0 0 0 0 0 0 -0.9800 8.4068 1.7684 H 0 0 0 0 0 0 -1.1735 6.9199 3.1078 H 0 0 0 0 0 0 0.6020 6.4422 5.2058 H 0 0 0 0 0 0 -0.7970 7.2658 5.8708 H 0 0 0 0 0 0 -0.8612 4.2336 6.8154 H 0 0 0 0 0 0 -2.5976 2.4551 5.6442 H 0 0 0 0 0 0 -3.2773 3.6412 3.2595 H 0 0 0 0 0 0 -0.5674 0.5449 -2.4769 H 0 0 0 0 0 0 -1.1194 2.1322 -3.0336 H 0 0 0 0 0 0 0.5604 1.6593 -3.2422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03513868 > -53.8736 > 8.87599e-05 > 1 $$$$ ZINC03517672 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.1136 -0.6624 5.0424 C 0 0 0 0 0 0 -2.5672 0.6207 4.8488 C 0 0 0 0 0 0 -2.8930 1.3588 3.6949 C 0 0 0 0 0 0 -3.7646 0.8156 2.7274 C 0 0 0 0 0 0 -4.3134 -0.4691 2.9268 C 0 0 0 0 0 0 -3.9873 -1.2066 4.0815 C 0 0 0 0 0 0 -4.1021 1.6058 1.4737 C 0 0 0 0 0 0 -3.5628 0.9778 0.1626 C 0 0 1 0 0 0 -4.0155 -0.0117 0.0774 H 0 0 0 0 0 0 -4.0190 1.7741 -1.0684 C 0 0 0 0 0 0 -3.2289 2.4789 -1.6921 O 0 0 0 0 0 0 -5.3006 1.6491 -1.4287 N 0 0 0 0 0 0 -5.8816 2.3330 -2.5774 C 0 0 0 0 0 0 -7.3685 1.9849 -2.7335 C 0 0 0 0 0 0 -7.9950 2.6845 -3.9245 C 0 0 0 0 0 0 -8.5830 3.9590 -3.7676 C 0 0 0 0 0 0 -9.1603 4.6113 -4.8755 C 0 0 0 0 0 0 -9.1435 3.9889 -6.1379 C 0 0 0 0 0 0 -8.5616 2.7173 -6.3029 C 0 0 0 0 0 0 -7.9847 2.0658 -5.1941 C 0 0 0 0 0 0 -9.9006 4.8187 -7.5324 S 0 0 0 0 0 0 -9.2501 6.1176 -7.7438 O 0 0 0 0 0 0 -10.0575 3.8531 -8.6278 O 0 0 0 0 0 0 -11.4703 5.1465 -6.9700 N 0 0 0 0 0 0 -2.0930 0.8209 0.1412 N 0 0 0 0 0 0 -1.1706 1.7279 0.5652 C 0 0 0 0 0 0 -1.3453 2.8168 1.1128 O 0 0 0 0 0 0 0.1607 1.1573 0.2441 C 0 0 0 0 0 0 1.4487 1.6640 0.4835 C 0 0 0 0 0 0 2.5397 0.8723 0.0488 C 0 0 0 0 0 0 2.3223 -0.3737 -0.5989 C 0 0 0 0 0 0 1.0093 -0.8541 -0.8255 C 0 0 0 0 0 0 -0.0483 -0.0438 -0.3805 C 0 0 0 0 0 0 -1.5143 -0.2467 -0.4611 C 0 0 0 0 0 0 -2.0664 -1.2168 -0.9828 O 0 0 0 0 0 0 -2.8631 -1.2283 5.9281 H 0 0 0 0 0 0 -1.8971 1.0401 5.5853 H 0 0 0 0 0 0 -2.4650 2.3420 3.5540 H 0 0 0 0 0 0 -4.9833 -0.8984 2.1963 H 0 0 0 0 0 0 -4.4069 -2.1910 4.2307 H 0 0 0 0 0 0 -3.7799 2.6420 1.5828 H 0 0 0 0 0 0 -5.1901 1.6652 1.4238 H 0 0 0 0 0 0 -5.8935 1.0394 -0.8880 H 0 0 0 0 0 0 -5.7578 3.4111 -2.4564 H 0 0 0 0 0 0 -5.3332 2.0530 -3.4792 H 0 0 0 0 0 0 -7.4931 0.9074 -2.8518 H 0 0 0 0 0 0 -7.9175 2.2620 -1.8324 H 0 0 0 0 0 0 -8.5914 4.4434 -2.8014 H 0 0 0 0 0 0 -9.6131 5.5870 -4.7723 H 0 0 0 0 0 0 -8.5580 2.2517 -7.2781 H 0 0 0 0 0 0 -7.5327 1.0927 -5.3252 H 0 0 0 0 0 0 -11.8883 5.8342 -7.5927 H 0 0 0 0 0 0 -12.0043 4.2808 -6.9829 H 0 0 0 0 0 0 1.5920 2.6160 0.9755 H 0 0 0 0 0 0 3.5497 1.2215 0.2100 H 0 0 0 0 0 0 3.1691 -0.9612 -0.9242 H 0 0 0 0 0 0 0.8224 -1.7980 -1.3182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC03517672 > 8_S_25_10_7_9 > -25.6269 > 4.97078e-05 > 1 > 8_S_25_10_7_9 $$$$ ZINC03517673 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.2896 -2.8177 0.0482 C 0 0 0 0 0 0 0.3177 -2.1142 1.1060 C 0 0 0 0 0 0 0.3781 -0.7075 1.0745 C 0 0 0 0 0 0 -0.1671 0.0015 -0.0172 C 0 0 0 0 0 0 -0.7785 -0.7073 -1.0729 C 0 0 0 0 0 0 -0.8381 -2.1136 -1.0408 C 0 0 0 0 0 0 -0.0877 1.5187 -0.0607 C 0 0 0 0 0 0 1.3535 2.0759 -0.1903 C 0 0 2 0 0 0 1.9059 1.7278 0.6843 H 0 0 0 0 0 0 1.3676 3.6102 -0.1333 C 0 0 0 0 0 0 1.5741 4.2770 -1.1446 O 0 0 0 0 0 0 1.1610 4.1730 1.0618 N 0 0 0 0 0 0 1.1531 5.6143 1.2795 C 0 0 0 0 0 0 0.8963 5.9487 2.7556 C 0 0 0 0 0 0 0.8846 7.4444 3.0068 C 0 0 0 0 0 0 2.0837 8.1164 3.3310 C 0 0 0 0 0 0 2.0740 9.5071 3.5593 C 0 0 0 0 0 0 0.8658 10.2221 3.4577 C 0 0 0 0 0 0 -0.3348 9.5598 3.1374 C 0 0 0 0 0 0 -0.3239 8.1689 2.9095 C 0 0 0 0 0 0 0.8632 11.9849 3.7726 S 0 0 0 0 0 0 1.7706 12.6535 2.8321 O 0 0 0 0 0 0 -0.5252 12.4311 3.9460 O 0 0 0 0 0 0 1.5848 12.0957 5.3071 N 0 0 0 0 0 0 2.0613 1.6131 -1.4027 N 0 0 0 0 0 0 1.5483 1.5206 -2.6602 C 0 0 0 0 0 0 0.3971 1.7232 -3.0474 O 0 0 0 0 0 0 2.6673 1.1088 -3.5432 C 0 0 0 0 0 0 2.6876 0.8476 -4.9232 C 0 0 0 0 0 0 3.9315 0.4707 -5.4857 C 0 0 0 0 0 0 5.0950 0.3678 -4.6763 C 0 0 0 0 0 0 5.0388 0.6397 -3.2875 C 0 0 0 0 0 0 3.7891 1.0097 -2.7634 C 0 0 0 0 0 0 3.3923 1.3572 -1.3783 C 0 0 0 0 0 0 4.1558 1.3938 -0.4120 O 0 0 0 0 0 0 -0.3357 -3.8970 0.0721 H 0 0 0 0 0 0 0.7379 -2.6548 1.9417 H 0 0 0 0 0 0 0.8482 -0.1795 1.8912 H 0 0 0 0 0 0 -1.1996 -0.1762 -1.9157 H 0 0 0 0 0 0 -1.3051 -2.6518 -1.8531 H 0 0 0 0 0 0 -0.7388 1.9081 -0.8442 H 0 0 0 0 0 0 -0.5328 1.8828 0.8661 H 0 0 0 0 0 0 1.0176 3.5709 1.8571 H 0 0 0 0 0 0 2.1099 6.0326 0.9602 H 0 0 0 0 0 0 0.3854 6.0702 0.6509 H 0 0 0 0 0 0 -0.0582 5.5292 3.0769 H 0 0 0 0 0 0 1.6617 5.4914 3.3844 H 0 0 0 0 0 0 3.0147 7.5720 3.4028 H 0 0 0 0 0 0 2.9832 10.0360 3.8071 H 0 0 0 0 0 0 -1.2545 10.1223 3.0649 H 0 0 0 0 0 0 -1.2460 7.6644 2.6571 H 0 0 0 0 0 0 0.9050 11.8025 6.0046 H 0 0 0 0 0 0 1.8552 13.0653 5.4563 H 0 0 0 0 0 0 1.7913 0.9346 -5.5216 H 0 0 0 0 0 0 3.9967 0.2608 -6.5439 H 0 0 0 0 0 0 6.0346 0.0802 -5.1262 H 0 0 0 0 0 0 5.9125 0.5693 -2.6547 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC03517673 > 8_R_25_10_7_9 > -25.6279 > 9.42881e-05 > 1 > 8_R_25_10_7_9 $$$$ ZINC03519423 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.2091 -4.0722 -6.4314 C 0 0 0 0 0 0 3.2101 -3.9162 -5.4525 C 0 0 0 0 0 0 2.9854 -4.3655 -4.1367 C 0 0 0 0 0 0 1.7565 -4.9712 -3.7991 C 0 0 0 0 0 0 0.7545 -5.1271 -4.7802 C 0 0 0 0 0 0 0.9819 -4.6769 -6.0953 C 0 0 0 0 0 0 1.5341 -5.4336 -2.4855 N 0 0 0 0 0 0 1.4904 -6.7086 -2.0713 C 0 0 0 0 0 0 1.2354 -6.7901 -0.7624 N 0 0 0 0 0 0 1.1294 -5.4777 -0.3137 N 0 0 0 0 0 0 1.3144 -4.6977 -1.3854 C 0 0 0 0 0 0 1.2664 -2.9339 -1.3901 S 0 0 0 0 0 0 1.0083 -2.6519 0.3961 C 0 0 0 0 0 0 0.9202 -1.1807 0.8015 C 0 0 0 0 0 0 0.7943 -0.8763 1.9842 O 0 0 0 0 0 0 0.9802 -0.2630 -0.1720 N 0 0 0 0 0 0 0.9316 1.1800 0.0320 C 0 0 0 0 0 0 -0.5001 1.6711 0.3052 C 0 0 0 0 0 0 -0.5586 3.1759 0.4861 C 0 0 0 0 0 0 -0.2500 3.7448 1.7410 C 0 0 0 0 0 0 -0.2959 5.1427 1.9132 C 0 0 0 0 0 0 -0.6474 5.9671 0.8276 C 0 0 0 0 0 0 -0.9618 5.4077 -0.4258 C 0 0 0 0 0 0 -0.9145 4.0094 -0.5970 C 0 0 0 0 0 0 -0.7265 7.7408 1.0608 S 0 0 0 0 0 0 0.6062 8.2500 1.4067 O 0 0 0 0 0 0 -1.5066 8.3255 -0.0378 O 0 0 0 0 0 0 -1.6869 7.9003 2.4540 N 0 0 0 0 0 0 1.6655 -7.8858 -2.9768 C 0 0 0 0 0 0 2.6021 -9.0139 -2.6072 C 0 0 0 0 0 0 2.9489 -8.0953 -3.7509 C 0 0 0 0 0 0 2.3824 -3.7263 -7.4408 H 0 0 0 0 0 0 4.1508 -3.4515 -5.7109 H 0 0 0 0 0 0 3.7567 -4.2443 -3.3894 H 0 0 0 0 0 0 -0.1895 -5.5883 -4.5272 H 0 0 0 0 0 0 0.2142 -4.7943 -6.8466 H 0 0 0 0 0 0 1.8246 -3.1118 0.9542 H 0 0 0 0 0 0 0.0887 -3.1469 0.7100 H 0 0 0 0 0 0 1.0942 -0.6161 -1.1124 H 0 0 0 0 0 0 1.5901 1.4560 0.8582 H 0 0 0 0 0 0 1.3293 1.6681 -0.8582 H 0 0 0 0 0 0 -1.1619 1.3782 -0.5107 H 0 0 0 0 0 0 -0.8969 1.1970 1.2046 H 0 0 0 0 0 0 0.0244 3.1111 2.5733 H 0 0 0 0 0 0 -0.0612 5.5917 2.8676 H 0 0 0 0 0 0 -1.2348 6.0543 -1.2474 H 0 0 0 0 0 0 -1.1521 3.5826 -1.5610 H 0 0 0 0 0 0 -2.6544 7.7116 2.2029 H 0 0 0 0 0 0 -1.5845 8.8518 2.7992 H 0 0 0 0 0 0 0.7245 -8.1430 -3.4587 H 0 0 0 0 0 0 3.1703 -8.9103 -1.6843 H 0 0 0 0 0 0 2.2842 -10.0263 -2.8474 H 0 0 0 0 0 0 2.8645 -8.4893 -4.7614 H 0 0 0 0 0 0 3.7568 -7.3832 -3.5937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 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 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03519423 > -18.2999 > 0.000117456 > 1 $$$$ ZINC03524553 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 12.5325 -13.4484 1.1977 C 0 0 0 0 0 0 12.7878 -12.0259 1.7335 C 0 0 0 0 0 0 14.2389 -11.6414 1.3718 C 0 0 0 0 0 0 12.6740 -12.0296 3.2708 C 0 0 0 0 0 0 11.7454 -11.0591 1.1422 C 0 0 0 0 0 0 10.3705 -11.2790 1.3932 C 0 0 0 0 0 0 9.3888 -10.4175 0.8672 C 0 0 0 0 0 0 9.7627 -9.3104 0.0776 C 0 0 0 0 0 0 11.1286 -9.0870 -0.1864 C 0 0 0 0 0 0 12.1098 -9.9491 0.3407 C 0 0 0 0 0 0 8.7595 -8.3980 -0.4677 C 0 0 0 0 0 0 8.7723 -7.9604 -1.7341 N 0 0 0 0 0 0 7.6759 -7.1169 -1.8788 N 0 0 0 0 0 0 7.0742 -7.0889 -0.6875 C 0 0 0 0 0 0 7.7197 -7.8615 0.1975 N 0 0 0 0 0 0 7.3865 -8.0412 1.5630 N 0 0 0 0 0 0 5.6335 -6.1555 -0.2856 S 0 0 0 0 0 0 4.9675 -5.9348 -1.9644 C 0 0 0 0 0 0 3.6101 -5.2435 -1.9785 C 0 0 0 0 0 0 2.6776 -5.7896 -2.5631 O 0 0 0 0 0 0 3.5644 -4.0642 -1.3313 N 0 0 0 0 0 0 2.5177 -3.2377 -1.1726 C 0 0 0 0 0 0 1.3902 -3.4212 -1.6230 O 0 0 0 0 0 0 2.8667 -2.1513 -0.4578 N 0 0 0 0 0 0 2.0515 -1.0637 -0.0347 C 0 0 0 0 0 0 0.6442 -1.1420 0.1030 C 0 0 0 0 0 0 -0.0891 -0.0291 0.5567 C 0 0 0 0 0 0 0.5672 1.1695 0.8895 C 0 0 0 0 0 0 1.9753 1.2603 0.7454 C 0 0 0 0 0 0 2.7057 0.1411 0.3022 C 0 0 0 0 0 0 2.6515 2.4227 1.0405 O 0 0 0 0 0 0 1.8227 3.5768 1.1280 C 0 0 0 0 0 0 0.5844 3.2554 1.9793 C 0 0 0 0 0 0 -0.1767 2.2337 1.3451 O 0 0 0 0 0 0 12.5878 -13.4729 0.1086 H 0 0 0 0 0 0 13.2692 -14.1564 1.5786 H 0 0 0 0 0 0 11.5507 -13.8264 1.4819 H 0 0 0 0 0 0 14.4989 -10.6502 1.7454 H 0 0 0 0 0 0 14.9539 -12.3411 1.8060 H 0 0 0 0 0 0 14.4021 -11.6515 0.2934 H 0 0 0 0 0 0 11.6967 -12.3706 3.6115 H 0 0 0 0 0 0 13.4163 -12.6878 3.7236 H 0 0 0 0 0 0 12.8311 -11.0302 3.6783 H 0 0 0 0 0 0 10.0559 -12.1216 1.9910 H 0 0 0 0 0 0 8.3463 -10.6212 1.0617 H 0 0 0 0 0 0 11.4257 -8.2478 -0.7998 H 0 0 0 0 0 0 13.1410 -9.7333 0.1080 H 0 0 0 0 0 0 6.5953 -8.6684 1.5998 H 0 0 0 0 0 0 8.1701 -8.5038 2.0035 H 0 0 0 0 0 0 4.8720 -6.9128 -2.4387 H 0 0 0 0 0 0 5.6671 -5.3568 -2.5689 H 0 0 0 0 0 0 4.4311 -3.7987 -0.9031 H 0 0 0 0 0 0 3.8389 -2.0556 -0.2234 H 0 0 0 0 0 0 0.1024 -2.0485 -0.1230 H 0 0 0 0 0 0 -1.1616 -0.0993 0.6603 H 0 0 0 0 0 0 3.7776 0.2290 0.2093 H 0 0 0 0 0 0 2.3938 4.3886 1.5785 H 0 0 0 0 0 0 1.5321 3.9015 0.1278 H 0 0 0 0 0 0 0.8746 2.9338 2.9806 H 0 0 0 0 0 0 -0.0399 4.1417 2.0924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03524553 > 8.88379 > 6.44897e-05 > 1 $$$$ ZINC03533360 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.7711 -0.0611 -14.9594 C 0 0 0 0 0 0 -0.1382 0.7492 -14.0246 C 0 0 1 0 0 0 -0.0886 1.7936 -14.3375 H 0 0 0 0 0 0 -1.6204 0.3146 -14.1589 C 0 0 0 0 0 0 -2.5762 1.1416 -13.2744 C 0 0 0 0 0 0 -1.9804 1.3857 -11.9305 C 0 0 0 0 0 0 -0.6699 1.1946 -11.5947 C 0 0 0 0 0 0 -0.5370 1.5649 -10.2128 C 0 0 0 0 0 0 0.5305 1.5935 -9.2873 C 0 0 0 0 0 0 0.3481 2.0215 -7.9508 C 0 0 0 0 0 0 -0.9386 2.4385 -7.5294 C 0 0 0 0 0 0 -2.0228 2.4218 -8.4285 C 0 0 0 0 0 0 -1.8176 1.9894 -9.7495 C 0 0 0 0 0 0 -2.6679 1.8684 -10.8316 N 0 0 0 0 0 0 -3.6502 2.0943 -10.8428 H 0 0 0 0 0 0 1.5223 2.0233 -7.0308 C 0 0 0 0 0 0 2.6684 1.7527 -7.3897 O 0 0 0 0 0 0 1.1947 2.3347 -5.7681 O 0 0 0 0 0 0 2.2133 2.3945 -4.7742 C 0 0 0 0 0 0 1.5816 2.6342 -3.4011 C 0 0 0 0 0 0 2.2710 3.0283 -2.4639 O 0 0 0 0 0 0 0.2713 2.3839 -3.2719 N 0 0 0 0 0 0 -0.5013 2.5701 -2.0491 C 0 0 0 0 0 0 -0.2647 1.4315 -1.0425 C 0 0 0 0 0 0 -1.0924 1.6072 0.2162 C 0 0 0 0 0 0 -0.6307 2.4533 1.2480 C 0 0 0 0 0 0 -1.3992 2.6264 2.4165 C 0 0 0 0 0 0 -2.6293 1.9545 2.5471 C 0 0 0 0 0 0 -3.0945 1.1044 1.5254 C 0 0 0 0 0 0 -2.3253 0.9329 0.3568 C 0 0 0 0 0 0 -3.5890 2.1630 4.0445 S 0 0 0 0 0 0 -3.9855 3.5699 4.1806 O 0 0 0 0 0 0 -4.5768 1.0791 4.1249 O 0 0 0 0 0 0 -2.4538 1.8547 5.2711 N 0 0 0 0 0 0 0.3605 0.6868 -12.5579 C 0 0 0 0 0 0 0.4573 0.0388 -15.9989 H 0 0 0 0 0 0 1.8044 0.2813 -14.8948 H 0 0 0 0 0 0 0.7563 -1.1221 -14.7079 H 0 0 0 0 0 0 -1.6947 -0.7321 -13.8604 H 0 0 0 0 0 0 -1.9485 0.3588 -15.1978 H 0 0 0 0 0 0 -3.5375 0.6349 -13.1844 H 0 0 0 0 0 0 -2.7700 2.1015 -13.7543 H 0 0 0 0 0 0 1.5085 1.2773 -9.6203 H 0 0 0 0 0 0 -1.1057 2.7822 -6.5188 H 0 0 0 0 0 0 -3.0016 2.7429 -8.1063 H 0 0 0 0 0 0 2.9128 3.2025 -4.9958 H 0 0 0 0 0 0 2.7790 1.4617 -4.7364 H 0 0 0 0 0 0 -0.2085 2.0782 -4.1061 H 0 0 0 0 0 0 -1.5583 2.6202 -2.3122 H 0 0 0 0 0 0 -0.2482 3.5318 -1.5977 H 0 0 0 0 0 0 -0.4995 0.4688 -1.4983 H 0 0 0 0 0 0 0.7892 1.3872 -0.7621 H 0 0 0 0 0 0 0.3121 2.9731 1.1455 H 0 0 0 0 0 0 -1.0590 3.2717 3.2136 H 0 0 0 0 0 0 -4.0385 0.5919 1.6438 H 0 0 0 0 0 0 -2.6868 0.2831 -0.4274 H 0 0 0 0 0 0 -2.2844 0.8524 5.3103 H 0 0 0 0 0 0 -2.8430 2.1874 6.1503 H 0 0 0 0 0 0 0.6036 -0.3442 -12.2984 H 0 0 0 0 0 0 1.2880 1.2513 -12.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03533360 > 2_S_35_4_1_3 > -32.963 > 9.25322e-05 > 1 > 2_S_35_4_1_3 $$$$ ZINC03533361 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.3804 -2.5417 -11.2373 C 0 0 0 0 0 0 -1.7427 -1.0521 -11.1546 C 0 0 2 0 0 0 -2.7268 -0.9758 -10.6888 H 0 0 0 0 0 0 -1.8684 -0.4204 -12.5649 C 0 0 0 0 0 0 -2.2844 1.0647 -12.5283 C 0 0 0 0 0 0 -1.5742 1.7895 -11.4370 C 0 0 0 0 0 0 -0.8888 1.2063 -10.4090 C 0 0 0 0 0 0 -0.3797 2.2728 -9.5916 C 0 0 0 0 0 0 0.3950 2.3405 -8.4116 C 0 0 0 0 0 0 0.7476 3.5776 -7.8213 C 0 0 0 0 0 0 0.3127 4.7812 -8.4282 C 0 0 0 0 0 0 -0.4611 4.7462 -9.6048 C 0 0 0 0 0 0 -0.7983 3.5065 -10.1727 C 0 0 0 0 0 0 -1.5287 3.1646 -11.2943 N 0 0 0 0 0 0 -1.9716 3.8081 -11.9315 H 0 0 0 0 0 0 1.5636 3.5742 -6.5739 C 0 0 0 0 0 0 1.9279 2.5426 -6.0032 O 0 0 0 0 0 0 1.8511 4.8131 -6.1245 O 0 0 0 0 0 0 2.6106 5.0159 -4.9325 C 0 0 0 0 0 0 1.7404 4.8358 -3.6784 C 0 0 0 0 0 0 1.4666 5.8026 -2.9720 O 0 0 0 0 0 0 1.3134 3.5996 -3.3959 N 0 0 0 0 0 0 0.4644 3.2581 -2.2637 C 0 0 0 0 0 0 -0.0376 1.8119 -2.3788 C 0 0 0 0 0 0 -0.9302 1.4237 -1.2156 C 0 0 0 0 0 0 -0.3730 0.8242 -0.0647 C 0 0 0 0 0 0 -1.2027 0.4679 1.0173 C 0 0 0 0 0 0 -2.5863 0.7169 0.9467 C 0 0 0 0 0 0 -3.1506 1.3121 -0.1979 C 0 0 0 0 0 0 -2.3198 1.6676 -1.2796 C 0 0 0 0 0 0 -3.6314 0.2380 2.3194 S 0 0 0 0 0 0 -3.1728 0.9071 3.5430 O 0 0 0 0 0 0 -5.0347 0.3028 1.8910 O 0 0 0 0 0 0 -3.2755 -1.4131 2.5058 N 0 0 0 0 0 0 -0.7477 -0.2779 -10.2521 C 0 0 0 0 0 0 -1.3400 -2.9912 -10.2446 H 0 0 0 0 0 0 -2.1187 -3.0954 -11.8179 H 0 0 0 0 0 0 -0.4081 -2.6891 -11.7087 H 0 0 0 0 0 0 -0.8971 -0.4932 -13.0564 H 0 0 0 0 0 0 -2.5663 -0.9834 -13.1854 H 0 0 0 0 0 0 -3.3591 1.1331 -12.3564 H 0 0 0 0 0 0 -2.0895 1.5332 -13.4934 H 0 0 0 0 0 0 0.7216 1.4160 -7.9588 H 0 0 0 0 0 0 0.5656 5.7405 -7.9977 H 0 0 0 0 0 0 -0.7912 5.6658 -10.0633 H 0 0 0 0 0 0 3.0007 6.0339 -4.9475 H 0 0 0 0 0 0 3.4775 4.3539 -4.8889 H 0 0 0 0 0 0 1.5620 2.8694 -4.0544 H 0 0 0 0 0 0 -0.3834 3.9452 -2.2220 H 0 0 0 0 0 0 1.0277 3.3941 -1.3390 H 0 0 0 0 0 0 -0.5919 1.6798 -3.3094 H 0 0 0 0 0 0 0.8065 1.1221 -2.4249 H 0 0 0 0 0 0 0.6899 0.6372 -0.0049 H 0 0 0 0 0 0 -0.7920 0.0087 1.9051 H 0 0 0 0 0 0 -4.2148 1.4952 -0.2383 H 0 0 0 0 0 0 -2.7537 2.1297 -2.1552 H 0 0 0 0 0 0 -3.7293 -1.9271 1.7543 H 0 0 0 0 0 0 -3.6342 -1.7104 3.4103 H 0 0 0 0 0 0 0.2738 -0.5608 -10.5088 H 0 0 0 0 0 0 -0.8889 -0.5657 -9.2098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03533361 > 2_R_35_4_1_3 > -34.433 > 9.72364e-05 > 1 > 2_R_35_4_1_3 $$$$ ZINC03552652 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.6708 1.7831 -4.9641 C 0 0 0 0 0 0 -2.2348 0.9129 -3.8297 C 0 0 0 0 0 0 -1.8339 1.3917 -2.4162 C 0 0 1 0 0 0 -2.0906 2.4448 -2.3416 H 0 0 0 0 0 0 -2.5490 0.6323 -1.3152 C 0 0 0 0 0 0 -2.2560 -0.6364 -1.0262 N 0 0 0 0 0 0 -3.0720 -0.9818 0.0168 N 0 0 0 0 0 0 -3.8176 0.0942 0.2630 C 0 0 0 0 0 0 -3.5270 1.1513 -0.5284 N 0 0 0 0 0 0 -4.1102 2.4936 -0.4615 C 0 0 0 0 0 0 -4.4833 3.0877 -1.8094 C 0 0 0 0 0 0 -4.0586 4.3912 -2.1476 C 0 0 0 0 0 0 -4.4126 4.9512 -3.3905 C 0 0 0 0 0 0 -5.1994 4.2157 -4.2968 C 0 0 0 0 0 0 -5.6322 2.9201 -3.9601 C 0 0 0 0 0 0 -5.2761 2.3584 -2.7200 C 0 0 0 0 0 0 -5.0432 0.1361 1.5275 S 0 0 0 0 0 0 -6.1645 -1.0976 0.8011 C 0 0 0 0 0 0 -6.6883 -0.6352 -0.5554 C 0 0 0 0 0 0 -6.1240 -1.0117 -1.5807 O 0 0 0 0 0 0 -7.6966 0.2520 -0.5348 N 0 0 0 0 0 0 -8.2639 0.9209 -1.6490 C 0 0 0 0 0 0 -8.4521 0.2887 -2.9002 C 0 0 0 0 0 0 -8.9855 1.0092 -3.9866 C 0 0 0 0 0 0 -9.3452 2.3670 -3.8340 C 0 0 0 0 0 0 -9.1710 2.9893 -2.5802 C 0 0 0 0 0 0 -8.6504 2.2674 -1.4889 C 0 0 0 0 0 0 -9.8570 3.1655 -4.9949 C 0 0 0 0 0 0 -9.5605 4.3434 -5.1503 O 0 0 0 0 0 0 -10.6921 2.5390 -5.8128 N 0 0 0 0 0 0 0.0409 1.8652 -0.8141 C 0 0 0 0 0 0 0.3605 0.0664 -2.4727 C 0 0 0 0 0 0 -0.5822 1.7577 -5.0078 H 0 0 0 0 0 0 -2.0396 1.4330 -5.9297 H 0 0 0 0 0 0 -1.9870 2.8228 -4.8620 H 0 0 0 0 0 0 -1.9824 -0.1366 -3.9836 H 0 0 0 0 0 0 -3.3218 0.9374 -3.9075 H 0 0 0 0 0 0 -5.0204 2.4744 0.1377 H 0 0 0 0 0 0 -3.4108 3.1432 0.0655 H 0 0 0 0 0 0 -3.4786 4.9820 -1.4528 H 0 0 0 0 0 0 -4.1034 5.9559 -3.6436 H 0 0 0 0 0 0 -5.4934 4.6529 -5.2413 H 0 0 0 0 0 0 -6.2574 2.3641 -4.6451 H 0 0 0 0 0 0 -5.6269 1.3662 -2.4768 H 0 0 0 0 0 0 -5.6357 -2.0446 0.6822 H 0 0 0 0 0 0 -6.9958 -1.2830 1.4813 H 0 0 0 0 0 0 -7.9976 0.5654 0.3755 H 0 0 0 0 0 0 -8.1759 -0.7464 -3.0442 H 0 0 0 0 0 0 -9.0912 0.5179 -4.9428 H 0 0 0 0 0 0 -9.4330 4.0318 -2.4608 H 0 0 0 0 0 0 -8.5208 2.7720 -0.5426 H 0 0 0 0 0 0 -10.9722 1.5927 -5.6184 H 0 0 0 0 0 0 -11.0804 3.0625 -6.5808 H 0 0 0 0 0 0 1.1199 2.0211 -0.7678 H 0 0 0 0 0 0 -0.4352 2.8264 -0.6138 H 0 0 0 0 0 0 -0.2242 1.1794 -0.0068 H 0 0 0 0 0 0 0.1358 -0.7472 -1.7837 H 0 0 0 0 0 0 0.1586 -0.2802 -3.4855 H 0 0 0 0 0 0 1.4381 0.2269 -2.4176 H 0 0 0 0 0 0 -0.3555 1.3321 -2.1436 N 0 3 0 0 0 0 0.0137 1.9938 -2.8111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 60 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 60 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03552652 > 3_S_60_5_2_4 > -19.0242 > 0.000120779 > 1 > 3_S_60_5_2_4 $$$$ ZINC03552654 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.9756 1.8835 0.2401 C 0 0 0 0 0 0 -2.9093 1.4814 1.3930 C 0 0 0 0 0 0 -3.4773 0.0500 1.2677 C 0 0 2 0 0 0 -3.9283 -0.0404 0.2827 H 0 0 0 0 0 0 -4.5316 -0.2559 2.3134 C 0 0 0 0 0 0 -4.2227 -0.4686 3.5932 N 0 0 0 0 0 0 -5.4074 -0.7330 4.2252 N 0 0 0 0 0 0 -6.3481 -0.6301 3.2874 C 0 0 0 0 0 0 -5.8620 -0.3465 2.0582 N 0 0 0 0 0 0 -6.6146 -0.2336 0.8068 C 0 0 0 0 0 0 -6.2659 0.9942 -0.0185 C 0 0 0 0 0 0 -5.9239 0.8573 -1.3816 C 0 0 0 0 0 0 -5.6060 1.9945 -2.1494 C 0 0 0 0 0 0 -5.6395 3.2738 -1.5627 C 0 0 0 0 0 0 -5.9947 3.4162 -0.2085 C 0 0 0 0 0 0 -6.3068 2.2799 0.5604 C 0 0 0 0 0 0 -8.0589 -0.8783 3.6215 S 0 0 0 0 0 0 -8.2722 0.5162 4.7681 C 0 0 0 0 0 0 -8.0167 1.8481 4.0691 C 0 0 0 0 0 0 -6.9066 2.3709 4.1482 O 0 0 0 0 0 0 -9.0180 2.3219 3.3103 N 0 0 0 0 0 0 -9.0086 3.4904 2.5069 C 0 0 0 0 0 0 -8.3317 4.6719 2.8884 C 0 0 0 0 0 0 -8.3606 5.8083 2.0562 C 0 0 0 0 0 0 -9.0565 5.7773 0.8252 C 0 0 0 0 0 0 -9.7508 4.6030 0.4626 C 0 0 0 0 0 0 -9.7342 3.4703 1.2988 C 0 0 0 0 0 0 -9.1147 6.9794 -0.0746 C 0 0 0 0 0 0 -10.0189 7.1392 -0.8843 O 0 0 0 0 0 0 -8.0962 7.8271 -0.0048 N 0 0 0 0 0 0 -1.4275 -0.9724 2.4208 C 0 0 0 0 0 0 -2.9678 -2.4068 1.1323 C 0 0 0 0 0 0 -1.0722 1.2752 0.2031 H 0 0 0 0 0 0 -2.4804 1.8089 -0.7247 H 0 0 0 0 0 0 -1.6594 2.9220 0.3532 H 0 0 0 0 0 0 -3.7426 2.1839 1.3995 H 0 0 0 0 0 0 -2.4243 1.6361 2.3573 H 0 0 0 0 0 0 -7.6832 -0.1859 1.0164 H 0 0 0 0 0 0 -6.4570 -1.1448 0.2293 H 0 0 0 0 0 0 -5.9200 -0.1138 -1.8562 H 0 0 0 0 0 0 -5.3570 1.8919 -3.1966 H 0 0 0 0 0 0 -5.4137 4.1487 -2.1565 H 0 0 0 0 0 0 -6.0438 4.3987 0.2401 H 0 0 0 0 0 0 -6.5811 2.4106 1.5964 H 0 0 0 0 0 0 -9.2806 0.4985 5.1816 H 0 0 0 0 0 0 -7.5848 0.4083 5.6085 H 0 0 0 0 0 0 -9.8361 1.7366 3.2340 H 0 0 0 0 0 0 -7.7959 4.7240 3.8258 H 0 0 0 0 0 0 -7.8562 6.7046 2.3846 H 0 0 0 0 0 0 -10.3071 4.5756 -0.4646 H 0 0 0 0 0 0 -10.2748 2.5867 0.9920 H 0 0 0 0 0 0 -7.3430 7.6671 0.6400 H 0 0 0 0 0 0 -8.1188 8.6299 -0.6131 H 0 0 0 0 0 0 -1.8391 -1.2266 3.3971 H 0 0 0 0 0 0 -0.6275 -1.6888 2.2290 H 0 0 0 0 0 0 -0.9472 0.0022 2.4982 H 0 0 0 0 0 0 -3.6507 -2.4538 0.2825 H 0 0 0 0 0 0 -2.1579 -3.1116 0.9374 H 0 0 0 0 0 0 -3.5011 -2.7607 2.0170 H 0 0 0 0 0 0 -2.4333 -1.0327 1.3217 N 0 3 0 0 0 0 -1.8875 -0.8492 0.4922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 60 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 60 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03552654 > 3_R_60_5_2_4 > -17.3876 > 0.000113624 > 1 > 3_R_60_5_2_4 $$$$ ZINC03571172 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.7368 4.0007 -2.0763 C 0 0 0 0 0 0 3.4267 4.2615 -2.5222 C 0 0 0 0 0 0 2.3275 3.9587 -1.6952 C 0 0 0 0 0 0 2.5344 3.3927 -0.4192 C 0 0 0 0 0 0 3.8488 3.1329 0.0241 C 0 0 0 0 0 0 4.9475 3.4362 -0.8034 C 0 0 0 0 0 0 1.3451 3.0631 0.4711 C 0 0 0 0 0 0 0.6020 1.7595 0.1439 C 0 0 0 0 0 0 1.2045 0.8145 -0.7241 C 0 0 0 0 0 0 0.5519 -0.3824 -1.0646 C 0 0 0 0 0 0 -0.7174 -0.6607 -0.5366 C 0 0 0 0 0 0 -1.3273 0.2581 0.3350 C 0 0 0 0 0 0 -0.6863 1.4723 0.6929 C 0 0 0 0 0 0 -1.3872 2.3923 1.6487 C 0 0 0 0 0 0 -0.8246 3.2161 2.3698 O 0 0 0 0 0 0 -2.7209 2.2316 1.6293 O 0 0 0 0 0 0 -3.5398 3.0233 2.4849 C 0 0 0 0 0 0 -5.0161 2.7202 2.2162 C 0 0 0 0 0 0 -5.8783 3.1208 2.9935 O 0 0 0 0 0 0 -5.3150 2.0226 1.1113 N 0 0 0 0 0 0 -6.6599 1.6276 0.7081 C 0 0 0 0 0 0 -7.4374 2.7976 0.0817 C 0 0 0 0 0 0 -8.8253 2.3801 -0.3652 C 0 0 0 0 0 0 -9.0590 2.0116 -1.7083 C 0 0 0 0 0 0 -10.3490 1.6174 -2.1168 C 0 0 0 0 0 0 -11.3991 1.5888 -1.1800 C 0 0 0 0 0 0 -11.1756 1.9581 0.1604 C 0 0 0 0 0 0 -9.8853 2.3531 0.5674 C 0 0 0 0 0 0 -13.0350 1.1011 -1.7197 S 0 0 0 0 0 0 -12.9675 -0.2215 -2.3534 O 0 0 0 0 0 0 -13.9946 1.3876 -0.6455 O 0 0 0 0 0 0 -13.3698 2.2166 -2.9568 N 0 0 0 0 0 0 5.5800 4.2330 -2.7107 H 0 0 0 0 0 0 3.2645 4.6931 -3.4993 H 0 0 0 0 0 0 1.3239 4.1556 -2.0440 H 0 0 0 0 0 0 4.0180 2.6966 0.9981 H 0 0 0 0 0 0 5.9524 3.2352 -0.4613 H 0 0 0 0 0 0 0.6559 3.9046 0.3946 H 0 0 0 0 0 0 1.6775 3.0260 1.5094 H 0 0 0 0 0 0 2.1820 0.9935 -1.1484 H 0 0 0 0 0 0 1.0297 -1.0871 -1.7300 H 0 0 0 0 0 0 -1.2184 -1.5834 -0.7922 H 0 0 0 0 0 0 -2.2944 0.0013 0.7423 H 0 0 0 0 0 0 -3.3151 2.8103 3.5315 H 0 0 0 0 0 0 -3.3667 4.0874 2.3143 H 0 0 0 0 0 0 -4.5340 1.7280 0.5426 H 0 0 0 0 0 0 -6.5799 0.8087 -0.0075 H 0 0 0 0 0 0 -7.2014 1.2336 1.5708 H 0 0 0 0 0 0 -7.5339 3.6148 0.7985 H 0 0 0 0 0 0 -6.8901 3.2024 -0.7705 H 0 0 0 0 0 0 -8.2543 2.0281 -2.4294 H 0 0 0 0 0 0 -10.5456 1.3323 -3.1404 H 0 0 0 0 0 0 -11.9917 1.9339 0.8682 H 0 0 0 0 0 0 -9.7115 2.6328 1.5975 H 0 0 0 0 0 0 -14.1720 1.8729 -3.4798 H 0 0 0 0 0 0 -13.5802 3.1162 -2.5309 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03571172 > -18.5769 > 4.48998e-05 > 1 $$$$ ZINC03594497 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.9150 2.0364 -3.3193 C 0 0 0 0 0 0 5.5418 2.3682 -1.9775 C 0 0 0 0 0 0 5.0721 1.8685 -0.8070 C 0 0 0 0 0 0 5.6134 2.1847 0.4318 N 0 0 0 0 0 0 6.7136 3.0593 0.5023 C 0 0 0 0 0 0 7.2431 3.3857 1.5614 O 0 0 0 0 0 0 7.1948 3.5610 -0.6962 N 0 0 0 0 0 0 7.9840 4.1843 -0.6542 H 0 0 0 0 0 0 6.6864 3.2797 -1.9586 C 0 0 0 0 0 0 7.2075 3.7942 -2.9456 O 0 0 0 0 0 0 5.0910 1.6953 1.7017 C 0 0 2 0 0 0 4.9996 2.5213 2.4129 H 0 0 0 0 0 0 5.9315 0.5911 2.2829 C 0 0 0 0 0 0 5.2026 -0.5052 2.4171 C 0 0 0 0 0 0 3.8112 -0.2422 1.9226 C 0 0 1 0 0 0 3.1242 -0.3735 2.7569 H 0 0 0 0 0 0 3.8142 1.1330 1.5192 O 0 0 0 0 0 0 3.4524 -1.1326 0.7182 C 0 0 0 0 0 0 2.3518 -0.6581 -0.0405 O 0 0 0 0 0 0 0.8884 -0.4120 0.6124 P 0 0 1 0 0 0 0.7828 -0.6761 2.0755 O 0 0 0 0 0 0 0.5245 1.1674 0.1397 N 0 0 1 0 0 0 0.9195 2.3037 0.9538 C 0 0 2 0 0 0 1.4858 1.9448 1.8135 H 0 0 0 0 0 0 -0.2634 3.1470 1.5064 C 0 0 0 0 0 0 -1.2140 2.4821 2.5084 C 0 0 0 0 0 0 -2.2750 3.0227 2.7903 O 0 0 0 0 0 0 -0.8778 1.3396 3.0945 N 0 0 0 0 0 0 1.8513 3.1873 0.1326 C 0 0 0 0 0 0 1.9794 3.0805 -1.0886 O 0 0 0 0 0 0 2.4909 4.0662 0.9094 O 0 0 0 0 0 0 3.3760 4.9968 0.3114 C 0 0 0 0 0 0 -0.0815 -1.2993 -0.3429 O 0 0 0 0 0 0 -1.4476 -1.2083 -0.3939 C 0 0 0 0 0 0 -2.2343 -1.0940 0.7743 C 0 0 0 0 0 0 -3.6352 -0.9878 0.6777 C 0 0 0 0 0 0 -4.2592 -1.0081 -0.5842 C 0 0 0 0 0 0 -3.4809 -1.1384 -1.7503 C 0 0 0 0 0 0 -2.0795 -1.2403 -1.6539 C 0 0 0 0 0 0 4.5634 2.9493 -3.8014 H 0 0 0 0 0 0 5.6496 1.5669 -3.9740 H 0 0 0 0 0 0 4.0646 1.3627 -3.2163 H 0 0 0 0 0 0 4.2198 1.2081 -0.8545 H 0 0 0 0 0 0 6.9695 0.7199 2.5539 H 0 0 0 0 0 0 5.5287 -1.4539 2.8167 H 0 0 0 0 0 0 3.2461 -2.1496 1.0536 H 0 0 0 0 0 0 4.3019 -1.1936 0.0376 H 0 0 0 0 0 0 0.5761 1.3739 -0.8562 H 0 0 0 0 0 0 0.1173 4.0397 2.0052 H 0 0 0 0 0 0 -0.8686 3.5134 0.6756 H 0 0 0 0 0 0 -0.0447 0.8152 2.8376 H 0 0 0 0 0 0 -1.5201 0.9626 3.7704 H 0 0 0 0 0 0 2.8320 5.6790 -0.3428 H 0 0 0 0 0 0 3.8734 5.5852 1.0819 H 0 0 0 0 0 0 4.1417 4.4923 -0.2777 H 0 0 0 0 0 0 -1.7753 -1.0832 1.7520 H 0 0 0 0 0 0 -4.2312 -0.8886 1.5736 H 0 0 0 0 0 0 -5.3344 -0.9250 -0.6567 H 0 0 0 0 0 0 -3.9589 -1.1576 -2.7190 H 0 0 0 0 0 0 -1.4871 -1.3385 -2.5519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 37 38 2 0 0 0 37 58 1 0 0 0 38 39 1 0 0 0 38 59 1 0 0 0 39 60 1 0 0 0 M END > ZINC03594497 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > 20_S_33_19_21_22 > 23_R_22_29_25_24 > -149.51 > 8.95386e-05 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > 20_S_33_19_21_22 > 22_R_20_23_48 > 23_R_22_29_25_24 $$$$ ZINC03596757 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.3790 -1.2622 1.4897 C 0 0 0 0 0 0 5.7865 -0.9769 0.2321 O 0 0 0 0 0 0 4.6941 -0.1353 0.1945 C 0 0 0 0 0 0 4.1115 0.4451 1.3479 C 0 0 0 0 0 0 2.9956 1.2936 1.2347 C 0 0 0 0 0 0 2.4387 1.5798 -0.0267 C 0 0 0 0 0 0 3.0184 1.0028 -1.1747 C 0 0 0 0 0 0 4.1441 0.1476 -1.0767 C 0 0 0 0 0 0 4.7497 -0.4435 -2.1666 O 0 0 0 0 0 0 4.2736 -0.1233 -3.4644 C 0 0 0 0 0 0 1.2577 2.4617 -0.1456 C 0 0 0 0 0 0 -0.0519 1.9077 -0.0561 C 0 0 0 0 0 0 -1.1858 2.7592 -0.1630 C 0 0 0 0 0 0 -1.0253 4.0802 -0.3904 N 0 0 0 0 0 0 0.1977 4.6276 -0.4668 C 0 0 0 0 0 0 1.3752 3.8662 -0.3523 C 0 0 0 0 0 0 2.6882 4.6096 -0.4601 C 0 0 0 0 0 0 3.7818 4.0596 -0.3747 O 0 0 0 0 0 0 2.6052 5.9331 -0.6611 N 0 0 0 0 0 0 3.4781 6.4305 -0.7336 H 0 0 0 0 0 0 1.4868 6.6698 -0.7727 C 0 0 0 0 0 0 1.5333 7.8810 -0.9561 O 0 0 0 0 0 0 0.3212 6.0133 -0.6752 N 0 0 0 0 0 0 -0.5327 6.5471 -0.7453 H 0 0 0 0 0 0 -2.4839 2.1671 -0.0824 N 0 0 0 0 0 0 -3.6530 2.7382 0.2530 C 0 0 0 0 0 0 -3.7705 3.8860 0.6696 O 0 0 0 0 0 0 -4.6766 1.8720 0.1350 N 0 0 0 0 0 0 -6.0637 2.0927 0.3633 C 0 0 0 0 0 0 -6.8759 0.9513 0.5415 C 0 0 0 0 0 0 -8.2623 1.0834 0.7512 C 0 0 0 0 0 0 -8.8531 2.3602 0.7764 C 0 0 0 0 0 0 -8.0552 3.5039 0.5876 C 0 0 0 0 0 0 -6.6686 3.3737 0.3778 C 0 0 0 0 0 0 -0.2285 0.4692 0.1500 C 0 0 0 0 0 0 -0.3818 -0.6655 0.3095 N 0 0 0 0 0 0 6.7490 -0.3560 1.9711 H 0 0 0 0 0 0 5.6778 -1.7673 2.1553 H 0 0 0 0 0 0 7.2298 -1.9273 1.3423 H 0 0 0 0 0 0 4.5039 0.2554 2.3345 H 0 0 0 0 0 0 2.5655 1.7297 2.1245 H 0 0 0 0 0 0 2.5779 1.2362 -2.1307 H 0 0 0 0 0 0 4.3502 0.9462 -3.6649 H 0 0 0 0 0 0 4.8809 -0.6415 -4.2065 H 0 0 0 0 0 0 3.2409 -0.4464 -3.6006 H 0 0 0 0 0 0 -2.5111 1.1816 -0.2747 H 0 0 0 0 0 0 -4.4485 0.9287 -0.1240 H 0 0 0 0 0 0 -6.4442 -0.0387 0.5270 H 0 0 0 0 0 0 -8.8736 0.2041 0.8934 H 0 0 0 0 0 0 -9.9167 2.4633 0.9380 H 0 0 0 0 0 0 -8.5048 4.4861 0.6015 H 0 0 0 0 0 0 -6.0913 4.2736 0.2247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 25 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 35 36 3 0 0 0 M END > ZINC03596757 > -47.3848 > 7.8141e-05 > 1 $$$$ ZINC03606133 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 0.2814 1.3792 0.5857 C 0 0 0 0 0 0 -0.2383 1.0487 -0.8304 C 0 0 0 0 0 0 -1.7212 0.6436 -0.7300 C 0 0 0 0 0 0 0.6301 -0.0305 -1.5556 C 0 0 1 0 0 0 0.4836 -0.9465 -0.9786 H 0 0 0 0 0 0 0.2552 -0.3743 -3.0540 C 0 0 0 0 0 0 1.4165 -0.8161 -3.9085 C 0 0 0 0 0 0 2.1558 -0.0500 -4.7158 N 0 0 0 0 0 0 3.1323 -0.8801 -5.2148 N 0 0 0 0 0 0 2.9421 -2.0711 -4.6335 C 0 0 0 0 0 0 1.8236 -2.1099 -3.8618 O 0 0 0 0 0 0 3.6829 -3.3558 -4.8955 C 0 0 0 0 0 0 3.8889 -4.1181 -3.5712 C 0 0 0 0 0 0 2.8786 -4.2223 -5.8803 C 0 0 0 0 0 0 5.0738 -3.0657 -5.4951 C 0 0 0 0 0 0 -0.6868 -1.4179 -3.0140 O 0 0 0 0 0 0 -0.3054 0.7716 -3.6490 O 0 0 0 0 0 0 2.0518 0.2971 -1.4079 N 0 0 0 0 0 0 3.0213 -0.5796 -1.1225 C 0 0 0 0 0 0 2.7949 -1.7749 -0.9452 O 0 0 0 0 0 0 4.4501 -0.0342 -1.0599 C 0 0 0 0 0 0 5.3909 -0.9831 -0.4234 N 0 0 0 0 0 0 6.2868 -1.6509 -1.2031 C 0 0 0 0 0 0 6.3550 -1.5029 -2.4272 O 0 0 0 0 0 0 7.1609 -2.5894 -0.4988 C 0 0 0 0 0 0 7.0375 -2.7335 0.8327 C 0 0 0 0 0 0 6.1157 -2.0008 1.5687 N 0 0 0 0 0 0 5.3279 -1.1483 0.9882 C 0 0 0 0 0 0 4.3891 -0.3838 1.8590 C 0 0 0 0 0 0 4.6684 0.9570 2.2001 C 0 0 0 0 0 0 3.7715 1.6767 3.0144 C 0 0 0 0 0 0 2.6011 1.0557 3.4936 C 0 0 0 0 0 0 2.3267 -0.2857 3.1617 C 0 0 0 0 0 0 3.2200 -1.0061 2.3447 C 0 0 0 0 0 0 8.0677 -3.2871 -1.2681 N 0 0 0 0 0 0 0.3101 0.4860 1.2101 H 0 0 0 0 0 0 1.2839 1.8069 0.5736 H 0 0 0 0 0 0 -0.3624 2.1061 1.0818 H 0 0 0 0 0 0 -0.1922 1.9744 -1.4055 H 0 0 0 0 0 0 -1.8440 -0.2873 -0.1758 H 0 0 0 0 0 0 -2.3095 1.4112 -0.2267 H 0 0 0 0 0 0 -2.1666 0.5000 -1.7149 H 0 0 0 0 0 0 2.9384 -4.3839 -3.1076 H 0 0 0 0 0 0 4.4492 -5.0409 -3.7209 H 0 0 0 0 0 0 4.4376 -3.5110 -2.8502 H 0 0 0 0 0 0 2.7262 -3.7011 -6.8264 H 0 0 0 0 0 0 3.3885 -5.1612 -6.0968 H 0 0 0 0 0 0 1.8938 -4.4649 -5.4796 H 0 0 0 0 0 0 5.6659 -2.4350 -4.8310 H 0 0 0 0 0 0 5.6370 -3.9823 -5.6697 H 0 0 0 0 0 0 4.9946 -2.5426 -6.4489 H 0 0 0 0 0 0 -0.1777 -2.2117 -2.9157 H 0 0 0 0 0 0 0.2502 0.9548 -4.3977 H 0 0 0 0 0 0 2.3081 1.2562 -1.5831 H 0 0 0 0 0 0 4.7414 0.2295 -2.0779 H 0 0 0 0 0 0 4.4546 0.9138 -0.5232 H 0 0 0 0 0 0 7.6568 -3.4146 1.3984 H 0 0 0 0 0 0 5.5710 1.4313 1.8416 H 0 0 0 0 0 0 3.9842 2.7030 3.2779 H 0 0 0 0 0 0 1.9150 1.6067 4.1211 H 0 0 0 0 0 0 1.4306 -0.7630 3.5317 H 0 0 0 0 0 0 3.0082 -2.0340 2.0834 H 0 0 0 0 0 0 7.9782 -3.1727 -2.2713 H 0 0 0 0 0 0 8.4744 -4.1534 -0.9524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 17 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 35 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC03606133 > 4_S_18_6_2_5 > -35.7169 > 9.40462e-05 > 1 > 4_S_18_6_2_5 $$$$ ZINC03612068 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.4509 -2.7170 -2.7468 C 0 0 0 0 0 0 -3.1271 -2.1755 -4.0215 C 0 0 2 0 0 0 -4.2001 -2.1553 -3.8245 H 0 0 0 0 0 0 -2.9043 -3.1139 -5.2020 C 0 0 0 0 0 0 -2.1861 -2.8353 -6.1628 O 0 0 0 0 0 0 -3.5763 -4.2566 -5.0380 O 0 0 0 0 0 0 -3.4837 -5.2569 -6.0361 C 0 0 0 0 0 0 -2.7144 -0.8316 -4.3774 N 0 0 1 0 0 0 -3.2623 0.5625 -3.5952 P 0 0 1 0 0 0 -4.3702 0.3578 -2.6172 O 0 0 0 0 0 0 -1.8909 1.1725 -2.9792 O 0 0 0 0 0 0 -1.3353 0.6180 -1.8033 C 0 0 0 0 0 0 -0.9184 1.7371 -0.8365 C 0 0 2 0 0 0 -0.1514 2.3568 -1.3025 H 0 0 0 0 0 0 -0.4147 1.1939 0.5262 C 0 0 0 0 0 0 -1.3340 1.7902 1.6237 C 0 0 1 0 0 0 -0.7571 2.4358 2.2875 H 0 0 0 0 0 0 -2.2937 2.6613 0.8557 C 0 0 0 0 0 0 -2.0745 2.6264 -0.4571 C 0 0 0 0 0 0 -1.9918 0.7643 2.4283 N 0 0 0 0 0 0 -1.7395 0.4251 3.7358 C 0 0 0 0 0 0 -2.4779 -0.5487 4.1890 N 0 0 0 0 0 0 -3.2859 -0.8979 3.1082 C 0 0 0 0 0 0 -2.9911 -0.1022 2.0195 C 0 0 0 0 0 0 -3.5769 -0.1655 0.7840 N 0 0 0 0 0 0 -4.5178 -1.0769 0.6750 C 0 0 0 0 0 0 -4.8831 -1.9241 1.7108 N 0 0 0 0 0 0 -5.6038 -2.6176 1.6105 H 0 0 0 0 0 0 -4.3059 -1.9037 2.9810 C 0 0 0 0 0 0 -4.7128 -2.7097 3.8155 O 0 0 0 0 0 0 -5.1475 -1.1842 -0.4958 N 0 0 0 0 0 0 -3.5859 1.5588 -4.8364 O 0 0 0 0 0 0 -4.6071 1.3673 -5.7257 C 0 0 0 0 0 0 -4.3097 1.2049 -7.0941 C 0 0 0 0 0 0 -5.3470 1.0060 -8.0259 C 0 0 0 0 0 0 -6.6869 0.9757 -7.5930 C 0 0 0 0 0 0 -6.9888 1.1477 -6.2281 C 0 0 0 0 0 0 -5.9515 1.3461 -5.2963 C 0 0 0 0 0 0 -2.7495 -2.1481 -1.8670 H 0 0 0 0 0 0 -2.7328 -3.7533 -2.5539 H 0 0 0 0 0 0 -1.3635 -2.6815 -2.8215 H 0 0 0 0 0 0 -2.4514 -5.5866 -6.1606 H 0 0 0 0 0 0 -4.0862 -6.1202 -5.7545 H 0 0 0 0 0 0 -3.8478 -4.8840 -6.9944 H 0 0 0 0 0 0 -1.9197 -0.7769 -5.0100 H 0 0 0 0 0 0 -0.4766 0.0039 -2.0741 H 0 0 0 0 0 0 -2.0518 -0.0434 -1.3190 H 0 0 0 0 0 0 -0.4259 0.1028 0.5477 H 0 0 0 0 0 0 0.6202 1.4949 0.6929 H 0 0 0 0 0 0 -3.0777 3.2244 1.3409 H 0 0 0 0 0 0 -2.6528 3.1593 -1.1979 H 0 0 0 0 0 0 -0.9939 0.9178 4.3441 H 0 0 0 0 0 0 -5.8957 -1.8319 -0.6711 H 0 0 0 0 0 0 -4.8777 -0.5349 -1.2514 H 0 0 0 0 0 0 -3.2836 1.2290 -7.4309 H 0 0 0 0 0 0 -5.1143 0.8776 -9.0731 H 0 0 0 0 0 0 -7.4831 0.8238 -8.3079 H 0 0 0 0 0 0 -8.0162 1.1289 -5.8946 H 0 0 0 0 0 0 -6.1915 1.4798 -4.2506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC03612068 > 2_R_8_4_1_3 > 9_R_32_11_10_8 > 13_R_12_19_15_14 > 16_S_20_18_15_17 > -66.3638 > 6.88162e-05 > 1 > 2_R_8_4_1_3 > 8_S_9_2_45 > 9_R_32_11_10_8 > 13_R_12_19_15_14 > 16_S_20_18_15_17 $$$$ ZINC03625437 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 5.0698 -3.1381 -1.1272 C 0 0 0 0 0 0 5.3549 -1.6398 -1.3474 C 0 0 1 0 0 0 5.7911 -1.2039 -0.4481 H 0 0 0 0 0 0 6.2942 -1.3626 -2.5650 C 0 0 1 0 0 0 5.7728 -1.7289 -3.4496 H 0 0 0 0 0 0 6.5888 0.1238 -2.8733 C 0 0 0 0 0 0 7.6943 0.4755 -3.2866 O 0 0 0 0 0 0 5.5797 0.9863 -2.7219 N 0 0 0 0 0 0 5.6383 2.4189 -2.9693 C 0 0 0 0 0 0 4.4706 3.1263 -2.2660 C 0 0 0 0 0 0 4.4546 4.6202 -2.5246 C 0 0 0 0 0 0 5.3591 5.4665 -1.8466 C 0 0 0 0 0 0 5.3486 6.8546 -2.0890 C 0 0 0 0 0 0 4.4320 7.3963 -3.0082 C 0 0 0 0 0 0 3.5128 6.5598 -3.6655 C 0 0 0 0 0 0 3.5284 5.1719 -3.4361 C 0 0 0 0 0 0 2.5919 7.1202 -4.4987 O 0 0 0 0 0 0 4.4382 8.7277 -3.2993 O 0 0 0 0 0 0 7.5489 -2.1201 -2.5334 N 0 0 0 0 0 0 8.3981 -2.2465 -1.5067 C 0 0 0 0 0 0 8.1965 -1.7838 -0.3866 O 0 0 0 0 0 0 9.6874 -2.9409 -1.8287 C 0 0 0 0 0 0 9.7269 -4.0274 -2.7373 C 0 0 0 0 0 0 10.9456 -4.6794 -3.0145 C 0 0 0 0 0 0 12.1214 -4.2497 -2.3758 C 0 0 0 0 0 0 12.0911 -3.1840 -1.4632 C 0 0 0 0 0 0 10.8759 -2.5311 -1.1841 C 0 0 0 0 0 0 13.2599 -2.8088 -0.8637 O 0 0 0 0 0 0 13.3202 -4.8434 -2.6067 O 0 0 0 0 0 0 4.1019 -1.0184 -1.6264 O 0 0 0 0 0 0 3.3295 -0.6481 -0.4905 C 0 0 0 0 0 0 2.3236 0.4244 -0.8610 C 0 0 0 0 0 0 1.6396 0.3563 -2.0931 C 0 0 0 0 0 0 0.7261 1.3660 -2.4539 C 0 0 0 0 0 0 0.4895 2.4457 -1.5813 C 0 0 0 0 0 0 1.1607 2.5113 -0.3451 C 0 0 0 0 0 0 2.0730 1.5005 0.0167 C 0 0 0 0 0 0 4.6237 -3.5887 -2.0138 H 0 0 0 0 0 0 5.9786 -3.6916 -0.8932 H 0 0 0 0 0 0 4.3852 -3.2948 -0.2944 H 0 0 0 0 0 0 4.7093 0.5877 -2.3841 H 0 0 0 0 0 0 6.5899 2.8207 -2.6154 H 0 0 0 0 0 0 5.5984 2.5951 -4.0452 H 0 0 0 0 0 0 3.5221 2.6987 -2.5937 H 0 0 0 0 0 0 4.5238 2.9600 -1.1892 H 0 0 0 0 0 0 6.0698 5.0543 -1.1444 H 0 0 0 0 0 0 6.0512 7.4994 -1.5817 H 0 0 0 0 0 0 2.8198 4.5384 -3.9497 H 0 0 0 0 0 0 2.3595 7.9825 -4.1861 H 0 0 0 0 0 0 4.2891 8.8610 -4.2241 H 0 0 0 0 0 0 7.9066 -2.4071 -3.4288 H 0 0 0 0 0 0 8.8260 -4.3781 -3.2191 H 0 0 0 0 0 0 10.9809 -5.5074 -3.7073 H 0 0 0 0 0 0 10.8396 -1.7119 -0.4800 H 0 0 0 0 0 0 13.1448 -2.0850 -0.2664 H 0 0 0 0 0 0 13.9378 -4.3731 -2.0577 H 0 0 0 0 0 0 3.9675 -0.2581 0.3043 H 0 0 0 0 0 0 2.8051 -1.5165 -0.0908 H 0 0 0 0 0 0 1.8229 -0.4689 -2.7666 H 0 0 0 0 0 0 0.2079 1.3130 -3.4007 H 0 0 0 0 0 0 -0.2092 3.2222 -1.8588 H 0 0 0 0 0 0 0.9768 3.3388 0.3251 H 0 0 0 0 0 0 2.5866 1.5616 0.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03625437 > 2_S_30_4_1_3 > 4_S_19_6_2_5 > -55.6199 > 7.4627e-05 > 1 > 2_S_30_4_1_3 > 4_S_19_6_2_5 $$$$ ZINC03627213 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.6766 6.5103 -1.7277 C 0 0 0 0 0 0 2.4922 6.7607 -2.4466 C 0 0 0 0 0 0 2.5435 7.0539 -3.8313 C 0 0 0 0 0 0 3.7966 7.0830 -4.4723 C 0 0 0 0 0 0 4.9812 6.8302 -3.7553 C 0 0 0 0 0 0 4.9298 6.5524 -2.3749 C 0 0 0 0 0 0 6.0768 6.3248 -1.7120 N 0 0 0 0 0 0 6.4616 6.6225 -0.0588 S 0 0 0 0 0 0 7.9298 6.6022 -0.0117 O 0 0 0 0 0 0 5.6493 5.6814 0.7258 O 0 0 0 0 0 0 5.8882 8.2978 0.2079 C 0 0 0 0 0 0 4.7212 8.5289 0.9675 C 0 0 0 0 0 0 4.2633 9.8481 1.1546 C 0 0 0 0 0 0 4.9900 10.9012 0.5731 C 0 0 0 0 0 0 6.1734 10.6980 -0.1967 C 0 0 0 0 0 0 6.6109 9.3642 -0.3674 C 0 0 0 0 0 0 6.6132 12.0226 -0.6100 C 0 0 0 0 0 0 7.6741 12.5699 -1.3656 C 0 0 0 0 0 0 7.7753 13.9650 -1.5610 C 0 0 0 0 0 0 6.8209 14.8556 -1.0081 C 0 0 0 0 0 0 5.7529 14.3258 -0.2490 C 0 0 0 0 0 0 5.6676 12.9371 -0.0647 C 0 0 0 0 0 0 4.7021 12.2484 0.6410 O 0 0 0 0 0 0 6.9380 16.3120 -1.2199 N 0 3 0 0 0 0 6.0858 17.0395 -0.7204 O 0 0 0 0 0 0 7.8817 16.7256 -1.8856 O 0 5 0 0 0 0 1.4415 7.3147 -4.6131 O 0 0 0 0 0 0 0.1528 7.2606 -4.0092 C 0 0 0 0 0 0 -0.9356 7.5756 -5.0500 C 0 0 0 0 0 0 -0.5998 7.8693 -6.1980 O 0 0 0 0 0 0 -2.2375 7.5201 -4.6800 N 0 0 0 0 0 0 -2.7332 7.2567 -3.3219 C 0 0 0 0 0 0 -3.5712 8.4524 -2.8380 C 0 0 0 0 0 0 -4.6266 8.6981 -3.7580 O 0 0 0 0 0 0 -4.1548 9.0104 -5.0638 C 0 0 0 0 0 0 -3.3319 7.8323 -5.6092 C 0 0 0 0 0 0 3.6059 6.2709 -0.6771 H 0 0 0 0 0 0 1.5578 6.7157 -1.9098 H 0 0 0 0 0 0 3.8454 7.3012 -5.5294 H 0 0 0 0 0 0 5.9255 6.8610 -4.2788 H 0 0 0 0 0 0 6.8958 6.1561 -2.2724 H 0 0 0 0 0 0 4.1878 7.6949 1.4001 H 0 0 0 0 0 0 3.3734 10.0504 1.7324 H 0 0 0 0 0 0 7.5009 9.1514 -0.9407 H 0 0 0 0 0 0 8.4154 11.9132 -1.7972 H 0 0 0 0 0 0 8.5980 14.3555 -2.1434 H 0 0 0 0 0 0 5.0074 14.9742 0.1877 H 0 0 0 0 0 0 -0.0213 6.2628 -3.6038 H 0 0 0 0 0 0 0.0910 7.9931 -3.2032 H 0 0 0 0 0 0 -3.3563 6.3615 -3.3481 H 0 0 0 0 0 0 -1.9509 7.0525 -2.5931 H 0 0 0 0 0 0 -2.9527 9.3449 -2.7280 H 0 0 0 0 0 0 -4.0009 8.2402 -1.8587 H 0 0 0 0 0 0 -3.5587 9.9244 -5.0409 H 0 0 0 0 0 0 -5.0098 9.2046 -5.7118 H 0 0 0 0 0 0 -2.9839 8.0712 -6.6156 H 0 0 0 0 0 0 -3.9674 6.9523 -5.7136 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03627213 > 4.00714 > 0.000134087 > 1 $$$$ ZINC03633118 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6793 9.7397 -4.8837 C 0 0 0 0 0 0 -0.3714 10.8566 -3.8789 C 0 0 0 0 0 0 -0.4323 10.3602 -2.4207 C 0 0 0 0 0 0 -1.1463 12.4162 -1.2348 C 0 0 0 0 0 0 -0.6031 13.8177 -0.8980 C 0 0 0 0 0 0 -1.7222 14.8518 -0.7281 C 0 0 0 0 0 0 0.4421 10.8777 -0.1409 C 0 0 0 0 0 0 1.6941 10.0410 -0.2458 C 0 0 0 0 0 0 1.8768 8.6812 -0.2101 C 0 0 0 0 0 0 3.2419 8.4140 -0.3046 N 0 0 0 0 0 0 3.8935 9.5267 -0.4054 N 0 0 0 0 0 0 2.9893 10.5359 -0.3776 N 0 0 0 0 0 0 3.4073 11.8827 -0.5202 C 0 0 0 0 0 0 4.6785 12.4086 -0.1229 C 0 0 0 0 0 0 4.7353 13.6848 -0.3939 N 0 0 0 0 0 0 3.4938 13.9888 -0.9745 O 0 0 0 0 0 0 2.6829 12.8450 -1.0405 N 0 0 0 0 0 0 5.7517 11.7519 0.4932 N 0 0 0 0 0 0 0.8095 7.6411 -0.1292 C 0 0 0 0 0 0 -0.3760 7.9310 -0.3023 O 0 0 0 0 0 0 1.2612 6.4108 0.1399 N 0 0 0 0 0 0 0.4653 5.3225 0.2552 N 0 0 0 0 0 0 1.0305 4.1949 0.4987 C 0 0 0 0 0 0 0.2577 2.9563 0.6400 C 0 0 0 0 0 0 0.8096 1.7287 0.8965 C 0 0 0 0 0 0 -0.2218 0.8040 0.9610 N 0 0 0 0 0 0 -0.0830 -0.1805 1.1400 H 0 0 0 0 0 0 -1.4467 1.4109 0.7497 C 0 0 0 0 0 0 -1.1722 2.7969 0.5402 C 0 0 0 0 0 0 -2.2841 3.6422 0.2992 C 0 0 0 0 0 0 -3.5992 3.1336 0.2683 C 0 0 0 0 0 0 -3.8358 1.7620 0.4784 C 0 0 0 0 0 0 -2.7542 0.8957 0.7204 C 0 0 0 0 0 0 0.0309 8.9157 -4.8002 H 0 0 0 0 0 0 -1.6803 9.3319 -4.7350 H 0 0 0 0 0 0 -0.6279 10.1111 -5.9083 H 0 0 0 0 0 0 -1.0740 11.6716 -4.0529 H 0 0 0 0 0 0 0.6210 11.2552 -4.0960 H 0 0 0 0 0 0 0.2566 9.5196 -2.3546 H 0 0 0 0 0 0 -1.4186 9.9563 -2.1816 H 0 0 0 0 0 0 -1.7566 12.5070 -2.1335 H 0 0 0 0 0 0 -1.8308 12.0708 -0.4571 H 0 0 0 0 0 0 -0.0122 13.8010 0.0183 H 0 0 0 0 0 0 0.0676 14.1585 -1.6888 H 0 0 0 0 0 0 -2.3152 14.9565 -1.6379 H 0 0 0 0 0 0 -2.3999 14.5816 0.0830 H 0 0 0 0 0 0 -1.3109 15.8351 -0.4942 H 0 0 0 0 0 0 -0.3559 10.3167 0.3467 H 0 0 0 0 0 0 0.6447 11.7024 0.5427 H 0 0 0 0 0 0 5.7678 10.7563 0.6630 H 0 0 0 0 0 0 6.6059 12.2575 0.6869 H 0 0 0 0 0 0 2.2570 6.2719 0.2483 H 0 0 0 0 0 0 2.1145 4.1301 0.6074 H 0 0 0 0 0 0 1.8417 1.4369 1.0375 H 0 0 0 0 0 0 -2.1199 4.6966 0.1369 H 0 0 0 0 0 0 -4.4313 3.7987 0.0831 H 0 0 0 0 0 0 -4.8458 1.3760 0.4542 H 0 0 0 0 0 0 -2.9329 -0.1566 0.8822 H 0 0 0 0 0 0 -0.0588 11.4179 -1.4386 N 0 3 0 0 0 0 0.7160 11.9216 -1.8499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 7 59 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03633118 > 51.2901 > 7.69636e-05 > 1 $$$$ ZINC03633177 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -8.0335 5.4070 5.4912 C 0 0 0 0 0 0 -7.4118 5.0782 4.1264 C 0 0 0 0 0 0 -8.4883 4.7668 3.0729 C 0 0 0 0 0 0 -7.8585 4.3968 1.7186 C 0 0 0 0 0 0 -5.8426 3.5422 2.8428 C 0 0 0 0 0 0 -6.4301 3.8980 4.2198 C 0 0 0 0 0 0 -6.4179 2.7762 0.5395 C 0 0 0 0 0 0 -5.7197 1.4407 0.5999 C 0 0 0 0 0 0 -4.3868 1.1146 0.5999 C 0 0 0 0 0 0 -4.2690 -0.2741 0.6284 N 0 0 0 0 0 0 -5.4477 -0.8064 0.6571 N 0 0 0 0 0 0 -6.3541 0.2012 0.6458 N 0 0 0 0 0 0 -7.7432 -0.0749 0.7236 C 0 0 0 0 0 0 -8.3841 -1.2712 0.2660 C 0 0 0 0 0 0 -9.6686 -1.2004 0.4899 N 0 0 0 0 0 0 -9.8632 0.0489 1.0999 O 0 0 0 0 0 0 -8.6443 0.7325 1.2326 N 0 0 0 0 0 0 -7.8211 -2.3908 -0.3605 N 0 0 0 0 0 0 -3.2365 2.0641 0.6104 C 0 0 0 0 0 0 -3.4038 3.2637 0.8333 O 0 0 0 0 0 0 -2.0526 1.4934 0.3613 N 0 0 0 0 0 0 -0.8790 2.1705 0.3228 N 0 0 0 0 0 0 0.1901 1.4971 0.0843 C 0 0 0 0 0 0 1.5270 2.0611 0.0102 C 0 0 0 0 0 0 2.5445 1.2052 -0.2448 C 0 0 0 0 0 0 3.9866 1.5019 -0.3077 C 0 0 0 0 0 0 4.7725 0.8354 -1.2722 C 0 0 0 0 0 0 6.1528 1.0956 -1.3791 C 0 0 0 0 0 0 6.7623 2.0281 -0.5193 C 0 0 0 0 0 0 5.9889 2.6978 0.4470 C 0 0 0 0 0 0 4.6087 2.4363 0.5510 C 0 0 0 0 0 0 1.6738 3.5665 0.2158 C 0 0 0 0 0 0 -8.6088 4.5695 5.8884 H 0 0 0 0 0 0 -7.2663 5.6564 6.2259 H 0 0 0 0 0 0 -8.7047 6.2646 5.4246 H 0 0 0 0 0 0 -6.8566 5.9603 3.7998 H 0 0 0 0 0 0 -9.1433 5.6313 2.9470 H 0 0 0 0 0 0 -9.1285 3.9536 3.4206 H 0 0 0 0 0 0 -7.3314 5.2583 1.3031 H 0 0 0 0 0 0 -8.6545 4.1457 1.0150 H 0 0 0 0 0 0 -5.1851 2.6799 2.9578 H 0 0 0 0 0 0 -5.2207 4.3633 2.4800 H 0 0 0 0 0 0 -5.6190 4.1455 4.9077 H 0 0 0 0 0 0 -6.9309 3.0273 4.6472 H 0 0 0 0 0 0 -5.7709 3.5366 0.1001 H 0 0 0 0 0 0 -7.2549 2.6953 -0.1561 H 0 0 0 0 0 0 -6.8279 -2.5071 -0.5013 H 0 0 0 0 0 0 -8.4075 -3.1784 -0.6031 H 0 0 0 0 0 0 -2.0217 0.4942 0.2063 H 0 0 0 0 0 0 0.1490 0.4181 -0.0780 H 0 0 0 0 0 0 2.3233 0.1575 -0.3994 H 0 0 0 0 0 0 4.3181 0.1216 -1.9437 H 0 0 0 0 0 0 6.7442 0.5810 -2.1227 H 0 0 0 0 0 0 7.8212 2.2287 -0.6001 H 0 0 0 0 0 0 6.4549 3.4112 1.1112 H 0 0 0 0 0 0 4.0366 2.9486 1.3093 H 0 0 0 0 0 0 1.7981 3.7970 1.2740 H 0 0 0 0 0 0 2.5343 3.9561 -0.3285 H 0 0 0 0 0 0 0.8072 4.1187 -0.1500 H 0 0 0 0 0 0 -6.9203 3.2511 1.8569 N 0 3 0 0 0 0 -7.4713 2.4929 2.2372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 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 39 1 0 0 0 4 40 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 60 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 60 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03633177 > 57.2314 > 7.79914e-05 > 1 $$$$ ZINC03633212 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.0327 6.2364 -0.4931 C 0 0 0 0 0 0 -1.9022 4.7530 -0.1443 C 0 0 0 0 0 0 -0.5214 4.4603 0.0056 O 0 0 0 0 0 0 -0.1308 3.1841 0.3626 C 0 0 0 0 0 0 -1.0653 2.1273 0.5242 C 0 0 0 0 0 0 -0.6447 0.8339 0.8812 C 0 0 0 0 0 0 0.7190 0.5709 1.0826 C 0 0 0 0 0 0 1.6583 1.6051 0.9266 C 0 0 0 0 0 0 1.2545 2.9127 0.5699 C 0 0 0 0 0 0 2.3350 3.9175 0.4378 C 0 0 0 0 0 0 2.1406 5.1629 0.1824 N 0 0 0 0 0 0 3.2297 5.9617 0.0893 N 0 0 0 0 0 0 3.1787 7.2702 -0.1855 C 0 0 0 0 0 0 2.1441 7.9104 -0.3821 O 0 0 0 0 0 0 4.5141 7.9335 -0.2423 C 0 0 0 0 0 0 4.7557 9.2833 -0.2916 C 0 0 0 0 0 0 6.1428 9.3590 -0.3940 N 0 0 0 0 0 0 6.6968 8.1222 -0.3907 N 0 0 0 0 0 0 5.7350 7.2623 -0.3005 N 0 0 0 0 0 0 6.9536 10.5137 -0.5379 C 0 0 0 0 0 0 8.3226 10.6281 -0.1331 C 0 0 0 0 0 0 8.7697 11.8231 -0.4114 N 0 0 0 0 0 0 7.6846 12.4885 -1.0035 O 0 0 0 0 0 0 6.5619 11.6483 -1.0690 N 0 0 0 0 0 0 9.1404 9.6793 0.4944 N 0 0 0 0 0 0 3.8197 10.4637 -0.2338 C 0 0 0 0 0 0 2.7915 10.1660 -2.4874 C 0 0 0 0 0 0 2.6475 10.7972 -3.8835 C 0 0 0 0 0 0 1.9713 12.1766 -3.8118 C 0 0 0 0 0 0 2.7356 13.0708 -2.8210 C 0 0 0 0 0 0 2.8746 12.3945 -1.4458 C 0 0 0 0 0 0 1.8660 12.8283 -5.1980 C 0 0 0 0 0 0 -3.0781 6.5183 -0.6185 H 0 0 0 0 0 0 -1.6067 6.8587 0.2941 H 0 0 0 0 0 0 -1.5073 6.4646 -1.4205 H 0 0 0 0 0 0 -2.3372 4.1489 -0.9419 H 0 0 0 0 0 0 -2.4412 4.5450 0.7814 H 0 0 0 0 0 0 -2.1233 2.2786 0.3774 H 0 0 0 0 0 0 -1.3714 0.0424 0.9993 H 0 0 0 0 0 0 1.0440 -0.4230 1.3565 H 0 0 0 0 0 0 2.7026 1.3790 1.0877 H 0 0 0 0 0 0 3.3562 3.5570 0.5727 H 0 0 0 0 0 0 4.1342 5.5291 0.2186 H 0 0 0 0 0 0 8.8477 8.7299 0.6770 H 0 0 0 0 0 0 10.1061 9.9017 0.6958 H 0 0 0 0 0 0 2.8820 10.1968 0.2553 H 0 0 0 0 0 0 4.2605 11.2203 0.4175 H 0 0 0 0 0 0 3.3078 9.2110 -2.5898 H 0 0 0 0 0 0 1.8045 9.9455 -2.0754 H 0 0 0 0 0 0 2.0644 10.1322 -4.5238 H 0 0 0 0 0 0 3.6280 10.8846 -4.3553 H 0 0 0 0 0 0 0.9543 12.0401 -3.4373 H 0 0 0 0 0 0 2.2169 14.0249 -2.7079 H 0 0 0 0 0 0 3.7234 13.3116 -3.2190 H 0 0 0 0 0 0 1.8916 12.2785 -0.9846 H 0 0 0 0 0 0 3.4557 13.0444 -0.7888 H 0 0 0 0 0 0 2.8474 12.9985 -5.6428 H 0 0 0 0 0 0 1.2969 12.2026 -5.8873 H 0 0 0 0 0 0 1.3574 13.7922 -5.1451 H 0 0 0 0 0 0 3.5348 11.0672 -1.5634 N 0 3 0 0 0 0 4.4350 11.2466 -1.9881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 60 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03633212 > 61.6991 > 8.35224e-05 > 1 $$$$ ZINC03637109 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.0027 3.4933 3.6120 C 0 0 0 0 0 0 -0.0590 1.9748 3.3550 C 0 0 1 0 0 0 -1.1102 1.7035 3.2511 H 0 0 0 0 0 0 0.6295 1.6116 2.0436 C 0 0 0 0 0 0 1.6370 0.9069 1.9817 O 0 0 0 0 0 0 -0.0198 2.1331 0.9994 O 0 0 0 0 0 0 0.4726 1.8884 -0.3056 C 0 0 0 0 0 0 0.5213 1.1926 4.4309 N 0 0 1 0 0 0 -0.4544 0.5164 5.6382 P 0 0 1 0 0 0 0.2625 -0.2951 6.6588 O 0 0 0 0 0 0 -1.2504 1.8017 6.2222 O 0 0 0 0 0 0 -0.5954 2.6454 7.1457 C 0 0 0 0 0 0 -1.5456 3.7804 7.5542 C 0 0 2 0 0 0 -1.9050 4.2962 6.6630 H 0 0 0 0 0 0 -0.9028 4.7986 8.5306 C 0 0 0 0 0 0 -1.8110 4.8587 9.7872 C 0 0 1 0 0 0 -2.2934 5.8349 9.8525 H 0 0 0 0 0 0 -2.8802 3.8361 9.5078 C 0 0 0 0 0 0 -2.7383 3.2634 8.3146 C 0 0 0 0 0 0 -1.0906 4.6007 11.0278 N 0 0 0 0 0 0 -1.0029 5.4469 12.1148 C 0 0 0 0 0 0 -0.3062 5.0016 13.1268 N 0 0 0 0 0 0 0.1143 3.7490 12.7002 C 0 0 0 0 0 0 -0.3650 3.4748 11.3914 C 0 0 0 0 0 0 -0.1362 2.3379 10.6734 N 0 0 0 0 0 0 0.6146 1.4674 11.3537 C 0 0 0 0 0 0 1.1289 1.5953 12.5823 N 0 0 0 0 0 0 0.8971 2.7241 13.2827 C 0 0 0 0 0 0 1.4241 2.8215 14.5056 N 0 0 0 0 0 0 -1.5944 -0.2676 4.7833 O 0 0 0 0 0 0 -1.3500 -1.3275 3.9533 C 0 0 0 0 0 0 -1.7675 -1.2552 2.6087 C 0 0 0 0 0 0 -1.5208 -2.3281 1.7305 C 0 0 0 0 0 0 -0.8623 -3.4824 2.1967 C 0 0 0 0 0 0 -0.4546 -3.5640 3.5423 C 0 0 0 0 0 0 -0.7003 -2.4905 4.4203 C 0 0 0 0 0 0 -0.5873 3.7687 4.4886 H 0 0 0 0 0 0 1.0215 3.8334 3.7710 H 0 0 0 0 0 0 -0.4110 4.0580 2.7725 H 0 0 0 0 0 0 0.4821 0.8194 -0.5227 H 0 0 0 0 0 0 1.4867 2.2749 -0.4166 H 0 0 0 0 0 0 -0.1628 2.3807 -1.0415 H 0 0 0 0 0 0 1.2470 0.5718 4.0736 H 0 0 0 0 0 0 -0.2851 2.0614 8.0131 H 0 0 0 0 0 0 0.3106 3.0480 6.6909 H 0 0 0 0 0 0 0.1145 4.4998 8.7886 H 0 0 0 0 0 0 -0.8248 5.7807 8.0631 H 0 0 0 0 0 0 -3.6620 3.6078 10.2176 H 0 0 0 0 0 0 -3.3842 2.4985 7.9077 H 0 0 0 0 0 0 -1.4775 6.4182 12.1355 H 0 0 0 0 0 0 0.8353 0.5388 10.8430 H 0 0 0 0 0 0 1.2540 3.6633 15.0355 H 0 0 0 0 0 0 1.9725 2.0604 14.8711 H 0 0 0 0 0 0 -2.2725 -0.3706 2.2485 H 0 0 0 0 0 0 -1.8375 -2.2654 0.6996 H 0 0 0 0 0 0 -0.6727 -4.3064 1.5237 H 0 0 0 0 0 0 0.0467 -4.4504 3.9033 H 0 0 0 0 0 0 -0.3868 -2.5645 5.4526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03637109 > 2_S_8_4_1_3 > 9_R_30_11_10_8 > 13_R_12_19_15_14 > 16_S_20_18_15_17 > -47.7958 > 0.000111686 > 1 > 2_S_8_4_1_3 > 8_S_9_2_43 > 9_R_30_11_10_8 > 13_R_12_19_15_14 > 16_S_20_18_15_17 $$$$ ZINC03640529 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.4632 11.8799 0.9680 C 0 0 0 0 0 0 -4.0857 10.7518 2.4342 C 0 0 0 0 0 0 -4.4151 10.7471 -0.0327 C 0 0 0 0 0 0 -5.2897 9.5127 -0.0702 C 0 0 0 0 0 0 -4.9703 8.1762 -0.0245 C 0 0 0 0 0 0 -6.1429 7.4309 -0.1158 N 0 0 0 0 0 0 -7.1502 8.2297 -0.2435 N 0 0 0 0 0 0 -6.6778 9.5004 -0.2233 N 0 0 0 0 0 0 -7.5801 10.5853 -0.3841 C 0 0 0 0 0 0 -8.9271 10.6064 0.1030 C 0 0 0 0 0 0 -9.4878 11.7518 -0.1750 N 0 0 0 0 0 0 -8.5008 12.4783 -0.8588 O 0 0 0 0 0 0 -7.3188 11.7285 -0.9696 N 0 0 0 0 0 0 -9.6192 9.6228 0.8235 N 0 0 0 0 0 0 -3.6090 7.5859 0.1317 C 0 0 0 0 0 0 -2.6465 8.2954 0.4418 O 0 0 0 0 0 0 -3.5480 6.2679 -0.0904 N 0 0 0 0 0 0 -2.4072 5.5447 -0.0119 N 0 0 0 0 0 0 -2.4744 4.2790 -0.2333 C 0 0 0 0 0 0 -1.2979 3.3829 -0.1828 C 0 0 0 0 0 0 -1.5450 1.9977 -0.0502 C 0 0 0 0 0 0 -0.4826 1.0783 0.0306 C 0 0 0 0 0 0 0.8451 1.5353 -0.0269 C 0 0 0 0 0 0 1.1084 2.9097 -0.1696 C 0 0 0 0 0 0 0.0477 3.8434 -0.2480 C 0 0 0 0 0 0 0.3023 5.1816 -0.4354 O 0 0 0 0 0 0 1.3635 5.7567 0.3117 C 0 0 0 0 0 0 1.1837 7.2603 0.4153 C 0 0 0 0 0 0 0.6837 7.9862 -0.6867 C 0 0 0 0 0 0 0.4866 9.3771 -0.5905 C 0 0 0 0 0 0 0.7903 10.0472 0.6088 C 0 0 0 0 0 0 1.3103 9.3325 1.7045 C 0 0 0 0 0 0 1.5107 7.9408 1.6074 C 0 0 0 0 0 0 0.5595 11.3770 0.7141 F 0 0 0 0 0 0 -2.9474 12.8566 1.0171 H 0 0 0 0 0 0 -1.7210 11.8311 1.7662 H 0 0 0 0 0 0 -1.9266 11.8144 0.0201 H 0 0 0 0 0 0 -4.7142 9.8689 2.5583 H 0 0 0 0 0 0 -3.3307 10.7186 3.2214 H 0 0 0 0 0 0 -4.7054 11.6352 2.5962 H 0 0 0 0 0 0 -3.8637 10.8013 -0.9734 H 0 0 0 0 0 0 -5.0059 11.6594 0.0212 H 0 0 0 0 0 0 -9.2952 8.6670 0.8560 H 0 0 0 0 0 0 -10.6084 9.7581 0.9844 H 0 0 0 0 0 0 -4.3978 5.7734 -0.3289 H 0 0 0 0 0 0 -3.4392 3.8197 -0.4550 H 0 0 0 0 0 0 -2.5582 1.6253 0.0005 H 0 0 0 0 0 0 -0.6858 0.0216 0.1352 H 0 0 0 0 0 0 1.6628 0.8305 0.0276 H 0 0 0 0 0 0 2.1356 3.2346 -0.2390 H 0 0 0 0 0 0 1.4020 5.3270 1.3147 H 0 0 0 0 0 0 2.3172 5.5527 -0.1763 H 0 0 0 0 0 0 0.4372 7.4687 -1.6031 H 0 0 0 0 0 0 0.0998 9.9257 -1.4357 H 0 0 0 0 0 0 1.5539 9.8513 2.6200 H 0 0 0 0 0 0 1.9051 7.3957 2.4531 H 0 0 0 0 0 0 -3.4471 10.7800 1.0959 N 0 3 0 0 0 0 -2.9106 9.9129 1.0053 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 57 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 57 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03640529 > 49.002 > 0.00010712 > 1 $$$$ ZINC03640563 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.2923 2.9129 4.5389 C 0 0 0 0 0 0 -5.5050 2.6887 3.6287 C 0 0 0 0 0 0 -5.8319 3.9284 2.7763 C 0 0 0 0 0 0 -7.9940 4.8225 1.9486 C 0 0 0 0 0 0 -8.8316 4.7939 3.2414 C 0 0 0 0 0 0 -9.8718 5.9194 3.2875 C 0 0 0 0 0 0 -6.6633 3.3414 0.4884 C 0 0 0 0 0 0 -5.8573 2.0726 0.3539 C 0 0 0 0 0 0 -4.5325 1.8616 0.0598 C 0 0 0 0 0 0 -4.2981 0.4871 0.0338 N 0 0 0 0 0 0 -5.3955 -0.1443 0.2950 N 0 0 0 0 0 0 -6.3642 0.7815 0.4951 N 0 0 0 0 0 0 -7.6787 0.3818 0.8483 C 0 0 0 0 0 0 -8.2977 -0.8598 0.4921 C 0 0 0 0 0 0 -9.5082 -0.9085 0.9795 N 0 0 0 0 0 0 -9.6763 0.3083 1.6589 O 0 0 0 0 0 0 -8.5190 1.0964 1.5599 N 0 0 0 0 0 0 -7.7857 -1.9139 -0.2754 N 0 0 0 0 0 0 -3.4834 2.8981 -0.1731 C 0 0 0 0 0 0 -3.7062 4.0930 0.0206 O 0 0 0 0 0 0 -2.3146 2.4041 -0.5973 N 0 0 0 0 0 0 -1.2219 3.1615 -0.8612 N 0 0 0 0 0 0 -0.1603 2.5566 -1.2613 C 0 0 0 0 0 0 1.0964 3.2106 -1.5836 C 0 0 0 0 0 0 2.1187 2.4191 -1.9853 C 0 0 0 0 0 0 3.5014 2.8146 -2.3066 C 0 0 0 0 0 0 4.1605 2.1639 -3.3717 C 0 0 0 0 0 0 5.4778 2.5167 -3.7246 C 0 0 0 0 0 0 6.1509 3.5271 -3.0130 C 0 0 0 0 0 0 5.5042 4.1819 -1.9484 C 0 0 0 0 0 0 4.1866 3.8277 -1.5983 C 0 0 0 0 0 0 1.1588 4.7302 -1.4526 C 0 0 0 0 0 0 -3.3951 3.1404 3.9610 H 0 0 0 0 0 0 -4.4581 3.7365 5.2349 H 0 0 0 0 0 0 -4.0800 2.0226 5.1329 H 0 0 0 0 0 0 -6.3643 2.4231 4.2469 H 0 0 0 0 0 0 -5.3006 1.8235 2.9986 H 0 0 0 0 0 0 -4.9643 4.2362 2.1941 H 0 0 0 0 0 0 -6.0142 4.7619 3.4564 H 0 0 0 0 0 0 -7.4808 5.7799 1.8347 H 0 0 0 0 0 0 -8.6870 4.7506 1.1081 H 0 0 0 0 0 0 -9.3497 3.8370 3.3289 H 0 0 0 0 0 0 -8.1953 4.8786 4.1232 H 0 0 0 0 0 0 -9.4016 6.9030 3.2471 H 0 0 0 0 0 0 -10.5762 5.8514 2.4571 H 0 0 0 0 0 0 -10.4528 5.8748 4.2101 H 0 0 0 0 0 0 -6.1593 4.1822 0.0117 H 0 0 0 0 0 0 -7.5822 3.2136 -0.0863 H 0 0 0 0 0 0 -6.8399 -1.9351 -0.6293 H 0 0 0 0 0 0 -8.3422 -2.7455 -0.4228 H 0 0 0 0 0 0 -2.2314 1.4033 -0.7190 H 0 0 0 0 0 0 -0.1445 1.4714 -1.3810 H 0 0 0 0 0 0 1.9562 1.3527 -2.0672 H 0 0 0 0 0 0 3.6549 1.3909 -3.9317 H 0 0 0 0 0 0 5.9717 2.0133 -4.5433 H 0 0 0 0 0 0 7.1616 3.7987 -3.2826 H 0 0 0 0 0 0 6.0199 4.9553 -1.3977 H 0 0 0 0 0 0 3.7143 4.3310 -0.7686 H 0 0 0 0 0 0 1.4439 5.0147 -0.4396 H 0 0 0 0 0 0 1.8804 5.1562 -2.1498 H 0 0 0 0 0 0 0.2020 5.2026 -1.6788 H 0 0 0 0 0 0 -7.0122 3.7061 1.8924 N 0 3 0 0 0 0 -7.5119 2.9075 2.2624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 62 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 62 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 62 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03640563 > 55.436 > 5.47347e-05 > 1 $$$$ ZINC03643930 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.0715 2.5929 6.0361 C 0 0 0 0 0 0 1.2709 3.3165 6.0720 C 0 0 0 0 0 0 1.5708 4.4553 5.3827 C 0 0 0 0 0 0 2.8123 5.0572 5.5822 N 0 0 0 0 0 0 3.7356 4.9711 6.7079 C 0 0 2 0 0 0 3.3844 5.4910 7.6017 H 0 0 0 0 0 0 4.7506 5.7720 5.8863 C 0 0 2 0 0 0 4.9044 6.7898 6.2484 H 0 0 0 0 0 0 3.7420 5.6218 4.7397 C 0 0 0 0 0 0 3.7665 5.7946 3.5402 O 0 0 0 0 0 0 5.9651 5.0030 5.6298 N 0 0 0 0 0 0 6.9292 5.4183 4.8033 C 0 0 0 0 0 0 7.0065 6.5757 4.3994 O 0 0 0 0 0 0 7.9785 4.4152 4.2983 C 0 0 1 0 0 0 8.7122 4.2597 5.0912 H 0 0 0 0 0 0 7.2785 3.1449 3.9302 C 0 0 0 0 0 0 6.1914 3.1041 3.0157 C 0 0 0 0 0 0 5.5513 1.8940 2.6904 C 0 0 0 0 0 0 5.9915 0.6897 3.2636 C 0 0 0 0 0 0 7.0715 0.7015 4.1619 C 0 0 0 0 0 0 7.7058 1.9155 4.4868 C 0 0 0 0 0 0 9.4302 4.4182 2.8294 H 0 0 0 0 0 0 7.9587 5.0555 2.3891 H 0 0 0 0 0 0 3.9756 3.1859 7.0034 S 0 0 0 0 0 0 2.2341 2.6497 7.0623 C 0 0 0 0 0 0 0.6583 5.1478 4.4289 C 0 0 0 0 0 0 0.6751 6.3709 4.2687 O 0 0 0 0 0 0 -0.1503 4.3038 3.7528 O 0 0 0 0 0 0 -1.0965 4.9194 2.9311 C 0 0 0 0 0 0 -1.9981 3.9961 2.4000 O 0 0 0 0 0 0 -2.9759 3.5783 3.2453 C 0 0 0 0 0 0 -3.1313 3.9656 4.4059 O 0 0 0 0 0 0 -3.9093 2.5258 2.6047 C 0 0 0 0 0 0 -5.0033 2.0930 3.6057 C 0 0 0 0 0 0 -3.0817 1.2874 2.2025 C 0 0 0 0 0 0 -4.5847 3.1291 1.3557 C 0 0 0 0 0 0 -0.2708 2.0951 6.9857 H 0 0 0 0 0 0 -0.9094 3.2703 5.8733 H 0 0 0 0 0 0 -0.0764 1.8345 5.2527 H 0 0 0 0 0 0 5.9136 4.0268 5.8994 H 0 0 0 0 0 0 5.8062 4.0086 2.5620 H 0 0 0 0 0 0 4.7154 1.8874 2.0033 H 0 0 0 0 0 0 5.4995 -0.2417 3.0170 H 0 0 0 0 0 0 7.4092 -0.2260 4.6048 H 0 0 0 0 0 0 8.5297 1.8837 5.1870 H 0 0 0 0 0 0 2.2158 1.5696 6.9107 H 0 0 0 0 0 0 1.8576 2.8304 8.0699 H 0 0 0 0 0 0 -0.5780 5.3991 2.0999 H 0 0 0 0 0 0 -1.6355 5.6991 3.4780 H 0 0 0 0 0 0 -4.5716 1.6545 4.5067 H 0 0 0 0 0 0 -5.6171 2.9393 3.9182 H 0 0 0 0 0 0 -5.6720 1.3500 3.1704 H 0 0 0 0 0 0 -3.7173 0.5062 1.7845 H 0 0 0 0 0 0 -2.3292 1.5278 1.4503 H 0 0 0 0 0 0 -2.5623 0.8606 3.0618 H 0 0 0 0 0 0 -5.1495 4.0289 1.6046 H 0 0 0 0 0 0 -3.8574 3.4001 0.5892 H 0 0 0 0 0 0 -5.2814 2.4230 0.9030 H 0 0 0 0 0 0 8.6491 4.9822 3.1211 N 0 3 0 0 0 0 8.9218 5.9238 3.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 59 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 59 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03643930 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_R_59_12_16_15 > -43.9264 > 6.364e-05 > 1 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_R_59_12_16_15 $$$$ ZINC03670321 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 4.1336 0.2998 -7.2435 C 0 0 0 0 0 0 3.2930 1.8665 -5.4952 C 0 0 0 0 0 0 2.3761 0.8109 -4.8271 C 0 0 0 0 0 0 1.2062 1.4099 -4.0115 C 0 0 0 0 0 0 1.6345 2.0180 -2.7553 N 0 0 0 0 0 0 2.0322 3.2888 -2.5986 C 0 0 0 0 0 0 2.0823 4.0790 -3.5444 O 0 0 0 0 0 0 2.5106 3.7337 -1.1957 C 0 0 1 0 0 0 1.2897 3.7598 -0.2789 C 0 0 0 0 0 0 0.1918 4.6187 -0.5188 C 0 0 0 0 0 0 -0.9174 4.6103 0.3496 C 0 0 0 0 0 0 -0.9316 3.7523 1.4663 C 0 0 0 0 0 0 0.1663 2.9086 1.7210 C 0 0 0 0 0 0 1.2730 2.9223 0.8484 C 0 0 0 0 0 0 2.3862 2.1048 1.1036 N 0 0 0 0 0 0 3.5095 2.0352 0.3790 C 0 0 0 0 0 0 4.3863 1.2437 0.7150 O 0 0 0 0 0 0 3.5800 2.7935 -0.7499 N 0 0 0 0 0 0 4.7627 2.6903 -1.5497 C 0 0 0 0 0 0 5.7334 3.7152 -1.5408 C 0 0 0 0 0 0 6.8811 3.6097 -2.3491 C 0 0 0 0 0 0 7.0596 2.4896 -3.1835 C 0 0 0 0 0 0 6.0898 1.4641 -3.2067 C 0 0 0 0 0 0 4.9573 1.5611 -2.3775 C 0 0 0 0 0 0 6.1953 0.3930 -4.0569 O 0 0 0 0 0 0 7.3058 -0.4496 -3.7676 C 0 0 0 0 0 0 3.0179 5.0482 -1.3296 O 0 0 0 0 0 0 5.3226 2.4326 -6.7386 C 0 0 0 0 0 0 6.5149 1.9659 -7.5591 C 0 0 0 0 0 0 7.6822 1.4958 -6.9209 C 0 0 0 0 0 0 8.7778 1.0494 -7.6841 C 0 0 0 0 0 0 8.7140 1.0751 -9.0898 C 0 0 0 0 0 0 7.5566 1.5525 -9.7327 C 0 0 0 0 0 0 6.4600 1.9993 -8.9707 C 0 0 0 0 0 0 3.5121 0.7277 -8.0316 H 0 0 0 0 0 0 5.0221 -0.1280 -7.7093 H 0 0 0 0 0 0 3.6040 -0.5483 -6.8115 H 0 0 0 0 0 0 2.6976 2.4807 -6.1736 H 0 0 0 0 0 0 3.6786 2.5422 -4.7339 H 0 0 0 0 0 0 2.9580 0.1373 -4.1974 H 0 0 0 0 0 0 1.9215 0.1862 -5.5960 H 0 0 0 0 0 0 0.4996 0.6171 -3.7607 H 0 0 0 0 0 0 0.6430 2.1286 -4.6114 H 0 0 0 0 0 0 1.5570 1.4672 -1.9105 H 0 0 0 0 0 0 0.1989 5.2907 -1.3652 H 0 0 0 0 0 0 -1.7548 5.2690 0.1651 H 0 0 0 0 0 0 -1.7801 3.7523 2.1361 H 0 0 0 0 0 0 0.1520 2.2673 2.5911 H 0 0 0 0 0 0 2.3753 1.5348 1.9360 H 0 0 0 0 0 0 5.6025 4.5823 -0.9065 H 0 0 0 0 0 0 7.6251 4.3937 -2.3253 H 0 0 0 0 0 0 7.9467 2.4333 -3.7969 H 0 0 0 0 0 0 4.2325 0.7615 -2.3696 H 0 0 0 0 0 0 7.2796 -0.7934 -2.7319 H 0 0 0 0 0 0 7.2767 -1.3294 -4.4104 H 0 0 0 0 0 0 8.2577 0.0542 -3.9394 H 0 0 0 0 0 0 2.6874 5.3483 -2.1707 H 0 0 0 0 0 0 4.7155 3.1002 -7.3532 H 0 0 0 0 0 0 5.6898 3.0369 -5.9066 H 0 0 0 0 0 0 7.7568 1.4784 -5.8458 H 0 0 0 0 0 0 9.6742 0.6929 -7.1952 H 0 0 0 0 0 0 9.5579 0.7377 -9.6762 H 0 0 0 0 0 0 7.5166 1.5809 -10.8132 H 0 0 0 0 0 0 5.5841 2.3691 -9.4855 H 0 0 0 0 0 0 4.4788 1.3197 -6.2153 N 0 3 2 0 0 0 5.0594 0.8539 -5.5226 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 65 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 65 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03670321 > 8_S_27_18_6_9 > 65_R_28_2_1_66 > 19.8921 > 9.07084e-05 > 1 > 8_S_27_18_6_9 > 65_R_28_2_1_66 $$$$ ZINC03670334 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -2.0413 1.2805 3.8660 C 0 0 0 0 0 0 -2.0697 2.5007 4.5960 O 0 0 0 0 0 0 -1.8781 3.6686 3.8923 C 0 0 0 0 0 0 -1.9965 3.7768 2.4863 C 0 0 0 0 0 0 -1.8435 5.0251 1.8542 C 0 0 0 0 0 0 -1.5753 6.1867 2.6112 C 0 0 0 0 0 0 -1.4335 6.0803 4.0166 C 0 0 0 0 0 0 -1.5841 4.8235 4.6416 C 0 0 0 0 0 0 -1.2308 7.2160 4.7639 O 0 0 0 0 0 0 -0.0944 7.1658 5.6168 C 0 0 0 0 0 0 -1.4807 7.4700 1.9772 N 0 0 0 0 0 0 -0.2755 8.1020 2.0081 C 0 0 0 0 0 0 0.7680 7.5646 2.3751 O 0 0 0 0 0 0 -0.2581 9.4045 1.6982 N 0 0 0 0 0 0 -1.3256 10.1518 1.1741 C 0 0 0 0 0 0 -1.1510 11.5148 0.8607 C 0 0 0 0 0 0 -2.2153 12.2411 0.2934 C 0 0 0 0 0 0 -3.4426 11.6027 0.0303 C 0 0 0 0 0 0 -3.6103 10.2399 0.3458 C 0 0 0 0 0 0 -2.5535 9.5105 0.9401 C 0 0 0 0 0 0 -2.6886 8.0309 1.3013 C 0 0 2 0 0 0 -3.9241 7.8726 2.2213 C 0 0 0 0 0 0 -4.9130 7.2590 1.8103 O 0 0 0 0 0 0 -3.8592 8.3508 3.4721 N 0 0 0 0 0 0 -4.8592 8.0744 4.4971 C 0 0 0 0 0 0 -4.6726 6.6458 5.0466 C 0 0 0 0 0 0 -5.8348 6.1487 5.9233 C 0 0 0 0 0 0 -5.4718 3.7405 5.3941 C 0 0 0 0 0 0 -5.5716 2.2769 5.8673 C 0 0 0 0 0 0 -7.0188 1.7575 5.9108 C 0 0 0 0 0 0 -7.8594 2.3164 7.0663 C 0 0 0 0 0 0 -7.8842 3.8515 7.1466 C 0 0 0 0 0 0 -6.5311 4.4457 7.5851 C 0 0 0 0 0 0 -2.9724 7.3043 0.1211 O 0 0 0 0 0 0 -2.0524 0.4423 4.5627 H 0 0 0 0 0 0 -1.1359 1.1943 3.2628 H 0 0 0 0 0 0 -2.9144 1.1822 3.2199 H 0 0 0 0 0 0 -2.2122 2.9197 1.8660 H 0 0 0 0 0 0 -1.9331 5.0852 0.7786 H 0 0 0 0 0 0 -1.4895 4.7381 5.7128 H 0 0 0 0 0 0 -0.2866 6.5662 6.5066 H 0 0 0 0 0 0 0.7778 6.7597 5.1008 H 0 0 0 0 0 0 0.1578 8.1743 5.9443 H 0 0 0 0 0 0 0.6442 9.8490 1.7671 H 0 0 0 0 0 0 -0.2057 12.0082 1.0372 H 0 0 0 0 0 0 -2.0848 13.2845 0.0435 H 0 0 0 0 0 0 -4.2524 12.1569 -0.4236 H 0 0 0 0 0 0 -4.5511 9.7563 0.1243 H 0 0 0 0 0 0 -3.0108 8.8369 3.7328 H 0 0 0 0 0 0 -4.7642 8.8113 5.2957 H 0 0 0 0 0 0 -5.8578 8.2012 4.0724 H 0 0 0 0 0 0 -4.5490 5.9705 4.1997 H 0 0 0 0 0 0 -3.7414 6.6071 5.6126 H 0 0 0 0 0 0 -5.9599 6.8554 6.7455 H 0 0 0 0 0 0 -6.7674 6.1689 5.3558 H 0 0 0 0 0 0 -6.2011 3.9182 4.6012 H 0 0 0 0 0 0 -4.4945 3.8670 4.9293 H 0 0 0 0 0 0 -5.0531 2.1112 6.8126 H 0 0 0 0 0 0 -5.0361 1.6621 5.1410 H 0 0 0 0 0 0 -7.0006 0.6693 5.9974 H 0 0 0 0 0 0 -7.5161 1.9606 4.9606 H 0 0 0 0 0 0 -7.5073 1.9002 8.0120 H 0 0 0 0 0 0 -8.8822 1.9508 6.9555 H 0 0 0 0 0 0 -8.6286 4.1198 7.8987 H 0 0 0 0 0 0 -8.2437 4.2915 6.2152 H 0 0 0 0 0 0 -6.0309 3.7565 8.2676 H 0 0 0 0 0 0 -6.7100 5.3380 8.1875 H 0 0 0 0 0 0 -3.9075 7.1279 0.1785 H 0 0 0 0 0 0 -5.6041 4.7765 6.4639 N 0 3 0 0 0 0 -4.6943 4.8139 6.9037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 69 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 69 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 33 69 1 0 0 0 34 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03670334 > 21_S_34_11_22_20 > 34.2191 > 9.49812e-05 > 1 > 21_S_34_11_22_20 $$$$ ZINC03670360 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 9.6445 4.7535 3.8137 C 0 0 0 0 0 0 8.4661 4.8241 2.8413 C 0 0 0 0 0 0 7.6500 3.6785 3.0480 O 0 0 0 0 0 0 6.6186 3.4550 2.1655 C 0 0 0 0 0 0 6.0623 2.1629 2.1468 C 0 0 0 0 0 0 4.9358 1.8761 1.3538 C 0 0 0 0 0 0 4.3385 2.8801 0.5510 C 0 0 0 0 0 0 4.9462 4.1582 0.5192 C 0 0 0 0 0 0 6.0681 4.4467 1.3199 C 0 0 0 0 0 0 3.0919 2.6224 -0.1329 N 0 0 0 0 0 0 3.0021 1.5135 -0.9224 C 0 0 0 0 0 0 3.9694 0.8354 -1.2574 O 0 0 0 0 0 0 1.7762 1.0843 -1.2462 N 0 0 0 0 0 0 0.5634 1.7426 -0.9899 C 0 0 0 0 0 0 -0.6575 1.1613 -1.3868 C 0 0 0 0 0 0 -1.8627 1.8549 -1.1673 C 0 0 0 0 0 0 -1.8430 3.1288 -0.5677 C 0 0 0 0 0 0 -0.6186 3.7044 -0.1750 C 0 0 0 0 0 0 0.5945 2.9999 -0.3653 C 0 0 0 0 0 0 1.9500 3.5820 0.0369 C 0 0 1 0 0 0 1.8575 4.0344 1.5180 C 0 0 0 0 0 0 1.9146 5.2343 1.7975 O 0 0 0 0 0 0 1.8155 3.1009 2.4799 N 0 0 0 0 0 0 2.0543 3.4048 3.8883 C 0 0 0 0 0 0 3.5480 3.7578 4.1057 C 0 0 0 0 0 0 3.3428 5.4843 5.8659 C 0 0 0 0 0 0 5.3834 4.0932 5.6952 C 0 0 0 0 0 0 5.7390 4.1556 7.1680 C 0 0 0 0 0 0 6.2212 5.3562 7.7343 C 0 0 0 0 0 0 6.5354 5.4136 9.1056 C 0 0 0 0 0 0 6.3745 4.2726 9.9140 C 0 0 0 0 0 0 5.9048 3.0710 9.3512 C 0 0 0 0 0 0 5.5889 3.0100 7.9803 C 0 0 0 0 0 0 2.1735 4.7477 -0.7312 O 0 0 0 0 0 0 10.2380 3.8549 3.6419 H 0 0 0 0 0 0 10.3036 5.6134 3.6908 H 0 0 0 0 0 0 9.3044 4.7374 4.8491 H 0 0 0 0 0 0 8.8354 4.8518 1.8143 H 0 0 0 0 0 0 7.8984 5.7372 3.0242 H 0 0 0 0 0 0 6.4991 1.3841 2.7558 H 0 0 0 0 0 0 4.5261 0.8758 1.3785 H 0 0 0 0 0 0 4.5502 4.9424 -0.1095 H 0 0 0 0 0 0 6.4779 5.4447 1.2744 H 0 0 0 0 0 0 1.7507 0.2402 -1.7981 H 0 0 0 0 0 0 -0.6813 0.1955 -1.8718 H 0 0 0 0 0 0 -2.8015 1.4182 -1.4779 H 0 0 0 0 0 0 -2.7679 3.6695 -0.4218 H 0 0 0 0 0 0 -0.6175 4.6921 0.2638 H 0 0 0 0 0 0 1.7125 2.1391 2.1838 H 0 0 0 0 0 0 1.3912 4.2203 4.1813 H 0 0 0 0 0 0 1.7697 2.5380 4.4862 H 0 0 0 0 0 0 4.1178 2.8667 3.8483 H 0 0 0 0 0 0 3.8776 4.5416 3.4210 H 0 0 0 0 0 0 2.2572 5.5028 5.7754 H 0 0 0 0 0 0 3.5654 5.7345 6.9039 H 0 0 0 0 0 0 3.7435 6.2809 5.2364 H 0 0 0 0 0 0 5.7883 3.1578 5.3032 H 0 0 0 0 0 0 5.8869 4.8918 5.1459 H 0 0 0 0 0 0 6.3609 6.2414 7.1293 H 0 0 0 0 0 0 6.9081 6.3308 9.5412 H 0 0 0 0 0 0 6.6227 4.3165 10.9659 H 0 0 0 0 0 0 5.7972 2.1943 9.9755 H 0 0 0 0 0 0 5.2451 2.0719 7.5676 H 0 0 0 0 0 0 1.9253 5.4685 -0.1608 H 0 0 0 0 0 0 3.9106 4.1623 5.4877 N 0 3 2 0 0 0 3.5205 3.4778 6.1204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 65 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 65 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 27 65 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03670360 > 20_R_34_10_21_19 > 65_R_25_27_26_66 > 12.9722 > 5.69863e-05 > 1 > 20_R_34_10_21_19 > 65_R_25_27_26_66 $$$$ ZINC03671448 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.8811 10.4888 0.9915 C 0 0 0 0 0 0 -6.4887 9.5981 2.1877 C 0 0 0 0 0 0 -7.6522 8.6401 2.4962 C 0 0 0 0 0 0 -6.2085 10.4595 3.4357 C 0 0 0 0 0 0 -5.3243 8.7691 1.8571 N 0 0 0 0 0 0 -4.0857 9.1626 1.5168 C 0 0 0 0 0 0 -3.7370 10.3382 1.4405 O 0 0 0 0 0 0 -3.0702 8.0619 1.2243 C 0 0 0 0 0 0 -2.4476 8.2084 -0.1800 C 0 0 0 0 0 0 -1.0910 7.6670 -0.2470 N 0 0 0 0 0 0 -0.1238 8.3939 -0.9622 C 0 0 0 0 0 0 0.5299 7.9732 -2.0012 N 0 0 0 0 0 0 1.5879 9.1286 -2.5706 S 0 0 0 0 0 0 1.1536 9.6317 -3.8820 O 0 0 0 0 0 0 2.9788 8.7049 -2.3510 O 0 0 0 0 0 0 1.1802 10.3240 -1.3574 C 0 0 0 0 0 0 0.2202 9.7800 -0.5209 C 0 0 0 0 0 0 -0.2602 10.5345 0.5708 C 0 0 0 0 0 0 0.2453 11.8416 0.7651 C 0 0 0 0 0 0 1.2219 12.3799 -0.1092 C 0 0 0 0 0 0 1.7086 11.6138 -1.1921 C 0 0 0 0 0 0 -1.0648 6.3341 -0.0528 N 0 0 0 0 0 0 0.0305 5.7072 0.2255 C 0 0 0 0 0 0 0.0741 4.2492 0.4119 C 0 0 0 0 0 0 -1.0782 3.4456 0.2552 C 0 0 0 0 0 0 -1.0036 2.0521 0.4390 C 0 0 0 0 0 0 0.2229 1.4519 0.7818 C 0 0 0 0 0 0 1.3874 2.2377 0.9433 C 0 0 0 0 0 0 1.2990 3.6369 0.7537 C 0 0 0 0 0 0 2.6739 1.6095 1.3060 N 0 3 0 0 0 0 2.7062 0.3901 1.4364 O 0 0 0 0 0 0 3.6481 2.3375 1.4663 O 0 5 0 0 0 0 -7.0543 9.8988 0.0910 H 0 0 0 0 0 0 -7.7945 11.0478 1.1978 H 0 0 0 0 0 0 -6.1076 11.2217 0.7588 H 0 0 0 0 0 0 -7.4233 7.9866 3.3392 H 0 0 0 0 0 0 -8.5589 9.1902 2.7523 H 0 0 0 0 0 0 -7.8907 8.0073 1.6402 H 0 0 0 0 0 0 -5.4204 11.1917 3.2560 H 0 0 0 0 0 0 -7.0954 11.0173 3.7380 H 0 0 0 0 0 0 -5.9003 9.8484 4.2845 H 0 0 0 0 0 0 -5.4770 7.7734 1.8851 H 0 0 0 0 0 0 -3.5044 7.0695 1.3475 H 0 0 0 0 0 0 -2.2935 8.1536 1.9844 H 0 0 0 0 0 0 -2.4570 9.2537 -0.4947 H 0 0 0 0 0 0 -3.0699 7.6883 -0.9096 H 0 0 0 0 0 0 -1.0030 10.1372 1.2467 H 0 0 0 0 0 0 -0.1213 12.4359 1.5908 H 0 0 0 0 0 0 1.5981 13.3800 0.0543 H 0 0 0 0 0 0 2.4579 11.9902 -1.8731 H 0 0 0 0 0 0 0.9671 6.2571 0.3334 H 0 0 0 0 0 0 -2.0259 3.8921 -0.0121 H 0 0 0 0 0 0 -1.8876 1.4429 0.3147 H 0 0 0 0 0 0 0.2696 0.3807 0.9204 H 0 0 0 0 0 0 2.1861 4.2436 0.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03671448 > 25.3741 > 9.35436e-05 > 1 $$$$ ZINC03672559 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.0251 2.7417 5.6181 C 0 0 0 0 0 0 -1.6270 2.4001 6.1049 C 0 0 0 0 0 0 -1.3233 2.5393 7.4744 C 0 0 0 0 0 0 -0.0368 2.2310 7.9502 C 0 0 0 0 0 0 0.9491 1.7682 7.0608 C 0 0 0 0 0 0 0.6616 1.6166 5.6885 C 0 0 0 0 0 0 -0.6278 1.9611 5.2014 C 0 0 0 0 0 0 -0.9832 1.7957 3.8402 N 0 0 0 0 0 0 -0.4798 2.4628 2.7867 C 0 0 0 0 0 0 0.4547 3.2558 2.8954 O 0 0 0 0 0 0 -1.0763 2.1901 1.3736 C 0 0 0 0 0 0 0.0736 1.6668 0.4437 C 0 0 0 0 0 0 -0.3601 1.4849 -1.0257 C 0 0 0 0 0 0 -0.8470 2.8129 -1.6210 C 0 0 0 0 0 0 -1.9292 3.4535 -0.7418 C 0 0 0 0 0 0 -1.4536 3.5689 0.7216 C 0 0 0 0 0 0 -2.2375 1.2280 1.4344 N 0 0 0 0 0 0 -1.8948 -0.2175 1.5322 C 0 0 0 0 0 0 -2.6882 -1.0246 2.5178 C 0 0 0 0 0 0 -3.2787 -2.2563 2.4718 C 0 0 0 0 0 0 -3.8638 -2.4674 3.7511 C 0 0 0 0 0 0 -3.5759 -1.3552 4.4888 C 0 0 0 0 0 0 -2.8526 -0.4695 3.7526 O 0 0 0 0 0 0 -3.5101 1.6412 1.6895 C 0 0 0 0 0 0 -3.7656 2.6487 2.3517 O 0 0 0 0 0 0 -4.6850 0.8973 1.0237 C 0 0 0 0 0 0 -5.6675 0.3818 2.0402 C 0 0 0 0 0 0 -5.9993 1.0313 3.1626 N 0 0 0 0 0 0 -5.6276 1.9215 3.4742 H 0 0 0 0 0 0 -6.8967 0.3017 3.8597 N 0 0 0 0 0 0 -7.0549 -0.7494 3.0690 C 0 0 0 0 0 0 -6.3437 -0.7580 1.9107 N 0 0 0 0 0 0 -7.9093 -1.7935 3.3827 N 0 0 0 0 0 0 1.7472 1.0662 4.7786 C 0 0 0 0 0 0 -3.5053 1.8637 5.1865 H 0 0 0 0 0 0 -3.6547 3.1041 6.4308 H 0 0 0 0 0 0 -2.9792 3.5222 4.8578 H 0 0 0 0 0 0 -2.0747 2.8863 8.1684 H 0 0 0 0 0 0 0.1924 2.3428 8.9999 H 0 0 0 0 0 0 1.9299 1.5223 7.4407 H 0 0 0 0 0 0 -1.8115 1.2441 3.6734 H 0 0 0 0 0 0 0.5449 0.7578 0.8112 H 0 0 0 0 0 0 0.8944 2.3874 0.4549 H 0 0 0 0 0 0 0.4799 1.1114 -1.6128 H 0 0 0 0 0 0 -1.1451 0.7346 -1.1097 H 0 0 0 0 0 0 -0.0031 3.4992 -1.7106 H 0 0 0 0 0 0 -1.2240 2.6590 -2.6329 H 0 0 0 0 0 0 -2.1706 4.4452 -1.1266 H 0 0 0 0 0 0 -2.8500 2.8749 -0.8052 H 0 0 0 0 0 0 -0.5794 4.2234 0.7303 H 0 0 0 0 0 0 -2.1818 4.1240 1.3108 H 0 0 0 0 0 0 -1.9871 -0.6667 0.5435 H 0 0 0 0 0 0 -0.8600 -0.3585 1.8319 H 0 0 0 0 0 0 -3.3020 -2.9224 1.6214 H 0 0 0 0 0 0 -4.4340 -3.3213 4.0879 H 0 0 0 0 0 0 -3.8047 -1.0453 5.4991 H 0 0 0 0 0 0 -5.2041 1.5904 0.3623 H 0 0 0 0 0 0 -4.3392 0.0720 0.4021 H 0 0 0 0 0 0 -8.5850 -1.6222 4.1089 H 0 0 0 0 0 0 -8.1601 -2.4141 2.6314 H 0 0 0 0 0 0 2.2484 1.8809 4.2560 H 0 0 0 0 0 0 2.4981 0.5194 5.3486 H 0 0 0 0 0 0 1.3322 0.3812 4.0397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC03672559 > -36.6793 > 0.000117193 > 1 $$$$ ZINC03765981 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -5.6358 0.1490 4.3171 C 0 0 0 0 0 0 -6.3460 1.2125 3.4637 C 0 0 0 0 0 0 -5.4340 1.8424 2.3781 C 0 0 2 0 0 0 -4.4923 2.0612 2.8836 H 0 0 0 0 0 0 -5.8825 3.2554 1.9465 C 0 0 0 0 0 0 -6.4036 3.4433 0.8494 O 0 0 0 0 0 0 -5.6808 4.2268 2.8552 N 0 0 0 0 0 0 -5.9798 5.6150 2.7754 C 0 0 0 0 0 0 -6.1483 6.3129 1.5441 C 0 0 0 0 0 0 -6.4249 7.6990 1.5273 C 0 0 0 0 0 0 -6.5193 8.3646 2.7580 C 0 0 0 0 0 0 -6.3459 7.7000 3.9529 C 0 0 0 0 0 0 -6.0700 6.3244 3.9986 C 0 0 0 0 0 0 -6.4823 8.5729 4.9832 O 0 0 0 0 0 0 -6.7513 9.8206 4.3955 C 0 0 0 0 0 0 -6.7702 9.6760 2.9986 O 0 0 0 0 0 0 -5.1914 0.8985 1.2501 N 0 0 0 0 0 0 -6.3469 0.6143 0.3618 C 0 0 0 0 0 0 -6.6430 -0.8471 0.0449 C 0 0 0 0 0 0 -6.7714 -1.7940 1.0833 C 0 0 0 0 0 0 -7.0226 -3.1465 0.7843 C 0 0 0 0 0 0 -7.1584 -3.5612 -0.5558 C 0 0 0 0 0 0 -7.0460 -2.6151 -1.5944 C 0 0 0 0 0 0 -6.7950 -1.2624 -1.2951 C 0 0 0 0 0 0 -7.4250 -5.0168 -0.8787 C 0 0 0 0 0 0 -3.9765 0.2945 1.1293 C 0 0 0 0 0 0 -3.0956 0.4233 1.9825 O 0 0 0 0 0 0 -3.6488 -0.5414 -0.1220 C 0 0 0 0 0 0 -2.2137 -0.7848 -0.2885 N 0 0 0 0 0 0 -1.4987 -1.7927 0.4016 C 0 0 0 0 0 0 -1.9511 -2.6640 1.4117 C 0 0 0 0 0 0 -1.0291 -3.5919 1.9477 C 0 0 0 0 0 0 0.3074 -3.6406 1.4789 C 0 0 0 0 0 0 0.7462 -2.7601 0.4642 C 0 0 0 0 0 0 -0.1866 -1.8453 -0.0540 C 0 0 0 0 0 0 -0.0404 -0.8324 -1.0971 C 0 0 0 0 0 0 0.9628 -0.5528 -1.7567 O 0 0 0 0 0 0 -1.4406 -0.1855 -1.2168 C 0 0 0 0 0 0 -1.7812 0.6835 -2.0239 O 0 0 0 0 0 0 -5.2567 -0.6735 3.7112 H 0 0 0 0 0 0 -4.7862 0.5751 4.8518 H 0 0 0 0 0 0 -6.3146 -0.2730 5.0587 H 0 0 0 0 0 0 -6.7097 1.9881 4.1392 H 0 0 0 0 0 0 -7.2427 0.7841 3.0165 H 0 0 0 0 0 0 -5.3035 3.9136 3.7354 H 0 0 0 0 0 0 -6.0607 5.8059 0.5948 H 0 0 0 0 0 0 -6.5555 8.2313 0.5970 H 0 0 0 0 0 0 -5.9392 5.8359 4.9524 H 0 0 0 0 0 0 -5.9763 10.5340 4.6786 H 0 0 0 0 0 0 -7.7202 10.1860 4.7382 H 0 0 0 0 0 0 -7.2687 1.0278 0.7703 H 0 0 0 0 0 0 -6.1828 1.1569 -0.5707 H 0 0 0 0 0 0 -6.6778 -1.4894 2.1142 H 0 0 0 0 0 0 -7.1135 -3.8629 1.5882 H 0 0 0 0 0 0 -7.1530 -2.9218 -2.6252 H 0 0 0 0 0 0 -6.7117 -0.5485 -2.1025 H 0 0 0 0 0 0 -8.0069 -5.1119 -1.7960 H 0 0 0 0 0 0 -6.4842 -5.5512 -1.0115 H 0 0 0 0 0 0 -7.9842 -5.4983 -0.0759 H 0 0 0 0 0 0 -4.0516 -0.0498 -1.0086 H 0 0 0 0 0 0 -4.1345 -1.5129 -0.0480 H 0 0 0 0 0 0 -2.9666 -2.6239 1.7791 H 0 0 0 0 0 0 -1.3465 -4.2695 2.7272 H 0 0 0 0 0 0 0.9981 -4.3561 1.9020 H 0 0 0 0 0 0 1.7622 -2.7851 0.0954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 38 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 M END > ZINC03765981 > 3_R_17_5_2_4 > 49.2355 > 8.78027e-05 > 1 > 3_R_17_5_2_4 $$$$ ZINC03766053 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -8.0525 -0.0718 3.0645 C 0 0 0 0 0 0 -6.7652 0.7670 2.8477 C 0 0 2 0 0 0 -6.2311 0.7281 3.7994 H 0 0 0 0 0 0 -7.1315 2.2297 2.5442 C 0 0 0 0 0 0 -8.1330 2.4875 1.8789 O 0 0 0 0 0 0 -6.2608 3.1462 2.9983 N 0 0 0 0 0 0 -6.3001 4.5607 2.8784 C 0 0 0 0 0 0 -7.5040 5.2934 2.6699 C 0 0 0 0 0 0 -7.4868 6.7037 2.5767 C 0 0 0 0 0 0 -6.2509 7.3548 2.7041 C 0 0 0 0 0 0 -5.0836 6.6533 2.9174 C 0 0 0 0 0 0 -5.0717 5.2530 3.0141 C 0 0 0 0 0 0 -4.0426 7.5194 3.0080 O 0 0 0 0 0 0 -4.5929 8.8002 2.8350 C 0 0 0 0 0 0 -5.9809 8.6834 2.6532 O 0 0 0 0 0 0 -5.8989 0.2684 1.7461 N 0 0 0 0 0 0 -6.5258 -0.3831 0.5768 C 0 0 0 0 0 0 -6.1844 -1.8587 0.3898 C 0 0 0 0 0 0 -5.8828 -2.6922 1.4896 C 0 0 0 0 0 0 -5.5492 -4.0457 1.2900 C 0 0 0 0 0 0 -5.5187 -4.5919 -0.0165 C 0 0 0 0 0 0 -5.8343 -3.7581 -1.1067 C 0 0 0 0 0 0 -6.1678 -2.4049 -0.9093 C 0 0 0 0 0 0 -5.1993 -5.9003 -0.3043 O 0 0 0 0 0 0 -4.8820 -6.7664 0.7753 C 0 0 0 0 0 0 -4.5592 0.5023 1.8175 C 0 0 0 0 0 0 -4.0600 1.0831 2.7865 O 0 0 0 0 0 0 -3.6359 0.1091 0.6485 C 0 0 0 0 0 0 -2.2188 0.1921 1.0074 N 0 0 0 0 0 0 -1.5480 -0.7792 1.7867 C 0 0 0 0 0 0 -2.0672 -1.9397 2.3936 C 0 0 0 0 0 0 -1.1778 -2.7559 3.1290 C 0 0 0 0 0 0 0.1923 -2.4136 3.2473 C 0 0 0 0 0 0 0.6987 -1.2481 2.6290 C 0 0 0 0 0 0 -0.2024 -0.4508 1.9025 C 0 0 0 0 0 0 0.0181 0.7849 1.1529 C 0 0 0 0 0 0 1.0689 1.4111 1.0023 O 0 0 0 0 0 0 -1.3674 1.1387 0.5622 C 0 0 0 0 0 0 -1.6292 2.0858 -0.1837 O 0 0 0 0 0 0 -8.5418 0.2333 3.9901 H 0 0 0 0 0 0 -8.8003 0.0486 2.2805 H 0 0 0 0 0 0 -7.8304 -1.1337 3.1599 H 0 0 0 0 0 0 -5.4126 2.7585 3.3924 H 0 0 0 0 0 0 -8.4557 4.7904 2.5839 H 0 0 0 0 0 0 -8.3951 7.2644 2.4150 H 0 0 0 0 0 0 -4.1402 4.7318 3.1794 H 0 0 0 0 0 0 -4.1481 9.2735 1.9588 H 0 0 0 0 0 0 -4.3888 9.4090 3.7166 H 0 0 0 0 0 0 -7.6073 -0.2758 0.5565 H 0 0 0 0 0 0 -6.2082 0.1597 -0.3151 H 0 0 0 0 0 0 -5.8993 -2.3043 2.4973 H 0 0 0 0 0 0 -5.3222 -4.6460 2.1574 H 0 0 0 0 0 0 -5.8199 -4.1659 -2.1071 H 0 0 0 0 0 0 -6.4059 -1.7895 -1.7652 H 0 0 0 0 0 0 -4.0041 -6.4179 1.3211 H 0 0 0 0 0 0 -5.7211 -6.8677 1.4649 H 0 0 0 0 0 0 -4.6548 -7.7585 0.3855 H 0 0 0 0 0 0 -3.8564 0.7539 -0.2036 H 0 0 0 0 0 0 -3.8178 -0.9118 0.3231 H 0 0 0 0 0 0 -3.1102 -2.2069 2.3074 H 0 0 0 0 0 0 -1.5465 -3.6519 3.6074 H 0 0 0 0 0 0 0.8571 -3.0501 3.8139 H 0 0 0 0 0 0 1.7421 -0.9755 2.7067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 38 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 2 0 0 0 M END > ZINC03766053 > 2_R_16_4_1_3 > 46.3443 > 0.00012419 > 1 > 2_R_16_4_1_3 $$$$ ZINC03779518 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.2481 -0.1759 -3.8423 C 0 0 0 0 0 0 -3.2866 -1.1492 -2.6580 C 0 0 1 0 0 0 -2.7025 -0.7237 -1.8411 H 0 0 0 0 0 0 -4.7270 -1.4533 -2.1747 C 0 0 1 0 0 0 -5.3196 -1.7888 -3.0284 H 0 0 0 0 0 0 -4.6962 -2.5779 -1.1294 C 0 0 0 0 0 0 -3.9482 -3.7893 -1.6972 C 0 0 0 0 0 0 -2.5415 -3.3573 -2.1419 C 0 0 1 0 0 0 -2.0351 -4.2162 -2.5913 H 0 0 0 0 0 0 -2.6762 -2.3532 -3.1070 O 0 0 0 0 0 0 -1.8494 -2.9146 -1.0172 O 0 0 0 0 0 0 -0.4226 -2.9247 -1.1326 C 0 0 1 0 0 0 -0.0927 -3.4662 -2.0211 H 0 0 0 0 0 0 -0.0181 -1.4480 -1.2758 C 0 0 0 0 0 0 1.4722 -1.1743 -1.0437 C 0 0 1 0 0 0 1.8887 -1.6870 0.3496 C 0 0 0 0 0 0 1.2941 -3.0341 0.7711 C 0 0 0 0 0 0 0.2331 -3.6398 0.0565 C 0 0 0 0 0 0 -0.1794 -4.9503 0.4082 C 0 0 0 0 0 0 0.3901 -5.6248 1.5302 C 0 0 0 0 0 0 1.4052 -4.9770 2.2894 C 0 0 0 0 0 0 1.8559 -3.6874 1.8884 C 0 0 0 0 0 0 2.8448 -3.0198 2.5625 O 0 0 0 0 0 0 2.0034 -5.6560 3.4865 C 0 0 0 0 0 0 3.0305 -5.2370 4.0260 O 0 0 0 0 0 0 1.2711 -6.8288 4.0342 C 0 0 0 0 0 0 1.6172 -7.2759 5.3310 C 0 0 0 0 0 0 0.9551 -8.3671 5.9119 C 0 0 0 0 0 0 -0.0598 -9.0213 5.2002 C 0 0 0 0 0 0 -0.4150 -8.6010 3.9033 C 0 0 0 0 0 0 0.2541 -7.4925 3.2933 C 0 0 0 0 0 0 -0.0635 -7.0106 1.9035 C 0 0 0 0 0 0 -0.6905 -7.7051 1.0952 O 0 0 0 0 0 0 -1.4047 -9.2917 3.3125 N 0 0 0 0 0 0 -1.1305 -5.5557 -0.3743 O 0 0 0 0 0 0 2.3411 -1.7886 -2.1699 C 0 0 0 0 0 0 2.5445 -2.9978 -2.2353 O 0 0 0 0 0 0 2.9406 -0.8594 -3.2203 C 0 0 0 0 0 0 1.6027 0.2419 -1.0466 O 0 0 0 0 0 0 -3.6431 0.8063 -3.5862 H 0 0 0 0 0 0 -2.2201 -0.0305 -4.1778 H 0 0 0 0 0 0 -3.8116 -0.5620 -4.6927 H 0 0 0 0 0 0 -5.7053 -2.8800 -0.8455 H 0 0 0 0 0 0 -4.1981 -2.2494 -0.2149 H 0 0 0 0 0 0 -4.4714 -4.2166 -2.5540 H 0 0 0 0 0 0 -3.8504 -4.5780 -0.9490 H 0 0 0 0 0 0 -0.5773 -0.8732 -0.5366 H 0 0 0 0 0 0 -0.3249 -1.0746 -2.2530 H 0 0 0 0 0 0 2.9777 -1.7438 0.4022 H 0 0 0 0 0 0 1.5894 -0.9699 1.1154 H 0 0 0 0 0 0 3.2591 -3.5447 3.2439 H 0 0 0 0 0 0 2.3949 -6.7797 5.8969 H 0 0 0 0 0 0 1.2219 -8.7009 6.9047 H 0 0 0 0 0 0 -0.5646 -9.8553 5.6674 H 0 0 0 0 0 0 -1.5322 -9.2010 2.3098 H 0 0 0 0 0 0 -1.6873 -10.1848 3.6926 H 0 0 0 0 0 0 -1.2358 -6.4802 -0.1599 H 0 0 0 0 0 0 3.7566 -0.2789 -2.7917 H 0 0 0 0 0 0 3.3318 -1.4397 -4.0558 H 0 0 0 0 0 0 2.1823 -0.1751 -3.6000 H 0 0 0 0 0 0 2.5025 0.4566 -0.8409 H 0 0 0 0 0 0 -6.3155 -0.4822 -1.3142 H 0 0 0 0 0 0 -4.8502 0.0737 -0.8087 H 0 0 0 0 0 0 -5.3759 -0.2539 -1.6076 N 0 3 0 0 0 0 -5.4164 0.4767 -2.3044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 64 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 62 64 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03779518 > 2_S_10_4_1_3 > 4_R_64_2_6_5 > 8_R_10_11_7_9 > 12_S_11_18_14_13 > 15_S_39_36_14_16 > 73.167 > 8.34726e-05 > 1 > 2_S_10_4_1_3 > 4_R_64_2_6_5 > 8_R_10_11_7_9 > 12_S_11_18_14_13 > 15_S_39_36_14_16 $$$$ ZINC03780338 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.4792 5.2534 2.0215 C 0 0 0 0 0 0 -0.3456 5.6211 1.0546 C 0 0 1 0 0 0 -0.2937 4.8374 0.2987 H 0 0 0 0 0 0 -0.5573 6.9658 0.3262 C 0 0 2 0 0 0 -1.3985 6.8543 -0.3615 H 0 0 0 0 0 0 0.6972 7.4169 -0.4341 C 0 0 2 0 0 0 0.8529 6.7823 -1.3090 H 0 0 0 0 0 0 1.9281 7.3290 0.4848 C 0 0 0 0 0 0 2.0341 5.9044 1.0403 C 0 0 1 0 0 0 2.8972 5.8450 1.7092 H 0 0 0 0 0 0 0.8793 5.6426 1.7821 O 0 0 0 0 0 0 2.1942 5.0428 -0.0406 O 0 0 0 0 0 0 2.7383 3.7578 0.2792 C 0 0 1 0 0 0 3.1439 3.7324 1.2925 H 0 0 0 0 0 0 1.5622 2.7676 0.2127 C 0 0 0 0 0 0 1.9902 1.3006 0.1182 C 0 0 1 0 0 0 2.8520 1.1181 -1.1432 C 0 0 0 0 0 0 3.9616 2.1616 -1.3176 C 0 0 0 0 0 0 3.9203 3.4016 -0.6370 C 0 0 0 0 0 0 5.0150 4.2947 -0.7576 C 0 0 0 0 0 0 6.1270 3.9919 -1.6034 C 0 0 0 0 0 0 6.1338 2.7646 -2.3335 C 0 0 0 0 0 0 5.0423 1.8613 -2.1744 C 0 0 0 0 0 0 4.9847 0.6648 -2.8386 O 0 0 0 0 0 0 7.2773 2.4147 -3.2517 C 0 0 0 0 0 0 7.2761 1.3864 -3.9325 O 0 0 0 0 0 0 8.4258 3.3578 -3.3106 C 0 0 0 0 0 0 9.5428 3.0331 -4.1186 C 0 0 0 0 0 0 10.6481 3.8996 -4.2001 C 0 0 0 0 0 0 10.6489 5.1025 -3.4745 C 0 0 0 0 0 0 9.5439 5.4358 -2.6698 C 0 0 0 0 0 0 8.4261 4.5704 -2.5802 C 0 0 0 0 0 0 7.2764 4.9597 -1.7218 C 0 0 0 0 0 0 7.2741 6.0435 -1.1298 O 0 0 0 0 0 0 4.9781 5.4522 -0.0192 O 0 0 0 0 0 0 2.6895 0.8292 1.3309 C 0 0 0 0 0 0 3.2499 0.4212 2.3357 C 0 0 0 0 0 0 0.8088 0.5478 -0.0561 O 0 0 0 0 0 0 -0.8826 8.0056 1.2340 O 0 0 0 0 0 0 -2.4469 5.2490 1.5186 H 0 0 0 0 0 0 -1.3203 4.2536 2.4279 H 0 0 0 0 0 0 -1.5371 5.9362 2.8690 H 0 0 0 0 0 0 1.8592 8.0156 1.3303 H 0 0 0 0 0 0 2.8499 7.5545 -0.0535 H 0 0 0 0 0 0 0.9748 2.9962 -0.6777 H 0 0 0 0 0 0 0.8975 2.9202 1.0638 H 0 0 0 0 0 0 3.2687 0.1092 -1.1536 H 0 0 0 0 0 0 2.2242 1.1877 -2.0329 H 0 0 0 0 0 0 5.7260 0.5109 -3.4202 H 0 0 0 0 0 0 9.5620 2.1109 -4.6845 H 0 0 0 0 0 0 11.4959 3.6400 -4.8191 H 0 0 0 0 0 0 11.4980 5.7692 -3.5348 H 0 0 0 0 0 0 9.5651 6.3664 -2.1187 H 0 0 0 0 0 0 5.7773 5.9650 -0.1272 H 0 0 0 0 0 0 3.7397 0.0564 3.2111 H 0 0 0 0 0 0 0.9241 -0.2877 0.3749 H 0 0 0 0 0 0 1.3341 9.2532 -1.1497 H 0 0 0 0 0 0 -0.2145 8.8379 -1.6038 H 0 0 0 0 0 0 -1.2389 7.5965 2.0175 H 0 0 0 0 0 0 0.4759 8.8056 -0.8703 N 0 3 0 0 0 0 0.0798 9.2440 -0.0427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 60 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 33 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 35 54 1 0 0 0 36 37 3 0 0 0 37 55 1 0 0 0 38 56 1 0 0 0 39 59 1 0 0 0 57 60 1 0 0 0 58 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03780338 > 2_S_11_4_1_3 > 4_S_39_2_6_5 > 6_S_60_4_8_7 > 9_R_11_12_8_10 > 13_S_12_19_15_14 > 16_S_38_36_15_17 > 32.5751 > 9.05444e-05 > 1 > 2_S_11_4_1_3 > 4_S_39_2_6_5 > 6_S_60_4_8_7 > 9_R_11_12_8_10 > 13_S_12_19_15_14 > 16_S_38_36_15_17 $$$$ ZINC03780350 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 11.0405 8.9491 -1.0237 C 0 0 0 0 0 0 10.8534 8.2881 0.3465 C 0 0 0 0 0 0 9.4866 8.5802 0.9325 C 0 0 0 0 0 0 8.4433 7.6468 0.8275 C 0 0 0 0 0 0 7.1752 7.9698 1.3684 C 0 0 0 0 0 0 7.0057 9.2280 1.9985 C 0 0 0 0 0 0 8.1367 10.1008 2.0405 C 0 0 0 0 0 0 9.3407 9.7812 1.5206 N 0 0 0 0 0 0 7.9643 11.3555 2.6589 C 0 0 0 0 0 0 6.7146 11.7032 3.2041 C 0 0 0 0 0 0 5.6655 10.7766 3.1181 C 0 0 0 0 0 0 5.8082 9.5734 2.5308 N 0 0 0 0 0 0 4.4443 11.1171 3.6485 O 0 0 0 0 0 0 3.4138 10.1242 3.6466 C 0 0 0 0 0 0 2.1600 10.7185 4.2856 C 0 0 0 0 0 0 1.2091 10.0183 4.6101 O 0 0 0 0 0 0 2.1359 12.0327 4.4780 N 0 0 0 0 0 0 6.0856 7.1217 1.3127 O 0 0 0 0 0 0 6.2152 5.8913 0.6121 C 0 0 0 0 0 0 4.9148 5.1139 0.5572 C 0 0 0 0 0 0 3.6735 5.7809 0.5840 C 0 0 0 0 0 0 2.4749 5.0494 0.4676 C 0 0 0 0 0 0 2.4888 3.6432 0.3217 C 0 0 0 0 0 0 3.7403 2.9877 0.3106 C 0 0 0 0 0 0 4.9417 3.7126 0.4167 C 0 0 0 0 0 0 1.2222 2.8870 0.2023 C 0 0 0 0 0 0 0.1943 3.1560 1.1378 C 0 0 0 0 0 0 -1.0308 2.4650 1.1034 C 0 0 0 0 0 0 -1.2469 1.4822 0.1242 C 0 0 0 0 0 0 -0.2357 1.2049 -0.8130 C 0 0 0 0 0 0 0.9967 1.8946 -0.7966 C 0 0 0 0 0 0 1.9862 1.5392 -1.8338 C 0 0 0 0 0 0 3.3270 0.4152 -2.9773 N 0 0 0 0 0 0 3.2203 1.6418 -3.5167 N 0 0 0 0 0 0 2.3528 2.3814 -2.8079 N 0 0 0 0 0 0 12.0269 8.7317 -1.4324 H 0 0 0 0 0 0 10.2944 8.5920 -1.7341 H 0 0 0 0 0 0 10.9380 10.0322 -0.9492 H 0 0 0 0 0 0 11.6185 8.6430 1.0382 H 0 0 0 0 0 0 10.9920 7.2098 0.2631 H 0 0 0 0 0 0 8.6300 6.7080 0.3310 H 0 0 0 0 0 0 8.7959 12.0408 2.7074 H 0 0 0 0 0 0 6.5618 12.6582 3.6817 H 0 0 0 0 0 0 3.1722 9.8099 2.6297 H 0 0 0 0 0 0 3.7216 9.2438 4.2136 H 0 0 0 0 0 0 2.9495 12.5609 4.2040 H 0 0 0 0 0 0 1.3202 12.4503 4.8920 H 0 0 0 0 0 0 6.9728 5.2722 1.0951 H 0 0 0 0 0 0 6.5303 6.0740 -0.4164 H 0 0 0 0 0 0 3.6387 6.8564 0.6757 H 0 0 0 0 0 0 1.5328 5.5764 0.4677 H 0 0 0 0 0 0 3.7815 1.9149 0.1798 H 0 0 0 0 0 0 5.8804 3.1821 0.3655 H 0 0 0 0 0 0 0.3562 3.8994 1.9038 H 0 0 0 0 0 0 -1.7980 2.6861 1.8302 H 0 0 0 0 0 0 -2.1799 0.9405 0.0863 H 0 0 0 0 0 0 -0.3865 0.4525 -1.5736 H 0 0 0 0 0 0 2.5321 0.3175 -1.9007 N 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 35 2 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 M CHG 1 58 -1 M END > ZINC03780350 > -24.8959 > 0.000109149 > 1 $$$$ ZINC03781183 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.3397 2.6149 -3.6434 C 0 0 0 0 0 0 -2.3568 3.0703 -2.7651 O 0 0 0 0 0 0 -2.0978 4.1583 -1.9576 C 0 0 0 0 0 0 -0.8680 4.8581 -1.9514 C 0 0 0 0 0 0 -0.6665 5.9548 -1.0835 C 0 0 0 0 0 0 -1.7172 6.3713 -0.2386 C 0 0 0 0 0 0 -2.9579 5.6902 -0.2343 C 0 0 0 0 0 0 -3.1314 4.5799 -1.0926 C 0 0 0 0 0 0 -4.3287 3.9130 -1.1186 O 0 0 0 0 0 0 -4.4823 2.9867 -0.0566 C 0 0 0 0 0 0 -4.0242 6.0484 0.5644 O 0 0 0 0 0 0 -3.9041 7.2027 1.3822 C 0 0 0 0 0 0 0.6134 6.7172 -1.0738 C 0 0 0 0 0 0 0.6223 7.9349 -0.8910 O 0 0 0 0 0 0 1.8870 5.9742 -1.3086 C 0 0 0 0 0 0 2.0728 4.6450 -0.8635 C 0 0 0 0 0 0 3.2964 3.9871 -1.0879 C 0 0 0 0 0 0 4.3451 4.6510 -1.7512 C 0 0 0 0 0 0 4.1823 5.9794 -2.1979 C 0 0 0 0 0 0 2.9517 6.6378 -1.9576 C 0 0 0 0 0 0 5.2962 6.5962 -2.8345 N 0 0 0 0 0 0 5.3095 7.6933 -3.6018 C 0 0 0 0 0 0 4.3242 8.3257 -3.9788 O 0 0 0 0 0 0 6.5305 8.0515 -4.0124 N 0 0 0 0 0 0 6.8572 9.3234 -4.6710 C 0 0 0 0 0 0 6.3870 9.4550 -6.1463 C 0 0 2 0 0 0 6.8306 8.6428 -6.7249 H 0 0 0 0 0 0 6.8225 10.7956 -6.7744 C 0 0 0 0 0 0 5.4380 11.4181 -7.7472 S 0 0 0 0 0 0 4.2697 10.5939 -6.6462 C 0 0 1 0 0 0 4.1787 11.1996 -5.7419 H 0 0 0 0 0 0 2.8960 10.3931 -7.2712 C 0 0 0 0 0 0 1.7369 10.4954 -6.4722 C 0 0 0 0 0 0 0.4807 10.2850 -7.0631 C 0 0 0 0 0 0 0.4178 9.9827 -8.4335 C 0 0 0 0 0 0 1.5183 9.8801 -9.2029 N 0 0 0 0 0 0 2.7183 10.0999 -8.6422 C 0 0 0 0 0 0 -1.7062 1.7509 -4.1978 H 0 0 0 0 0 0 -0.4501 2.3015 -3.0956 H 0 0 0 0 0 0 -1.0686 3.3814 -4.3704 H 0 0 0 0 0 0 -0.0689 4.5677 -2.6155 H 0 0 0 0 0 0 -1.5503 7.2247 0.4020 H 0 0 0 0 0 0 -5.4313 2.4621 -0.1659 H 0 0 0 0 0 0 -3.6848 2.2423 -0.0669 H 0 0 0 0 0 0 -4.4849 3.4825 0.9146 H 0 0 0 0 0 0 -4.8399 7.3611 1.9180 H 0 0 0 0 0 0 -3.1153 7.0840 2.1261 H 0 0 0 0 0 0 -3.7108 8.0960 0.7867 H 0 0 0 0 0 0 1.2841 4.1246 -0.3365 H 0 0 0 0 0 0 3.4325 2.9717 -0.7423 H 0 0 0 0 0 0 5.2754 4.1237 -1.9066 H 0 0 0 0 0 0 2.7996 7.6659 -2.2523 H 0 0 0 0 0 0 6.1728 6.1280 -2.6724 H 0 0 0 0 0 0 7.3135 7.4969 -3.6948 H 0 0 0 0 0 0 6.4469 10.1387 -4.0700 H 0 0 0 0 0 0 7.9412 9.4428 -4.6270 H 0 0 0 0 0 0 7.0394 11.5366 -6.0031 H 0 0 0 0 0 0 7.7185 10.6975 -7.3892 H 0 0 0 0 0 0 1.8035 10.7243 -5.4179 H 0 0 0 0 0 0 -0.4282 10.3556 -6.4815 H 0 0 0 0 0 0 -0.5318 9.8121 -8.9190 H 0 0 0 0 0 0 3.5637 9.9990 -9.3064 H 0 0 0 0 0 0 4.9168 9.3212 -6.2936 N 0 3 0 0 0 0 4.5300 8.9634 -5.4078 H 0 0 0 0 0 0 4.7152 8.6453 -7.0137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 63 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 M CHG 1 63 1 M END > ZINC03781183 > 26_R_63_28_25_27 > 30_S_29_63_32_31 > -7.12735 > 4.66457e-05 > 1 > 26_R_63_28_25_27 > 30_S_29_63_32_31 $$$$ ZINC03783527 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.0988 4.1925 -3.1798 C 0 0 0 0 0 0 -3.9518 2.9608 -2.8049 C 0 0 0 0 0 0 -5.4085 3.2448 -3.2221 C 0 0 0 0 0 0 -3.4637 1.6737 -3.5485 C 0 0 0 0 0 0 -2.0310 1.2494 -3.2137 C 0 0 0 0 0 0 -1.0801 1.7595 -3.7998 O 0 0 0 0 0 0 -1.8822 0.3937 -2.1961 N 0 0 0 0 0 0 -0.6541 0.2546 -1.4055 C 0 0 2 0 0 0 0.2139 0.2211 -2.0673 H 0 0 0 0 0 0 -0.7925 -1.0734 -0.6195 C 0 0 0 0 0 0 0.2553 -1.3504 0.4735 C 0 0 0 0 0 0 1.5938 -0.6765 0.2290 C 0 0 0 0 0 0 2.7496 -1.4611 0.0359 C 0 0 0 0 0 0 4.0026 -0.8452 -0.1422 C 0 0 0 0 0 0 4.1072 0.5579 -0.1213 C 0 0 0 0 0 0 2.9571 1.3471 0.0681 C 0 0 0 0 0 0 1.6934 0.7372 0.2302 C 0 0 0 0 0 0 0.5421 1.5578 0.4034 N 0 0 0 0 0 0 -0.5215 1.4702 -0.4438 C 0 0 0 0 0 0 -1.3662 2.3753 -0.5282 O 0 0 0 0 0 0 0.5591 2.5144 1.5344 C 0 0 0 0 0 0 -0.7844 2.6275 2.2469 C 0 0 0 0 0 0 -1.5906 3.7749 2.0879 C 0 0 0 0 0 0 -2.9535 3.7243 2.4394 C 0 0 0 0 0 0 -3.5123 2.5407 2.9661 C 0 0 0 0 0 0 -2.6630 1.4559 3.2627 C 0 0 0 0 0 0 -1.3059 1.4943 2.9021 C 0 0 0 0 0 0 -4.9605 2.4231 3.1818 C 0 0 0 0 0 0 -5.4810 2.9757 4.3732 C 0 0 0 0 0 0 -6.8544 2.9180 4.6645 C 0 0 0 0 0 0 -7.7276 2.3008 3.7562 C 0 0 0 0 0 0 -7.2188 1.7496 2.5662 C 0 0 0 0 0 0 -5.8398 1.7935 2.2463 C 0 0 0 0 0 0 -5.4244 1.1832 0.9482 C 0 0 0 0 0 0 -4.4570 -0.0200 -0.4828 N 0 0 0 0 0 0 -5.5933 0.4404 -1.0134 N 0 0 0 0 0 0 -6.1788 1.2889 -0.1578 N 0 0 0 0 0 0 -3.0687 4.3363 -4.2610 H 0 0 0 0 0 0 -3.4947 5.1097 -2.7420 H 0 0 0 0 0 0 -2.0656 4.0958 -2.8418 H 0 0 0 0 0 0 -6.0687 2.4100 -2.9796 H 0 0 0 0 0 0 -5.8122 4.1282 -2.7258 H 0 0 0 0 0 0 -5.4885 3.4113 -4.2973 H 0 0 0 0 0 0 -3.5117 1.8320 -4.6268 H 0 0 0 0 0 0 -4.1338 0.8357 -3.3517 H 0 0 0 0 0 0 -2.7218 0.0297 -1.7519 H 0 0 0 0 0 0 -0.7317 -1.8813 -1.3496 H 0 0 0 0 0 0 -1.7839 -1.1612 -0.1700 H 0 0 0 0 0 0 0.3838 -2.4264 0.5980 H 0 0 0 0 0 0 -0.1226 -0.9941 1.4321 H 0 0 0 0 0 0 2.6837 -2.5398 0.0320 H 0 0 0 0 0 0 4.8857 -1.4508 -0.2883 H 0 0 0 0 0 0 5.0705 1.0289 -0.2543 H 0 0 0 0 0 0 3.0508 2.4237 0.0710 H 0 0 0 0 0 0 1.3078 2.2151 2.2694 H 0 0 0 0 0 0 0.8627 3.4923 1.1596 H 0 0 0 0 0 0 -1.2003 4.6527 1.5945 H 0 0 0 0 0 0 -3.5902 4.5749 2.2465 H 0 0 0 0 0 0 -3.0811 0.5504 3.6789 H 0 0 0 0 0 0 -0.6989 0.6123 3.0409 H 0 0 0 0 0 0 -4.8102 3.4478 5.0764 H 0 0 0 0 0 0 -7.2346 3.3417 5.5828 H 0 0 0 0 0 0 -8.7854 2.2444 3.9681 H 0 0 0 0 0 0 -7.8991 1.2711 1.8760 H 0 0 0 0 0 0 -4.2895 3.5692 -0.8339 H 0 0 0 0 0 0 -4.4688 1.9714 -1.0418 H 0 0 0 0 0 0 -4.2957 0.4861 0.7459 N 0 5 0 0 0 0 -3.9074 2.7887 -1.3348 N 0 3 0 0 0 0 -2.9619 2.6033 -0.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 68 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 65 68 1 0 0 0 66 68 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03783527 > 8_R_7_19_10_9 > -74.9417 > 0.000103866 > 1 > 8_R_7_19_10_9 $$$$ ZINC03784889 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -2.9171 -9.1477 1.9602 C 0 0 0 0 0 0 -1.5041 -8.6874 2.3592 C 0 0 0 0 0 0 -0.5433 -9.8971 2.3651 C 0 0 0 0 0 0 -0.9825 -7.6527 1.3353 C 0 0 0 0 0 0 0.1634 -6.9125 1.8615 N 0 0 0 0 0 0 0.2071 -5.6828 2.4153 C 0 0 0 0 0 0 1.4450 -5.2226 2.9095 C 0 0 0 0 0 0 1.5465 -3.9581 3.5199 C 0 0 0 0 0 0 0.3986 -3.1450 3.6360 C 0 0 0 0 0 0 -0.8442 -3.5887 3.1339 C 0 0 0 0 0 0 -0.9375 -4.8581 2.5290 C 0 0 0 0 0 0 0.5168 -1.8071 4.2630 C 0 0 0 0 0 0 1.6455 -1.1744 4.2498 N 0 0 0 0 0 0 1.7591 0.0676 4.8336 N 0 0 0 0 0 0 0.8674 0.6556 5.6499 C 0 0 0 0 0 0 1.0392 1.7724 6.1219 O 0 0 0 0 0 0 -0.3776 -0.1630 5.9950 C 0 0 0 0 0 0 -0.7222 -1.2063 4.9055 C 0 0 0 0 0 0 -1.6940 -8.7988 4.9116 C 0 0 0 0 0 0 -1.5634 -7.8604 6.1206 C 0 0 1 0 0 0 -2.4334 -7.2031 6.1833 H 0 0 0 0 0 0 -1.3862 -8.6045 7.4515 C 0 0 0 0 0 0 -1.4932 -7.6279 8.4749 O 0 0 0 0 0 0 -1.2839 -8.0237 9.7780 C 0 0 0 0 0 0 -1.0676 -9.3656 10.1798 C 0 0 0 0 0 0 -0.8531 -9.6773 11.5359 C 0 0 0 0 0 0 -0.8557 -8.6596 12.5117 C 0 0 0 0 0 0 -1.0726 -7.3233 12.1170 C 0 0 0 0 0 0 -1.2879 -7.0133 10.7605 C 0 0 0 0 0 0 -0.6091 -9.0033 13.9767 C 0 0 0 0 0 0 -1.8445 -9.6028 14.6593 C 0 0 0 0 0 0 -1.7250 -10.4622 15.5216 O 0 0 0 0 0 0 -3.0463 -9.1616 14.3029 N 0 0 0 0 0 0 -0.4050 -7.0819 5.8894 O 0 0 0 0 0 0 -2.9151 -9.5928 0.9634 H 0 0 0 0 0 0 -3.3124 -9.9019 2.6418 H 0 0 0 0 0 0 -3.6256 -8.3184 1.9366 H 0 0 0 0 0 0 0.4557 -9.6232 2.7083 H 0 0 0 0 0 0 -0.9017 -10.7130 2.9934 H 0 0 0 0 0 0 -0.4311 -10.3120 1.3619 H 0 0 0 0 0 0 -1.7738 -6.9632 1.0399 H 0 0 0 0 0 0 -0.6864 -8.1500 0.4090 H 0 0 0 0 0 0 1.0642 -7.2373 1.5193 H 0 0 0 0 0 0 2.3360 -5.8296 2.8322 H 0 0 0 0 0 0 2.5048 -3.6217 3.8915 H 0 0 0 0 0 0 -1.7236 -2.9634 3.1852 H 0 0 0 0 0 0 -1.8967 -5.1554 2.1362 H 0 0 0 0 0 0 2.6175 0.5641 4.6402 H 0 0 0 0 0 0 -1.2205 0.5057 6.1711 H 0 0 0 0 0 0 -0.1722 -0.6666 6.9397 H 0 0 0 0 0 0 -1.3040 -1.9909 5.3892 H 0 0 0 0 0 0 -1.3593 -0.7652 4.1384 H 0 0 0 0 0 0 -2.6568 -9.3112 4.9226 H 0 0 0 0 0 0 -0.9163 -9.5608 4.9723 H 0 0 0 0 0 0 -2.1781 -9.3457 7.5733 H 0 0 0 0 0 0 -0.4245 -9.1208 7.4857 H 0 0 0 0 0 0 -1.0581 -10.1806 9.4731 H 0 0 0 0 0 0 -0.6858 -10.7047 11.8295 H 0 0 0 0 0 0 -1.0681 -6.5292 12.8508 H 0 0 0 0 0 0 -1.4497 -5.9848 10.4720 H 0 0 0 0 0 0 0.2145 -9.7156 14.0462 H 0 0 0 0 0 0 -0.2970 -8.1169 14.5297 H 0 0 0 0 0 0 -3.1294 -8.4768 13.5689 H 0 0 0 0 0 0 -3.8510 -9.5515 14.7676 H 0 0 0 0 0 0 -0.1832 -6.6501 6.7112 H 0 0 0 0 0 0 -1.5303 -8.0049 3.6743 N 0 3 0 0 0 0 -2.2004 -7.2545 3.6553 H 0 0 0 0 0 0 -0.6285 -7.5383 3.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 66 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 66 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC03784889 > 20_S_34_22_19_21 > -3.01855 > 8.61884e-05 > 1 > 20_S_34_22_19_21 $$$$ ZINC03785220 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 12.0142 5.8484 -0.2598 C 0 0 0 0 0 0 11.2234 4.9869 -1.0668 O 0 0 0 0 0 0 9.8990 5.3054 -1.2621 C 0 0 0 0 0 0 9.1693 4.4744 -2.1337 C 0 0 0 0 0 0 7.8081 4.7180 -2.3950 C 0 0 0 0 0 0 7.1524 5.8016 -1.7739 C 0 0 0 0 0 0 7.8768 6.6456 -0.9052 C 0 0 0 0 0 0 9.2402 6.3995 -0.6495 C 0 0 0 0 0 0 5.6789 6.0544 -2.0311 C 0 0 0 0 0 0 3.4649 6.1056 -0.9449 C 0 0 0 0 0 0 2.6213 5.5924 0.2327 C 0 0 0 0 0 0 2.6233 4.1241 0.2453 N 0 0 0 0 0 0 3.9729 3.5671 0.3854 C 0 0 0 0 0 0 4.8687 4.0632 -0.7699 C 0 0 0 0 0 0 1.5128 3.4113 -0.0645 C 0 0 0 0 0 0 0.4897 3.9714 -0.4464 O 0 0 0 0 0 0 1.5299 1.8803 0.0671 C 0 0 0 0 0 0 0.1394 1.2380 -0.1035 C 0 0 0 0 0 0 0.1596 -0.2839 0.0721 C 0 0 0 0 0 0 -1.1616 -0.7631 -0.1203 O 0 0 0 0 0 0 -1.3936 -2.1149 -0.0094 C 0 0 0 0 0 0 -0.3983 -3.0765 0.2883 C 0 0 0 0 0 0 -0.7334 -4.4408 0.3804 C 0 0 0 0 0 0 -2.0522 -4.8882 0.1828 C 0 0 0 0 0 0 -3.0535 -3.9130 -0.1169 C 0 0 0 0 0 0 -2.7178 -2.5469 -0.2095 C 0 0 0 0 0 0 -4.3902 -4.3263 -0.3214 C 0 0 0 0 0 0 -4.6216 -5.7028 -0.2085 C 0 0 0 0 0 0 -3.5977 -6.5820 0.0843 C 0 0 0 0 0 0 -2.3218 -6.2128 0.2823 N 0 0 0 0 0 0 -4.1936 -7.8427 0.1150 N 0 0 0 0 0 0 -3.6949 -8.6947 0.3060 H 0 0 0 0 0 0 -5.5064 -7.7543 -0.1425 C 0 0 0 0 0 0 -6.3022 -8.6825 -0.1878 O 0 0 0 0 0 0 -5.7896 -6.4588 -0.3427 N 0 0 0 0 0 0 -6.7051 -6.0949 -0.5561 H 0 0 0 0 0 0 12.0409 6.8614 -0.6637 H 0 0 0 0 0 0 11.6507 5.8775 0.7681 H 0 0 0 0 0 0 13.0390 5.4775 -0.2353 H 0 0 0 0 0 0 9.6711 3.6440 -2.6114 H 0 0 0 0 0 0 7.2852 4.0640 -3.0789 H 0 0 0 0 0 0 7.4072 7.4962 -0.4315 H 0 0 0 0 0 0 9.7662 7.0663 0.0179 H 0 0 0 0 0 0 5.3727 5.5990 -2.9752 H 0 0 0 0 0 0 5.5399 7.1309 -2.1501 H 0 0 0 0 0 0 2.9800 5.8328 -1.8849 H 0 0 0 0 0 0 3.5006 7.1963 -0.9168 H 0 0 0 0 0 0 1.6154 6.0158 0.1776 H 0 0 0 0 0 0 3.0257 5.9522 1.1802 H 0 0 0 0 0 0 4.3818 3.8866 1.3458 H 0 0 0 0 0 0 3.9937 2.4777 0.4152 H 0 0 0 0 0 0 4.5386 3.6067 -1.7054 H 0 0 0 0 0 0 5.8883 3.7149 -0.5971 H 0 0 0 0 0 0 1.9212 1.6169 1.0503 H 0 0 0 0 0 0 2.2073 1.4675 -0.6804 H 0 0 0 0 0 0 -0.2599 1.4749 -1.0912 H 0 0 0 0 0 0 -0.5592 1.6686 0.6161 H 0 0 0 0 0 0 0.8341 -0.7348 -0.6577 H 0 0 0 0 0 0 0.5124 -0.5390 1.0728 H 0 0 0 0 0 0 0.6305 -2.7962 0.4513 H 0 0 0 0 0 0 0.0276 -5.1712 0.6079 H 0 0 0 0 0 0 -3.4775 -1.8134 -0.4358 H 0 0 0 0 0 0 -5.1822 -3.6288 -0.5497 H 0 0 0 0 0 0 4.8438 5.5486 -0.9116 N 0 3 0 0 0 0 5.2762 5.9143 -0.0744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 64 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 64 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 64 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 30 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 35 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03785220 > 14.7744 > 7.63473e-05 > 1 $$$$ ZINC03785241 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -7.6441 2.5551 -5.1162 C 0 0 0 0 0 0 -7.4990 1.9399 -6.5223 C 0 0 0 0 0 0 -7.7391 0.4106 -6.6265 C 0 0 2 0 0 0 -7.4755 -0.0227 -8.0751 C 0 0 0 0 0 0 -6.1509 -0.4368 -8.5162 C 0 0 0 0 0 0 -6.0020 -0.8415 -9.7828 C 0 0 0 0 0 0 -7.0642 -0.8497 -10.6949 N 0 0 0 0 0 0 -8.3181 -0.4502 -10.3696 C 0 0 0 0 0 0 -9.2259 -0.4489 -11.1972 O 0 0 0 0 0 0 -8.4994 -0.0316 -8.9658 C 0 0 0 0 0 0 -9.8893 0.3870 -8.5169 C 0 0 0 0 0 0 -10.1556 0.0994 -7.1424 O 0 0 0 0 0 0 -9.1961 0.0390 -6.1903 C 0 0 0 0 0 0 -9.4387 -0.2642 -5.0188 O 0 0 0 0 0 0 -6.6384 -1.3165 -12.0211 C 0 0 0 0 0 0 -5.1745 -1.6055 -11.7885 C 0 0 0 0 0 0 -4.8255 -1.3224 -10.4808 C 0 0 0 0 0 0 -3.6034 -1.4857 -9.9510 N 0 0 0 0 0 0 -2.6445 -1.9442 -10.7952 C 0 0 0 0 0 0 -1.3345 -2.1243 -10.3104 C 0 0 0 0 0 0 -0.3050 -2.6016 -11.1453 C 0 0 0 0 0 0 -0.5780 -2.9121 -12.4896 C 0 0 0 0 0 0 -1.8780 -2.7428 -13.0005 C 0 0 0 0 0 0 -2.9066 -2.2620 -12.1642 C 0 0 0 0 0 0 -4.2101 -2.0904 -12.6824 C 0 0 0 0 0 0 -6.7928 -0.1840 -5.7092 O 0 0 0 0 0 0 -6.7188 -1.5149 -5.4681 C 0 0 0 0 0 0 -7.2381 -2.4096 -6.1338 O 0 0 0 0 0 0 -5.9258 -1.7972 -4.1888 C 0 0 1 0 0 0 -4.9726 -1.2678 -4.2306 H 0 0 0 0 0 0 -6.7380 -1.3479 -2.9465 C 0 0 0 0 0 0 -5.9880 -1.4107 -1.5984 C 0 0 0 0 0 0 -6.8381 -0.8300 -0.4480 C 0 0 0 0 0 0 -6.1210 -0.7961 0.9166 C 0 0 0 0 0 0 -6.9994 -0.1754 2.0254 C 0 0 0 0 0 0 -6.9498 2.1081 -4.4053 H 0 0 0 0 0 0 -7.4350 3.6252 -5.1459 H 0 0 0 0 0 0 -8.6541 2.4376 -4.7220 H 0 0 0 0 0 0 -6.4988 2.1687 -6.8932 H 0 0 0 0 0 0 -8.1813 2.4609 -7.1960 H 0 0 0 0 0 0 -5.2931 -0.4239 -7.8598 H 0 0 0 0 0 0 -10.6431 -0.1273 -9.1146 H 0 0 0 0 0 0 -10.0166 1.4546 -8.6986 H 0 0 0 0 0 0 -6.7761 -0.5416 -12.7768 H 0 0 0 0 0 0 -7.1807 -2.2152 -12.3185 H 0 0 0 0 0 0 -1.1184 -1.8803 -9.2835 H 0 0 0 0 0 0 0.6966 -2.7271 -10.7579 H 0 0 0 0 0 0 0.2132 -3.2769 -13.1325 H 0 0 0 0 0 0 -2.0774 -2.9803 -14.0359 H 0 0 0 0 0 0 -4.4518 -2.3175 -13.7107 H 0 0 0 0 0 0 -7.6689 -1.9160 -2.8815 H 0 0 0 0 0 0 -7.0536 -0.3126 -3.0977 H 0 0 0 0 0 0 -5.0565 -0.8467 -1.6766 H 0 0 0 0 0 0 -5.7122 -2.4395 -1.3638 H 0 0 0 0 0 0 -7.7614 -1.4059 -0.3581 H 0 0 0 0 0 0 -7.1445 0.1846 -0.7115 H 0 0 0 0 0 0 -5.1953 -0.2262 0.8159 H 0 0 0 0 0 0 -5.8321 -1.8116 1.1937 H 0 0 0 0 0 0 -7.9211 -0.7500 2.1384 H 0 0 0 0 0 0 -7.2963 0.8371 1.7442 H 0 0 0 0 0 0 -5.4762 0.4474 3.2717 H 0 0 0 0 0 0 -6.9265 0.2958 4.0214 H 0 0 0 0 0 0 -5.2254 -3.5847 -3.3757 H 0 0 0 0 0 0 -6.5895 -3.7023 -4.3306 H 0 0 0 0 0 0 -6.3113 -0.1189 3.3329 N 0 3 0 0 0 0 -6.0629 -1.0470 3.6467 H 0 0 0 0 0 0 -5.6895 -3.2549 -4.2058 N 0 3 0 0 0 0 -5.1486 -3.4767 -5.0314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 67 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 65 1 0 0 0 61 65 1 0 0 0 62 65 1 0 0 0 63 67 1 0 0 0 64 67 1 0 0 0 65 66 1 0 0 0 67 68 1 0 0 0 M CHG 2 65 1 67 1 M END > ZINC03785241 > 3_S_26_13_4_2 > 29_R_67_27_31_30 > 42.4745 > 7.02212e-05 > 1 > 3_S_26_13_4_2 > 29_R_67_27_31_30 $$$$ ZINC03790011 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -16.6992 4.8287 2.0720 C 0 0 0 0 0 0 -15.9776 3.7297 2.5745 C 0 0 0 0 0 0 -14.6123 3.8670 2.8897 C 0 0 0 0 0 0 -13.9626 5.1063 2.6980 C 0 0 0 0 0 0 -14.6922 6.2092 2.2019 C 0 0 0 0 0 0 -16.0578 6.0681 1.8886 C 0 0 0 0 0 0 -12.4872 5.2534 3.0155 C 0 0 0 0 0 0 -10.3027 5.7553 1.9799 C 0 0 0 0 0 0 -9.4493 5.6922 0.6934 C 0 0 0 0 0 0 -9.4291 4.3240 0.1681 N 0 0 0 0 0 0 -10.7774 3.8267 -0.1242 C 0 0 0 0 0 0 -11.6606 3.8521 1.1387 C 0 0 0 0 0 0 -8.4987 3.4602 0.6194 C 0 0 0 0 0 0 -8.7954 2.4604 1.2634 O 0 0 0 0 0 0 -7.2565 3.7562 0.2306 N 0 0 0 0 0 0 -6.0963 2.9292 0.5437 C 0 0 0 0 0 0 -4.7982 3.5920 0.0597 C 0 0 0 0 0 0 -3.5545 2.7499 0.3681 C 0 0 0 0 0 0 -2.4192 3.4577 -0.1069 O 0 0 0 0 0 0 -1.1770 2.8879 0.0569 C 0 0 0 0 0 0 -0.9460 1.6362 0.6770 C 0 0 0 0 0 0 0.3639 1.1351 0.7997 C 0 0 0 0 0 0 1.4732 1.8515 0.3160 C 0 0 0 0 0 0 1.2345 3.1145 -0.3099 C 0 0 0 0 0 0 -0.0772 3.6169 -0.4325 C 0 0 0 0 0 0 2.3258 3.8626 -0.8086 C 0 0 0 0 0 0 3.5874 3.2793 -0.6383 C 0 0 0 0 0 0 3.7347 2.0527 -0.0213 C 0 0 0 0 0 0 2.7138 1.3249 0.4596 N 0 0 0 0 0 0 5.1060 1.7986 -0.0315 N 0 0 0 0 0 0 5.5257 0.9693 0.3523 H 0 0 0 0 0 0 5.7714 2.8039 -0.6181 C 0 0 0 0 0 0 6.9818 2.8784 -0.7800 O 0 0 0 0 0 0 4.8655 3.7178 -0.9961 N 0 0 0 0 0 0 5.0814 4.5835 -1.4652 H 0 0 0 0 0 0 -17.7496 4.7230 1.8363 H 0 0 0 0 0 0 -16.4784 2.7825 2.7236 H 0 0 0 0 0 0 -14.0789 3.0117 3.2817 H 0 0 0 0 0 0 -14.2252 7.1745 2.0652 H 0 0 0 0 0 0 -16.6218 6.9117 1.5140 H 0 0 0 0 0 0 -12.1686 4.4857 3.7238 H 0 0 0 0 0 0 -12.3489 6.2124 3.5187 H 0 0 0 0 0 0 -9.8032 5.2004 2.7775 H 0 0 0 0 0 0 -10.3718 6.7906 2.3190 H 0 0 0 0 0 0 -8.4410 6.0589 0.9001 H 0 0 0 0 0 0 -9.8551 6.3581 -0.0702 H 0 0 0 0 0 0 -11.2182 4.4380 -0.9132 H 0 0 0 0 0 0 -10.7350 2.8118 -0.5290 H 0 0 0 0 0 0 -11.3059 3.1078 1.8550 H 0 0 0 0 0 0 -12.6740 3.5550 0.8646 H 0 0 0 0 0 0 -7.1151 4.5568 -0.3651 H 0 0 0 0 0 0 -6.2172 1.9505 0.0746 H 0 0 0 0 0 0 -6.0502 2.7575 1.6212 H 0 0 0 0 0 0 -4.6836 4.5708 0.5275 H 0 0 0 0 0 0 -4.8463 3.7641 -1.0165 H 0 0 0 0 0 0 -3.6309 1.7794 -0.1253 H 0 0 0 0 0 0 -3.4744 2.5843 1.4438 H 0 0 0 0 0 0 -1.7544 1.0380 1.0678 H 0 0 0 0 0 0 0.5349 0.1804 1.2729 H 0 0 0 0 0 0 -0.2519 4.5711 -0.9064 H 0 0 0 0 0 0 2.1980 4.8207 -1.2895 H 0 0 0 0 0 0 -11.6679 5.1970 1.7786 N 0 3 0 0 0 0 -12.1353 5.8075 1.1230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 62 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 62 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 34 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03790011 > 9.92704 > 6.3888e-05 > 1 $$$$ ZINC03790022 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -16.1009 4.2146 2.5247 C 0 0 0 0 0 0 -14.7659 4.0411 2.9929 C 0 0 0 0 0 0 -13.9524 5.1085 2.7023 C 0 0 0 0 0 0 -14.8268 6.3562 1.8493 S 0 0 0 0 0 0 -16.2868 5.4110 1.8844 C 0 0 0 0 0 0 -12.5030 5.2731 3.0174 C 0 0 0 0 0 0 -10.3015 5.7728 2.0137 C 0 0 0 0 0 0 -9.4429 5.7354 0.7296 C 0 0 0 0 0 0 -9.4412 4.3833 0.1628 N 0 0 0 0 0 0 -10.7953 3.9136 -0.1488 C 0 0 0 0 0 0 -11.6804 3.9127 1.1126 C 0 0 0 0 0 0 -8.5213 3.4924 0.5824 C 0 0 0 0 0 0 -8.8309 2.4657 1.1760 O 0 0 0 0 0 0 -7.2733 3.7954 0.2178 N 0 0 0 0 0 0 -6.1227 2.9448 0.5020 C 0 0 0 0 0 0 -4.8151 3.6179 0.0594 C 0 0 0 0 0 0 -3.5811 2.7518 0.3388 C 0 0 0 0 0 0 -2.4359 3.4706 -0.0942 O 0 0 0 0 0 0 -1.2000 2.8831 0.0535 C 0 0 0 0 0 0 -0.9846 1.6024 0.6174 C 0 0 0 0 0 0 0.3199 1.0848 0.7277 C 0 0 0 0 0 0 1.4392 1.8129 0.2864 C 0 0 0 0 0 0 1.2164 3.1053 -0.2828 C 0 0 0 0 0 0 -0.0900 3.6242 -0.3930 C 0 0 0 0 0 0 2.3181 3.8660 -0.7379 C 0 0 0 0 0 0 3.5733 3.2645 -0.5843 C 0 0 0 0 0 0 3.7051 2.0097 -0.0230 C 0 0 0 0 0 0 2.6742 1.2695 0.4158 N 0 0 0 0 0 0 5.0743 1.7444 -0.0337 N 0 0 0 0 0 0 5.4838 0.8948 0.3152 H 0 0 0 0 0 0 5.7530 2.7697 -0.5681 C 0 0 0 0 0 0 6.9653 2.8410 -0.7166 O 0 0 0 0 0 0 4.8580 3.7078 -0.9112 N 0 0 0 0 0 0 5.0850 4.5922 -1.3383 H 0 0 0 0 0 0 -16.8702 3.4686 2.6757 H 0 0 0 0 0 0 -14.4644 3.1472 3.5223 H 0 0 0 0 0 0 -17.1986 5.7977 1.4441 H 0 0 0 0 0 0 -12.1728 4.5017 3.7161 H 0 0 0 0 0 0 -12.3682 6.2275 3.5297 H 0 0 0 0 0 0 -9.8142 5.1879 2.7972 H 0 0 0 0 0 0 -10.3590 6.7986 2.3825 H 0 0 0 0 0 0 -8.4306 6.0813 0.9520 H 0 0 0 0 0 0 -9.8355 6.4300 -0.0150 H 0 0 0 0 0 0 -11.2256 4.5554 -0.9192 H 0 0 0 0 0 0 -10.7661 2.9113 -0.5849 H 0 0 0 0 0 0 -11.3339 3.1460 1.8089 H 0 0 0 0 0 0 -12.6977 3.6341 0.8324 H 0 0 0 0 0 0 -7.1203 4.6212 -0.3392 H 0 0 0 0 0 0 -6.2477 1.9898 -0.0125 H 0 0 0 0 0 0 -6.0871 2.7236 1.5708 H 0 0 0 0 0 0 -4.6963 4.5732 0.5724 H 0 0 0 0 0 0 -4.8526 3.8395 -1.0082 H 0 0 0 0 0 0 -3.6614 1.8056 -0.1991 H 0 0 0 0 0 0 -3.5114 2.5366 1.4065 H 0 0 0 0 0 0 -1.8014 0.9940 0.9737 H 0 0 0 0 0 0 0.4790 0.1080 1.1579 H 0 0 0 0 0 0 -0.2528 4.6006 -0.8241 H 0 0 0 0 0 0 2.2024 4.8462 -1.1753 H 0 0 0 0 0 0 -11.6727 5.2398 1.7881 N 0 3 0 0 0 0 -12.1250 5.8770 1.1474 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 59 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 59 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 11 59 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03790022 > 5.44971 > 6.5083e-05 > 1 $$$$ ZINC03790144 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.8549 -1.5711 6.6131 C 0 0 0 0 0 0 1.8551 -0.3938 6.5726 C 0 0 2 0 0 0 2.3751 0.5196 6.2837 H 0 0 0 0 0 0 1.2635 -0.1170 7.9809 C 0 0 0 0 0 0 0.1611 -1.1196 8.3397 C 0 0 0 0 0 0 -0.0866 -1.4077 9.5048 O 0 0 0 0 0 0 -0.5193 -1.6352 7.2996 N 0 0 0 0 0 0 -0.3462 -1.3019 5.9724 N 0 0 0 0 0 0 0.7237 -0.6797 5.5869 C 0 0 0 0 0 0 0.8327 -0.1694 4.1948 C 0 0 0 0 0 0 -0.3453 0.0432 3.4451 C 0 0 0 0 0 0 -0.2546 0.5162 2.1220 C 0 0 0 0 0 0 0.9978 0.7775 1.5304 C 0 0 0 0 0 0 2.1751 0.5580 2.2900 C 0 0 0 0 0 0 2.0954 0.0855 3.6154 C 0 0 0 0 0 0 0.9870 1.2350 0.2311 O 0 0 0 0 0 0 2.2393 1.4891 -0.4035 C 0 0 0 0 0 0 1.9868 1.9710 -1.8343 C 0 0 0 0 0 0 2.9150 2.1372 -2.6222 O 0 0 0 0 0 0 0.7164 2.1969 -2.1937 N 0 0 0 0 0 0 0.3080 2.7394 -3.4828 C 0 0 0 0 0 0 0.5615 1.7449 -4.6358 C 0 0 0 0 0 0 0.4088 1.4462 -7.1064 C 0 0 0 0 0 0 -0.3144 2.0636 -8.3122 C 0 0 1 0 0 0 0.2284 2.9436 -8.6652 H 0 0 0 0 0 0 -0.5165 1.0845 -9.4791 C 0 0 0 0 0 0 -1.0123 1.8667 -10.5521 O 0 0 0 0 0 0 -1.3064 1.2554 -11.7553 C 0 0 0 0 0 0 -1.0904 -0.1247 -12.0032 C 0 0 0 0 0 0 -1.4097 -0.6857 -13.2549 C 0 0 0 0 0 0 -1.9476 0.1192 -14.2749 C 0 0 0 0 0 0 -2.1671 1.4892 -14.0419 C 0 0 0 0 0 0 -1.8497 2.0572 -12.7906 C 0 0 0 0 0 0 -2.0923 3.4775 -12.5758 C 0 0 0 0 0 0 -2.2838 4.6048 -12.3978 N 0 0 0 0 0 0 -1.5847 2.4629 -7.8273 O 0 0 0 0 0 0 3.2958 -1.7708 5.6369 H 0 0 0 0 0 0 3.6744 -1.3635 7.3018 H 0 0 0 0 0 0 2.3778 -2.4947 6.9444 H 0 0 0 0 0 0 0.8167 0.8773 8.0096 H 0 0 0 0 0 0 2.0393 -0.1331 8.7468 H 0 0 0 0 0 0 -1.2876 -2.2592 7.4990 H 0 0 0 0 0 0 -1.3195 -0.1485 3.8728 H 0 0 0 0 0 0 -1.1606 0.6779 1.5571 H 0 0 0 0 0 0 3.1575 0.7415 1.8825 H 0 0 0 0 0 0 3.0118 -0.0768 4.1614 H 0 0 0 0 0 0 2.8461 0.5830 -0.4408 H 0 0 0 0 0 0 2.7961 2.2602 0.1312 H 0 0 0 0 0 0 0.0282 2.0417 -1.4652 H 0 0 0 0 0 0 -0.7503 2.9981 -3.4233 H 0 0 0 0 0 0 0.8504 3.6726 -3.6510 H 0 0 0 0 0 0 1.6072 1.4354 -4.6648 H 0 0 0 0 0 0 -0.0306 0.8413 -4.4788 H 0 0 0 0 0 0 1.4685 1.2890 -7.3160 H 0 0 0 0 0 0 -0.0261 0.4697 -6.8829 H 0 0 0 0 0 0 0.4385 0.6371 -9.7606 H 0 0 0 0 0 0 -1.2087 0.2837 -9.2114 H 0 0 0 0 0 0 -0.6790 -0.7823 -11.2534 H 0 0 0 0 0 0 -1.2416 -1.7383 -13.4359 H 0 0 0 0 0 0 -2.1921 -0.3131 -15.2356 H 0 0 0 0 0 0 -2.5818 2.1046 -14.8288 H 0 0 0 0 0 0 -2.1123 2.7114 -8.5847 H 0 0 0 0 0 0 0.2258 2.3390 -5.9440 N 0 3 0 0 0 0 0.7555 3.1858 -6.0890 H 0 0 0 0 0 0 -0.7612 2.5793 -5.9967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 35 3 0 0 0 36 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 M CHG 1 63 1 M END > ZINC03790144 > 2_R_9_4_1_3 > 24_S_36_26_23_25 > 26.2016 > 9.27036e-05 > 1 > 2_R_9_4_1_3 > 24_S_36_26_23_25 $$$$ ZINC03791580 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.0046 -7.8210 -1.0177 C 0 0 0 0 0 0 -2.2426 -6.9321 -0.8743 C 0 0 0 0 0 0 -1.9279 -5.8246 -0.0464 O 0 0 0 0 0 0 -2.8759 -4.9166 0.2177 C 0 0 0 0 0 0 -4.0426 -4.9531 -0.1720 O 0 0 0 0 0 0 -2.3892 -3.7931 1.1292 C 0 0 0 0 0 0 -2.6391 -4.0628 2.6275 C 0 0 1 0 0 0 -2.1576 -5.0095 2.8829 H 0 0 0 0 0 0 -1.9757 -2.9721 3.4686 C 0 0 0 0 0 0 -2.5920 -1.6994 3.6197 C 0 0 0 0 0 0 -1.9557 -0.6639 4.3431 C 0 0 0 0 0 0 -0.6981 -0.9358 4.9068 C 0 0 0 0 0 0 -0.0998 -2.1708 4.7669 C 0 0 0 0 0 0 -0.7097 -3.2143 4.0541 C 0 0 0 0 0 0 1.0999 -2.1683 5.3983 O 0 0 0 0 0 0 1.2772 -0.8677 5.8878 C 0 0 0 0 0 0 0.1049 -0.1218 5.6449 O 0 0 0 0 0 0 -4.0676 -4.2526 2.9051 N 0 0 0 0 0 0 -4.6432 -4.4183 4.1011 C 0 0 0 0 0 0 -4.0030 -4.5700 5.1427 O 0 0 0 0 0 0 -6.1769 -4.3922 4.1300 C 0 0 0 0 0 0 -6.7726 -3.9763 5.4943 C 0 0 0 0 0 0 -6.3202 -2.5800 5.9245 C 0 0 0 0 0 0 -6.9004 -1.5880 5.4918 O 0 0 0 0 0 0 -5.2709 -2.5446 6.7586 N 0 0 0 0 0 0 -4.4915 -1.4279 7.1420 C 0 0 0 0 0 0 -4.9950 -0.1066 7.2075 C 0 0 0 0 0 0 -4.1397 0.9646 7.5351 C 0 0 0 0 0 0 -2.7760 0.7243 7.8123 C 0 0 0 0 0 0 -2.2870 -0.5999 7.8041 C 0 0 0 0 0 0 -3.1411 -1.6682 7.4690 C 0 0 0 0 0 0 -1.8696 1.8375 8.0743 C 0 0 0 0 0 0 -2.2130 2.8033 8.9265 N 0 0 0 0 0 0 -0.6738 -8.1940 -0.0482 H 0 0 0 0 0 0 -1.2179 -8.6821 -1.6513 H 0 0 0 0 0 0 -0.1773 -7.2725 -1.4684 H 0 0 0 0 0 0 -3.0653 -7.5005 -0.4378 H 0 0 0 0 0 0 -2.5699 -6.5813 -1.8543 H 0 0 0 0 0 0 -2.8697 -2.8634 0.8249 H 0 0 0 0 0 0 -1.3211 -3.6591 0.9555 H 0 0 0 0 0 0 -3.5557 -1.5134 3.1667 H 0 0 0 0 0 0 -2.4243 0.3027 4.4507 H 0 0 0 0 0 0 -0.2137 -4.1686 3.9505 H 0 0 0 0 0 0 2.1217 -0.4082 5.3702 H 0 0 0 0 0 0 1.4927 -0.9103 6.9563 H 0 0 0 0 0 0 -4.6826 -4.2105 2.1030 H 0 0 0 0 0 0 -6.5403 -3.7111 3.3588 H 0 0 0 0 0 0 -6.5392 -5.3850 3.8627 H 0 0 0 0 0 0 -7.8611 -3.9766 5.4303 H 0 0 0 0 0 0 -6.5151 -4.7095 6.2601 H 0 0 0 0 0 0 -4.8425 -3.4519 6.8939 H 0 0 0 0 0 0 -6.0320 0.1032 6.9830 H 0 0 0 0 0 0 -4.5374 1.9701 7.5335 H 0 0 0 0 0 0 -1.2491 -0.8084 8.0236 H 0 0 0 0 0 0 -2.7411 -2.6730 7.4225 H 0 0 0 0 0 0 -0.0357 2.6548 7.5664 H 0 0 0 0 0 0 -3.0863 2.7072 9.4291 H 0 0 0 0 0 0 -1.6307 3.6010 9.1300 H 0 0 0 0 0 0 -0.6930 1.8999 7.4519 N 0 3 0 0 0 0 -0.4908 1.1888 6.7467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 59 2 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03791580 > 7_S_18_9_6_8 > -53.4788 > 7.93039e-05 > 1 > 7_S_18_9_6_8 $$$$ ZINC03795710 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.1820 0.0952 3.2928 C 0 0 0 0 0 0 5.4454 0.5768 2.0343 C 0 0 0 0 0 0 5.3869 -0.5423 0.9815 C 0 0 0 0 0 0 4.0378 1.1089 2.3932 C 0 0 0 0 0 0 3.3178 1.6784 1.2302 N 0 0 0 0 0 0 3.9173 2.7856 0.5207 C 0 0 0 0 0 0 4.5744 3.7906 1.2761 C 0 0 0 0 0 0 5.1817 4.8947 0.6546 C 0 0 0 0 0 0 5.1387 5.0214 -0.7411 C 0 0 0 0 0 0 4.4907 4.0396 -1.5091 C 0 0 0 0 0 0 3.8855 2.9100 -0.9072 C 0 0 0 0 0 0 3.1957 1.9268 -1.8011 C 0 0 0 0 0 0 2.0627 1.4032 -1.5438 N 0 0 0 0 0 0 1.3695 1.7741 -0.3237 C 0 0 2 0 0 0 1.3257 2.8600 -0.1972 H 0 0 0 0 0 0 2.1103 1.1556 0.8808 C 0 0 0 0 0 0 1.6084 0.1719 1.4366 O 0 0 0 0 0 0 0.0167 1.2341 -0.3884 N 0 0 0 0 0 0 -1.1014 1.9618 -0.3123 C 0 0 0 0 0 0 -1.1018 3.1882 -0.3300 O 0 0 0 0 0 0 -2.1979 1.1941 -0.2433 N 0 0 0 0 0 0 -3.5352 1.6058 0.0021 C 0 0 0 0 0 0 -4.5668 0.8283 -0.5619 C 0 0 0 0 0 0 -5.9114 1.1551 -0.3155 C 0 0 0 0 0 0 -6.2276 2.2459 0.5156 C 0 0 0 0 0 0 -5.2161 3.0312 1.1166 C 0 0 0 0 0 0 -3.8675 2.6995 0.8383 C 0 0 0 0 0 0 -5.5683 4.1514 2.0239 C 0 0 0 0 0 0 -6.6902 5.5915 3.0550 N 0 0 0 0 0 0 -5.4198 5.6453 3.4863 N 0 0 0 0 0 0 -4.6792 4.7287 2.8446 N 0 0 0 0 0 0 3.9223 1.5013 -3.0812 C 0 0 0 0 0 0 4.1444 -0.0219 -3.1303 C 0 0 0 0 0 0 3.1690 1.9859 -4.3331 C 0 0 0 0 0 0 5.6572 -0.7347 3.7676 H 0 0 0 0 0 0 7.1911 -0.2426 3.0549 H 0 0 0 0 0 0 6.2705 0.8956 4.0281 H 0 0 0 0 0 0 6.0338 1.3940 1.6152 H 0 0 0 0 0 0 4.7933 -1.3869 1.3339 H 0 0 0 0 0 0 4.9380 -0.1913 0.0534 H 0 0 0 0 0 0 6.3836 -0.9119 0.7399 H 0 0 0 0 0 0 4.1014 1.8588 3.1800 H 0 0 0 0 0 0 3.4877 0.2946 2.8676 H 0 0 0 0 0 0 4.6072 3.7488 2.3536 H 0 0 0 0 0 0 5.6657 5.6534 1.2529 H 0 0 0 0 0 0 5.5879 5.8786 -1.2219 H 0 0 0 0 0 0 4.4466 4.1748 -2.5800 H 0 0 0 0 0 0 -0.0357 0.2406 -0.2415 H 0 0 0 0 0 0 -2.0712 0.2095 -0.3900 H 0 0 0 0 0 0 -4.3365 -0.0164 -1.1935 H 0 0 0 0 0 0 -6.7048 0.5691 -0.7534 H 0 0 0 0 0 0 -7.2621 2.4862 0.7137 H 0 0 0 0 0 0 -3.0925 3.2965 1.2977 H 0 0 0 0 0 0 4.9132 1.9551 -3.0897 H 0 0 0 0 0 0 3.1979 -0.5646 -3.1397 H 0 0 0 0 0 0 4.6971 -0.3093 -4.0247 H 0 0 0 0 0 0 4.7149 -0.3681 -2.2690 H 0 0 0 0 0 0 3.0333 3.0679 -4.3225 H 0 0 0 0 0 0 3.7105 1.7307 -5.2439 H 0 0 0 0 0 0 2.1779 1.5339 -4.3993 H 0 0 0 0 0 0 -6.8151 4.6383 2.1196 N 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 31 2 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03795710 > 14_R_13_18_16_15 > 17.8302 > 7.39691e-05 > 1 > 14_R_13_18_16_15 $$$$ ZINC03796166 3D Structure written by MMmdl. 74 76 0 0 1 0 999 V2000 1.6160 -4.7718 7.7834 C 0 0 0 0 0 0 1.4151 -4.3332 6.3309 C 0 0 0 0 0 0 0.8240 -3.0426 6.3127 O 0 0 0 0 0 0 0.5330 -2.4687 5.1422 C 0 0 0 0 0 0 0.7584 -2.9462 4.0299 O 0 0 0 0 0 0 -0.1033 -1.0881 5.3445 C 0 0 2 0 0 0 0.5829 -0.4738 5.9275 H 0 0 0 0 0 0 -1.4566 -1.1934 6.0800 C 0 0 0 0 0 0 -2.1002 0.1673 6.4003 C 0 0 0 0 0 0 -3.3856 0.0111 7.1868 C 0 0 0 0 0 0 -4.5349 -0.5241 6.5663 C 0 0 0 0 0 0 -5.7292 -0.6741 7.2971 C 0 0 0 0 0 0 -5.7801 -0.2891 8.6503 C 0 0 0 0 0 0 -4.6359 0.2448 9.2729 C 0 0 0 0 0 0 -3.4402 0.3942 8.5439 C 0 0 0 0 0 0 0.3051 0.7945 3.7035 C 0 0 1 0 0 0 -0.1270 1.4915 4.4220 H 0 0 0 0 0 0 1.8465 0.7934 3.7970 C 0 0 0 0 0 0 -0.1417 1.1756 2.2884 C 0 0 0 0 0 0 -0.1680 0.2536 1.4740 O 0 0 0 0 0 0 -0.5370 2.4451 2.0017 N 0 0 0 0 0 0 0.1000 3.6132 2.6178 C 0 0 0 0 0 0 1.0868 4.2468 1.6402 C 0 0 0 0 0 0 2.0981 5.1044 2.1202 C 0 0 0 0 0 0 3.0074 5.6966 1.2229 C 0 0 0 0 0 0 2.9082 5.4379 -0.1573 C 0 0 0 0 0 0 1.8967 4.5897 -0.6462 C 0 0 0 0 0 0 0.9809 3.9948 0.2444 C 0 0 0 0 0 0 -0.1143 3.0754 -0.2944 C 0 0 0 0 0 0 -1.2219 2.8401 0.7512 C 0 0 1 0 0 0 -1.7290 3.7899 0.9245 H 0 0 0 0 0 0 -2.2942 1.8336 0.2800 C 0 0 0 0 0 0 -2.3239 1.2797 -0.8164 O 0 0 0 0 0 0 -3.1507 1.6018 1.2891 O 0 0 0 0 0 0 -4.0303 0.4875 1.2615 C 0 0 0 0 0 0 -3.2806 -0.7654 1.7816 C 0 0 0 0 0 0 -2.8644 -0.5465 3.1265 O 0 0 0 0 0 0 -5.3210 0.8572 2.0273 C 0 0 0 0 0 0 -5.1134 0.9027 3.4352 O 0 0 0 0 0 0 2.0685 -5.7629 7.8287 H 0 0 0 0 0 0 2.2716 -4.0838 8.3179 H 0 0 0 0 0 0 0.6666 -4.8169 8.3177 H 0 0 0 0 0 0 0.7728 -5.0453 5.8100 H 0 0 0 0 0 0 2.3728 -4.3124 5.8083 H 0 0 0 0 0 0 -2.1503 -1.8111 5.5064 H 0 0 0 0 0 0 -1.3115 -1.7203 7.0255 H 0 0 0 0 0 0 -1.4055 0.7867 6.9697 H 0 0 0 0 0 0 -2.3311 0.7203 5.4897 H 0 0 0 0 0 0 -4.5106 -0.8279 5.5303 H 0 0 0 0 0 0 -6.6080 -1.0879 6.8234 H 0 0 0 0 0 0 -6.6962 -0.4052 9.2125 H 0 0 0 0 0 0 -4.6769 0.5383 10.3125 H 0 0 0 0 0 0 -2.5716 0.8039 9.0393 H 0 0 0 0 0 0 2.2020 0.5936 4.8076 H 0 0 0 0 0 0 2.2873 0.0451 3.1352 H 0 0 0 0 0 0 2.2672 1.7562 3.5020 H 0 0 0 0 0 0 -0.6641 4.3535 2.8613 H 0 0 0 0 0 0 0.6148 3.4030 3.5535 H 0 0 0 0 0 0 2.1837 5.3199 3.1755 H 0 0 0 0 0 0 3.7817 6.3549 1.5911 H 0 0 0 0 0 0 3.6067 5.8952 -0.8438 H 0 0 0 0 0 0 1.8274 4.4008 -1.7085 H 0 0 0 0 0 0 -0.5426 3.5148 -1.1968 H 0 0 0 0 0 0 0.3431 2.1315 -0.5968 H 0 0 0 0 0 0 -4.3266 0.3010 0.2273 H 0 0 0 0 0 0 -3.9511 -1.6257 1.7538 H 0 0 0 0 0 0 -2.4299 -1.0136 1.1459 H 0 0 0 0 0 0 -3.6207 -0.0693 3.4980 H 0 0 0 0 0 0 -5.7052 1.8169 1.6772 H 0 0 0 0 0 0 -6.0949 0.1168 1.8185 H 0 0 0 0 0 0 -5.8962 1.2612 3.8395 H 0 0 0 0 0 0 -0.2554 -0.5483 3.9777 N 0 3 0 0 0 0 -1.2397 -0.5669 3.6883 H 0 0 0 0 0 0 0.1961 -1.2064 3.3476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 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 8 1 0 0 0 6 72 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 72 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 39 71 1 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 M CHG 1 72 1 M END > ZINC03796166 > 6_S_72_4_8_7 > 16_S_72_19_18_17 > 30_S_21_32_29_31 > -29.6143 > 9.27451e-05 > 1 > 6_S_72_4_8_7 > 16_S_72_19_18_17 > 30_S_21_32_29_31 $$$$ ZINC03796181 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.2164 7.1289 -2.0798 C 0 0 0 0 0 0 1.2469 6.8608 -0.5660 S 0 0 0 0 0 0 0.5961 8.1175 -0.1818 O 0 0 0 0 0 0 2.0379 6.0785 0.3924 O 0 0 0 0 0 0 -0.0367 5.8442 -1.0988 N 0 0 0 0 0 0 -0.1255 4.5017 -1.0761 C 0 0 0 0 0 0 1.0167 3.6750 -1.1541 C 0 0 0 0 0 0 0.8900 2.2743 -1.1025 C 0 0 0 0 0 0 -0.3833 1.6817 -0.9769 C 0 0 0 0 0 0 -1.5295 2.5022 -0.9255 C 0 0 0 0 0 0 -1.3993 3.9035 -0.9778 C 0 0 0 0 0 0 -0.5127 0.1766 -0.8708 C 0 0 0 0 0 0 -0.3559 -0.2885 0.5888 C 0 0 0 0 0 0 0.5880 -2.5636 0.1334 C 0 0 0 0 0 0 0.5898 -3.9098 0.8682 C 0 0 0 0 0 0 -0.3014 -3.7094 2.1186 C 0 0 2 0 0 0 -1.2459 -4.1764 1.8267 H 0 0 0 0 0 0 -0.5995 -2.2029 2.1502 C 0 0 0 0 0 0 0.0866 -4.3960 3.4860 C 0 0 0 0 0 0 1.2839 -3.7315 4.2384 C 0 0 0 0 0 0 2.2898 -2.9796 3.5766 C 0 0 0 0 0 0 3.3674 -2.4154 4.2863 C 0 0 0 0 0 0 3.4720 -2.5953 5.6756 C 0 0 0 0 0 0 2.4986 -3.3470 6.3534 C 0 0 0 0 0 0 1.4239 -3.9111 5.6419 C 0 0 0 0 0 0 -1.2131 -4.3227 4.3426 C 0 0 0 0 0 0 -2.1977 -5.3479 4.3201 C 0 0 0 0 0 0 -3.3864 -5.2344 5.0659 C 0 0 0 0 0 0 -3.6287 -4.0883 5.8417 C 0 0 0 0 0 0 -2.6818 -3.0509 5.8635 C 0 0 0 0 0 0 -1.4947 -3.1644 5.1160 C 0 0 0 0 0 0 0.4740 -5.8905 3.2121 C 0 0 0 0 0 0 0.0120 -6.4901 2.2457 O 0 0 0 0 0 0 1.3084 -6.5234 4.0316 N 0 0 0 0 0 0 1.5870 7.6073 -2.8268 H 0 0 0 0 0 0 3.0505 7.7845 -1.8349 H 0 0 0 0 0 0 2.5915 6.1778 -2.4472 H 0 0 0 0 0 0 -0.9177 6.3307 -1.0352 H 0 0 0 0 0 0 2.0037 4.1060 -1.2377 H 0 0 0 0 0 0 1.7835 1.6688 -1.1514 H 0 0 0 0 0 0 -2.5170 2.0721 -0.8387 H 0 0 0 0 0 0 -2.2888 4.5159 -0.9284 H 0 0 0 0 0 0 -1.4817 -0.1250 -1.2723 H 0 0 0 0 0 0 0.2434 -0.2772 -1.5133 H 0 0 0 0 0 0 0.6063 0.0395 0.9877 H 0 0 0 0 0 0 -1.1205 0.2021 1.1948 H 0 0 0 0 0 0 0.4433 -2.6865 -0.9414 H 0 0 0 0 0 0 1.5509 -2.0699 0.2802 H 0 0 0 0 0 0 1.6022 -4.2445 1.0954 H 0 0 0 0 0 0 0.1628 -4.6890 0.2330 H 0 0 0 0 0 0 0.1226 -1.6649 2.7649 H 0 0 0 0 0 0 -1.5908 -1.9903 2.5545 H 0 0 0 0 0 0 2.2768 -2.8135 2.5159 H 0 0 0 0 0 0 4.1257 -1.8467 3.7661 H 0 0 0 0 0 0 4.3006 -2.1640 6.2205 H 0 0 0 0 0 0 2.5779 -3.4923 7.4222 H 0 0 0 0 0 0 0.6954 -4.4877 6.1970 H 0 0 0 0 0 0 -2.0737 -6.2450 3.7299 H 0 0 0 0 0 0 -4.1161 -6.0320 5.0429 H 0 0 0 0 0 0 -4.5394 -4.0067 6.4188 H 0 0 0 0 0 0 -2.8663 -2.1692 6.4614 H 0 0 0 0 0 0 -0.7910 -2.3456 5.1605 H 0 0 0 0 0 0 1.7145 -6.0270 4.8121 H 0 0 0 0 0 0 1.5288 -7.4906 3.8513 H 0 0 0 0 0 0 -0.4938 -1.7581 0.7451 N 0 3 1 0 0 0 -1.3582 -2.0395 0.3010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 65 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 65 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 65 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 32 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03796181 > 16_S_18_19_15_17 > 65_R_18_13_14_66 > 13.1605 > 9.66359e-05 > 1 > 16_S_18_19_15_17 > 65_R_18_13_14_66 $$$$ ZINC03796506 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.3076 -2.6096 6.2193 C 0 0 0 0 0 0 3.3596 -3.3906 6.8999 C 0 0 0 0 0 0 2.2971 -3.9823 6.1925 C 0 0 0 0 0 0 2.1440 -3.8018 4.7905 C 0 0 0 0 0 0 3.1244 -3.0194 4.1257 C 0 0 0 0 0 0 4.1899 -2.4277 4.8314 C 0 0 0 0 0 0 0.9617 -4.4973 4.0424 C 0 0 0 0 0 0 -0.3343 -4.4659 4.9068 C 0 0 0 0 0 0 -1.2891 -5.5190 4.8843 C 0 0 0 0 0 0 -2.4763 -5.4438 5.6373 C 0 0 0 0 0 0 -2.7472 -4.3093 6.4205 C 0 0 0 0 0 0 -1.8305 -3.2451 6.4427 C 0 0 0 0 0 0 -0.6449 -3.3203 5.6880 C 0 0 0 0 0 0 0.5454 -3.8158 2.6807 C 0 0 2 0 0 0 -0.3868 -4.3090 2.3923 H 0 0 0 0 0 0 1.4339 -3.9840 1.4235 C 0 0 0 0 0 0 1.3886 -2.6345 0.6961 C 0 0 0 0 0 0 0.2034 -2.3190 2.7217 C 0 0 0 0 0 0 0.3768 -0.3906 1.1667 C 0 0 0 0 0 0 0.1963 0.0741 -0.2906 C 0 0 0 0 0 0 0.2656 1.5841 -0.3990 C 0 0 0 0 0 0 -0.9106 2.3578 -0.2773 C 0 0 0 0 0 0 -0.8411 3.7636 -0.3506 C 0 0 0 0 0 0 0.4030 4.3926 -0.5432 C 0 0 0 0 0 0 1.5776 3.6287 -0.6804 C 0 0 0 0 0 0 1.5088 2.2228 -0.6071 C 0 0 0 0 0 0 0.4783 6.1795 -0.6167 S 0 0 0 0 0 0 -0.0268 6.7323 0.6456 O 0 0 0 0 0 0 1.7879 6.5650 -1.1566 O 0 0 0 0 0 0 -0.6630 6.5610 -1.8156 N 0 0 0 0 0 0 1.3907 -5.9787 3.7591 C 0 0 0 0 0 0 0.9429 -6.5859 2.7908 O 0 0 0 0 0 0 2.2451 -6.5920 4.5729 N 0 0 0 0 0 0 5.1272 -2.1576 6.7612 H 0 0 0 0 0 0 3.4493 -3.5377 7.9677 H 0 0 0 0 0 0 1.5886 -4.5815 6.7496 H 0 0 0 0 0 0 3.1008 -2.8504 3.0657 H 0 0 0 0 0 0 4.9294 -1.8368 4.3089 H 0 0 0 0 0 0 -1.1426 -6.4091 4.2887 H 0 0 0 0 0 0 -3.1828 -6.2621 5.6142 H 0 0 0 0 0 0 -3.6565 -4.2571 7.0032 H 0 0 0 0 0 0 -2.0372 -2.3723 7.0464 H 0 0 0 0 0 0 0.0350 -2.4817 5.7331 H 0 0 0 0 0 0 2.4569 -4.2911 1.6422 H 0 0 0 0 0 0 1.0250 -4.7717 0.7868 H 0 0 0 0 0 0 1.2418 -2.7562 -0.3785 H 0 0 0 0 0 0 2.3371 -2.1133 0.8407 H 0 0 0 0 0 0 0.9136 -1.7630 3.3342 H 0 0 0 0 0 0 -0.7910 -2.1377 3.1335 H 0 0 0 0 0 0 1.3303 -0.0332 1.5609 H 0 0 0 0 0 0 -0.3999 0.0720 1.7791 H 0 0 0 0 0 0 -0.7626 -0.2630 -0.6880 H 0 0 0 0 0 0 0.9647 -0.3519 -0.9376 H 0 0 0 0 0 0 -1.8728 1.8893 -0.1255 H 0 0 0 0 0 0 -1.7294 4.3725 -0.2537 H 0 0 0 0 0 0 2.5238 4.1290 -0.8343 H 0 0 0 0 0 0 2.4191 1.6492 -0.7110 H 0 0 0 0 0 0 -0.9060 7.5451 -1.7160 H 0 0 0 0 0 0 -0.2444 6.3948 -2.7281 H 0 0 0 0 0 0 2.6393 -6.0890 5.3552 H 0 0 0 0 0 0 2.4920 -7.5517 4.3866 H 0 0 0 0 0 0 0.2865 -1.8648 1.3180 N 0 3 1 0 0 0 -0.5714 -2.1722 0.8785 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 62 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 62 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03796506 > 14_S_18_7_16_15 > 62_R_18_19_17_63 > 48.7289 > 9.8231e-05 > 1 > 14_S_18_7_16_15 > 62_R_18_19_17_63 $$$$ ZINC03800681 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -1.5351 4.6065 4.9968 C 0 0 0 0 0 0 -2.0539 3.2245 4.6369 C 0 0 0 0 0 0 -1.8488 2.6934 3.2093 C 0 0 2 0 0 0 -1.7077 1.1412 3.2027 C 0 0 2 0 0 0 -1.9962 0.8448 2.1951 H 0 0 0 0 0 0 -2.7489 0.5362 4.1528 C 0 0 0 0 0 0 -3.1756 1.2471 5.2409 C 0 0 0 0 0 0 -2.6632 2.5261 5.5151 N 0 0 0 0 0 0 -4.1707 0.7699 6.2889 C 0 0 0 0 0 0 -3.2708 -0.7980 3.7221 C 0 0 0 0 0 0 -2.6409 -1.5316 2.9504 O 0 0 0 0 0 0 -4.4743 -1.1333 4.2602 O 0 0 0 0 0 0 -5.1963 -2.3061 3.8784 C 0 0 0 0 0 0 -4.4610 -3.4997 4.4074 C 0 0 0 0 0 0 -4.4649 -4.2318 5.5629 C 0 0 0 0 0 0 -3.3406 -5.1076 5.4830 C 0 0 0 0 0 0 -2.7431 -4.8360 4.2833 C 0 0 0 0 0 0 -3.4869 -3.9529 3.5883 O 0 0 0 0 0 0 -1.4554 -5.1499 3.6108 C 0 0 0 0 0 0 -0.1604 -3.1985 4.4216 C 0 0 0 0 0 0 0.0865 -3.9381 2.0809 C 0 0 0 0 0 0 -0.2861 0.6095 3.4678 C 0 0 0 0 0 0 0.2842 0.7169 4.7576 C 0 0 0 0 0 0 1.6017 0.2860 5.0008 C 0 0 0 0 0 0 2.3672 -0.2611 3.9557 C 0 0 0 0 0 0 1.8075 -0.3873 2.6712 C 0 0 0 0 0 0 0.4848 0.0400 2.4229 C 0 0 0 0 0 0 -0.0576 -0.1261 1.1758 O 0 0 0 0 0 0 0.5787 0.6197 0.1400 C 0 0 0 0 0 0 -0.4744 1.4129 -0.6443 C 0 0 0 0 0 0 -1.6498 1.4446 -0.2944 O 0 0 0 0 0 0 -0.0762 2.0758 -1.7241 N 0 0 0 0 0 0 -0.8558 3.4966 2.3421 C 0 0 0 0 0 0 0.3400 3.2164 2.2427 O 0 0 0 0 0 0 -1.4416 4.5413 1.7356 O 0 0 0 0 0 0 -0.6659 5.3790 0.8971 C 0 0 0 0 0 0 -1.8191 4.8689 6.0167 H 0 0 0 0 0 0 -0.4469 4.6371 4.9348 H 0 0 0 0 0 0 -1.9535 5.3610 4.3305 H 0 0 0 0 0 0 -2.8087 2.8779 2.7258 H 0 0 0 0 0 0 -3.9233 -0.2313 6.6418 H 0 0 0 0 0 0 -4.1707 1.4273 7.1598 H 0 0 0 0 0 0 -5.1835 0.7667 5.8853 H 0 0 0 0 0 0 -6.2015 -2.2630 4.2978 H 0 0 0 0 0 0 -5.2938 -2.3561 2.7930 H 0 0 0 0 0 0 -5.1475 -4.1024 6.3919 H 0 0 0 0 0 0 -2.9818 -5.7868 6.2445 H 0 0 0 0 0 0 -0.8130 -5.7613 4.2465 H 0 0 0 0 0 0 -1.6650 -5.7302 2.7107 H 0 0 0 0 0 0 0.6877 -3.7747 4.7937 H 0 0 0 0 0 0 0.1973 -2.2085 4.1469 H 0 0 0 0 0 0 -0.8678 -3.0612 5.2408 H 0 0 0 0 0 0 -0.4504 -4.3267 1.2142 H 0 0 0 0 0 0 0.4552 -2.9469 1.8119 H 0 0 0 0 0 0 0.9455 -4.5829 2.2719 H 0 0 0 0 0 0 -0.2766 1.1550 5.5708 H 0 0 0 0 0 0 2.0315 0.3976 5.9867 H 0 0 0 0 0 0 3.3864 -0.5715 4.1377 H 0 0 0 0 0 0 2.4005 -0.8062 1.8715 H 0 0 0 0 0 0 1.0897 -0.0714 -0.5306 H 0 0 0 0 0 0 1.3254 1.3193 0.5219 H 0 0 0 0 0 0 0.8886 2.0694 -2.0133 H 0 0 0 0 0 0 -0.7742 2.5866 -2.2420 H 0 0 0 0 0 0 -0.2426 4.8112 0.0675 H 0 0 0 0 0 0 -1.2890 6.1725 0.4848 H 0 0 0 0 0 0 0.1496 5.8405 1.4556 H 0 0 0 0 0 0 -0.8027 -3.8595 3.2608 N 0 3 0 0 0 0 -1.5702 -3.2416 2.9949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 67 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 67 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 67 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03800681 > 4_S_6_22_3_5 > 10.6248 > 6.36705e-05 > 1 > 3_S_33_2_4_40 > 4_S_6_22_3_5 $$$$ ZINC03800681 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -1.6321 4.4402 6.4079 C 0 0 0 0 0 0 -1.9676 3.3824 5.3678 C 0 0 0 0 0 0 -1.3507 3.2432 4.1568 C 0 0 0 0 0 0 -1.7927 2.1185 3.2098 C 0 0 2 0 0 0 -1.7794 2.5312 2.2029 H 0 0 0 0 0 0 -3.2879 1.7826 3.4464 C 0 0 2 0 0 0 -3.6320 1.7746 4.9447 C 0 0 0 0 0 0 -2.9934 2.5076 5.7700 N 0 0 0 0 0 0 -4.7870 0.9189 5.4365 C 0 0 0 0 0 0 -3.8072 0.6120 2.5917 C 0 0 0 0 0 0 -4.3177 0.8153 1.4883 O 0 0 0 0 0 0 -3.5751 -0.5990 3.1118 O 0 0 0 0 0 0 -3.9729 -1.7475 2.3894 C 0 0 0 0 0 0 -3.5752 -2.9180 3.2267 C 0 0 0 0 0 0 -4.2654 -3.9509 3.7962 C 0 0 0 0 0 0 -3.3124 -4.7226 4.5178 C 0 0 0 0 0 0 -2.1050 -4.1102 4.3268 C 0 0 0 0 0 0 -2.2507 -3.0192 3.5293 O 0 0 0 0 0 0 -0.7137 -4.3898 4.7849 C 0 0 0 0 0 0 0.1719 -4.8673 2.5135 C 0 0 0 0 0 0 1.2225 -5.8847 4.4925 C 0 0 0 0 0 0 -0.8380 0.9092 3.2310 C 0 0 0 0 0 0 -0.2315 0.4942 4.4393 C 0 0 0 0 0 0 0.7293 -0.5344 4.4445 C 0 0 0 0 0 0 1.0856 -1.1702 3.2411 C 0 0 0 0 0 0 0.4556 -0.7969 2.0390 C 0 0 0 0 0 0 -0.5034 0.2369 2.0314 C 0 0 0 0 0 0 -1.1241 0.5790 0.8607 O 0 0 0 0 0 0 -0.2943 1.2919 -0.0530 C 0 0 0 0 0 0 -1.1007 2.4312 -0.6813 C 0 0 0 0 0 0 -0.5380 3.3460 -1.2684 O 0 0 0 0 0 0 -2.4251 2.3999 -0.5638 N 0 0 0 0 0 0 -0.2889 4.1803 3.6564 C 0 0 0 0 0 0 0.0654 5.2148 4.2222 O 0 0 0 0 0 0 0.2446 3.7851 2.4822 O 0 0 0 0 0 0 1.1923 4.6127 1.8279 C 0 0 0 0 0 0 -2.2072 4.2975 7.3236 H 0 0 0 0 0 0 -0.5755 4.4016 6.6742 H 0 0 0 0 0 0 -1.8589 5.4373 6.0292 H 0 0 0 0 0 0 -3.8376 2.6437 3.0648 H 0 0 0 0 0 0 -4.4726 -0.1180 5.5515 H 0 0 0 0 0 0 -5.1336 1.2734 6.4081 H 0 0 0 0 0 0 -5.6309 0.9662 4.7483 H 0 0 0 0 0 0 -5.0507 -1.7405 2.2203 H 0 0 0 0 0 0 -3.4736 -1.7810 1.4200 H 0 0 0 0 0 0 -5.3319 -4.1153 3.7202 H 0 0 0 0 0 0 -3.5037 -5.6070 5.1103 H 0 0 0 0 0 0 -0.1418 -3.4613 4.8356 H 0 0 0 0 0 0 -0.7556 -4.7798 5.8034 H 0 0 0 0 0 0 0.8079 -3.9819 2.4997 H 0 0 0 0 0 0 0.6452 -5.6286 1.8914 H 0 0 0 0 0 0 -0.7726 -4.6084 2.0324 H 0 0 0 0 0 0 1.0391 -6.3316 5.4712 H 0 0 0 0 0 0 1.6649 -6.6572 3.8611 H 0 0 0 0 0 0 1.9594 -5.0890 4.6175 H 0 0 0 0 0 0 -0.4733 0.9877 5.3705 H 0 0 0 0 0 0 1.2131 -0.8056 5.3720 H 0 0 0 0 0 0 1.8541 -1.9278 3.2379 H 0 0 0 0 0 0 0.7207 -1.2849 1.1127 H 0 0 0 0 0 0 0.0534 0.6189 -0.8369 H 0 0 0 0 0 0 0.5873 1.7178 0.4313 H 0 0 0 0 0 0 -2.8675 1.6437 -0.0575 H 0 0 0 0 0 0 -2.9632 3.1412 -0.9825 H 0 0 0 0 0 0 2.0806 4.7508 2.4455 H 0 0 0 0 0 0 1.4971 4.1566 0.8860 H 0 0 0 0 0 0 0.7656 5.5921 1.6074 H 0 0 0 0 0 0 -0.0322 -5.3656 3.8979 N 0 3 0 0 0 0 -0.6686 -6.1483 3.8248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 40 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 67 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 67 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 67 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03800681 > 4_R_3_22_6_5 > 6_R_10_7_4_40 > 20.2891 > 0.000117319 > 1 > 4_R_3_22_6_5 > 6_R_10_7_4_40 $$$$ ZINC03800681 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -4.0252 4.8786 3.5938 C 0 0 0 0 0 0 -3.5649 3.6379 3.8321 C 0 0 0 0 0 0 -2.3793 3.0326 3.0552 C 0 0 2 0 0 0 -2.1154 1.5358 3.4056 C 0 0 2 0 0 0 -1.8012 1.0978 2.4604 H 0 0 0 0 0 0 -3.4425 0.8069 3.7571 C 0 0 2 0 0 0 -4.2869 1.6144 4.7570 C 0 0 0 0 0 0 -4.3043 2.8861 4.7502 N 0 0 0 0 0 0 -5.1591 0.8704 5.7555 C 0 0 0 0 0 0 -3.2946 -0.6992 4.0590 C 0 0 0 0 0 0 -3.6988 -1.5419 3.2498 O 0 0 0 0 0 0 -2.6810 -0.9743 5.2333 O 0 0 0 0 0 0 -2.4946 -2.3097 5.6873 C 0 0 0 0 0 0 -1.3972 -2.9322 4.8787 C 0 0 0 0 0 0 -0.0388 -3.0222 5.0009 C 0 0 0 0 0 0 0.4281 -3.6755 3.8237 C 0 0 0 0 0 0 -0.6801 -3.9316 3.0663 C 0 0 0 0 0 0 -1.7958 -3.5323 3.7284 O 0 0 0 0 0 0 -0.9328 -4.4946 1.7083 C 0 0 0 0 0 0 -2.0004 -2.5162 0.6475 C 0 0 0 0 0 0 -2.8319 -4.7786 0.1433 C 0 0 0 0 0 0 -0.9666 1.2966 4.4091 C 0 0 0 0 0 0 -1.0373 1.8726 5.6989 C 0 0 0 0 0 0 -0.0077 1.6762 6.6343 C 0 0 0 0 0 0 1.1100 0.9002 6.2890 C 0 0 0 0 0 0 1.1988 0.3279 5.0076 C 0 0 0 0 0 0 0.1673 0.5202 4.0532 C 0 0 0 0 0 0 0.2106 -0.0248 2.7875 O 0 0 0 0 0 0 1.4506 -0.5371 2.3194 C 0 0 0 0 0 0 1.2663 -0.9269 0.8562 C 0 0 0 0 0 0 1.0771 -2.0958 0.5299 O 0 0 0 0 0 0 1.2613 0.0514 -0.0415 N 0 0 0 0 0 0 -1.1038 3.9070 3.0551 C 0 0 0 0 0 0 -0.9385 4.8513 3.8273 O 0 0 0 0 0 0 -0.2120 3.5126 2.1277 O 0 0 0 0 0 0 1.0187 4.2099 2.0359 C 0 0 0 0 0 0 -4.0336 0.8332 2.8416 H 0 0 0 0 0 0 -4.8804 5.2712 4.1258 H 0 0 0 0 0 0 -3.5498 5.5324 2.8772 H 0 0 0 0 0 0 -2.7292 3.0480 2.0229 H 0 0 0 0 0 0 -4.5487 0.4330 6.5453 H 0 0 0 0 0 0 -5.8670 1.5546 6.2258 H 0 0 0 0 0 0 -5.7356 0.0860 5.2655 H 0 0 0 0 0 0 -2.2215 -2.2923 6.7425 H 0 0 0 0 0 0 -3.4200 -2.8803 5.5976 H 0 0 0 0 0 0 0.5469 -2.6321 5.8221 H 0 0 0 0 0 0 1.4519 -3.8945 3.5525 H 0 0 0 0 0 0 -0.0805 -4.3301 1.0481 H 0 0 0 0 0 0 -1.0433 -5.5755 1.8064 H 0 0 0 0 0 0 -1.3709 -2.4844 -0.2424 H 0 0 0 0 0 0 -2.9656 -2.0761 0.3940 H 0 0 0 0 0 0 -1.5504 -1.8798 1.4111 H 0 0 0 0 0 0 -3.0571 -5.7575 0.5695 H 0 0 0 0 0 0 -3.7756 -4.3441 -0.1904 H 0 0 0 0 0 0 -2.1977 -4.9261 -0.7327 H 0 0 0 0 0 0 -1.8783 2.4904 5.9797 H 0 0 0 0 0 0 -0.0739 2.1304 7.6132 H 0 0 0 0 0 0 1.9041 0.7518 7.0068 H 0 0 0 0 0 0 2.0761 -0.2601 4.7882 H 0 0 0 0 0 0 1.7545 -1.4163 2.8868 H 0 0 0 0 0 0 2.2406 0.2116 2.4019 H 0 0 0 0 0 0 1.3737 1.0069 0.2640 H 0 0 0 0 0 0 1.1788 -0.1734 -1.0201 H 0 0 0 0 0 0 1.5739 4.1393 2.9724 H 0 0 0 0 0 0 1.6324 3.7843 1.2425 H 0 0 0 0 0 0 0.8527 5.2644 1.8104 H 0 0 0 0 0 0 -2.1715 -3.9038 1.1384 N 0 3 0 0 0 0 -2.7884 -3.8231 1.9397 H 0 0 0 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 37 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 67 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 67 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 67 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03800681 > 4_R_22_6_3_5 > 6_R_10_7_4_37 > -1.17772 > 0.00013449 > 1 > 3_S_33_2_4_40 > 4_R_22_6_3_5 > 6_R_10_7_4_37 $$$$ ZINC03800681 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -2.0205 4.7603 5.0626 C 0 0 0 0 0 0 -2.3400 3.5928 4.4783 C 0 0 0 0 0 0 -1.3357 2.8236 3.6054 C 0 0 1 0 0 0 -1.6303 1.2970 3.5984 C 0 0 2 0 0 0 -1.2913 0.8929 2.6502 H 0 0 0 0 0 0 -3.1500 0.9725 3.5792 C 0 0 2 0 0 0 -3.9806 1.9104 4.4672 C 0 0 0 0 0 0 -3.5820 3.0616 4.8334 N 0 0 0 0 0 0 -5.3719 1.4532 4.8734 C 0 0 0 0 0 0 -3.4788 -0.5283 3.7153 C 0 0 0 0 0 0 -3.8305 -1.1866 2.7322 O 0 0 0 0 0 0 -3.3069 -1.0236 4.9590 O 0 0 0 0 0 0 -3.5101 -2.4044 5.2328 C 0 0 0 0 0 0 -2.2512 -3.1408 4.8787 C 0 0 0 0 0 0 -1.2837 -3.7818 5.6007 C 0 0 0 0 0 0 -0.3212 -4.2510 4.6610 C 0 0 0 0 0 0 -0.7641 -3.8573 3.4290 C 0 0 0 0 0 0 -1.9567 -3.2167 3.5533 O 0 0 0 0 0 0 -0.2442 -3.9942 2.0337 C 0 0 0 0 0 0 -1.6550 -2.5621 0.5704 C 0 0 0 0 0 0 -1.2330 -4.9053 -0.0504 C 0 0 0 0 0 0 -0.7776 0.5662 4.6447 C 0 0 0 0 0 0 -0.9043 0.8960 6.0130 C 0 0 0 0 0 0 -0.1079 0.2566 6.9812 C 0 0 0 0 0 0 0.8288 -0.7171 6.5905 C 0 0 0 0 0 0 0.9634 -1.0538 5.2314 C 0 0 0 0 0 0 0.1641 -0.4205 4.2591 C 0 0 0 0 0 0 0.2912 -0.7946 2.9485 O 0 0 0 0 0 0 1.3035 -0.0841 2.2504 C 0 0 0 0 0 0 1.0823 -0.3215 0.7579 C 0 0 0 0 0 0 1.4056 -1.3869 0.2405 O 0 0 0 0 0 0 0.4497 0.6119 0.0550 N 0 0 0 0 0 0 -1.2120 3.4412 2.1899 C 0 0 0 0 0 0 -1.1956 2.7454 1.1689 O 0 0 0 0 0 0 -1.0275 4.7686 2.1983 O 0 0 0 0 0 0 -0.8952 5.4674 0.9725 C 0 0 0 0 0 0 -3.4791 1.2255 2.5710 H 0 0 0 0 0 0 -2.7147 5.2700 5.7162 H 0 0 0 0 0 0 -1.0621 5.2308 4.8982 H 0 0 0 0 0 0 -0.3488 2.9702 4.0459 H 0 0 0 0 0 0 -5.3150 0.7383 5.6942 H 0 0 0 0 0 0 -5.9692 2.3016 5.2110 H 0 0 0 0 0 0 -5.8937 0.9951 4.0331 H 0 0 0 0 0 0 -3.7286 -2.5251 6.2939 H 0 0 0 0 0 0 -4.3637 -2.7981 4.6791 H 0 0 0 0 0 0 -1.2613 -3.8811 6.6773 H 0 0 0 0 0 0 0.5926 -4.7893 4.8720 H 0 0 0 0 0 0 0.5049 -3.2301 1.8275 H 0 0 0 0 0 0 0.2751 -4.9506 1.9569 H 0 0 0 0 0 0 -0.9491 -2.2562 -0.2008 H 0 0 0 0 0 0 -2.6558 -2.5169 0.1392 H 0 0 0 0 0 0 -1.6152 -1.8288 1.3765 H 0 0 0 0 0 0 -1.1497 -5.9244 0.3306 H 0 0 0 0 0 0 -2.1073 -4.8702 -0.7024 H 0 0 0 0 0 0 -0.3498 -4.6946 -0.6565 H 0 0 0 0 0 0 -1.6130 1.6465 6.3332 H 0 0 0 0 0 0 -0.2127 0.5194 8.0247 H 0 0 0 0 0 0 1.4426 -1.2050 7.3340 H 0 0 0 0 0 0 1.6779 -1.8079 4.9370 H 0 0 0 0 0 0 2.2887 -0.4534 2.5388 H 0 0 0 0 0 0 1.2721 0.9849 2.4714 H 0 0 0 0 0 0 0.0872 1.4538 0.4962 H 0 0 0 0 0 0 0.3432 0.4844 -0.9383 H 0 0 0 0 0 0 -1.7833 5.3365 0.3527 H 0 0 0 0 0 0 -0.7689 6.5328 1.1645 H 0 0 0 0 0 0 -0.0259 5.1161 0.4152 H 0 0 0 0 0 0 -1.3615 -3.9312 1.0574 N 0 3 0 0 0 0 -2.1670 -4.1947 1.6110 H 0 0 0 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 67 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 67 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 67 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03800681 > 4_R_22_6_3_5 > -7.92055 > 0.000135131 > 1 > 3_R_33_2_4_40 > 4_R_22_6_3_5 > 6_R_10_7_4_37 $$$$ ZINC03801144 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 3.0767 6.8529 1.7572 C 0 0 0 0 0 0 3.3925 6.1691 0.4211 C 0 0 0 0 0 0 2.3537 5.2769 0.0334 O 0 0 0 0 0 0 2.3582 4.0027 0.4623 C 0 0 0 0 0 0 3.2071 3.5175 1.2116 O 0 0 0 0 0 0 1.1625 3.1973 -0.0930 C 0 0 1 0 0 0 1.3284 1.6672 -0.1665 C 0 0 0 0 0 0 0.3206 0.8861 -0.2576 N 0 0 0 0 0 0 -1.0018 1.3546 -0.2855 C 0 0 0 0 0 0 -1.3166 2.6301 0.0849 C 0 0 0 0 0 0 -0.2108 3.6034 0.5221 C 0 0 1 0 0 0 -0.4447 4.5524 0.0430 H 0 0 0 0 0 0 -0.1697 3.8054 2.0479 C 0 0 0 0 0 0 -0.0095 2.6809 2.8916 C 0 0 0 0 0 0 0.0406 2.8297 4.2901 C 0 0 0 0 0 0 -0.0733 4.1076 4.8650 C 0 0 0 0 0 0 -0.2432 5.2330 4.0385 C 0 0 0 0 0 0 -0.2958 5.0916 2.6384 C 0 0 0 0 0 0 -0.5211 6.5192 1.6900 Cl 0 0 0 0 0 0 -2.7094 3.1793 -0.0083 C 0 0 0 0 0 0 -3.6232 2.6708 -0.6589 O 0 0 0 0 0 0 -2.8593 4.3287 0.6711 O 0 0 0 0 0 0 -4.1147 4.9870 0.6733 C 0 0 0 0 0 0 -2.0017 0.2989 -0.7346 C 0 0 0 0 0 0 2.7298 1.0607 -0.2157 C 0 0 0 0 0 0 2.6694 -0.2814 -0.6844 O 0 0 0 0 0 0 3.9211 -0.9154 -0.8481 C 0 0 0 0 0 0 3.5576 -2.3804 -1.1199 C 0 0 0 0 0 0 1.7818 -3.7657 -2.2278 C 0 0 0 0 0 0 0.8804 -3.6908 -3.4524 C 0 0 0 0 0 0 1.0004 -2.7387 -4.2137 O 0 0 0 0 0 0 -0.0042 -4.6542 -3.6699 N 0 0 0 0 0 0 2.1711 7.4543 1.6862 H 0 0 0 0 0 0 2.9380 6.1246 2.5568 H 0 0 0 0 0 0 3.8890 7.5174 2.0514 H 0 0 0 0 0 0 4.3503 5.6490 0.4755 H 0 0 0 0 0 0 3.4978 6.9265 -0.3559 H 0 0 0 0 0 0 1.1078 3.4977 -1.1396 H 0 0 0 0 0 0 0.0730 1.6888 2.4735 H 0 0 0 0 0 0 0.1633 1.9630 4.9242 H 0 0 0 0 0 0 -0.0371 4.2257 5.9387 H 0 0 0 0 0 0 -0.3386 6.2141 4.4808 H 0 0 0 0 0 0 -4.4112 5.2631 -0.3394 H 0 0 0 0 0 0 -4.8883 4.3478 1.1008 H 0 0 0 0 0 0 -4.0551 5.8966 1.2710 H 0 0 0 0 0 0 -1.5376 -0.6828 -0.8293 H 0 0 0 0 0 0 -2.8164 0.2066 -0.0151 H 0 0 0 0 0 0 -2.4265 0.5612 -1.7043 H 0 0 0 0 0 0 3.3677 1.6566 -0.8705 H 0 0 0 0 0 0 3.1622 1.0590 0.7856 H 0 0 0 0 0 0 4.4591 -0.4719 -1.6877 H 0 0 0 0 0 0 4.5436 -0.8266 0.0443 H 0 0 0 0 0 0 4.4145 -2.9329 -1.5080 H 0 0 0 0 0 0 3.2652 -2.8520 -0.1801 H 0 0 0 0 0 0 2.5408 -4.5317 -2.3945 H 0 0 0 0 0 0 1.2107 -4.0327 -1.3372 H 0 0 0 0 0 0 -0.1099 -5.4496 -3.0569 H 0 0 0 0 0 0 -0.5875 -4.5805 -4.4937 H 0 0 0 0 0 0 2.4132 -2.4445 -2.0567 N 0 3 0 0 0 0 2.6565 -2.1334 -2.9905 H 0 0 0 0 0 0 1.7090 -1.7884 -1.7334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03801144 > 11_S_13_10_6_12 > -10.3453 > 5.08147e-05 > 1 > 6_R_4_7_11_38 > 11_S_13_10_6_12 $$$$ ZINC03801144 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 2.7329 7.0406 1.6087 C 0 0 0 0 0 0 3.2809 5.8305 0.8484 C 0 0 0 0 0 0 2.4541 4.7117 1.1185 O 0 0 0 0 0 0 2.7076 3.5312 0.5357 C 0 0 0 0 0 0 3.6167 3.3449 -0.2752 O 0 0 0 0 0 0 1.7012 2.4996 0.9061 C 0 0 0 0 0 0 1.9873 1.1655 0.9552 C 0 0 0 0 0 0 0.9721 0.2137 1.1702 N 0 0 0 0 0 0 -0.2645 0.5125 1.0481 C 0 0 0 0 0 0 -0.7348 1.8808 0.5529 C 0 0 1 0 0 0 0.2481 2.9840 1.0262 C 0 0 1 0 0 0 0.1590 3.8221 0.3331 H 0 0 0 0 0 0 -0.1487 3.5163 2.4085 C 0 0 0 0 0 0 0.4339 2.9745 3.5790 C 0 0 0 0 0 0 0.0760 3.4615 4.8503 C 0 0 0 0 0 0 -0.8727 4.4930 4.9676 C 0 0 0 0 0 0 -1.4670 5.0315 3.8117 C 0 0 0 0 0 0 -1.1139 4.5477 2.5372 C 0 0 0 0 0 0 -1.8956 5.2276 1.1534 Cl 0 0 0 0 0 0 -0.8485 1.8790 -0.9869 C 0 0 0 0 0 0 -0.0594 1.2662 -1.7223 O 0 0 0 0 0 0 -1.8437 2.6619 -1.4148 O 0 0 0 0 0 0 -2.0786 2.8088 -2.8043 C 0 0 0 0 0 0 -1.3569 -0.4631 1.4253 C 0 0 0 0 0 0 3.3707 0.5401 0.7894 C 0 0 0 0 0 0 3.3800 -0.3280 -0.3354 O 0 0 0 0 0 0 3.3524 0.3446 -1.5847 C 0 0 0 0 0 0 2.7281 -0.6636 -2.5459 C 0 0 0 0 0 0 0.7745 -2.1946 -2.7562 C 0 0 0 0 0 0 -0.6397 -2.4115 -2.2345 C 0 0 0 0 0 0 -1.1433 -1.5812 -1.4911 O 0 0 0 0 0 0 -1.3002 -3.5004 -2.6048 N 0 0 0 0 0 0 1.7128 7.2702 1.2997 H 0 0 0 0 0 0 2.7240 6.8579 2.6836 H 0 0 0 0 0 0 3.3444 7.9243 1.4256 H 0 0 0 0 0 0 4.3052 5.6196 1.1590 H 0 0 0 0 0 0 3.2958 6.0346 -0.2233 H 0 0 0 0 0 0 -1.7308 2.0848 0.9480 H 0 0 0 0 0 0 1.1598 2.1770 3.5193 H 0 0 0 0 0 0 0.5291 3.0431 5.7384 H 0 0 0 0 0 0 -1.1485 4.8686 5.9428 H 0 0 0 0 0 0 -2.2015 5.8189 3.9022 H 0 0 0 0 0 0 -1.2078 3.2356 -3.3036 H 0 0 0 0 0 0 -2.3091 1.8468 -3.2640 H 0 0 0 0 0 0 -2.9251 3.4758 -2.9685 H 0 0 0 0 0 0 -0.9905 -1.4890 1.3834 H 0 0 0 0 0 0 -1.7021 -0.2621 2.4397 H 0 0 0 0 0 0 -2.2063 -0.3764 0.7472 H 0 0 0 0 0 0 4.2006 1.2432 0.7543 H 0 0 0 0 0 0 3.5582 -0.0705 1.6735 H 0 0 0 0 0 0 2.7429 1.2481 -1.5735 H 0 0 0 0 0 0 4.3610 0.6297 -1.8873 H 0 0 0 0 0 0 2.6242 -0.2288 -3.5410 H 0 0 0 0 0 0 3.3793 -1.5347 -2.6338 H 0 0 0 0 0 0 0.7260 -1.9647 -3.8216 H 0 0 0 0 0 0 1.3661 -3.1025 -2.6300 H 0 0 0 0 0 0 -0.9042 -4.1933 -3.2231 H 0 0 0 0 0 0 -2.2399 -3.6259 -2.2522 H 0 0 0 0 0 0 1.4054 -1.0762 -2.0282 N 0 3 0 0 0 0 0.7516 -0.2920 -2.0276 H 0 0 0 0 0 0 1.5013 -1.3269 -1.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03801144 > 11_R_13_6_10_12 > -39.4731 > 9.54748e-05 > 1 > 10_R_20_9_11_38 > 11_R_13_6_10_12 $$$$ ZINC03801144 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 2.3238 7.3290 2.3395 C 0 0 0 0 0 0 3.0827 6.0143 2.1441 C 0 0 0 0 0 0 2.3038 5.1523 1.3326 O 0 0 0 0 0 0 2.6839 3.8774 1.1711 C 0 0 0 0 0 0 3.7201 3.3807 1.6122 O 0 0 0 0 0 0 1.6742 3.0710 0.3290 C 0 0 1 0 0 0 2.1442 1.6457 -0.0186 C 0 0 0 0 0 0 1.3826 0.5158 0.3332 N 0 0 0 0 0 0 0.1290 0.6445 0.5425 C 0 0 0 0 0 0 -0.6327 1.9378 0.2612 C 0 0 1 0 0 0 0.1847 3.1357 0.8022 C 0 0 1 0 0 0 -0.1925 4.0363 0.3204 H 0 0 0 0 0 0 -0.0650 3.3206 2.3118 C 0 0 0 0 0 0 0.6631 2.5530 3.2535 C 0 0 0 0 0 0 0.4463 2.7081 4.6351 C 0 0 0 0 0 0 -0.5126 3.6264 5.0967 C 0 0 0 0 0 0 -1.2568 4.3824 4.1731 C 0 0 0 0 0 0 -1.0439 4.2324 2.7889 C 0 0 0 0 0 0 -2.0214 5.1666 1.7118 Cl 0 0 0 0 0 0 -0.9295 2.0821 -1.2503 C 0 0 0 0 0 0 -0.2452 1.5321 -2.1273 O 0 0 0 0 0 0 -1.9628 2.8986 -1.4819 O 0 0 0 0 0 0 -2.3690 3.1540 -2.8154 C 0 0 0 0 0 0 -0.6958 -0.4765 1.1348 C 0 0 0 0 0 0 3.2046 1.4576 -0.8223 C 0 0 0 0 0 0 3.5621 0.2276 -1.2884 O 0 0 0 0 0 0 3.3808 0.1024 -2.6875 C 0 0 0 0 0 0 2.6103 -1.2023 -2.8865 C 0 0 0 0 0 0 0.6777 -2.5045 -2.0496 C 0 0 0 0 0 0 -0.8156 -2.3369 -1.8138 C 0 0 0 0 0 0 -1.3273 -1.2376 -1.9709 O 0 0 0 0 0 0 -1.5319 -3.3903 -1.4452 N 0 0 0 0 0 0 2.1373 7.8218 1.3852 H 0 0 0 0 0 0 1.3618 7.1571 2.8235 H 0 0 0 0 0 0 2.8938 8.0163 2.9648 H 0 0 0 0 0 0 3.2724 5.5477 3.1123 H 0 0 0 0 0 0 4.0486 6.1960 1.6709 H 0 0 0 0 0 0 1.6883 3.5741 -0.6386 H 0 0 0 0 0 0 1.4114 1.8454 2.9251 H 0 0 0 0 0 0 1.0198 2.1251 5.3424 H 0 0 0 0 0 0 -0.6807 3.7494 6.1573 H 0 0 0 0 0 0 -2.0007 5.0813 4.5277 H 0 0 0 0 0 0 -1.5641 3.6194 -3.3856 H 0 0 0 0 0 0 -2.6630 2.2306 -3.3162 H 0 0 0 0 0 0 -3.2239 3.8304 -2.8198 H 0 0 0 0 0 0 -0.1716 -1.4294 1.0666 H 0 0 0 0 0 0 -0.8910 -0.2717 2.1881 H 0 0 0 0 0 0 -1.6541 -0.5646 0.6225 H 0 0 0 0 0 0 -1.5985 1.9063 0.7672 H 0 0 0 0 0 0 3.8370 2.2518 -1.1996 H 0 0 0 0 0 0 2.8325 0.9371 -3.1330 H 0 0 0 0 0 0 4.3546 0.0556 -3.1768 H 0 0 0 0 0 0 2.4318 -1.3810 -3.9477 H 0 0 0 0 0 0 3.2208 -2.0285 -2.5180 H 0 0 0 0 0 0 0.8092 -3.0633 -2.9777 H 0 0 0 0 0 0 1.1369 -3.0773 -1.2425 H 0 0 0 0 0 0 -1.1277 -4.3080 -1.3254 H 0 0 0 0 0 0 -2.5271 -3.2643 -1.3139 H 0 0 0 0 0 0 1.3228 -1.1786 -2.1547 N 0 3 0 0 0 0 0.6445 -0.5526 -2.5827 H 0 0 0 0 0 0 1.4740 -0.7986 -1.2206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 2 0 0 0 8 9 2 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03801144 > 11_R_13_6_10_12 > -29.7468 > 5.96964e-05 > 1 > 6_R_4_7_11_38 > 10_R_20_9_11_49 > 11_R_13_6_10_12 $$$$ ZINC03801144 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 2.6127 4.1295 5.8236 C 0 0 0 0 0 0 3.3791 4.2038 4.5013 C 0 0 0 0 0 0 2.5375 3.7428 3.4597 O 0 0 0 0 0 0 2.9170 3.8851 2.1859 C 0 0 0 0 0 0 4.0033 4.3240 1.7946 O 0 0 0 0 0 0 1.8914 3.3812 1.1572 C 0 0 1 0 0 0 1.7331 1.8562 1.2040 C 0 0 0 0 0 0 0.4799 1.2632 1.3376 N 0 0 0 0 0 0 -0.5810 1.8846 1.0050 C 0 0 0 0 0 0 -0.5924 3.3038 0.4301 C 0 0 1 0 0 0 0.5503 4.1704 1.0366 C 0 0 1 0 0 0 0.7412 4.9252 0.2770 H 0 0 0 0 0 0 0.1266 5.0037 2.2603 C 0 0 0 0 0 0 -0.6658 4.4227 3.2792 C 0 0 0 0 0 0 -1.0574 5.1712 4.4047 C 0 0 0 0 0 0 -0.6560 6.5121 4.5330 C 0 0 0 0 0 0 0.1469 7.0984 3.5385 C 0 0 0 0 0 0 0.5441 6.3553 2.4101 C 0 0 0 0 0 0 1.5765 7.1270 1.2531 Cl 0 0 0 0 0 0 -0.4923 3.2017 -1.1068 C 0 0 0 0 0 0 0.5750 3.3659 -1.7094 O 0 0 0 0 0 0 -1.6675 2.9160 -1.6852 O 0 0 0 0 0 0 -1.7382 2.7902 -3.0955 C 0 0 0 0 0 0 -1.9421 1.2477 1.1942 C 0 0 0 0 0 0 2.7682 1.0291 0.9673 C 0 0 0 0 0 0 4.0440 1.4910 0.7944 O 0 0 0 0 0 0 4.6290 1.1533 -0.4516 C 0 0 0 0 0 0 4.4784 2.3893 -1.3521 C 0 0 0 0 0 0 4.7023 4.8803 -1.3394 C 0 0 0 0 0 0 5.6690 5.9215 -0.7977 C 0 0 0 0 0 0 6.7513 5.5442 -0.3653 O 0 0 0 0 0 0 5.3221 7.2011 -0.8059 N 0 0 0 0 0 0 1.7175 4.7513 5.7922 H 0 0 0 0 0 0 2.3033 3.1071 6.0419 H 0 0 0 0 0 0 3.2309 4.4761 6.6518 H 0 0 0 0 0 0 4.2804 3.5912 4.5468 H 0 0 0 0 0 0 3.6872 5.2327 4.3081 H 0 0 0 0 0 0 2.3728 3.5385 0.1954 H 0 0 0 0 0 0 -0.9746 3.3905 3.2260 H 0 0 0 0 0 0 -1.6633 4.7139 5.1749 H 0 0 0 0 0 0 -0.9557 7.0877 5.3974 H 0 0 0 0 0 0 0.4662 8.1251 3.6456 H 0 0 0 0 0 0 -1.4402 3.7185 -3.5846 H 0 0 0 0 0 0 -1.0896 1.9871 -3.4476 H 0 0 0 0 0 0 -2.7598 2.5595 -3.3975 H 0 0 0 0 0 0 -1.8699 0.3639 1.8294 H 0 0 0 0 0 0 -2.6325 1.9473 1.6657 H 0 0 0 0 0 0 -2.3561 0.9438 0.2327 H 0 0 0 0 0 0 -1.5509 3.7769 0.6452 H 0 0 0 0 0 0 2.6959 -0.0514 0.9437 H 0 0 0 0 0 0 5.6827 0.9202 -0.2928 H 0 0 0 0 0 0 4.1741 0.2725 -0.9106 H 0 0 0 0 0 0 4.9738 2.2234 -2.3097 H 0 0 0 0 0 0 3.4208 2.5497 -1.5684 H 0 0 0 0 0 0 4.8269 4.8155 -2.4214 H 0 0 0 0 0 0 3.6670 5.1515 -1.1262 H 0 0 0 0 0 0 4.4276 7.5216 -1.1471 H 0 0 0 0 0 0 5.9847 7.8708 -0.4377 H 0 0 0 0 0 0 5.0407 3.5965 -0.6993 N 0 3 0 0 0 0 6.0545 3.5850 -0.6553 H 0 0 0 0 0 0 4.7290 3.6688 0.2695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 2 0 0 0 8 9 2 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03801144 > 11_R_13_6_10_12 > -28.9497 > 0.000108206 > 1 > 6_R_4_7_11_38 > 10_R_20_9_11_49 > 11_R_13_6_10_12 $$$$ ZINC03801225 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 2.9774 4.8741 3.1829 C 0 0 0 0 0 0 3.2985 5.0203 1.6939 C 0 0 0 0 0 0 4.3989 5.4782 1.3879 O 0 0 0 0 0 0 2.3698 4.6481 0.7727 N 0 0 0 0 0 0 1.0933 4.1782 1.1867 C 0 0 0 0 0 0 0.0044 5.0712 1.1986 C 0 0 0 0 0 0 -1.2298 4.7200 1.6028 N 0 0 0 0 0 0 -1.4384 3.4460 1.9822 C 0 0 0 0 0 0 -0.4311 2.4641 1.9842 C 0 0 0 0 0 0 0.8665 2.8373 1.5687 C 0 0 0 0 0 0 1.8905 1.8617 1.5509 C 0 0 0 0 0 0 1.6194 0.5369 1.9462 C 0 0 0 0 0 0 0.3244 0.1769 2.3660 C 0 0 0 0 0 0 -0.7039 1.1393 2.3852 C 0 0 0 0 0 0 2.5245 4.8704 -0.6824 C 0 0 2 0 0 0 1.5198 4.8641 -1.1083 H 0 0 0 0 0 0 3.2608 3.7068 -1.3576 C 0 0 0 0 0 0 2.6940 2.8186 -1.9909 O 0 0 0 0 0 0 4.5950 3.7876 -1.1194 O 0 0 0 0 0 0 5.5561 2.8210 -1.5494 C 0 0 0 0 0 0 5.6204 2.7280 -3.0879 C 0 0 0 0 0 0 6.8899 3.3775 -1.0254 C 0 0 0 0 0 0 5.2979 1.4457 -0.8988 C 0 0 0 0 0 0 3.1290 6.1498 -1.0391 N 0 0 0 0 0 0 2.5006 7.1512 -1.6512 C 0 0 0 0 0 0 1.3174 7.0906 -1.9702 O 0 0 0 0 0 0 3.3044 8.2086 -1.8361 N 0 0 0 0 0 0 3.0248 9.4500 -2.4705 C 0 0 0 0 0 0 1.9229 9.6675 -3.3328 C 0 0 0 0 0 0 1.7316 10.9249 -3.9362 C 0 0 0 0 0 0 2.6385 11.9732 -3.6925 C 0 0 0 0 0 0 3.7464 11.7673 -2.8458 C 0 0 0 0 0 0 3.9323 10.5060 -2.2400 C 0 0 0 0 0 0 4.7162 12.9066 -2.5833 C 0 0 0 0 0 0 6.0335 12.4733 -2.3064 O 0 0 0 0 0 0 2.8645 3.8256 3.4555 H 0 0 0 0 0 0 3.7859 5.2893 3.7846 H 0 0 0 0 0 0 2.0639 5.4098 3.4399 H 0 0 0 0 0 0 0.1319 6.1011 0.8952 H 0 0 0 0 0 0 -2.4448 3.2049 2.2922 H 0 0 0 0 0 0 2.8851 2.1160 1.2200 H 0 0 0 0 0 0 2.4043 -0.2061 1.9230 H 0 0 0 0 0 0 0.1189 -0.8420 2.6670 H 0 0 0 0 0 0 -1.6983 0.8575 2.7010 H 0 0 0 0 0 0 5.7711 3.7097 -3.5380 H 0 0 0 0 0 0 6.4428 2.0884 -3.4091 H 0 0 0 0 0 0 4.7083 2.3089 -3.5129 H 0 0 0 0 0 0 6.8728 3.4896 0.0597 H 0 0 0 0 0 0 7.7241 2.7219 -1.2768 H 0 0 0 0 0 0 7.1034 4.3596 -1.4486 H 0 0 0 0 0 0 4.3697 0.9936 -1.2484 H 0 0 0 0 0 0 6.1000 0.7450 -1.1320 H 0 0 0 0 0 0 5.2372 1.5274 0.1867 H 0 0 0 0 0 0 4.0953 6.2370 -0.7619 H 0 0 0 0 0 0 4.2269 8.1370 -1.4427 H 0 0 0 0 0 0 1.2135 8.8836 -3.5526 H 0 0 0 0 0 0 0.8859 11.0810 -4.5897 H 0 0 0 0 0 0 2.4811 12.9340 -4.1606 H 0 0 0 0 0 0 4.7831 10.3578 -1.5909 H 0 0 0 0 0 0 4.7428 13.5695 -3.4494 H 0 0 0 0 0 0 4.3474 13.4929 -1.7407 H 0 0 0 0 0 0 6.5810 13.2331 -2.1791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03801225 > 15_R_4_24_17_16 > -72.0214 > 7.08162e-05 > 1 > 15_R_4_24_17_16 $$$$ ZINC03801425 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -8.4431 -3.4675 -0.3605 C 0 0 0 0 0 0 -9.7716 -3.8811 -0.1322 C 0 0 0 0 0 0 -10.5005 -4.5234 -1.1569 C 0 0 0 0 0 0 -9.8841 -4.7443 -2.4081 C 0 0 0 0 0 0 -8.5554 -4.3255 -2.6272 C 0 0 0 0 0 0 -7.8164 -3.6826 -1.6087 C 0 0 0 0 0 0 -6.4257 -3.2477 -1.8401 C 0 0 0 0 0 0 -5.9762 -1.9873 -1.3883 C 0 0 0 0 0 0 -4.6469 -1.5755 -1.6004 C 0 0 0 0 0 0 -3.7299 -2.4110 -2.2646 C 0 0 0 0 0 0 -4.1744 -3.6720 -2.7288 C 0 0 0 0 0 0 -5.5060 -4.0803 -2.5163 C 0 0 0 0 0 0 -2.4485 -1.9318 -2.4175 O 0 0 0 0 0 0 -1.4593 -2.8051 -2.9469 C 0 0 0 0 0 0 -0.0939 -2.1073 -2.8359 C 0 0 2 0 0 0 -0.1201 -1.1560 -3.3698 H 0 0 0 0 0 0 1.0744 -2.9758 -3.3392 C 0 0 0 0 0 0 1.7245 -3.5793 -2.0801 C 0 0 2 0 0 0 1.3087 -4.5731 -1.9064 H 0 0 0 0 0 0 1.1991 -2.6660 -0.9828 C 0 0 0 0 0 0 1.6206 -2.6631 0.1676 O 0 0 0 0 0 0 0.2330 -1.8821 -1.4417 N 0 0 0 0 0 0 3.2665 -3.6109 -2.1259 C 0 0 0 0 0 0 3.8635 -4.6256 -1.1522 C 0 0 0 0 0 0 3.4285 -5.7769 -1.0815 O 0 0 0 0 0 0 4.8824 -4.1036 -0.4359 O 0 0 0 0 0 0 5.4788 -4.9628 0.4930 C 0 0 0 0 0 0 6.4047 -5.8393 -0.0845 O 0 0 0 0 0 0 7.6352 -5.3270 -0.3220 C 0 0 0 0 0 0 8.0083 -4.1830 -0.0539 O 0 0 0 0 0 0 8.5684 -6.3511 -0.9872 C 0 0 0 0 0 0 8.8359 -7.5560 -0.0580 C 0 0 0 0 0 0 9.7486 -8.5953 -0.7313 C 0 0 0 0 0 0 11.0681 -7.9613 -1.1983 C 0 0 0 0 0 0 10.8105 -6.7645 -2.1269 C 0 0 0 0 0 0 9.9025 -5.7232 -1.4516 C 0 0 0 0 0 0 -11.8781 -4.9551 -0.9244 C 0 0 0 0 0 0 -13.2221 -6.5062 -1.1910 H 0 0 0 0 0 0 -12.7474 -4.1423 -0.3238 N 0 0 0 0 0 0 -7.8901 -2.9904 0.4376 H 0 0 0 0 0 0 -10.2136 -3.7152 0.8410 H 0 0 0 0 0 0 -10.4256 -5.2185 -3.2155 H 0 0 0 0 0 0 -8.0992 -4.4872 -3.5946 H 0 0 0 0 0 0 -6.6514 -1.3163 -0.8777 H 0 0 0 0 0 0 -4.3214 -0.6076 -1.2465 H 0 0 0 0 0 0 -3.5116 -4.3468 -3.2491 H 0 0 0 0 0 0 -5.8117 -5.0542 -2.8696 H 0 0 0 0 0 0 -1.6817 -3.0259 -3.9921 H 0 0 0 0 0 0 -1.4406 -3.7483 -2.3972 H 0 0 0 0 0 0 1.7924 -2.3449 -3.8659 H 0 0 0 0 0 0 0.7508 -3.7454 -4.0410 H 0 0 0 0 0 0 -0.2667 -1.2267 -0.8600 H 0 0 0 0 0 0 3.6037 -3.8838 -3.1251 H 0 0 0 0 0 0 3.6757 -2.6222 -1.9144 H 0 0 0 0 0 0 5.9572 -4.3514 1.2608 H 0 0 0 0 0 0 4.7178 -5.5570 1.0029 H 0 0 0 0 0 0 8.0426 -6.7138 -1.8707 H 0 0 0 0 0 0 9.2985 -7.2111 0.8683 H 0 0 0 0 0 0 7.8972 -8.0333 0.2271 H 0 0 0 0 0 0 9.2327 -9.0373 -1.5849 H 0 0 0 0 0 0 9.9543 -9.4132 -0.0396 H 0 0 0 0 0 0 11.6785 -8.7059 -1.7110 H 0 0 0 0 0 0 11.6452 -7.6349 -0.3318 H 0 0 0 0 0 0 10.3478 -7.1103 -3.0523 H 0 0 0 0 0 0 11.7576 -6.3033 -2.4102 H 0 0 0 0 0 0 9.7092 -4.9018 -2.1433 H 0 0 0 0 0 0 10.4248 -5.2866 -0.5985 H 0 0 0 0 0 0 -12.4482 -3.2018 -0.0997 H 0 0 0 0 0 0 -13.7018 -4.3977 -0.1200 H 0 0 0 0 0 0 -12.2798 -6.1662 -1.3104 N 0 3 0 0 0 0 -11.5912 -6.7987 -1.6979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 39 1 0 0 0 37 70 2 0 0 0 38 70 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03801425 > 15_S_22_14_17_16 > 18_S_20_23_17_19 > -2.94902 > 5.27872e-05 > 1 > 15_S_22_14_17_16 > 18_S_20_23_17_19 $$$$ ZINC03802915 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -3.8650 7.6517 -4.7030 C 0 0 0 0 0 0 -3.0331 5.4799 -5.5277 C 0 0 0 0 0 0 -3.0186 3.9603 -5.2778 C 0 0 0 0 0 0 -2.4320 3.6263 -3.8970 C 0 0 0 0 0 0 -3.1882 4.3843 -2.7956 C 0 0 2 0 0 0 -4.2153 4.0138 -2.7741 H 0 0 0 0 0 0 -3.1912 5.9014 -3.0973 C 0 0 0 0 0 0 -2.5536 4.1225 -1.5551 O 0 0 0 0 0 0 -3.2686 4.1614 -0.4190 C 0 0 0 0 0 0 -4.4462 4.5119 -0.3493 O 0 0 0 0 0 0 -2.4515 3.7230 0.8002 C 0 0 0 0 0 0 -3.2798 3.3167 2.0415 C 0 0 0 0 0 0 -3.8230 4.5195 2.8431 C 0 0 0 0 0 0 -4.5738 4.0721 4.1145 C 0 0 0 0 0 0 -3.7284 3.1985 4.9464 N 0 0 0 0 0 0 -3.2412 2.0115 4.2240 C 0 0 0 0 0 0 -2.4476 2.4191 2.9730 C 0 0 0 0 0 0 -3.3915 3.4285 6.2418 C 0 0 0 0 0 0 -2.6129 2.6918 6.8482 O 0 0 0 0 0 0 -4.0144 4.6205 6.9922 C 0 0 0 0 0 0 -3.5447 4.6307 8.3374 O 0 0 0 0 0 0 -4.1399 5.4664 9.2524 C 0 0 0 0 0 0 -5.0917 6.4637 8.9343 C 0 0 0 0 0 0 -5.6486 7.2643 9.9533 C 0 0 0 0 0 0 -5.2729 7.0921 11.3055 C 0 0 0 0 0 0 -4.3145 6.1006 11.6092 C 0 0 0 0 0 0 -3.7556 5.3016 10.5951 C 0 0 0 0 0 0 -5.8597 7.9195 12.3779 C 0 0 0 0 0 0 -6.2560 7.3366 13.6029 C 0 0 0 0 0 0 -6.8028 8.1200 14.6398 C 0 0 0 0 0 0 -6.9661 9.5117 14.4667 C 0 0 0 0 0 0 -6.5802 10.1045 13.2442 C 0 0 0 0 0 0 -6.0326 9.3123 12.2132 C 0 0 0 0 0 0 -7.5251 10.3285 15.5439 C 0 0 0 0 0 0 -7.1045 10.1691 16.7989 N 0 0 0 0 0 0 -4.3471 7.8441 -5.6631 H 0 0 0 0 0 0 -4.4630 8.1435 -3.9339 H 0 0 0 0 0 0 -2.8818 8.1257 -4.7190 H 0 0 0 0 0 0 -2.0098 5.8555 -5.5988 H 0 0 0 0 0 0 -3.5063 5.6850 -6.4904 H 0 0 0 0 0 0 -2.4365 3.4621 -6.0554 H 0 0 0 0 0 0 -4.0304 3.5582 -5.3552 H 0 0 0 0 0 0 -2.4852 2.5513 -3.7163 H 0 0 0 0 0 0 -1.3730 3.8893 -3.8710 H 0 0 0 0 0 0 -2.1741 6.2937 -3.0341 H 0 0 0 0 0 0 -3.7750 6.4216 -2.3356 H 0 0 0 0 0 0 -1.8486 2.8714 0.4836 H 0 0 0 0 0 0 -1.7474 4.5135 1.0601 H 0 0 0 0 0 0 -4.1336 2.7254 1.7037 H 0 0 0 0 0 0 -2.9979 5.1748 3.1264 H 0 0 0 0 0 0 -4.4915 5.1196 2.2251 H 0 0 0 0 0 0 -5.4672 3.5119 3.8339 H 0 0 0 0 0 0 -4.9361 4.9553 4.6378 H 0 0 0 0 0 0 -4.1006 1.4031 3.9393 H 0 0 0 0 0 0 -2.6192 1.3608 4.8416 H 0 0 0 0 0 0 -2.1263 1.5207 2.4438 H 0 0 0 0 0 0 -1.5364 2.9365 3.2786 H 0 0 0 0 0 0 -3.7332 5.5530 6.5018 H 0 0 0 0 0 0 -5.1000 4.5152 6.9692 H 0 0 0 0 0 0 -5.4089 6.6313 7.9165 H 0 0 0 0 0 0 -6.3827 8.0100 9.6857 H 0 0 0 0 0 0 -3.9893 5.9455 12.6275 H 0 0 0 0 0 0 -3.0236 4.5464 10.8457 H 0 0 0 0 0 0 -6.1458 6.2698 13.7459 H 0 0 0 0 0 0 -7.1059 7.6374 15.5592 H 0 0 0 0 0 0 -6.6789 11.1709 13.0924 H 0 0 0 0 0 0 -5.7224 9.7816 11.2895 H 0 0 0 0 0 0 -8.8638 11.8419 15.9875 H 0 0 0 0 0 0 -6.3450 9.5232 16.9731 H 0 0 0 0 0 0 -7.4716 10.6894 17.5817 H 0 0 0 0 0 0 -3.7585 6.1956 -4.4431 N 0 3 1 0 0 0 -4.7070 5.8414 -4.4459 H 0 0 0 0 0 0 -8.4609 11.2415 15.2836 N 0 3 0 0 0 0 -8.8253 11.3020 14.3417 H 0 0 0 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 71 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 71 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 71 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 47 1 0 0 0 11 48 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 73 2 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 68 73 1 0 0 0 71 72 1 0 0 0 73 74 1 0 0 0 M CHG 2 71 1 73 1 M END > ZINC03802915 > 5_R_8_7_4_6 > 71_S_7_2_1_72 > 80.4342 > 6.57467e-05 > 1 > 5_R_8_7_4_6 > 71_S_7_2_1_72 $$$$ ZINC03803272 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 11.6267 -6.6678 15.4996 C 0 0 0 0 0 0 10.2203 -6.6133 14.9222 C 0 0 0 0 0 0 9.2750 -6.2622 15.6215 O 0 0 0 0 0 0 10.0784 -6.9598 13.6399 N 0 0 0 0 0 0 8.8077 -6.9398 12.9294 C 0 0 0 0 0 0 8.8688 -7.8695 11.7086 C 0 0 1 0 0 0 9.0566 -8.8975 12.0211 H 0 0 0 0 0 0 7.6263 -7.7910 10.8237 C 0 0 0 0 0 0 8.0820 -7.0341 9.6742 N 0 0 0 0 0 0 9.4663 -6.8916 9.6943 C 0 0 0 0 0 0 10.2093 -6.3938 8.8533 O 0 0 0 0 0 0 9.8969 -7.4338 10.8377 O 0 0 0 0 0 0 7.1903 -6.5785 8.6488 C 0 0 0 0 0 0 7.5470 -5.5592 7.7328 C 0 0 0 0 0 0 6.6423 -5.1277 6.7444 C 0 0 0 0 0 0 5.3526 -5.6899 6.6404 C 0 0 0 0 0 0 4.9921 -6.6983 7.5591 C 0 0 0 0 0 0 5.8934 -7.1354 8.5490 C 0 0 0 0 0 0 4.4097 -5.2330 5.6020 C 0 0 0 0 0 0 3.0447 -5.0266 5.9014 C 0 0 0 0 0 0 2.1436 -4.5851 4.9127 C 0 0 0 0 0 0 2.5941 -4.3433 3.5990 C 0 0 0 0 0 0 3.9547 -4.5496 3.2889 C 0 0 0 0 0 0 4.8504 -4.9894 4.2824 C 0 0 0 0 0 0 1.6255 -3.8556 2.5366 C 0 0 1 0 0 0 0.6086 -4.0877 2.8596 H 0 0 0 0 0 0 1.7743 -2.3409 2.3079 C 0 0 0 0 0 0 0.7474 -1.7750 1.3064 C 0 0 0 0 0 0 -0.3217 0.3039 0.5153 C 0 0 0 0 0 0 -0.1326 1.8151 0.2854 C 0 0 0 0 0 0 0.9889 2.0125 -0.5631 O 0 0 0 0 0 0 2.2025 1.5377 0.0022 C 0 0 0 0 0 0 2.0884 0.0185 0.2272 C 0 0 0 0 0 0 1.8430 -4.4939 1.2999 O 0 0 0 0 0 0 12.2912 -5.9970 14.9552 H 0 0 0 0 0 0 11.6182 -6.3616 16.5462 H 0 0 0 0 0 0 12.0249 -7.6808 15.4456 H 0 0 0 0 0 0 10.8976 -7.2194 13.1098 H 0 0 0 0 0 0 8.5871 -5.9140 12.6295 H 0 0 0 0 0 0 7.9988 -7.2583 13.5903 H 0 0 0 0 0 0 6.7854 -7.3090 11.3246 H 0 0 0 0 0 0 7.3226 -8.7905 10.5098 H 0 0 0 0 0 0 8.5123 -5.0776 7.7716 H 0 0 0 0 0 0 6.9475 -4.3446 6.0662 H 0 0 0 0 0 0 4.0155 -7.1561 7.5015 H 0 0 0 0 0 0 5.5691 -7.9154 9.2209 H 0 0 0 0 0 0 2.6843 -5.2004 6.9054 H 0 0 0 0 0 0 1.1064 -4.4359 5.1759 H 0 0 0 0 0 0 4.3188 -4.3745 2.2863 H 0 0 0 0 0 0 5.8873 -5.1522 4.0241 H 0 0 0 0 0 0 2.7925 -2.1458 1.9713 H 0 0 0 0 0 0 1.6657 -1.8308 3.2662 H 0 0 0 0 0 0 -0.2507 -1.9751 1.7002 H 0 0 0 0 0 0 0.8051 -2.3038 0.3526 H 0 0 0 0 0 0 -1.1648 0.1421 1.1894 H 0 0 0 0 0 0 -0.5781 -0.1781 -0.4307 H 0 0 0 0 0 0 -1.0173 2.2385 -0.1919 H 0 0 0 0 0 0 0.0055 2.3469 1.2285 H 0 0 0 0 0 0 2.4182 2.0622 0.9348 H 0 0 0 0 0 0 3.0225 1.7575 -0.6827 H 0 0 0 0 0 0 3.0106 -0.3414 0.6839 H 0 0 0 0 0 0 2.0021 -0.4844 -0.7383 H 0 0 0 0 0 0 1.8868 -5.4297 1.4564 H 0 0 0 0 0 0 0.9097 -0.3140 1.0743 N 0 3 0 0 0 0 1.0596 0.1106 1.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 34 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 64 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03803272 > 6_S_12_8_5_7 > 25_R_34_22_27_26 > 25.5523 > 0.00012738 > 1 > 6_S_12_8_5_7 > 25_R_34_22_27_26 $$$$ ZINC03804651 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.8393 -2.5677 4.2674 C 0 0 0 0 0 0 4.6250 -1.8640 4.4773 O 0 0 0 0 0 0 3.9971 -1.2925 3.3899 C 0 0 0 0 0 0 4.4843 -1.3888 2.0639 C 0 0 0 0 0 0 3.7866 -0.7784 1.0044 C 0 0 0 0 0 0 2.6044 -0.0426 1.2394 C 0 0 0 0 0 0 2.1100 0.0278 2.5621 C 0 0 0 0 0 0 2.7970 -0.5880 3.6381 C 0 0 0 0 0 0 2.3582 -0.5435 4.9459 O 0 0 0 0 0 0 1.1203 0.0928 5.2283 C 0 0 0 0 0 0 1.9223 0.5920 0.0615 C 0 0 0 0 0 0 2.1472 0.1992 -1.1402 N 0 0 0 0 0 0 3.0499 -0.9236 -1.3745 C 0 0 0 0 0 0 4.2680 -0.9072 -0.4271 C 0 0 0 0 0 0 0.9766 1.7833 0.3336 C 0 0 1 0 0 0 1.2595 2.1894 1.3034 H 0 0 0 0 0 0 1.0587 2.9931 -0.6193 C 0 0 0 0 0 0 0.9291 2.8729 -2.0260 C 0 0 0 0 0 0 0.9933 4.0087 -2.8556 C 0 0 0 0 0 0 1.1831 5.2837 -2.2930 C 0 0 0 0 0 0 1.3087 5.4202 -0.8988 C 0 0 0 0 0 0 1.2459 4.2839 -0.0696 C 0 0 0 0 0 0 -0.4745 1.2892 0.4919 C 0 0 0 0 0 0 -1.0305 1.3621 1.5885 O 0 0 0 0 0 0 -1.0983 0.7968 -0.5887 N 0 0 0 0 0 0 -2.4726 0.3124 -0.6145 C 0 0 0 0 0 0 -3.4810 1.4725 -0.6600 C 0 0 0 0 0 0 -4.9132 0.9768 -0.7184 C 0 0 0 0 0 0 -5.5783 0.8693 -1.9596 C 0 0 0 0 0 0 -6.9072 0.4024 -2.0104 C 0 0 0 0 0 0 -7.5640 0.0399 -0.8186 C 0 0 0 0 0 0 -6.9093 0.1483 0.4228 C 0 0 0 0 0 0 -5.5809 0.6160 0.4722 C 0 0 0 0 0 0 -9.2596 -0.5337 -0.8689 S 0 0 0 0 0 0 -9.8357 -0.1877 -2.1749 O 0 0 0 0 0 0 -9.3305 -1.9015 -0.3404 O 0 0 0 0 0 0 -10.0338 0.4680 0.2649 N 0 0 0 0 0 0 6.2068 -2.9411 5.2231 H 0 0 0 0 0 0 5.6935 -3.4276 3.6124 H 0 0 0 0 0 0 6.6098 -1.9185 3.8494 H 0 0 0 0 0 0 5.3874 -1.9332 1.8371 H 0 0 0 0 0 0 1.1872 0.5505 2.7505 H 0 0 0 0 0 0 1.1519 1.1549 4.9816 H 0 0 0 0 0 0 0.2957 -0.3796 4.6924 H 0 0 0 0 0 0 0.9094 0.0096 6.2943 H 0 0 0 0 0 0 3.3965 -0.9045 -2.4084 H 0 0 0 0 0 0 2.5011 -1.8598 -1.2560 H 0 0 0 0 0 0 4.9206 -0.0643 -0.6589 H 0 0 0 0 0 0 4.8570 -1.8165 -0.5529 H 0 0 0 0 0 0 0.7873 1.9079 -2.4886 H 0 0 0 0 0 0 0.8995 3.9003 -3.9264 H 0 0 0 0 0 0 1.2331 6.1553 -2.9296 H 0 0 0 0 0 0 1.4527 6.3986 -0.4635 H 0 0 0 0 0 0 1.3391 4.4165 0.9990 H 0 0 0 0 0 0 -0.5561 0.7457 -1.4400 H 0 0 0 0 0 0 -2.5975 -0.3248 -1.4904 H 0 0 0 0 0 0 -2.6583 -0.3180 0.2576 H 0 0 0 0 0 0 -3.3672 2.1068 0.2207 H 0 0 0 0 0 0 -3.2829 2.1111 -1.5218 H 0 0 0 0 0 0 -5.0746 1.1433 -2.8757 H 0 0 0 0 0 0 -7.4255 0.3180 -2.9548 H 0 0 0 0 0 0 -7.4327 -0.1324 1.3255 H 0 0 0 0 0 0 -5.0758 0.6949 1.4251 H 0 0 0 0 0 0 -10.1467 1.3923 -0.1449 H 0 0 0 0 0 0 -10.9397 0.0577 0.4795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 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 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03804651 > 15_R_23_11_17_16 > 33.1505 > 8.03207e-05 > 1 > 15_R_23_11_17_16 $$$$ ZINC03807302 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 13.9868 6.6743 -5.8325 C 0 0 0 0 0 0 12.7145 6.0775 -5.9269 C 0 0 0 0 0 0 11.9334 5.8935 -4.7693 C 0 0 0 0 0 0 12.4236 6.3076 -3.5137 C 0 0 0 0 0 0 11.6452 6.1269 -2.3527 C 0 0 0 0 0 0 12.1465 6.5465 -1.1056 C 0 0 0 0 0 0 13.4197 7.1385 -1.0024 C 0 0 0 0 0 0 14.1988 7.3236 -2.1622 C 0 0 0 0 0 0 13.7053 6.9086 -3.4177 C 0 0 0 0 0 0 14.4819 7.0892 -4.5807 C 0 0 0 0 0 0 11.1820 6.2543 0.3736 S 0 0 0 0 0 0 10.0494 7.1874 0.3959 O 0 0 0 0 0 0 12.1044 6.1450 1.5135 O 0 0 0 0 0 0 10.5401 4.7004 0.0950 N 0 0 1 0 0 0 11.4099 3.5395 0.2801 C 0 0 1 0 0 0 12.4323 3.8646 0.0943 H 0 0 0 0 0 0 11.2717 3.1104 1.7603 C 0 0 0 0 0 0 9.9041 3.1024 2.1476 O 0 0 0 0 0 0 11.1036 2.3913 -0.7040 C 0 0 0 0 0 0 10.0571 2.4242 -1.3570 O 0 0 0 0 0 0 11.9823 1.3701 -0.8520 N 0 0 0 0 0 0 13.3545 1.3211 -0.3414 C 0 0 0 0 0 0 14.1073 0.4070 -1.3055 C 0 0 0 0 0 0 13.0462 -0.5705 -1.7867 C 0 0 0 0 0 0 11.7291 0.2205 -1.7332 C 0 0 1 0 0 0 11.5254 0.6345 -2.7233 H 0 0 0 0 0 0 10.5297 -0.6464 -1.2698 C 0 0 0 0 0 0 9.9791 -1.4251 -2.3724 N 0 0 0 0 0 0 10.3491 -2.6693 -2.6986 C 0 0 0 0 0 0 11.1940 -3.3079 -2.0778 O 0 0 0 0 0 0 9.6082 -3.2985 -3.8452 C 0 0 0 0 0 0 9.3803 -4.6918 -3.8439 C 0 0 0 0 0 0 8.7118 -5.3120 -4.9187 C 0 0 0 0 0 0 8.2688 -4.5418 -6.0170 C 0 0 0 0 0 0 8.5048 -3.1483 -6.0297 C 0 0 0 0 0 0 9.1765 -2.5316 -4.9528 C 0 0 0 0 0 0 7.5816 -5.1853 -7.1355 C 0 0 0 0 0 0 6.4763 -4.6456 -7.6497 N 0 0 0 0 0 0 14.5831 6.8188 -6.7221 H 0 0 0 0 0 0 12.3356 5.7656 -6.8894 H 0 0 0 0 0 0 10.9563 5.4394 -4.8506 H 0 0 0 0 0 0 10.6676 5.6689 -2.4027 H 0 0 0 0 0 0 13.7891 7.4469 -0.0348 H 0 0 0 0 0 0 15.1734 7.7836 -2.0826 H 0 0 0 0 0 0 15.4578 7.5491 -4.5202 H 0 0 0 0 0 0 9.7180 4.5494 0.6846 H 0 0 0 0 0 0 11.7002 2.1231 1.9365 H 0 0 0 0 0 0 11.8171 3.7966 2.4094 H 0 0 0 0 0 0 9.8523 3.0653 3.0932 H 0 0 0 0 0 0 13.8483 2.2914 -0.2956 H 0 0 0 0 0 0 13.3486 0.8933 0.6621 H 0 0 0 0 0 0 14.4804 0.9888 -2.1501 H 0 0 0 0 0 0 14.9611 -0.0889 -0.8413 H 0 0 0 0 0 0 13.0139 -1.4206 -1.1032 H 0 0 0 0 0 0 13.2586 -0.9656 -2.7807 H 0 0 0 0 0 0 9.7102 -0.0299 -0.9014 H 0 0 0 0 0 0 10.8056 -1.2860 -0.4288 H 0 0 0 0 0 0 9.2314 -0.9926 -2.8908 H 0 0 0 0 0 0 9.7254 -5.2840 -3.0050 H 0 0 0 0 0 0 8.5373 -6.3791 -4.8826 H 0 0 0 0 0 0 8.1962 -2.5449 -6.8730 H 0 0 0 0 0 0 9.3756 -1.4690 -4.9908 H 0 0 0 0 0 0 8.9298 -6.6793 -7.2963 H 0 0 0 0 0 0 5.9764 -5.0386 -8.4329 H 0 0 0 0 0 0 6.0880 -3.8269 -7.1992 H 0 0 0 0 0 0 8.0538 -6.3191 -7.6537 N 0 3 0 0 0 0 7.6087 -6.8173 -8.4095 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 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 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 66 2 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 63 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03807302 > 15_S_14_19_17_16 > 25_S_21_27_24_26 > -12.1229 > 4.36626e-05 > 1 > 14_R_11_15_46 > 15_S_14_19_17_16 > 25_S_21_27_24_26 $$$$ ZINC03807318 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -4.9729 7.8318 1.8024 C 0 0 0 0 0 0 -3.6073 7.8158 2.1461 C 0 0 0 0 0 0 -2.6376 7.5072 1.1725 C 0 0 0 0 0 0 -3.0328 7.2133 -0.1487 C 0 0 0 0 0 0 -2.0664 6.9017 -1.1258 C 0 0 0 0 0 0 -2.4764 6.5942 -2.4372 C 0 0 0 0 0 0 -3.8401 6.6041 -2.7878 C 0 0 0 0 0 0 -4.8074 6.9269 -1.8153 C 0 0 0 0 0 0 -4.4086 7.2265 -0.4952 C 0 0 0 0 0 0 -5.3736 7.5380 0.4844 C 0 0 0 0 0 0 -1.2535 6.0891 -3.6446 S 0 0 0 0 0 0 -0.3083 7.1903 -3.8604 O 0 0 0 0 0 0 -1.9245 5.4211 -4.7684 O 0 0 0 0 0 0 -0.3864 4.8749 -2.8214 N 0 0 2 0 0 0 -1.0921 3.6392 -2.4612 C 0 0 1 0 0 0 -2.1408 3.7556 -2.7335 H 0 0 0 0 0 0 -0.5026 2.4835 -3.3005 C 0 0 0 0 0 0 0.8910 2.6718 -3.4717 O 0 0 0 0 0 0 -1.0457 3.4159 -0.9381 C 0 0 0 0 0 0 -0.2658 4.1199 -0.2893 O 0 0 0 0 0 0 -1.8652 2.5125 -0.3516 N 0 0 0 0 0 0 -2.9479 1.7797 -1.0153 C 0 0 0 0 0 0 -3.8994 1.3555 0.1004 C 0 0 0 0 0 0 -2.9881 1.1829 1.3039 C 0 0 0 0 0 0 -1.8692 2.2139 1.0918 C 0 0 1 0 0 0 -2.1530 3.1333 1.6082 H 0 0 0 0 0 0 -0.5103 1.7305 1.6560 C 0 0 0 0 0 0 0.2503 0.4082 0.6553 S 0 0 0 0 0 0 1.7970 1.2142 0.1500 C 0 0 0 0 0 0 2.3441 0.6163 -1.1555 C 0 0 0 0 0 0 2.8777 -0.8131 -0.9958 C 0 0 0 0 0 0 3.3319 -1.3952 -2.3461 C 0 0 0 0 0 0 4.2680 -0.5040 -3.0845 N 0 0 0 0 0 0 3.9167 0.9409 -3.1114 C 0 0 0 0 0 0 3.4741 1.4709 -1.7392 C 0 0 0 0 0 0 5.2838 -1.0038 -3.8423 C 0 0 0 0 0 0 5.5519 -2.3147 -3.8829 N 0 0 0 0 0 0 -5.7148 8.0730 2.5505 H 0 0 0 0 0 0 -3.3034 8.0448 3.1577 H 0 0 0 0 0 0 -1.5924 7.5002 1.4469 H 0 0 0 0 0 0 -1.0161 6.8857 -0.8755 H 0 0 0 0 0 0 -4.1375 6.3611 -3.7981 H 0 0 0 0 0 0 -5.8539 6.9387 -2.0853 H 0 0 0 0 0 0 -6.4242 7.5556 0.2322 H 0 0 0 0 0 0 0.0663 5.2532 -1.9848 H 0 0 0 0 0 0 -0.6897 1.5074 -2.8520 H 0 0 0 0 0 0 -0.9720 2.4753 -4.2858 H 0 0 0 0 0 0 0.9750 3.6063 -3.6450 H 0 0 0 0 0 0 -2.5335 0.8991 -1.5077 H 0 0 0 0 0 0 -3.4897 2.3661 -1.7571 H 0 0 0 0 0 0 -4.4603 0.4512 -0.1393 H 0 0 0 0 0 0 -4.6195 2.1519 0.2968 H 0 0 0 0 0 0 -2.5843 0.1692 1.3027 H 0 0 0 0 0 0 -3.5126 1.3218 2.2503 H 0 0 0 0 0 0 -0.6479 1.3564 2.6713 H 0 0 0 0 0 0 0.1803 2.5684 1.7511 H 0 0 0 0 0 0 1.5975 2.2735 -0.0096 H 0 0 0 0 0 0 2.5246 1.1527 0.9602 H 0 0 0 0 0 0 1.5221 0.6026 -1.8729 H 0 0 0 0 0 0 3.6990 -0.8356 -0.2777 H 0 0 0 0 0 0 2.0984 -1.4538 -0.5802 H 0 0 0 0 0 0 2.4629 -1.5696 -2.9822 H 0 0 0 0 0 0 3.7773 -2.3695 -2.1550 H 0 0 0 0 0 0 3.1157 1.0832 -3.8386 H 0 0 0 0 0 0 4.7529 1.5502 -3.4481 H 0 0 0 0 0 0 3.1324 2.5012 -1.8527 H 0 0 0 0 0 0 4.3220 1.5076 -1.0534 H 0 0 0 0 0 0 6.8222 -0.5513 -5.1570 H 0 0 0 0 0 0 4.9987 -2.9632 -3.3384 H 0 0 0 0 0 0 6.2971 -2.7099 -4.4381 H 0 0 0 0 0 0 6.0607 -0.2096 -4.5887 N 0 3 0 0 0 0 5.8912 0.7879 -4.6101 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 71 2 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 68 71 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03807318 > 15_S_14_19_17_16 > 25_S_21_27_24_26 > 9.50191 > 6.3224e-05 > 1 > 14_S_11_15_45 > 15_S_14_19_17_16 > 25_S_21_27_24_26 $$$$ ZINC03807319 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -0.6636 -5.0252 8.2489 C 0 0 0 0 0 0 0.6368 -4.8043 7.7556 C 0 0 0 0 0 0 1.0797 -3.4933 7.4938 C 0 0 0 0 0 0 0.2210 -2.3988 7.7250 C 0 0 0 0 0 0 0.6588 -1.0850 7.4633 C 0 0 0 0 0 0 -0.2124 -0.0028 7.6932 C 0 0 0 0 0 0 -1.5153 -0.2157 8.1826 C 0 0 0 0 0 0 -1.9525 -1.5280 8.4514 C 0 0 0 0 0 0 -1.0898 -2.6208 8.2209 C 0 0 0 0 0 0 -1.5258 -3.9360 8.4816 C 0 0 0 0 0 0 0.3171 1.6552 7.2728 S 0 0 0 0 0 0 1.4607 2.0253 8.1137 O 0 0 0 0 0 0 -0.8569 2.5303 7.1474 O 0 0 0 0 0 0 0.9341 1.4699 5.6964 N 0 0 2 0 0 0 0.0020 1.1739 4.6012 C 0 0 1 0 0 0 -0.9183 0.7831 5.0355 H 0 0 0 0 0 0 -0.3127 2.5028 3.8784 C 0 0 0 0 0 0 0.8506 3.3146 3.8463 O 0 0 0 0 0 0 0.5663 0.0711 3.6871 C 0 0 0 0 0 0 1.7439 -0.2524 3.8641 O 0 0 0 0 0 0 -0.2250 -0.5348 2.7703 N 0 0 0 0 0 0 -1.6727 -0.3566 2.6273 C 0 0 0 0 0 0 -2.1722 -1.6233 1.9359 C 0 0 0 0 0 0 -0.9967 -2.0496 1.0709 C 0 0 0 0 0 0 0.2425 -1.5840 1.8493 C 0 0 1 0 0 0 0.6020 -2.4155 2.4589 H 0 0 0 0 0 0 1.3834 -1.1182 0.9204 C 0 0 0 0 0 0 0.9670 0.0227 0.1768 O 0 0 0 0 0 0 2.0437 0.8136 -0.3024 C 0 0 0 0 0 0 2.0235 2.1238 0.5021 C 0 0 0 0 0 0 0.9882 3.1081 -0.0471 C 0 0 0 0 0 0 0.8664 4.3910 0.7946 C 0 0 0 0 0 0 2.1313 4.9061 1.3940 N 0 0 0 0 0 0 3.3301 4.0271 1.4912 C 0 0 0 0 0 0 3.3610 2.8564 0.4981 C 0 0 0 0 0 0 2.1239 6.1057 2.0376 C 0 0 0 0 0 0 1.0339 6.8831 2.0581 N 0 0 0 0 0 0 -0.9996 -6.0322 8.4524 H 0 0 0 0 0 0 1.2965 -5.6426 7.5816 H 0 0 0 0 0 0 2.0811 -3.3370 7.1188 H 0 0 0 0 0 0 1.6547 -0.9019 7.0882 H 0 0 0 0 0 0 -2.1723 0.6262 8.3485 H 0 0 0 0 0 0 -2.9507 -1.6920 8.8322 H 0 0 0 0 0 0 -2.5204 -4.1183 8.8630 H 0 0 0 0 0 0 1.7285 0.8246 5.6651 H 0 0 0 0 0 0 -0.6846 2.3449 2.8659 H 0 0 0 0 0 0 -1.0931 3.0375 4.4228 H 0 0 0 0 0 0 1.2452 3.1620 4.7036 H 0 0 0 0 0 0 -1.8641 0.5115 1.9953 H 0 0 0 0 0 0 -2.1980 -0.2178 3.5720 H 0 0 0 0 0 0 -3.0847 -1.4628 1.3600 H 0 0 0 0 0 0 -2.3795 -2.3951 2.6793 H 0 0 0 0 0 0 -1.0582 -1.5404 0.1077 H 0 0 0 0 0 0 -0.9882 -3.1219 0.8710 H 0 0 0 0 0 0 1.6623 -1.9143 0.2288 H 0 0 0 0 0 0 2.2748 -0.9021 1.5102 H 0 0 0 0 0 0 3.0039 0.3012 -0.2125 H 0 0 0 0 0 0 1.9037 1.0089 -1.3663 H 0 0 0 0 0 0 1.7817 1.8730 1.5366 H 0 0 0 0 0 0 1.2223 3.3662 -1.0813 H 0 0 0 0 0 0 0.0154 2.6143 -0.0797 H 0 0 0 0 0 0 0.1610 4.2209 1.6058 H 0 0 0 0 0 0 0.4265 5.1671 0.1685 H 0 0 0 0 0 0 3.3654 3.6368 2.5095 H 0 0 0 0 0 0 4.2332 4.6193 1.3461 H 0 0 0 0 0 0 4.1549 2.1680 0.7929 H 0 0 0 0 0 0 3.6158 3.2035 -0.5047 H 0 0 0 0 0 0 3.2221 7.4436 3.1766 H 0 0 0 0 0 0 0.1768 6.5544 1.6349 H 0 0 0 0 0 0 0.9960 7.7704 2.5377 H 0 0 0 0 0 0 3.2056 6.5650 2.6799 N 0 3 0 0 0 0 4.0402 5.9964 2.7303 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 71 2 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 68 71 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03807319 > 15_S_14_19_17_16 > 25_S_21_27_24_26 > 7.46038 > 0.000123322 > 1 > 14_S_11_15_45 > 15_S_14_19_17_16 > 25_S_21_27_24_26 $$$$ ZINC03807321 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.8683 3.2784 7.0334 C 0 0 0 0 0 0 3.9093 3.7692 6.2217 C 0 0 0 0 0 0 3.6119 4.4264 5.0121 C 0 0 0 0 0 0 2.2704 4.5937 4.6108 C 0 0 0 0 0 0 1.9670 5.2496 3.4007 C 0 0 0 0 0 0 0.6228 5.4066 3.0138 C 0 0 0 0 0 0 -0.4242 4.9200 3.8200 C 0 0 0 0 0 0 -0.1229 4.2672 5.0318 C 0 0 0 0 0 0 1.2210 4.0996 5.4285 C 0 0 0 0 0 0 1.5265 3.4435 6.6385 C 0 0 0 0 0 0 0.2548 6.1765 1.4411 S 0 0 0 0 0 0 0.9494 7.4651 1.3538 O 0 0 0 0 0 0 -1.1804 6.0611 1.1485 O 0 0 0 0 0 0 1.0372 5.1545 0.3237 N 0 0 2 0 0 0 0.4913 3.8123 0.0701 C 0 0 1 0 0 0 -0.0258 3.4859 0.9725 H 0 0 0 0 0 0 -0.5334 3.9178 -1.0906 C 0 0 0 0 0 0 -0.1941 5.0151 -1.9325 O 0 0 0 0 0 0 1.6170 2.7962 -0.1986 C 0 0 0 0 0 0 2.7405 3.2475 -0.4321 O 0 0 0 0 0 0 1.3527 1.4677 -0.1644 N 0 0 0 0 0 0 0.0985 0.8642 0.2995 C 0 0 0 0 0 0 0.4068 -0.6126 0.5361 C 0 0 0 0 0 0 1.5291 -0.9086 -0.4438 C 0 0 0 0 0 0 2.3115 0.4085 -0.5327 C 0 0 1 0 0 0 3.0858 0.3968 0.2370 H 0 0 0 0 0 0 2.9906 0.5963 -1.9112 C 0 0 0 0 0 0 1.8132 1.0591 -3.2261 S 0 0 0 0 0 0 2.8496 2.1682 -4.2142 C 0 0 0 0 0 0 1.9793 3.1181 -5.0014 C 0 0 0 0 0 0 1.6489 4.3376 -4.5486 C 0 0 0 0 0 0 0.7344 5.3150 -5.2496 C 0 0 0 0 0 0 3.0996 2.7778 7.9630 H 0 0 0 0 0 0 4.9375 3.6442 6.5305 H 0 0 0 0 0 0 4.4203 4.8020 4.4011 H 0 0 0 0 0 0 2.7531 5.6374 2.7697 H 0 0 0 0 0 0 -1.4511 5.0505 3.5096 H 0 0 0 0 0 0 -0.9250 3.8979 5.6554 H 0 0 0 0 0 0 0.7368 3.0660 7.2724 H 0 0 0 0 0 0 2.0506 5.1174 0.4671 H 0 0 0 0 0 0 -0.5899 3.0011 -1.6802 H 0 0 0 0 0 0 -1.5301 4.0893 -0.6797 H 0 0 0 0 0 0 0.2002 5.6227 -1.2986 H 0 0 0 0 0 0 -0.6621 0.9647 -0.4754 H 0 0 0 0 0 0 -0.2816 1.3130 1.2178 H 0 0 0 0 0 0 0.7641 -0.7590 1.5570 H 0 0 0 0 0 0 -0.4613 -1.2577 0.3929 H 0 0 0 0 0 0 2.1518 -1.7474 -0.1291 H 0 0 0 0 0 0 1.1002 -1.1669 -1.4135 H 0 0 0 0 0 0 3.7600 1.3629 -1.8241 H 0 0 0 0 0 0 3.5183 -0.3113 -2.2072 H 0 0 0 0 0 0 3.4949 2.7490 -3.5533 H 0 0 0 0 0 0 3.4987 1.5957 -4.8784 H 0 0 0 0 0 0 1.6061 2.7515 -5.9479 H 0 0 0 0 0 0 2.0438 4.6554 -3.5910 H 0 0 0 0 0 0 1.1767 6.3115 -5.2008 H 0 0 0 0 0 0 0.6173 5.0549 -6.3031 H 0 0 0 0 0 0 -1.1332 6.1039 -4.8405 H 0 0 0 0 0 0 -1.0686 4.4526 -4.7968 H 0 0 0 0 0 0 -0.5766 5.3049 -4.5783 N 0 3 0 0 0 0 -0.4335 5.3104 -3.5591 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 60 1 0 0 0 58 60 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03807321 > 15_S_14_19_17_16 > 25_S_21_27_24_26 > -17.1432 > 9.44362e-05 > 1 > 14_S_11_15_40 > 15_S_14_19_17_16 > 25_S_21_27_24_26 $$$$ ZINC03810149 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -9.0599 -2.8807 -4.8588 C 0 0 0 0 0 0 -9.5468 -2.0843 -3.8959 C 0 0 0 0 0 0 -9.0475 -2.0732 -2.4649 C 0 0 0 0 0 0 -8.4579 -0.7806 -2.1170 N 0 0 0 0 0 0 -9.1697 0.3632 -1.7903 C 0 0 0 0 0 0 -10.6012 0.6377 -1.6907 C 0 0 0 0 0 0 -11.5055 -0.1664 -1.8956 O 0 0 0 0 0 0 -10.8676 1.9209 -1.3351 N 0 0 0 0 0 0 -11.8463 2.1460 -1.2602 H 0 0 0 0 0 0 -9.8826 2.8977 -1.0823 C 0 0 0 0 0 0 -8.6128 2.6321 -1.1722 N 0 0 0 0 0 0 -8.2935 1.3253 -1.5478 C 0 0 0 0 0 0 -7.0178 0.8202 -1.7015 N 0 0 0 0 0 0 -7.1403 -0.4788 -2.0759 C 0 0 0 0 0 0 -6.2055 -1.2438 -2.3072 O 0 0 0 0 0 0 -5.7883 1.5914 -1.6572 C 0 0 1 0 0 0 -6.0507 2.5887 -1.2980 H 0 0 0 0 0 0 -4.7238 0.9409 -0.7392 C 0 0 0 0 0 0 -3.0153 1.8780 -2.2100 C 0 0 0 0 0 0 -4.1278 2.5461 -3.0381 C 0 0 2 0 0 0 -4.3406 3.5334 -2.6214 H 0 0 0 0 0 0 -5.2735 1.7087 -2.9472 O 0 0 0 0 0 0 -3.7684 2.6894 -4.5288 C 0 0 0 0 0 0 -4.5200 3.7518 -5.0785 O 0 0 0 0 0 0 -2.3747 1.1246 0.0798 C 0 0 0 0 0 0 -1.1050 1.9777 0.0783 C 0 0 0 0 0 0 0.1457 1.3561 -0.1379 C 0 0 0 0 0 0 1.3278 2.1204 -0.1669 C 0 0 0 0 0 0 1.2710 3.5136 0.0187 C 0 0 0 0 0 0 0.0319 4.1434 0.2355 C 0 0 0 0 0 0 -1.1518 3.3813 0.2652 C 0 0 0 0 0 0 -2.8720 0.8024 1.4899 C 0 0 0 0 0 0 -3.1383 1.8221 2.4344 C 0 0 0 0 0 0 -3.6285 1.4975 3.7140 C 0 0 0 0 0 0 -3.8592 0.1542 4.0620 C 0 0 0 0 0 0 -3.5954 -0.8669 3.1314 C 0 0 0 0 0 0 -3.1035 -0.5452 1.8522 C 0 0 0 0 0 0 -10.3918 4.1275 -0.7368 N 0 0 0 0 0 0 -8.2560 -3.5756 -4.6623 H 0 0 0 0 0 0 -9.4609 -2.8501 -5.8618 H 0 0 0 0 0 0 -10.3548 -1.4048 -4.1313 H 0 0 0 0 0 0 -8.3141 -2.8697 -2.3234 H 0 0 0 0 0 0 -9.8775 -2.3021 -1.7952 H 0 0 0 0 0 0 -4.5220 -0.0862 -1.0408 H 0 0 0 0 0 0 -5.1384 0.9118 0.2698 H 0 0 0 0 0 0 -2.1178 2.4946 -2.2729 H 0 0 0 0 0 0 -2.7621 0.9094 -2.6460 H 0 0 0 0 0 0 -2.7119 2.9315 -4.6534 H 0 0 0 0 0 0 -3.9554 1.7607 -5.0711 H 0 0 0 0 0 0 -4.4464 3.7347 -6.0237 H 0 0 0 0 0 0 -2.1019 0.1698 -0.3753 H 0 0 0 0 0 0 0.2170 0.2858 -0.2752 H 0 0 0 0 0 0 2.2830 1.6383 -0.3257 H 0 0 0 0 0 0 2.1809 4.0983 0.0016 H 0 0 0 0 0 0 -0.0032 5.2141 0.3845 H 0 0 0 0 0 0 -2.0835 3.8985 0.4355 H 0 0 0 0 0 0 -2.9652 2.8625 2.2086 H 0 0 0 0 0 0 -3.8215 2.2779 4.4377 H 0 0 0 0 0 0 -4.2297 -0.0945 5.0473 H 0 0 0 0 0 0 -3.7659 -1.8995 3.4050 H 0 0 0 0 0 0 -2.9065 -1.3509 1.1581 H 0 0 0 0 0 0 -11.3715 4.3645 -0.6727 H 0 0 0 0 0 0 -9.7993 4.9241 -0.5497 H 0 0 0 0 0 0 -3.4431 1.6955 -0.7912 N 0 3 2 0 0 0 -3.6374 2.6094 -0.4127 H 0 0 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 64 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 64 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 51 1 0 0 0 25 64 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03810149 > 16_R_22_13_18_17 > 20_S_22_23_19_21 > 64_S_25_18_19_65 > 45.7142 > 5.15514e-05 > 1 > 16_R_22_13_18_17 > 20_S_22_23_19_21 > 64_S_25_18_19_65 $$$$ ZINC03810255 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 15.7577 5.2469 7.2525 C 0 0 0 0 0 0 15.3191 7.0035 7.0843 S 0 0 0 0 0 0 16.5499 7.8013 7.0670 O 0 0 0 0 0 0 14.2088 7.3220 7.9899 O 0 0 0 0 0 0 14.7014 7.1052 5.4803 N 0 0 0 0 0 0 13.5314 6.6875 4.9604 C 0 0 0 0 0 0 12.5794 5.9645 5.7116 C 0 0 0 0 0 0 11.3690 5.5525 5.1230 C 0 0 0 0 0 0 11.0832 5.8518 3.7724 C 0 0 0 0 0 0 12.0403 6.5716 3.0240 C 0 0 0 0 0 0 13.2511 6.9849 3.6114 C 0 0 0 0 0 0 9.9151 5.4669 3.2044 N 0 0 0 0 0 0 9.1617 6.3249 2.2882 C 0 0 0 0 0 0 7.7657 6.6499 2.8506 C 0 0 0 0 0 0 7.0479 5.4198 3.2207 N 0 0 0 0 0 0 7.8102 4.5869 4.1651 C 0 0 0 0 0 0 9.1921 4.2523 3.5777 C 0 0 0 0 0 0 5.8556 5.0904 2.6682 C 0 0 0 0 0 0 5.3042 5.8052 1.8278 O 0 0 0 0 0 0 5.1596 3.7878 3.1019 C 0 0 0 0 0 0 3.8772 3.6998 2.4871 O 0 0 0 0 0 0 3.0887 2.6061 2.7509 C 0 0 0 0 0 0 3.4823 1.4982 3.5406 C 0 0 0 0 0 0 2.5931 0.4245 3.7385 C 0 0 0 0 0 0 1.3207 0.4615 3.1453 C 0 0 0 0 0 0 0.8941 1.5582 2.3443 C 0 0 0 0 0 0 1.8060 2.6230 2.1724 C 0 0 0 0 0 0 -0.4411 1.2896 1.8768 C 0 0 0 0 0 0 -0.7981 0.0729 2.4037 C 0 0 0 0 0 0 0.2586 -0.4174 3.1541 N 0 0 0 0 0 0 0.2331 -1.2970 3.6534 H 0 0 0 0 0 0 -1.2715 2.1704 0.9964 C 0 0 0 0 0 0 -0.6938 2.2519 -0.4268 C 0 0 0 0 0 0 16.4959 4.9917 6.4959 H 0 0 0 0 0 0 16.1830 5.0995 8.2435 H 0 0 0 0 0 0 14.8667 4.6357 7.1393 H 0 0 0 0 0 0 15.2342 7.7440 4.9109 H 0 0 0 0 0 0 12.7476 5.7307 6.7514 H 0 0 0 0 0 0 10.6538 5.0271 5.7364 H 0 0 0 0 0 0 11.8630 6.8030 1.9847 H 0 0 0 0 0 0 13.9618 7.5317 3.0093 H 0 0 0 0 0 0 9.0696 5.8207 1.3251 H 0 0 0 0 0 0 9.6856 7.2621 2.0981 H 0 0 0 0 0 0 7.2230 7.2605 2.1272 H 0 0 0 0 0 0 7.8657 7.2706 3.7419 H 0 0 0 0 0 0 7.9328 5.1444 5.0950 H 0 0 0 0 0 0 7.3133 3.6589 4.4414 H 0 0 0 0 0 0 9.0723 3.6387 2.6835 H 0 0 0 0 0 0 9.7664 3.6421 4.2753 H 0 0 0 0 0 0 5.0442 3.7832 4.1867 H 0 0 0 0 0 0 5.7789 2.9415 2.8017 H 0 0 0 0 0 0 4.4568 1.4493 4.0036 H 0 0 0 0 0 0 2.8924 -0.4187 4.3432 H 0 0 0 0 0 0 1.5288 3.4870 1.5920 H 0 0 0 0 0 0 -1.7185 -0.4911 2.3148 H 0 0 0 0 0 0 -1.3215 3.1663 1.4404 H 0 0 0 0 0 0 -2.2978 1.8006 0.9679 H 0 0 0 0 0 0 -0.6725 1.2579 -0.8779 H 0 0 0 0 0 0 0.3390 2.6037 -0.3983 H 0 0 0 0 0 0 -1.4675 4.0921 -0.8942 H 0 0 0 0 0 0 -1.0640 3.1897 -2.2086 H 0 0 0 0 0 0 -1.4758 3.1605 -1.2859 N 0 3 0 0 0 0 -2.4292 2.8346 -1.3580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 62 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03810255 > -25.7622 > 7.89035e-05 > 1 $$$$ ZINC03811853 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.0488 6.0124 1.1574 C 0 0 0 0 0 0 -0.3420 5.2511 0.0458 C 0 0 0 0 0 0 -0.5028 5.5832 -1.1256 O 0 0 0 0 0 0 0.4320 4.2269 0.4187 N 0 0 0 0 0 0 1.1832 3.3857 -0.5088 C 0 0 2 0 0 0 0.7584 3.4472 -1.5136 H 0 0 0 0 0 0 1.1755 1.9292 -0.0216 C 0 0 2 0 0 0 1.6497 1.8563 0.9593 H 0 0 0 0 0 0 1.9284 1.0545 -1.0306 C 0 0 1 0 0 0 1.4088 1.0635 -1.9915 H 0 0 0 0 0 0 3.3661 1.6082 -1.2043 C 0 0 2 0 0 0 3.9272 1.4860 -0.2752 H 0 0 0 0 0 0 3.2966 2.9939 -1.5417 O 0 0 0 0 0 0 2.6711 3.8031 -0.5857 C 0 0 1 0 0 0 3.1562 3.6759 0.3862 H 0 0 0 0 0 0 2.7411 5.1447 -0.9463 O 0 0 0 0 0 0 3.8852 5.8331 -0.6059 C 0 0 0 0 0 0 5.1754 5.2555 -0.6808 C 0 0 0 0 0 0 6.3105 6.0110 -0.3367 C 0 0 0 0 0 0 7.6615 5.4658 -0.3976 C 0 0 0 0 0 0 8.7218 6.2197 -0.0606 C 0 0 0 0 0 0 8.5648 7.6247 0.3847 C 0 0 0 0 0 0 9.5272 8.3192 0.6996 O 0 0 0 0 0 0 7.2779 8.1051 0.4274 O 0 0 0 0 0 0 6.1762 7.3482 0.0835 C 0 0 0 0 0 0 4.8944 7.9256 0.1561 C 0 0 0 0 0 0 3.7411 7.1753 -0.1866 C 0 0 0 0 0 0 2.4561 7.6705 -0.1178 O 0 0 0 0 0 0 2.2645 9.0277 0.2593 C 0 0 0 0 0 0 0.7980 9.4164 0.2482 C 0 0 0 0 0 0 -0.0758 8.8617 -0.7099 C 0 0 0 0 0 0 -1.4354 9.2275 -0.7278 C 0 0 0 0 0 0 -1.9262 10.1596 0.2067 C 0 0 0 0 0 0 -1.0552 10.7267 1.1573 C 0 0 0 0 0 0 0.3047 10.3580 1.1764 C 0 0 0 0 0 0 4.1262 0.9514 -2.3646 C 0 0 0 0 0 0 5.4393 1.4685 -2.3821 O 0 0 0 0 0 0 1.9192 -0.2618 -0.4986 O 0 0 0 0 0 0 -0.1323 1.4073 0.0828 O 0 0 0 0 0 0 -0.3520 6.6948 1.6441 H 0 0 0 0 0 0 -1.8675 6.6035 0.7464 H 0 0 0 0 0 0 -1.4610 5.3316 1.9016 H 0 0 0 0 0 0 0.4353 3.9638 1.3893 H 0 0 0 0 0 0 5.3079 4.2389 -1.0142 H 0 0 0 0 0 0 7.7921 4.4435 -0.7210 H 0 0 0 0 0 0 9.7233 5.8186 -0.1059 H 0 0 0 0 0 0 4.8247 8.9513 0.4824 H 0 0 0 0 0 0 2.6646 9.1914 1.2611 H 0 0 0 0 0 0 2.7920 9.6884 -0.4303 H 0 0 0 0 0 0 0.2922 8.1385 -1.4254 H 0 0 0 0 0 0 -2.0980 8.7843 -1.4573 H 0 0 0 0 0 0 -2.9698 10.4390 0.1923 H 0 0 0 0 0 0 -1.4307 11.4448 1.8717 H 0 0 0 0 0 0 0.9669 10.7986 1.9072 H 0 0 0 0 0 0 4.1784 -0.1297 -2.2325 H 0 0 0 0 0 0 3.6352 1.1444 -3.3199 H 0 0 0 0 0 0 5.3625 2.4021 -2.5279 H 0 0 0 0 0 0 2.2825 -0.8584 -1.1375 H 0 0 0 0 0 0 -0.0157 0.4650 0.1303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 37 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 M END > ZINC03811853 > 5_R_4_14_7_6 > 7_R_39_9_5_8 > 9_S_38_11_7_10 > 11_R_13_9_36_12 > 14_S_16_13_5_15 > 16.7324 > 6.39231e-05 > 1 > 5_R_4_14_7_6 > 7_R_39_9_5_8 > 9_S_38_11_7_10 > 11_R_13_9_36_12 > 14_S_16_13_5_15 $$$$ ZINC03812104 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.0504 1.4728 -0.6603 C 0 0 0 0 0 0 0.9761 0.5097 0.5769 S 0 0 0 0 0 0 0.8998 -0.9035 0.1853 O 0 0 0 0 0 0 2.2772 1.1650 0.7644 O 0 0 0 0 0 0 0.0373 0.7111 2.0874 C 0 0 0 0 0 0 0.3894 1.7202 3.0040 C 0 0 0 0 0 0 -0.3801 1.9086 4.1702 C 0 0 0 0 0 0 -1.5139 1.0960 4.4139 C 0 0 0 0 0 0 -1.8520 0.0796 3.4895 C 0 0 0 0 0 0 -1.0799 -0.1100 2.3260 C 0 0 0 0 0 0 -2.4247 1.3621 5.6094 C 0 0 1 0 0 0 -3.1867 0.5801 5.6319 H 0 0 0 0 0 0 -1.6805 1.3172 6.9590 C 0 0 0 0 0 0 -2.6088 1.6381 8.1160 C 0 0 0 0 0 0 -2.5175 2.8833 8.7761 C 0 0 0 0 0 0 -3.4056 3.1930 9.8238 C 0 0 0 0 0 0 -4.3837 2.2608 10.2182 C 0 0 0 0 0 0 -4.4690 1.0137 9.5711 C 0 0 0 0 0 0 -3.5824 0.7004 8.5235 C 0 0 0 0 0 0 -3.9102 2.7777 4.1840 C 0 0 0 0 0 0 -4.6085 4.1416 4.1228 C 0 0 1 0 0 0 -3.8707 4.9472 4.1152 H 0 0 0 0 0 0 -5.4209 4.2527 2.8449 C 0 0 0 0 0 0 -6.8354 4.2701 2.8315 C 0 0 0 0 0 0 -7.5305 4.3095 1.6036 C 0 0 0 0 0 0 -6.8180 4.3041 0.3867 C 0 0 0 0 0 0 -5.4120 4.2786 0.3996 C 0 0 0 0 0 0 -4.7198 4.2844 1.6232 C 0 0 0 0 0 0 -4.7690 4.2130 -0.7722 N 0 0 0 0 0 0 -3.2782 3.4212 -1.0900 S 0 0 0 0 0 0 -2.2341 4.2644 -0.4940 O 0 0 0 0 0 0 -3.4540 2.0346 -0.6398 O 0 0 0 0 0 0 -3.1367 3.4684 -2.9005 C 0 0 0 0 0 0 -7.4667 4.3012 -0.8165 O 0 0 0 0 0 0 -5.3628 4.2482 5.3109 O 0 0 0 0 0 0 -0.9482 1.0529 -0.7609 H 0 0 0 0 0 0 -0.0017 2.5127 -0.3440 H 0 0 0 0 0 0 0.5802 1.3995 -1.6079 H 0 0 0 0 0 0 1.2534 2.3396 2.8022 H 0 0 0 0 0 0 -0.0878 2.6918 4.8551 H 0 0 0 0 0 0 -2.7116 -0.5578 3.6475 H 0 0 0 0 0 0 -1.3340 -0.8793 1.6086 H 0 0 0 0 0 0 -1.2522 0.3251 7.1159 H 0 0 0 0 0 0 -0.8381 2.0099 6.9738 H 0 0 0 0 0 0 -1.7622 3.6075 8.5038 H 0 0 0 0 0 0 -3.3313 4.1411 10.3389 H 0 0 0 0 0 0 -5.0584 2.4953 11.0303 H 0 0 0 0 0 0 -5.2100 0.2933 9.8904 H 0 0 0 0 0 0 -3.6552 -0.2694 8.0502 H 0 0 0 0 0 0 -3.2578 2.6668 3.3169 H 0 0 0 0 0 0 -4.6491 1.9756 4.1293 H 0 0 0 0 0 0 -7.4042 4.2364 3.7500 H 0 0 0 0 0 0 -8.6111 4.3197 1.6060 H 0 0 0 0 0 0 -3.6398 4.2796 1.6188 H 0 0 0 0 0 0 -5.4513 4.2031 -1.5195 H 0 0 0 0 0 0 -3.1351 4.5041 -3.2362 H 0 0 0 0 0 0 -2.1974 2.9982 -3.1866 H 0 0 0 0 0 0 -3.9633 2.9206 -3.3490 H 0 0 0 0 0 0 -8.4093 4.3475 -0.7465 H 0 0 0 0 0 0 -5.8733 5.0504 5.2716 H 0 0 0 0 0 0 -3.1363 2.6492 5.4349 N 0 3 0 0 0 0 -2.4755 3.4068 5.4863 H 0 0 0 0 0 0 -3.8028 2.7750 6.1904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 61 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03812104 > 11_R_61_8_13_12 > 21_R_35_20_23_22 > -96.4891 > 4.75218e-05 > 1 > 11_R_61_8_13_12 > 21_R_35_20_23_22 $$$$ ZINC03812787 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.8824 5.2854 -1.1894 C 0 0 0 0 0 0 4.8162 4.1728 -1.1841 C 0 0 0 0 0 0 4.4971 3.8008 0.2777 C 0 0 0 0 0 0 3.5465 4.7024 -1.9260 C 0 0 0 0 0 0 2.4608 3.6488 -2.1679 C 0 0 0 0 0 0 2.7609 2.6059 -2.7451 O 0 0 0 0 0 0 1.2301 3.8714 -1.6874 N 0 0 0 0 0 0 0.2945 2.7634 -1.4825 C 0 0 2 0 0 0 0.3658 2.0712 -2.3251 H 0 0 0 0 0 0 -1.1553 3.2726 -1.3549 C 0 0 0 0 0 0 -2.1408 2.1909 -0.8531 C 0 0 0 0 0 0 -1.7863 0.7792 -1.3184 C 0 0 0 0 0 0 -2.6722 0.1152 -2.1902 C 0 0 0 0 0 0 -2.3673 -1.1833 -2.6163 C 0 0 0 0 0 0 -1.1874 -1.7755 -2.1506 C 0 0 0 0 0 0 -0.3384 -1.1497 -1.3169 N 0 0 0 0 0 0 -0.5993 0.1062 -0.8925 C 0 0 0 0 0 0 0.3343 0.7551 -0.0159 N 0 0 0 0 0 0 0.6735 2.0562 -0.1663 C 0 0 0 0 0 0 1.2000 2.7301 0.7276 O 0 0 0 0 0 0 1.0055 -0.0518 1.0212 C 0 0 0 0 0 0 2.5278 0.0819 1.0958 C 0 0 0 0 0 0 3.3433 -0.4308 0.0645 C 0 0 0 0 0 0 4.7491 -0.4078 0.1904 C 0 0 0 0 0 0 5.3646 0.1347 1.3404 C 0 0 0 0 0 0 4.5375 0.7120 2.3299 C 0 0 0 0 0 0 3.1351 0.6818 2.2164 C 0 0 0 0 0 0 6.8124 -0.0074 1.6049 C 0 0 0 0 0 0 7.1637 -0.6955 2.7922 C 0 0 0 0 0 0 8.5039 -0.8937 3.1669 C 0 0 0 0 0 0 9.5302 -0.4010 2.3484 C 0 0 0 0 0 0 9.1999 0.2806 1.1648 C 0 0 0 0 0 0 7.8579 0.4887 0.7717 C 0 0 0 0 0 0 7.6714 1.2178 -0.4985 C 0 0 0 0 0 0 8.1915 2.6147 -1.9753 N 0 0 0 0 0 0 7.7439 1.5018 -2.5755 N 0 0 0 0 0 0 7.3500 0.6145 -1.6489 N 0 0 0 0 0 0 5.5165 6.1927 -0.7073 H 0 0 0 0 0 0 6.7840 4.9829 -0.6534 H 0 0 0 0 0 0 6.1883 5.5521 -2.2020 H 0 0 0 0 0 0 3.7954 2.9689 0.3445 H 0 0 0 0 0 0 5.3968 3.4948 0.8157 H 0 0 0 0 0 0 4.0626 4.6390 0.8234 H 0 0 0 0 0 0 3.8262 5.0959 -2.9043 H 0 0 0 0 0 0 3.1224 5.5446 -1.3774 H 0 0 0 0 0 0 1.0675 4.7046 -1.1437 H 0 0 0 0 0 0 -1.4757 3.6069 -2.3424 H 0 0 0 0 0 0 -1.2168 4.1461 -0.7038 H 0 0 0 0 0 0 -2.1594 2.1846 0.2384 H 0 0 0 0 0 0 -3.1565 2.4510 -1.1549 H 0 0 0 0 0 0 -3.5786 0.5936 -2.5319 H 0 0 0 0 0 0 -3.0239 -1.7203 -3.2853 H 0 0 0 0 0 0 -0.9169 -2.7764 -2.4532 H 0 0 0 0 0 0 0.5781 0.2368 1.9820 H 0 0 0 0 0 0 0.7756 -1.1127 0.9221 H 0 0 0 0 0 0 2.8926 -0.8938 -0.8026 H 0 0 0 0 0 0 5.3594 -0.8690 -0.5742 H 0 0 0 0 0 0 4.9849 1.1365 3.2171 H 0 0 0 0 0 0 2.5287 1.0980 3.0078 H 0 0 0 0 0 0 6.3845 -1.0887 3.4287 H 0 0 0 0 0 0 8.7422 -1.4250 4.0768 H 0 0 0 0 0 0 10.5659 -0.5458 2.6188 H 0 0 0 0 0 0 9.9857 0.6591 0.5260 H 0 0 0 0 0 0 4.7384 2.1863 -1.8238 H 0 0 0 0 0 0 5.6054 3.1399 -2.8180 H 0 0 0 0 0 0 8.0690 2.4890 -0.6456 N 0 5 0 0 0 0 5.3646 2.9781 -1.8546 N 0 3 0 0 0 0 6.2638 2.6701 -1.4520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 67 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 64 67 1 0 0 0 65 67 1 0 0 0 67 68 1 0 0 0 M CHG 2 66 -1 67 1 M END > ZINC03812787 > 8_R_7_19_10_9 > -109.428 > 9.90945e-05 > 1 > 8_R_7_19_10_9 $$$$ ZINC03812795 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 1.8120 2.3925 -5.4620 C 0 0 0 0 0 0 0.7415 2.7874 -4.4265 C 0 0 0 0 0 0 0.1176 1.5010 -3.8489 C 0 0 0 0 0 0 1.4034 3.6370 -3.2984 C 0 0 0 0 0 0 0.4225 4.2242 -2.2729 C 0 0 0 0 0 0 -0.6591 4.6586 -2.6700 O 0 0 0 0 0 0 0.7955 4.2112 -0.9930 N 0 0 0 0 0 0 -0.0446 4.4925 0.1773 C 0 0 2 0 0 0 -0.2942 5.5538 0.1280 H 0 0 0 0 0 0 0.7851 4.2754 1.4661 C 0 0 0 0 0 0 1.4139 2.8721 1.6618 C 0 0 0 0 0 0 0.9310 1.8030 0.7296 C 0 0 0 0 0 0 -0.2497 1.5983 0.0740 C 0 0 0 0 0 0 -0.2023 0.3722 -0.6531 C 0 0 0 0 0 0 1.0123 -0.1903 -0.3763 C 0 0 0 0 0 0 1.6710 0.6676 0.4823 N 0 0 0 0 0 0 2.4797 0.3863 1.0605 H 0 0 0 0 0 0 -1.4193 2.3825 0.2715 N 0 0 0 0 0 0 -1.3980 3.7380 0.2582 C 0 0 0 0 0 0 -2.4273 4.4117 0.3192 O 0 0 0 0 0 0 -2.5975 1.6521 0.7834 C 0 0 0 0 0 0 -2.1696 0.7438 1.9348 C 0 0 0 0 0 0 -1.5249 1.3072 3.0578 C 0 0 0 0 0 0 -0.7786 0.4912 3.9283 C 0 0 0 0 0 0 -0.6895 -0.8980 3.7096 C 0 0 0 0 0 0 -1.4422 -1.4691 2.6613 C 0 0 0 0 0 0 -2.1807 -0.6577 1.7779 C 0 0 0 0 0 0 0.1656 -1.7444 4.5570 C 0 0 0 0 0 0 -0.4716 -2.6273 5.4583 C 0 0 0 0 0 0 0.2720 -3.4818 6.2923 C 0 0 0 0 0 0 1.6748 -3.4641 6.2295 C 0 0 0 0 0 0 2.3184 -2.5914 5.3332 C 0 0 0 0 0 0 1.5895 -1.7247 4.4890 C 0 0 0 0 0 0 2.3791 -0.8523 3.5896 C 0 0 0 0 0 0 3.6177 0.7373 3.0077 N 0 0 0 0 0 0 3.8783 -0.3169 2.2205 N 0 0 0 0 0 0 3.0864 -1.3452 2.5609 N 0 0 0 0 0 0 2.6050 1.8021 -4.9978 H 0 0 0 0 0 0 1.3993 1.7861 -6.2700 H 0 0 0 0 0 0 2.2896 3.2640 -5.9128 H 0 0 0 0 0 0 -0.6868 1.7123 -3.1420 H 0 0 0 0 0 0 -0.2949 0.8560 -4.6260 H 0 0 0 0 0 0 0.8631 0.9105 -3.3117 H 0 0 0 0 0 0 1.9592 4.4731 -3.7254 H 0 0 0 0 0 0 2.1424 3.0282 -2.7723 H 0 0 0 0 0 0 1.6708 3.7622 -0.7591 H 0 0 0 0 0 0 0.1333 4.4677 2.3206 H 0 0 0 0 0 0 1.5672 5.0310 1.5440 H 0 0 0 0 0 0 1.2539 2.5444 2.6901 H 0 0 0 0 0 0 2.4970 2.9554 1.5632 H 0 0 0 0 0 0 -0.9923 -0.0925 -1.2228 H 0 0 0 0 0 0 1.4464 -1.1503 -0.6202 H 0 0 0 0 0 0 -3.3852 2.3117 1.1511 H 0 0 0 0 0 0 -3.0354 1.0655 -0.0238 H 0 0 0 0 0 0 -1.4914 2.3782 3.1881 H 0 0 0 0 0 0 -0.2049 0.9389 4.7276 H 0 0 0 0 0 0 -1.3888 -2.5343 2.4922 H 0 0 0 0 0 0 -2.6554 -1.1105 0.9211 H 0 0 0 0 0 0 -1.5502 -2.6432 5.5086 H 0 0 0 0 0 0 -0.2327 -4.1473 6.9768 H 0 0 0 0 0 0 2.2602 -4.1138 6.8628 H 0 0 0 0 0 0 3.3973 -2.5691 5.2751 H 0 0 0 0 0 0 0.0723 4.3283 -5.6333 H 0 0 0 0 0 0 -0.8896 2.9782 -5.6958 H 0 0 0 0 0 0 2.6641 0.4204 3.8982 N 0 5 0 0 0 0 -0.3200 3.5642 -5.1054 N 0 3 0 0 0 0 -0.8948 3.9679 -4.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 66 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 63 66 1 0 0 0 64 66 1 0 0 0 66 67 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03812795 > 8_R_7_19_10_9 > -9.79776 > 7.60616e-05 > 1 > 8_R_7_19_10_9 $$$$ ZINC03813422 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -6.6844 2.0827 -2.3888 C 0 0 0 0 0 0 -5.1781 1.7662 -2.3505 C 0 0 0 0 0 0 -5.0339 0.2318 -2.2798 C 0 0 0 0 0 0 -4.5023 2.3576 -3.6250 C 0 0 0 0 0 0 -3.1822 1.7970 -3.9361 N 0 0 0 0 0 0 -2.1067 1.8900 -3.1524 C 0 0 0 0 0 0 -2.1099 2.5253 -2.1033 O 0 0 0 0 0 0 -1.0923 1.1062 -3.5306 N 0 0 0 0 0 0 -0.0404 0.6966 -2.5897 C 0 0 2 0 0 0 0.4028 1.6091 -2.1834 H 0 0 0 0 0 0 1.0452 -0.1167 -3.3251 C 0 0 0 0 0 0 2.0338 -0.8379 -2.3856 C 0 0 0 0 0 0 2.3866 -0.0316 -1.1414 C 0 0 0 0 0 0 3.7155 0.4198 -0.9939 C 0 0 0 0 0 0 4.1045 1.1413 0.1477 C 0 0 0 0 0 0 3.1648 1.4136 1.1553 C 0 0 0 0 0 0 1.8368 0.9711 1.0182 C 0 0 0 0 0 0 1.4200 0.2526 -0.1298 C 0 0 0 0 0 0 0.0469 -0.1672 -0.2461 N 0 0 0 0 0 0 -0.6311 -0.1220 -1.4184 C 0 0 0 0 0 0 -1.6716 -0.7604 -1.6116 O 0 0 0 0 0 0 -0.6937 -0.5960 0.9551 C 0 0 0 0 0 0 -1.8848 0.2894 1.3352 C 0 0 0 0 0 0 -3.1400 -0.2841 1.6275 C 0 0 0 0 0 0 -4.2006 0.5211 2.0924 C 0 0 0 0 0 0 -4.0302 1.9100 2.2911 C 0 0 0 0 0 0 -2.7851 2.4793 1.9517 C 0 0 0 0 0 0 -1.7302 1.6862 1.4622 C 0 0 0 0 0 0 -5.0891 2.7046 2.9514 C 0 0 0 0 0 0 -5.4464 2.3061 4.2616 C 0 0 0 0 0 0 -6.4400 2.9794 4.9937 C 0 0 0 0 0 0 -7.1017 4.0746 4.4186 C 0 0 0 0 0 0 -6.7595 4.4836 3.1181 C 0 0 0 0 0 0 -5.7601 3.8225 2.3691 C 0 0 0 0 0 0 -5.5146 4.3379 1.0061 C 0 0 0 0 0 0 -5.8956 5.0105 -0.9428 N 0 0 0 0 0 0 -4.6229 5.2893 -0.6376 N 0 0 0 0 0 0 -4.3459 4.8411 0.5947 N 0 0 0 0 0 0 -7.1875 1.5407 -3.1902 H 0 0 0 0 0 0 -7.1807 1.8177 -1.4539 H 0 0 0 0 0 0 -6.8742 3.1413 -2.5666 H 0 0 0 0 0 0 -3.9998 -0.0851 -2.1711 H 0 0 0 0 0 0 -5.5795 -0.1812 -1.4303 H 0 0 0 0 0 0 -5.4256 -0.2446 -3.1791 H 0 0 0 0 0 0 -4.4282 3.4457 -3.5491 H 0 0 0 0 0 0 -5.1332 2.1654 -4.4938 H 0 0 0 0 0 0 -3.1171 1.2500 -4.7788 H 0 0 0 0 0 0 -1.1688 0.5747 -4.3797 H 0 0 0 0 0 0 1.6082 0.5741 -3.9541 H 0 0 0 0 0 0 0.6006 -0.8506 -3.9985 H 0 0 0 0 0 0 2.9365 -1.1029 -2.9377 H 0 0 0 0 0 0 1.6103 -1.7884 -2.0569 H 0 0 0 0 0 0 4.4518 0.2116 -1.7569 H 0 0 0 0 0 0 5.1242 1.4835 0.2521 H 0 0 0 0 0 0 3.4609 1.9685 2.0341 H 0 0 0 0 0 0 1.1437 1.2129 1.8098 H 0 0 0 0 0 0 -1.0507 -1.6129 0.7830 H 0 0 0 0 0 0 -0.0382 -0.6864 1.8205 H 0 0 0 0 0 0 -3.2851 -1.3508 1.5335 H 0 0 0 0 0 0 -5.1404 0.0577 2.3576 H 0 0 0 0 0 0 -2.6213 3.5380 2.1021 H 0 0 0 0 0 0 -0.7912 2.1654 1.2286 H 0 0 0 0 0 0 -4.9394 1.4691 4.7192 H 0 0 0 0 0 0 -6.6910 2.6580 5.9941 H 0 0 0 0 0 0 -7.8676 4.6028 4.9677 H 0 0 0 0 0 0 -7.2677 5.3250 2.6680 H 0 0 0 0 0 0 -4.9094 3.3313 -0.9933 H 0 0 0 0 0 0 -4.7426 1.8789 -0.2953 H 0 0 0 0 0 0 -6.4690 4.3393 0.0673 N 0 5 0 0 0 0 -4.5667 2.3705 -1.1527 N 0 3 0 0 0 0 -3.5579 2.4797 -1.2882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 70 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 35 38 2 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 67 70 1 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 M CHG 2 69 -1 70 1 M END > ZINC03813422 > 9_R_8_20_11_10 > -113.859 > 0.000132353 > 1 > 9_R_8_20_11_10 $$$$ ZINC03814028 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -5.8630 8.1892 -2.3701 C 0 0 0 0 0 0 -7.1911 7.5439 -2.7501 C 0 0 0 0 0 0 -8.3603 8.1578 -2.4980 C 0 0 0 0 0 0 -9.5949 7.5219 -2.8821 C 0 0 0 0 0 0 -9.5871 6.3305 -3.5171 C 0 0 0 0 0 0 -8.3213 5.6537 -3.8176 C 0 0 0 0 0 0 -8.3093 4.5569 -4.3813 O 0 0 0 0 0 0 -7.1727 6.2724 -3.3952 N 0 0 0 0 0 0 -5.8815 5.6144 -3.7011 C 0 0 0 0 0 0 -5.2783 4.8160 -2.5361 C 0 0 0 0 0 0 -4.1982 4.2581 -2.7064 O 0 0 0 0 0 0 -5.9621 4.7491 -1.3774 N 0 0 0 0 0 0 -5.6434 4.0603 -0.1194 C 0 0 0 0 0 0 -4.2945 3.3450 -0.0241 C 0 0 0 0 0 0 -4.1598 2.0491 -0.5681 C 0 0 0 0 0 0 -2.9108 1.3963 -0.5280 C 0 0 0 0 0 0 -1.8100 2.0541 0.0552 C 0 0 0 0 0 0 -3.1538 3.9599 0.5470 C 0 0 0 0 0 0 -3.1719 5.3662 1.1189 C 0 0 0 0 0 0 -0.5927 1.4964 0.1096 N 0 0 0 0 0 0 -10.7484 5.6378 -3.8976 N 0 0 0 0 0 0 -12.3781 6.1145 -3.6846 S 0 0 0 0 0 0 -13.1932 4.9876 -4.1542 O 0 0 0 0 0 0 -12.5092 6.6085 -2.3071 O 0 0 0 0 0 0 -12.5767 7.5077 -4.8695 C 0 0 0 0 0 0 -13.8932 8.2288 -4.6441 C 0 0 0 0 0 0 -15.0970 7.6660 -5.1199 C 0 0 0 0 0 0 -16.3187 8.3368 -4.9211 C 0 0 0 0 0 0 -16.3434 9.5730 -4.2479 C 0 0 0 0 0 0 -15.1450 10.1374 -3.7711 C 0 0 0 0 0 0 -13.9218 9.4683 -3.9682 C 0 0 0 0 0 0 -5.3331 8.5322 -3.2598 H 0 0 0 0 0 0 -6.0273 9.0647 -1.7402 H 0 0 0 0 0 0 -5.2142 7.5189 -1.8084 H 0 0 0 0 0 0 -8.3864 9.1263 -2.0160 H 0 0 0 0 0 0 -10.5193 8.0204 -2.6301 H 0 0 0 0 0 0 -5.1486 6.3507 -4.0281 H 0 0 0 0 0 0 -5.9500 4.9414 -4.5576 H 0 0 0 0 0 0 -6.8288 5.2676 -1.3644 H 0 0 0 0 0 0 -6.4294 3.3245 0.0564 H 0 0 0 0 0 0 -5.7430 4.7776 0.6951 H 0 0 0 0 0 0 -5.0060 1.5727 -1.0418 H 0 0 0 0 0 0 -2.8225 0.4117 -0.9657 H 0 0 0 0 0 0 -3.7767 5.4042 2.0256 H 0 0 0 0 0 0 -2.1699 5.7158 1.3693 H 0 0 0 0 0 0 -3.5918 6.0658 0.3945 H 0 0 0 0 0 0 -0.3998 0.5996 -0.3142 H 0 0 0 0 0 0 0.2149 1.9852 0.4664 H 0 0 0 0 0 0 -10.6024 4.7519 -4.3857 H 0 0 0 0 0 0 -11.7435 8.1928 -4.7435 H 0 0 0 0 0 0 -12.5347 7.1003 -5.8777 H 0 0 0 0 0 0 -15.0951 6.7127 -5.6302 H 0 0 0 0 0 0 -17.2390 7.9002 -5.2817 H 0 0 0 0 0 0 -17.2822 10.0854 -4.0936 H 0 0 0 0 0 0 -15.1663 11.0838 -3.2502 H 0 0 0 0 0 0 -13.0136 9.9137 -3.5894 H 0 0 0 0 0 0 -1.9768 3.2898 0.5738 N 0 3 0 0 0 0 -1.1831 3.7793 0.9901 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 20 1 0 0 0 17 57 2 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03814028 > -26.829 > 8.97843e-05 > 1 $$$$ ZINC03815878 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.0338 -7.1412 -0.4718 C 0 0 0 0 0 0 3.2342 -6.2277 -0.3555 C 0 0 0 0 0 0 3.0781 -4.8351 -0.2855 C 0 0 0 0 0 0 4.2251 -4.0225 -0.1757 C 0 0 0 0 0 0 5.4947 -4.6536 -0.1417 C 0 0 0 0 0 0 6.6971 -3.9112 -0.0376 C 0 0 0 0 0 0 7.9404 -4.5699 -0.0050 C 0 0 0 0 0 0 7.9932 -5.9724 -0.0760 C 0 0 0 0 0 0 6.7998 -6.7096 -0.1801 C 0 0 0 0 0 0 5.5443 -6.0743 -0.2155 C 0 0 0 0 0 0 4.4336 -6.8308 -0.3173 N 0 0 0 0 0 0 4.0802 -2.5091 -0.0978 C 0 0 0 0 0 0 2.7221 -2.0811 -0.1129 O 0 0 0 0 0 0 2.4540 -0.7322 -0.0572 C 0 0 0 0 0 0 1.1036 -0.3503 -0.1193 C 0 0 0 0 0 0 0.7310 1.0045 -0.0661 C 0 0 0 0 0 0 1.7001 2.0323 0.0492 C 0 0 0 0 0 0 3.0632 1.6372 0.1154 C 0 0 0 0 0 0 3.4346 0.2794 0.0607 C 0 0 0 0 0 0 1.2504 3.5140 0.1340 C 0 0 1 0 0 0 2.4697 4.4875 -0.0307 C 0 0 0 0 0 0 1.2959 6.3891 -1.1239 C 0 0 0 0 0 0 -0.0688 5.6911 -1.1767 C 0 0 0 0 0 0 0.1357 3.8809 -1.3059 S 0 0 0 0 0 0 0.8865 3.6284 -2.5405 O 0 0 0 0 0 0 -1.1877 3.2936 -1.0696 O 0 0 0 0 0 0 3.3549 6.7982 0.2542 C 0 0 0 0 0 0 4.2527 6.9520 -0.9902 C 0 0 0 0 0 0 2.9782 8.1648 0.8533 C 0 0 0 0 0 0 0.3974 3.6908 1.4334 C 0 0 0 0 0 0 1.1890 4.0937 2.6686 C 0 0 0 0 0 0 1.6858 5.2232 2.6733 O 0 0 0 0 0 0 1.2683 3.2295 3.6908 N 0 0 0 0 0 0 1.5695 3.8191 4.9448 O 0 0 0 0 0 0 1.6728 -7.4124 0.5200 H 0 0 0 0 0 0 1.2247 -6.6531 -1.0147 H 0 0 0 0 0 0 2.2925 -8.0571 -1.0043 H 0 0 0 0 0 0 2.0896 -4.3992 -0.3175 H 0 0 0 0 0 0 6.6917 -2.8347 0.0169 H 0 0 0 0 0 0 8.8579 -4.0018 0.0735 H 0 0 0 0 0 0 8.9450 -6.4844 -0.0520 H 0 0 0 0 0 0 6.8315 -7.7867 -0.2363 H 0 0 0 0 0 0 4.6113 -2.0706 -0.9443 H 0 0 0 0 0 0 4.5565 -2.1697 0.8233 H 0 0 0 0 0 0 0.3427 -1.1125 -0.2144 H 0 0 0 0 0 0 -0.3254 1.2237 -0.1200 H 0 0 0 0 0 0 3.8751 2.3403 0.2045 H 0 0 0 0 0 0 4.4856 0.0375 0.1104 H 0 0 0 0 0 0 3.2020 4.2813 0.7493 H 0 0 0 0 0 0 2.9725 4.2760 -0.9767 H 0 0 0 0 0 0 1.8205 6.2006 -2.0630 H 0 0 0 0 0 0 1.1269 7.4646 -1.0793 H 0 0 0 0 0 0 -0.6180 5.9896 -2.0718 H 0 0 0 0 0 0 -0.7170 5.9248 -0.3342 H 0 0 0 0 0 0 3.9551 6.3112 1.0258 H 0 0 0 0 0 0 3.7694 7.5186 -1.7869 H 0 0 0 0 0 0 5.1673 7.4907 -0.7362 H 0 0 0 0 0 0 4.5615 5.9899 -1.4001 H 0 0 0 0 0 0 2.4425 8.8043 0.1516 H 0 0 0 0 0 0 2.3646 8.0557 1.7493 H 0 0 0 0 0 0 3.8742 8.7117 1.1523 H 0 0 0 0 0 0 -0.3303 4.4883 1.3025 H 0 0 0 0 0 0 -0.2156 2.8131 1.6396 H 0 0 0 0 0 0 0.7196 2.3852 3.8053 H 0 0 0 0 0 0 1.7573 3.0912 5.5218 H 0 0 0 0 0 0 2.1459 5.9457 0.0202 N 0 3 2 0 0 0 1.6431 6.0645 0.8977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 66 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 55 1 0 0 0 27 66 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03815878 > 20_S_24_21_17_30 > 66_S_27_21_22_67 > -6.34338 > 9.9173e-05 > 1 > 20_S_24_21_17_30 > 66_S_27_21_22_67 $$$$ ZINC03815879 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.7476 7.3949 -0.1545 C 0 0 0 0 0 0 0.8900 5.8902 -0.0874 C 0 0 0 0 0 0 2.1555 5.2858 -0.0456 C 0 0 0 0 0 0 2.2404 3.8800 0.0232 C 0 0 0 0 0 0 1.0340 3.1348 0.0517 C 0 0 0 0 0 0 1.0301 1.7199 0.1254 C 0 0 0 0 0 0 -0.1858 1.0114 0.1515 C 0 0 0 0 0 0 -1.4050 1.7087 0.1047 C 0 0 0 0 0 0 -1.4014 3.1134 0.0323 C 0 0 0 0 0 0 -0.1990 3.8446 0.0055 C 0 0 0 0 0 0 -0.2554 5.1895 -0.0630 N 0 0 0 0 0 0 3.6024 3.2014 0.0688 C 0 0 0 0 0 0 4.6843 4.1240 -0.0149 O 0 0 0 0 0 0 5.9705 3.6345 0.0139 C 0 0 0 0 0 0 6.3081 2.2653 0.1182 C 0 0 0 0 0 0 7.6557 1.8574 0.1388 C 0 0 0 0 0 0 8.7095 2.8025 0.0479 C 0 0 0 0 0 0 8.3568 4.1722 -0.0448 C 0 0 0 0 0 0 7.0101 4.5770 -0.0627 C 0 0 0 0 0 0 10.2073 2.4103 0.0682 C 0 0 2 0 0 0 10.8180 2.8436 -1.2978 C 0 0 0 0 0 0 12.6152 1.1095 -1.4522 C 0 0 0 0 0 0 12.2519 0.4170 -0.1303 C 0 0 0 0 0 0 10.4601 0.5625 0.1632 S 0 0 0 0 0 0 10.1920 0.0857 1.5247 O 0 0 0 0 0 0 9.8137 -0.0511 -1.0014 O 0 0 0 0 0 0 12.7945 3.2051 -2.7129 C 0 0 0 0 0 0 10.9422 3.1077 1.2570 C 0 0 0 0 0 0 10.2146 3.2260 2.6071 C 0 0 0 0 0 0 10.2584 4.3155 3.1703 O 0 0 0 0 0 0 9.6554 2.1412 3.1649 N 0 0 0 0 0 0 9.7434 2.1015 4.5793 O 0 0 0 0 0 0 0.7192 7.8126 0.8516 H 0 0 0 0 0 0 1.5837 7.8412 -0.6924 H 0 0 0 0 0 0 -0.1727 7.6759 -0.6679 H 0 0 0 0 0 0 3.0477 5.8953 -0.0628 H 0 0 0 0 0 0 1.9473 1.1548 0.1645 H 0 0 0 0 0 0 -0.1868 -0.0691 0.2085 H 0 0 0 0 0 0 -2.3421 1.1701 0.1250 H 0 0 0 0 0 0 -2.3332 3.6564 -0.0027 H 0 0 0 0 0 0 3.6716 2.6393 1.0015 H 0 0 0 0 0 0 3.6612 2.4989 -0.7640 H 0 0 0 0 0 0 5.5480 1.5015 0.1875 H 0 0 0 0 0 0 7.8273 0.7956 0.2304 H 0 0 0 0 0 0 9.1073 4.9478 -0.0838 H 0 0 0 0 0 0 6.7636 5.6277 -0.1273 H 0 0 0 0 0 0 10.2624 2.3606 -2.1056 H 0 0 0 0 0 0 10.6651 3.9143 -1.4383 H 0 0 0 0 0 0 13.6844 0.9803 -1.6305 H 0 0 0 0 0 0 12.1066 0.6042 -2.2772 H 0 0 0 0 0 0 12.8010 0.7742 0.7392 H 0 0 0 0 0 0 12.4539 -0.6547 -0.1939 H 0 0 0 0 0 0 12.3154 2.7988 -3.6062 H 0 0 0 0 0 0 12.6201 4.2826 -2.7007 H 0 0 0 0 0 0 13.8711 3.0558 -2.8133 H 0 0 0 0 0 0 11.9149 2.6659 1.4553 H 0 0 0 0 0 0 11.1547 4.1371 0.9659 H 0 0 0 0 0 0 9.7471 1.1982 2.7846 H 0 0 0 0 0 0 9.1088 1.4496 4.8408 H 0 0 0 0 0 0 12.2750 2.5607 -1.4791 N 0 3 1 0 0 0 12.7776 3.0195 -0.7301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03815879 > 20_R_24_21_17_28 > 60_R_21_22_27_61 > 4.05183 > 0.000101899 > 1 > 20_R_24_21_17_28 > 60_R_21_22_27_61 $$$$ ZINC03815881 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.7461 -6.8630 6.6766 C 0 0 0 0 0 0 1.8593 -5.8551 6.8610 C 0 0 0 0 0 0 2.0551 -4.8180 5.9365 C 0 0 0 0 0 0 3.1040 -3.9001 6.1497 C 0 0 0 0 0 0 3.9206 -4.0679 7.2970 C 0 0 0 0 0 0 4.9981 -3.1934 7.5831 C 0 0 0 0 0 0 5.7879 -3.3881 8.7317 C 0 0 0 0 0 0 5.5087 -4.4555 9.6021 C 0 0 0 0 0 0 4.4396 -5.3243 9.3179 C 0 0 0 0 0 0 3.6359 -5.1512 8.1754 C 0 0 0 0 0 0 2.6256 -6.0148 7.9523 N 0 0 0 0 0 0 3.3354 -2.7666 5.1602 C 0 0 0 0 0 0 2.3859 -2.7554 4.0989 O 0 0 0 0 0 0 2.4905 -1.7837 3.1296 C 0 0 0 0 0 0 1.5608 -1.8339 2.0777 C 0 0 0 0 0 0 1.5859 -0.8820 1.0430 C 0 0 0 0 0 0 2.5481 0.1583 1.0209 C 0 0 0 0 0 0 3.4819 0.2042 2.0905 C 0 0 0 0 0 0 3.4559 -0.7509 3.1256 C 0 0 0 0 0 0 2.5273 1.2079 -0.1205 C 0 0 1 0 0 0 3.8286 2.0839 -0.1112 C 0 0 0 0 0 0 4.0005 2.5364 -2.5493 C 0 0 0 0 0 0 2.7793 1.6909 -2.9299 C 0 0 0 0 0 0 2.5505 0.3170 -1.7495 S 0 0 0 0 0 0 3.7703 -0.4957 -1.8078 O 0 0 0 0 0 0 1.2261 -0.2519 -2.0224 O 0 0 0 0 0 0 5.0170 4.0929 -0.9137 C 0 0 0 0 0 0 4.6068 5.3783 -1.5050 C 0 0 0 0 0 0 4.2466 6.4394 -1.9894 C 0 0 0 0 0 0 1.1744 1.9879 -0.0411 C 0 0 0 0 0 0 1.2039 3.2270 0.8411 C 0 0 0 0 0 0 1.8879 4.1768 0.4520 O 0 0 0 0 0 0 0.4605 3.2383 1.9570 N 0 0 0 0 0 0 0.1347 4.5313 2.4398 O 0 0 0 0 0 0 -0.1649 -6.5061 7.1563 H 0 0 0 0 0 0 0.5408 -7.0266 5.6189 H 0 0 0 0 0 0 1.0133 -7.8228 7.1204 H 0 0 0 0 0 0 1.4082 -4.7318 5.0750 H 0 0 0 0 0 0 5.2400 -2.3664 6.9354 H 0 0 0 0 0 0 6.6109 -2.7202 8.9486 H 0 0 0 0 0 0 6.1118 -4.6108 10.4857 H 0 0 0 0 0 0 4.2193 -6.1470 9.9804 H 0 0 0 0 0 0 4.3412 -2.8706 4.7501 H 0 0 0 0 0 0 3.2796 -1.8234 5.7058 H 0 0 0 0 0 0 0.8193 -2.6207 2.0647 H 0 0 0 0 0 0 0.8409 -0.9831 0.2673 H 0 0 0 0 0 0 4.2510 0.9554 2.1669 H 0 0 0 0 0 0 4.1928 -0.6700 3.9105 H 0 0 0 0 0 0 3.9134 2.5917 0.8494 H 0 0 0 0 0 0 4.7052 1.4363 -0.1862 H 0 0 0 0 0 0 4.8998 1.9203 -2.6217 H 0 0 0 0 0 0 4.1150 3.3254 -3.2942 H 0 0 0 0 0 0 2.9261 1.2209 -3.9042 H 0 0 0 0 0 0 1.8557 2.2614 -3.0074 H 0 0 0 0 0 0 5.1580 4.2788 0.1525 H 0 0 0 0 0 0 5.9731 3.7690 -1.3291 H 0 0 0 0 0 0 3.9458 7.3827 -2.3946 H 0 0 0 0 0 0 0.3462 1.3363 0.2387 H 0 0 0 0 0 0 0.8922 2.3580 -1.0239 H 0 0 0 0 0 0 -0.2547 2.5648 2.2049 H 0 0 0 0 0 0 -0.2302 4.3883 3.3025 H 0 0 0 0 0 0 3.9182 3.1233 -1.1788 N 0 3 2 0 0 0 3.0872 3.7027 -1.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 62 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 62 1 0 0 0 28 29 3 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03815881 > 20_S_24_21_17_30 > 62_S_21_22_27_63 > -15.3431 > 8.1295e-05 > 1 > 20_S_24_21_17_30 > 62_S_21_22_27_63 $$$$ ZINC03816533 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 4.8113 1.2881 -0.6161 C 0 0 0 0 0 0 3.7906 0.1764 -0.4829 C 0 0 0 0 0 0 3.5000 -0.6511 -1.5863 C 0 0 0 0 0 0 2.5679 -1.6983 -1.4592 C 0 0 0 0 0 0 1.9155 -1.9212 -0.2258 C 0 0 0 0 0 0 2.2178 -1.0994 0.8820 C 0 0 0 0 0 0 3.1511 -0.0533 0.7521 C 0 0 0 0 0 0 0.9501 -2.9626 -0.1021 N 0 0 0 0 0 0 -0.4744 -2.5932 -0.2963 C 0 0 0 0 0 0 -0.6984 -1.6315 -1.4861 C 0 0 0 0 0 0 -2.1887 -1.2885 -1.6537 C 0 0 0 0 0 0 -2.5653 -1.6045 0.7592 C 0 0 0 0 0 0 -1.0816 -1.9513 0.9694 C 0 0 0 0 0 0 -4.1628 -0.2502 -0.5508 C 0 0 0 0 0 0 -4.3024 1.0685 -1.3544 C 0 0 0 0 0 0 -5.7487 1.6469 -1.4889 C 0 0 0 0 0 0 -6.7390 0.5609 -2.0099 C 0 0 0 0 0 0 -6.4077 0.0674 -3.4291 C 0 0 0 0 0 0 -6.4182 1.2383 -4.4220 C 0 0 0 0 0 0 -5.4716 2.3645 -3.9814 C 0 0 0 0 0 0 -5.7435 2.8076 -2.5283 C 0 0 0 0 0 0 -6.1710 2.2254 -0.0951 C 0 0 0 0 0 0 -7.6376 2.6494 0.0701 C 0 0 0 0 0 0 -8.4751 1.7857 0.3203 O 0 0 0 0 0 0 -7.9173 3.9609 0.0165 N 0 0 0 0 0 0 -9.0152 4.3605 0.8211 O 0 0 0 0 0 0 1.3892 -4.2334 0.1400 C 0 0 0 0 0 0 2.5753 -4.5467 0.0413 O 0 0 0 0 0 0 0.4217 -5.3114 0.4763 C 0 0 0 0 0 0 0.4849 -6.6500 0.1968 C 0 0 0 0 0 0 -0.6590 -7.2530 0.7896 C 0 0 0 0 0 0 -1.3344 -6.2437 1.4121 C 0 0 0 0 0 0 -0.6891 -5.0568 1.2357 O 0 0 0 0 0 0 4.8195 1.6928 -1.6286 H 0 0 0 0 0 0 4.5940 2.1060 0.0715 H 0 0 0 0 0 0 5.8091 0.9093 -0.3919 H 0 0 0 0 0 0 4.0044 -0.4960 -2.5299 H 0 0 0 0 0 0 2.3685 -2.3363 -2.3083 H 0 0 0 0 0 0 1.7558 -1.2771 1.8421 H 0 0 0 0 0 0 3.3895 0.5616 1.6087 H 0 0 0 0 0 0 -1.0484 -3.4848 -0.5499 H 0 0 0 0 0 0 -0.1357 -0.7054 -1.3537 H 0 0 0 0 0 0 -0.3221 -2.0860 -2.4048 H 0 0 0 0 0 0 -2.7495 -2.1862 -1.9221 H 0 0 0 0 0 0 -2.2915 -0.5989 -2.4915 H 0 0 0 0 0 0 -3.1453 -2.5184 0.6136 H 0 0 0 0 0 0 -2.9479 -1.1335 1.6666 H 0 0 0 0 0 0 -0.9804 -2.6207 1.8250 H 0 0 0 0 0 0 -0.5350 -1.0460 1.2357 H 0 0 0 0 0 0 -4.7384 -1.0548 -1.0106 H 0 0 0 0 0 0 -4.5868 -0.1086 0.4426 H 0 0 0 0 0 0 -3.6632 1.8331 -0.9100 H 0 0 0 0 0 0 -3.8925 0.9035 -2.3470 H 0 0 0 0 0 0 -6.8194 -0.2778 -1.3187 H 0 0 0 0 0 0 -7.7501 0.9685 -2.0590 H 0 0 0 0 0 0 -7.1484 -0.6718 -3.7389 H 0 0 0 0 0 0 -5.4455 -0.4423 -3.4559 H 0 0 0 0 0 0 -7.4331 1.6316 -4.5045 H 0 0 0 0 0 0 -6.1484 0.8895 -5.4200 H 0 0 0 0 0 0 -5.5982 3.2188 -4.6486 H 0 0 0 0 0 0 -4.4362 2.0528 -4.1107 H 0 0 0 0 0 0 -6.7139 3.3066 -2.5253 H 0 0 0 0 0 0 -5.0194 3.5728 -2.2446 H 0 0 0 0 0 0 -6.0170 1.4876 0.6893 H 0 0 0 0 0 0 -5.5304 3.0665 0.1731 H 0 0 0 0 0 0 -7.2102 4.6814 0.0115 H 0 0 0 0 0 0 -9.2597 5.2130 0.4926 H 0 0 0 0 0 0 1.2758 -7.1330 -0.3607 H 0 0 0 0 0 0 -0.9384 -8.2976 0.7794 H 0 0 0 0 0 0 -2.2369 -6.2067 2.0063 H 0 0 0 0 0 0 -2.7498 -0.6952 -0.4065 N 0 3 0 0 0 0 -2.2070 0.1333 -0.2024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 71 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 71 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 71 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 20 61 1 0 0 0 21 62 1 0 0 0 21 63 1 0 0 0 22 23 1 0 0 0 22 64 1 0 0 0 22 65 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 66 1 0 0 0 26 67 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 68 1 0 0 0 31 32 2 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 32 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03816533 > 124.512 > 0.00010559 > 1 $$$$ ZINC03816728 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 3.7066 -5.3542 1.3637 C 0 0 0 0 0 0 4.8055 -4.6304 0.8675 C 0 0 0 0 0 0 4.7436 -3.2264 0.7799 C 0 0 0 0 0 0 3.5855 -2.5281 1.1879 C 0 0 0 0 0 0 2.4844 -3.2668 1.6844 C 0 0 0 0 0 0 2.5471 -4.6713 1.7730 C 0 0 0 0 0 0 3.5654 -1.0614 1.0538 C 0 0 0 0 0 0 2.4962 -0.2636 1.2285 C 0 0 0 0 0 0 2.5257 1.2451 1.0754 C 0 0 0 0 0 0 2.2562 3.0734 -0.5664 C 0 0 0 0 0 0 1.6296 3.5215 -1.9097 C 0 0 0 0 0 0 -0.2055 1.8965 -1.5992 C 0 0 0 0 0 0 0.4258 1.4404 -0.2591 C 0 0 0 0 0 0 -0.5657 3.9155 -3.0598 C 0 0 0 0 0 0 -1.2204 5.1816 -2.5088 C 0 0 0 0 0 0 -1.1228 5.3253 -1.2866 O 0 0 0 0 0 0 -1.8523 6.0071 -3.3643 N 0 0 0 0 0 0 -2.4079 7.2868 -3.0901 C 0 0 0 0 0 0 -3.2085 7.8497 -4.0922 C 0 0 0 0 0 0 -3.7344 9.1215 -3.8293 C 0 0 0 0 0 0 -3.4816 9.7623 -2.6941 N 0 0 0 0 0 0 -2.7089 9.1672 -1.7933 C 0 0 0 0 0 0 -2.1602 7.9612 -1.9595 N 0 0 0 0 0 0 -2.4314 9.8863 -0.5272 C 0 0 0 0 0 0 -2.9051 11.2060 -0.3262 C 0 0 0 0 0 0 -2.6425 11.8915 0.8764 C 0 0 0 0 0 0 -1.9027 11.2663 1.8968 C 0 0 0 0 0 0 -1.4259 9.9551 1.7144 C 0 0 0 0 0 0 -1.6886 9.2703 0.5105 C 0 0 0 0 0 0 -4.5129 9.7663 -4.6950 N 0 0 0 0 0 0 -5.0321 9.3556 -5.9820 C 0 0 0 0 0 0 -5.9484 10.4430 -6.5343 C 0 0 0 0 0 0 -6.1586 11.4616 -5.8853 O 0 0 0 0 0 0 -6.5031 10.2567 -7.7211 N 0 0 0 0 0 0 3.7565 -6.4322 1.4368 H 0 0 0 0 0 0 5.6989 -5.1557 0.5588 H 0 0 0 0 0 0 5.6041 -2.6958 0.3984 H 0 0 0 0 0 0 1.5817 -2.7849 2.0239 H 0 0 0 0 0 0 1.7082 -5.2309 2.1632 H 0 0 0 0 0 0 4.5178 -0.6155 0.7992 H 0 0 0 0 0 0 1.5452 -0.6997 1.4992 H 0 0 0 0 0 0 3.5689 1.5683 1.1071 H 0 0 0 0 0 0 2.0330 1.7093 1.9326 H 0 0 0 0 0 0 3.3423 3.1786 -0.6223 H 0 0 0 0 0 0 1.9276 3.7422 0.2333 H 0 0 0 0 0 0 1.8415 4.5814 -2.0707 H 0 0 0 0 0 0 2.0867 2.9838 -2.7431 H 0 0 0 0 0 0 -1.2923 1.8057 -1.5341 H 0 0 0 0 0 0 0.1123 1.2423 -2.4139 H 0 0 0 0 0 0 -0.0476 1.9738 0.5688 H 0 0 0 0 0 0 0.1996 0.3832 -0.1065 H 0 0 0 0 0 0 0.1026 4.1579 -3.8886 H 0 0 0 0 0 0 -1.3475 3.2575 -3.4444 H 0 0 0 0 0 0 -1.9420 5.7263 -4.3279 H 0 0 0 0 0 0 -3.4310 7.3536 -5.0232 H 0 0 0 0 0 0 -3.4761 11.7035 -1.0976 H 0 0 0 0 0 0 -3.0114 12.8983 1.0148 H 0 0 0 0 0 0 -1.7045 11.7945 2.8190 H 0 0 0 0 0 0 -0.8611 9.4773 2.5014 H 0 0 0 0 0 0 -1.3201 8.2635 0.3872 H 0 0 0 0 0 0 -4.8667 10.6813 -4.4230 H 0 0 0 0 0 0 -4.2064 9.1848 -6.6734 H 0 0 0 0 0 0 -5.5924 8.4263 -5.8738 H 0 0 0 0 0 0 -6.3361 9.4255 -8.2618 H 0 0 0 0 0 0 -7.1047 10.9905 -8.0653 H 0 0 0 0 0 0 1.9028 1.6675 -0.2111 N 0 3 0 0 0 0 2.3355 1.0597 -0.8985 H 0 0 0 0 0 0 0.1606 3.2999 -1.9166 N 0 3 0 0 0 0 -0.2309 3.9056 -1.1848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 66 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 66 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 11 68 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 68 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 13 66 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 68 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 66 1 68 1 M END > ZINC03816728 > -71.5162 > 4.58979e-05 > 1 $$$$ ZINC03817490 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.2870 -16.2621 -2.4022 C 0 0 0 0 0 0 2.7884 -15.7193 -1.2808 C 0 0 0 0 0 0 3.5780 -14.8493 -0.3239 C 0 0 0 0 0 0 2.9581 -13.4571 -0.1632 C 0 0 0 0 0 0 3.7465 -12.7204 0.7609 O 0 0 0 0 0 0 3.3679 -11.4323 1.0659 C 0 0 0 0 0 0 4.1611 -10.7465 2.0094 C 0 0 0 0 0 0 3.8540 -9.4240 2.3853 C 0 0 0 0 0 0 2.7439 -8.7796 1.8092 C 0 0 0 0 0 0 1.9384 -9.4483 0.8687 C 0 0 0 0 0 0 2.2486 -10.7721 0.4965 C 0 0 0 0 0 0 2.3561 -7.0924 2.2694 S 0 0 0 0 0 0 2.9391 -6.8050 3.5894 O 0 0 0 0 0 0 0.9327 -6.8427 2.0053 O 0 0 0 0 0 0 3.2602 -6.1806 1.1245 N 0 0 1 0 0 0 2.6587 -5.7136 -0.1331 C 0 0 0 0 0 0 2.3513 -4.2256 -0.1125 C 0 0 0 0 0 0 3.1870 -3.3132 -0.7925 C 0 0 0 0 0 0 2.9316 -1.9288 -0.7194 C 0 0 0 0 0 0 1.8394 -1.4469 0.0323 C 0 0 0 0 0 0 0.9969 -2.3589 0.6970 C 0 0 0 0 0 0 1.2533 -3.7429 0.6309 C 0 0 0 0 0 0 1.5480 -0.0691 0.1003 N 0 0 0 0 0 0 0.3556 0.6399 0.0080 C 0 0 0 0 0 0 0.7038 1.9629 0.1682 C 0 0 0 0 0 0 2.0813 2.0640 0.3691 N 0 0 0 0 0 0 2.5263 0.8171 0.3244 C 0 0 0 0 0 0 4.6477 -5.7833 1.4237 C 0 0 0 0 0 0 4.7916 -4.4260 2.1137 C 0 0 0 0 0 0 5.5285 -3.5728 1.6228 O 0 0 0 0 0 0 4.1115 -4.2581 3.2563 N 0 0 0 0 0 0 4.7247 -3.3926 4.1995 O 0 0 0 0 0 0 4.3144 -16.1035 -2.6976 H 0 0 0 0 0 0 2.6722 -16.8768 -3.0440 H 0 0 0 0 0 0 1.7558 -15.9033 -1.0185 H 0 0 0 0 0 0 4.6081 -14.7565 -0.6704 H 0 0 0 0 0 0 3.6173 -15.3489 0.6446 H 0 0 0 0 0 0 1.9337 -13.5469 0.2024 H 0 0 0 0 0 0 2.9352 -12.9509 -1.1298 H 0 0 0 0 0 0 5.0124 -11.2459 2.4498 H 0 0 0 0 0 0 4.4615 -8.9057 3.1127 H 0 0 0 0 0 0 1.0842 -8.9442 0.4406 H 0 0 0 0 0 0 1.6118 -11.2596 -0.2259 H 0 0 0 0 0 0 1.7374 -6.2640 -0.3307 H 0 0 0 0 0 0 3.3262 -5.9471 -0.9637 H 0 0 0 0 0 0 4.0425 -3.6628 -1.3519 H 0 0 0 0 0 0 3.5723 -1.2335 -1.2398 H 0 0 0 0 0 0 0.1611 -1.9848 1.2681 H 0 0 0 0 0 0 0.6106 -4.4289 1.1640 H 0 0 0 0 0 0 -0.6085 0.1814 -0.1637 H 0 0 0 0 0 0 0.0764 2.8428 0.1595 H 0 0 0 0 0 0 3.5690 0.5638 0.4636 H 0 0 0 0 0 0 5.1141 -6.5369 2.0586 H 0 0 0 0 0 0 5.2299 -5.7676 0.5019 H 0 0 0 0 0 0 3.6640 -5.0473 3.7179 H 0 0 0 0 0 0 4.0459 -3.2218 4.8351 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03817490 > -8.08147 > 4.89054e-05 > 1 > 15_S_12_28_16 $$$$ ZINC03817495 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.7121 -12.1679 2.3427 C 0 0 0 0 0 0 5.0749 -11.4723 1.2539 C 0 0 0 0 0 0 4.1082 -10.9288 0.2214 C 0 0 0 0 0 0 4.2064 -9.4058 0.0831 C 0 0 0 0 0 0 3.2857 -8.9870 -0.9144 O 0 0 0 0 0 0 3.2057 -7.6449 -1.2113 C 0 0 0 0 0 0 2.2956 -7.2738 -2.2232 C 0 0 0 0 0 0 2.1425 -5.9240 -2.5968 C 0 0 0 0 0 0 2.9057 -4.9349 -1.9495 C 0 0 0 0 0 0 3.8208 -5.2856 -0.9398 C 0 0 0 0 0 0 3.9718 -6.6374 -0.5700 C 0 0 0 0 0 0 2.7086 -3.2139 -2.4044 S 0 0 0 0 0 0 2.0479 -3.1303 -3.7160 O 0 0 0 0 0 0 3.9777 -2.5166 -2.1566 O 0 0 0 0 0 0 1.5679 -2.6568 -1.2434 N 0 0 1 0 0 0 1.9904 -1.9080 -0.0501 C 0 0 0 0 0 0 1.7797 -0.4115 -0.1893 C 0 0 0 0 0 0 0.6524 0.2086 0.3859 C 0 0 0 0 0 0 0.4392 1.5900 0.2162 C 0 0 0 0 0 0 1.3501 2.3763 -0.5249 C 0 0 0 0 0 0 2.4831 1.7479 -1.0896 C 0 0 0 0 0 0 2.6943 0.3653 -0.9275 C 0 0 0 0 0 0 1.1408 3.7031 -0.6925 N 0 0 0 0 0 0 -0.1797 4.2939 -0.9226 C 0 0 0 0 0 0 -0.3878 5.5519 -0.0592 C 0 0 0 0 0 0 0.6572 6.4863 -0.3107 O 0 0 0 0 0 0 1.9306 5.9433 0.0232 C 0 0 0 0 0 0 2.2163 4.6873 -0.8240 C 0 0 0 0 0 0 0.1229 -2.8399 -1.4778 C 0 0 0 0 0 0 -0.5865 -1.6950 -2.2049 C 0 0 0 0 0 0 -1.6955 -1.3306 -1.8174 O 0 0 0 0 0 0 0.0310 -1.1908 -3.2823 N 0 0 0 0 0 0 -0.8329 -0.7082 -4.3004 O 0 0 0 0 0 0 3.6748 -12.3865 2.5529 H 0 0 0 0 0 0 5.4509 -12.5313 3.0426 H 0 0 0 0 0 0 6.1232 -11.2756 1.0774 H 0 0 0 0 0 0 3.0875 -11.2100 0.4839 H 0 0 0 0 0 0 4.3260 -11.4003 -0.7375 H 0 0 0 0 0 0 5.2222 -9.1234 -0.1990 H 0 0 0 0 0 0 3.9708 -8.9337 1.0384 H 0 0 0 0 0 0 1.7118 -8.0368 -2.7179 H 0 0 0 0 0 0 1.4472 -5.6459 -3.3753 H 0 0 0 0 0 0 4.4045 -4.5150 -0.4575 H 0 0 0 0 0 0 4.6824 -6.8754 0.2068 H 0 0 0 0 0 0 3.0446 -2.0999 0.1546 H 0 0 0 0 0 0 1.4500 -2.2767 0.8226 H 0 0 0 0 0 0 -0.0681 -0.3720 0.9430 H 0 0 0 0 0 0 -0.4300 2.0375 0.6731 H 0 0 0 0 0 0 3.1904 2.3138 -1.6766 H 0 0 0 0 0 0 3.5571 -0.0974 -1.3843 H 0 0 0 0 0 0 -0.2533 4.5648 -1.9767 H 0 0 0 0 0 0 -0.9846 3.5818 -0.7431 H 0 0 0 0 0 0 -0.4178 5.2940 1.0007 H 0 0 0 0 0 0 -1.3437 6.0172 -0.3001 H 0 0 0 0 0 0 1.9665 5.7051 1.0876 H 0 0 0 0 0 0 2.6959 6.6983 -0.1572 H 0 0 0 0 0 0 3.1713 4.2642 -0.5109 H 0 0 0 0 0 0 2.3185 4.9624 -1.8746 H 0 0 0 0 0 0 -0.0356 -3.7479 -2.0596 H 0 0 0 0 0 0 -0.3807 -3.0043 -0.5249 H 0 0 0 0 0 0 0.8304 -1.6752 -3.6840 H 0 0 0 0 0 0 -0.2630 -0.2089 -4.8653 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC03817495 > 10.4896 > 6.36755e-05 > 1 > 15_S_12_29_16 $$$$ ZINC03817584 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 9.6510 4.8724 -2.9429 C 0 0 0 0 0 0 8.2801 4.7030 -3.1943 C 0 0 0 0 0 0 7.4036 4.5151 -2.1043 C 0 0 0 0 0 0 7.9641 4.5059 -0.8083 C 0 0 0 0 0 0 9.2741 4.6779 -0.5670 N 0 0 0 0 0 0 10.1040 4.8508 -1.6130 C 0 0 0 0 0 0 5.9117 4.3566 -2.3227 C 0 0 2 0 0 0 5.7276 4.2817 -3.3967 H 0 0 0 0 0 0 5.1112 5.5388 -1.7452 C 0 0 0 0 0 0 2.7833 6.1476 -1.0611 C 0 0 0 0 0 0 1.3452 5.6136 -1.0312 C 0 0 0 0 0 0 1.4325 4.2822 -0.5493 O 0 0 0 0 0 0 0.2694 3.5550 -0.4201 C 0 0 0 0 0 0 0.3964 2.2331 0.0487 C 0 0 0 0 0 0 -0.7369 1.4142 0.2111 C 0 0 0 0 0 0 -2.0284 1.8999 -0.0919 C 0 0 0 0 0 0 -2.1565 3.2255 -0.5600 C 0 0 0 0 0 0 -1.0240 4.0478 -0.7249 C 0 0 0 0 0 0 -3.2200 1.0535 0.0841 C 0 0 0 0 0 0 -4.5947 1.4214 -0.0097 C 0 0 0 0 0 0 -5.2791 0.2661 0.2398 C 0 0 0 0 0 0 -4.3440 -0.7183 0.4657 N 0 0 0 0 0 0 -3.0845 -0.2381 0.3612 N 0 0 0 0 0 0 -4.5663 -2.1236 0.7656 C 0 0 0 0 0 0 -4.7706 -2.9488 -0.5061 C 0 0 0 0 0 0 -5.7646 -3.6606 -0.6274 O 0 0 0 0 0 0 -3.8216 -2.8503 -1.4461 N 0 0 0 0 0 0 -3.8162 -3.5525 -2.7233 C 0 0 0 0 0 0 -3.0318 -4.8768 -2.6222 C 0 0 0 0 0 0 -1.8314 -4.7505 -3.5685 C 0 0 0 0 0 0 -1.6559 -3.2509 -3.7967 C 0 0 0 0 0 0 -3.0840 -2.7100 -3.7779 C 0 0 0 0 0 0 5.3850 3.1896 -1.7228 O 0 0 0 0 0 0 10.3542 5.0160 -3.7515 H 0 0 0 0 0 0 7.9148 4.7202 -4.2110 H 0 0 0 0 0 0 7.3385 4.3687 0.0616 H 0 0 0 0 0 0 11.1518 4.9796 -1.3843 H 0 0 0 0 0 0 5.3322 6.4625 -2.2828 H 0 0 0 0 0 0 5.3867 5.7008 -0.7014 H 0 0 0 0 0 0 2.8091 7.1434 -1.5065 H 0 0 0 0 0 0 3.1448 6.2455 -0.0356 H 0 0 0 0 0 0 0.9091 5.6320 -2.0318 H 0 0 0 0 0 0 0.7274 6.2291 -0.3746 H 0 0 0 0 0 0 1.3701 1.8352 0.2949 H 0 0 0 0 0 0 -0.6125 0.4051 0.5788 H 0 0 0 0 0 0 -3.1332 3.6211 -0.7970 H 0 0 0 0 0 0 -1.1897 5.0521 -1.0831 H 0 0 0 0 0 0 -5.0220 2.3888 -0.2226 H 0 0 0 0 0 0 -6.3405 0.0622 0.2746 H 0 0 0 0 0 0 -3.7179 -2.5174 1.3263 H 0 0 0 0 0 0 -5.4444 -2.2128 1.4063 H 0 0 0 0 0 0 -3.0599 -2.2153 -1.2496 H 0 0 0 0 0 0 -4.8432 -3.7352 -3.0488 H 0 0 0 0 0 0 -2.6901 -5.0596 -1.6021 H 0 0 0 0 0 0 -3.6565 -5.7278 -2.8978 H 0 0 0 0 0 0 -2.0631 -5.2386 -4.5164 H 0 0 0 0 0 0 -0.9329 -5.2221 -3.1687 H 0 0 0 0 0 0 -1.1324 -3.0262 -4.7267 H 0 0 0 0 0 0 -1.0839 -2.8159 -2.9760 H 0 0 0 0 0 0 -3.5432 -2.8810 -4.7531 H 0 0 0 0 0 0 -3.1291 -1.6366 -3.5879 H 0 0 0 0 0 0 5.9124 2.4411 -1.9854 H 0 0 0 0 0 0 3.6703 5.2257 -1.8086 N 0 3 0 0 0 0 3.6091 4.2973 -1.3940 H 0 0 0 0 0 0 3.3816 5.1345 -2.7705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 33 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 63 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 63 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 M CHG 1 63 1 M END > ZINC03817584 > 7_R_33_9_3_8 > -0.67571 > 6.10504e-05 > 1 > 7_R_33_9_3_8 $$$$ ZINC03817609 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.6186 7.5365 6.1139 C 0 0 0 0 0 0 6.1069 9.1144 5.3607 S 0 0 0 0 0 0 5.7161 8.8253 3.9743 O 0 0 0 0 0 0 7.1914 10.0707 5.6216 O 0 0 0 0 0 0 4.6669 9.6263 6.3271 C 0 0 0 0 0 0 4.9232 10.4094 7.4729 C 0 0 0 0 0 0 3.8671 10.8234 8.3057 C 0 0 0 0 0 0 2.5484 10.4459 7.9971 C 0 0 0 0 0 0 2.2904 9.6549 6.8611 C 0 0 0 0 0 0 3.3378 9.2277 6.0143 C 0 0 0 0 0 0 2.9897 8.4060 4.8467 C 0 0 0 0 0 0 2.5641 9.0195 3.6495 C 0 0 0 0 0 0 2.2556 8.2484 2.5125 C 0 0 0 0 0 0 2.3643 6.8395 2.5641 C 0 0 0 0 0 0 2.7739 6.2236 3.7624 C 0 0 0 0 0 0 3.0738 6.9989 4.8974 C 0 0 0 0 0 0 2.8774 4.8725 3.8210 F 0 0 0 0 0 0 2.1227 5.9786 1.4654 N 0 0 0 0 0 0 1.5717 6.2322 0.2738 C 0 0 0 0 0 0 1.0049 7.2686 -0.0420 O 0 0 0 0 0 0 1.6342 5.1964 -0.5794 N 0 0 0 0 0 0 2.1802 3.9157 -0.3049 N 0 0 0 0 0 0 3.3508 3.6544 -0.9291 C 0 0 0 0 0 0 3.4360 2.5846 -1.8456 C 0 0 0 0 0 0 4.6526 2.2994 -2.4962 C 0 0 0 0 0 0 5.7925 3.0831 -2.2338 C 0 0 0 0 0 0 5.7144 4.1520 -1.3208 C 0 0 0 0 0 0 4.4982 4.4367 -0.6702 C 0 0 0 0 0 0 1.4478 3.0818 0.4736 C 0 0 0 0 0 0 2.0944 2.2246 1.3891 C 0 0 0 0 0 0 1.3459 1.3719 2.2225 C 0 0 0 0 0 0 -0.0599 1.3682 2.1526 C 0 0 0 0 0 0 -0.7200 2.2200 1.2419 C 0 0 0 0 0 0 0.0352 3.0656 0.4019 C 0 0 0 0 0 0 -2.2302 2.2324 1.1601 C 0 0 0 0 0 0 5.8263 6.8047 5.9884 H 0 0 0 0 0 0 7.5196 7.1999 5.6051 H 0 0 0 0 0 0 6.8305 7.7016 7.1680 H 0 0 0 0 0 0 5.9379 10.7005 7.7056 H 0 0 0 0 0 0 4.0693 11.4321 9.1760 H 0 0 0 0 0 0 1.7330 10.7656 8.6310 H 0 0 0 0 0 0 1.2717 9.3738 6.6343 H 0 0 0 0 0 0 2.4999 10.0970 3.5907 H 0 0 0 0 0 0 1.9629 8.7619 1.6087 H 0 0 0 0 0 0 3.3821 6.5063 5.8066 H 0 0 0 0 0 0 2.4590 5.0332 1.5669 H 0 0 0 0 0 0 1.3232 5.3447 -1.5289 H 0 0 0 0 0 0 2.5681 1.9786 -2.0558 H 0 0 0 0 0 0 4.7134 1.4808 -3.1988 H 0 0 0 0 0 0 6.7266 2.8672 -2.7339 H 0 0 0 0 0 0 6.5875 4.7566 -1.1199 H 0 0 0 0 0 0 4.4567 5.2610 0.0266 H 0 0 0 0 0 0 3.1734 2.2257 1.4665 H 0 0 0 0 0 0 1.8588 0.7304 2.9262 H 0 0 0 0 0 0 -0.6134 0.7184 2.8171 H 0 0 0 0 0 0 -0.4655 3.7275 -0.2904 H 0 0 0 0 0 0 -2.6614 1.9376 2.1188 H 0 0 0 0 0 0 -2.5838 3.2437 0.9488 H 0 0 0 0 0 0 -3.6785 1.3076 0.0371 H 0 0 0 0 0 0 -2.2727 1.6054 -0.7781 H 0 0 0 0 0 0 -2.6707 1.3102 0.1019 N 0 3 0 0 0 0 -2.3377 0.3809 0.3149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 61 1 0 0 0 59 61 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03817609 > -31.4217 > 8.52994e-05 > 1 $$$$ ZINC03817648 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 0.0528 -5.0587 1.3746 C 0 0 0 0 0 0 0.0460 -3.6537 0.8139 C 0 0 0 0 0 0 -1.1263 -2.8831 0.8137 C 0 0 0 0 0 0 -1.0872 -1.5768 0.2844 C 0 0 0 0 0 0 0.1454 -1.0963 -0.2265 C 0 0 0 0 0 0 0.2715 0.2034 -0.7763 C 0 0 0 0 0 0 1.5102 0.6490 -1.2744 C 0 0 0 0 0 0 2.6307 -0.1979 -1.2272 C 0 0 0 0 0 0 2.5058 -1.4882 -0.6813 C 0 0 0 0 0 0 1.2779 -1.9572 -0.1773 C 0 0 0 0 0 0 1.2168 -3.2028 0.3341 N 0 0 0 0 0 0 -2.3471 -0.7220 0.2742 C 0 0 0 0 0 0 -3.4765 -1.3927 0.8235 O 0 0 0 0 0 0 -4.6825 -0.7293 0.8598 C 0 0 0 0 0 0 -4.8782 0.6051 0.4266 C 0 0 0 0 0 0 -6.1524 1.2025 0.5027 C 0 0 0 0 0 0 -7.2599 0.4758 1.0031 C 0 0 0 0 0 0 -7.0581 -0.8498 1.4437 C 0 0 0 0 0 0 -5.7835 -1.4432 1.3698 C 0 0 0 0 0 0 -8.6274 1.0913 1.1022 C 0 0 0 0 0 0 -9.4669 0.6449 1.8788 O 0 0 0 0 0 0 -8.8611 2.1081 0.2568 N 0 0 0 0 0 0 -10.0766 2.8534 -0.1280 C 0 0 0 0 0 0 -9.7809 4.3725 0.0021 C 0 0 0 0 0 0 -9.6625 4.8397 1.4639 C 0 0 0 0 0 0 -11.2753 3.1208 2.1901 C 0 0 0 0 0 0 -11.3384 2.5700 0.7448 C 0 0 0 0 0 0 -10.9343 5.1598 3.5666 C 0 0 0 0 0 0 -11.4871 6.5436 3.4162 C 0 0 0 0 0 0 -11.3657 7.6415 4.2370 C 0 0 0 0 0 0 -12.0756 8.6525 3.6053 N 0 0 0 0 0 0 -12.2091 9.6011 3.9358 H 0 0 0 0 0 0 -12.5717 8.1513 2.4713 C 0 0 0 0 0 0 -12.2451 6.8742 2.2866 N 0 0 0 0 0 0 -10.4144 2.4745 -1.6097 C 0 0 0 0 0 0 -9.3160 2.7031 -2.6683 C 0 0 0 0 0 0 -8.1697 2.9898 -2.3175 O 0 0 0 0 0 0 -9.6867 2.6223 -3.9550 N 0 0 0 0 0 0 -8.9584 3.4717 -4.8268 O 0 0 0 0 0 0 0.2603 -5.0333 2.4441 H 0 0 0 0 0 0 -0.9109 -5.5432 1.2192 H 0 0 0 0 0 0 0.8181 -5.6672 0.8914 H 0 0 0 0 0 0 -2.0434 -3.2907 1.2153 H 0 0 0 0 0 0 -0.5688 0.8768 -0.8278 H 0 0 0 0 0 0 1.6040 1.6415 -1.6946 H 0 0 0 0 0 0 3.5846 0.1384 -1.6084 H 0 0 0 0 0 0 3.3608 -2.1451 -0.6415 H 0 0 0 0 0 0 -2.1464 0.1837 0.8486 H 0 0 0 0 0 0 -2.5597 -0.4379 -0.7576 H 0 0 0 0 0 0 -4.0653 1.1951 0.0313 H 0 0 0 0 0 0 -6.2564 2.2239 0.1674 H 0 0 0 0 0 0 -7.8849 -1.4224 1.8407 H 0 0 0 0 0 0 -5.6461 -2.4606 1.7074 H 0 0 0 0 0 0 -8.0805 2.2756 -0.3732 H 0 0 0 0 0 0 -8.8613 4.6401 -0.5207 H 0 0 0 0 0 0 -10.5686 4.9459 -0.4905 H 0 0 0 0 0 0 -9.4586 5.9120 1.4815 H 0 0 0 0 0 0 -8.8154 4.3507 1.9486 H 0 0 0 0 0 0 -12.2494 2.9817 2.6617 H 0 0 0 0 0 0 -10.5636 2.5734 2.8051 H 0 0 0 0 0 0 -12.2059 3.0235 0.2621 H 0 0 0 0 0 0 -11.5656 1.5025 0.7627 H 0 0 0 0 0 0 -11.5818 4.5897 4.2348 H 0 0 0 0 0 0 -9.9416 5.1640 4.0200 H 0 0 0 0 0 0 -10.8631 7.7881 5.1853 H 0 0 0 0 0 0 -13.1717 8.7244 1.7770 H 0 0 0 0 0 0 -10.6836 1.4179 -1.6569 H 0 0 0 0 0 0 -11.2995 3.0229 -1.9350 H 0 0 0 0 0 0 -10.6466 2.5478 -4.2625 H 0 0 0 0 0 0 -9.1241 3.1283 -5.6932 H 0 0 0 0 0 0 -10.9089 4.5557 2.2160 N 0 3 0 0 0 0 -11.6480 5.0958 1.7688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 25 71 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 71 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 28 71 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03817648 > 15.2419 > 0.000103574 > 1 $$$$ ZINC03817650 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.7367 -7.0207 3.0876 C 0 0 0 0 0 0 -1.6165 -5.6812 2.3949 C 0 0 0 0 0 0 -2.7252 -4.8303 2.2729 C 0 0 0 0 0 0 -2.5681 -3.5894 1.6222 C 0 0 0 0 0 0 -1.2858 -3.2537 1.1180 C 0 0 0 0 0 0 -1.0417 -2.0278 0.4509 C 0 0 0 0 0 0 0.2434 -1.7260 -0.0372 C 0 0 0 0 0 0 1.2932 -2.6439 0.1371 C 0 0 0 0 0 0 1.0512 -3.8609 0.7996 C 0 0 0 0 0 0 -0.2253 -4.1862 1.2960 C 0 0 0 0 0 0 -0.3990 -5.3671 1.9223 N 0 0 0 0 0 0 -3.7572 -2.6494 1.4794 C 0 0 0 0 0 0 -4.9529 -3.1786 2.0425 O 0 0 0 0 0 0 -6.1053 -2.4289 1.9645 C 0 0 0 0 0 0 -6.1804 -1.1272 1.4105 C 0 0 0 0 0 0 -7.4074 -0.4345 1.3753 C 0 0 0 0 0 0 -8.5866 -1.0319 1.8819 C 0 0 0 0 0 0 -8.5049 -2.3244 2.4428 C 0 0 0 0 0 0 -7.2775 -3.0130 2.4808 C 0 0 0 0 0 0 -9.9065 -0.3126 1.8634 C 0 0 0 0 0 0 -10.8065 -0.6261 2.6384 O 0 0 0 0 0 0 -10.0322 0.6335 0.9183 N 0 0 0 0 0 0 -11.2024 1.3799 0.4153 C 0 0 0 0 0 0 -10.7774 2.8423 0.1436 C 0 0 0 0 0 0 -10.3179 3.5876 1.4110 C 0 0 0 0 0 0 -11.2946 3.5286 2.5299 N 0 0 0 0 0 0 -12.0248 2.2504 2.7288 C 0 0 0 0 0 0 -12.3778 1.5165 1.4175 C 0 0 0 0 0 0 -11.3610 4.5199 3.4625 C 0 0 0 0 0 0 -10.6415 5.6430 3.3481 N 0 0 0 0 0 0 -11.7220 0.6806 -0.8830 C 0 0 0 0 0 0 -10.7149 0.4918 -2.0352 C 0 0 0 0 0 0 -9.5268 0.7793 -1.8765 O 0 0 0 0 0 0 -11.2099 0.0542 -3.2027 N 0 0 0 0 0 0 -10.5210 0.5318 -4.3471 O 0 0 0 0 0 0 -1.5596 -6.9058 4.1568 H 0 0 0 0 0 0 -2.7305 -7.4442 2.9437 H 0 0 0 0 0 0 -1.0076 -7.7296 2.6937 H 0 0 0 0 0 0 -3.6840 -5.1278 2.6740 H 0 0 0 0 0 0 -1.8258 -1.3034 0.3001 H 0 0 0 0 0 0 0.4272 -0.7899 -0.5476 H 0 0 0 0 0 0 2.2823 -2.4182 -0.2359 H 0 0 0 0 0 0 1.8512 -4.5716 0.9372 H 0 0 0 0 0 0 -3.5064 -1.7097 1.9739 H 0 0 0 0 0 0 -3.9126 -2.4515 0.4176 H 0 0 0 0 0 0 -5.3092 -0.6355 1.0055 H 0 0 0 0 0 0 -7.4214 0.5583 0.9513 H 0 0 0 0 0 0 -9.3892 -2.7975 2.8470 H 0 0 0 0 0 0 -7.2327 -4.0038 2.9099 H 0 0 0 0 0 0 -9.2361 0.6650 0.2898 H 0 0 0 0 0 0 -9.9642 2.8840 -0.5817 H 0 0 0 0 0 0 -11.5984 3.3920 -0.3202 H 0 0 0 0 0 0 -10.1203 4.6204 1.1294 H 0 0 0 0 0 0 -9.3728 3.1743 1.7654 H 0 0 0 0 0 0 -12.9591 2.4270 3.2591 H 0 0 0 0 0 0 -11.4198 1.6228 3.3814 H 0 0 0 0 0 0 -13.2030 2.0482 0.9407 H 0 0 0 0 0 0 -12.7921 0.5350 1.6534 H 0 0 0 0 0 0 -12.2158 5.1329 5.2496 H 0 0 0 0 0 0 -10.0240 5.7779 2.5583 H 0 0 0 0 0 0 -10.6703 6.3881 4.0298 H 0 0 0 0 0 0 -12.1015 -0.3100 -0.6270 H 0 0 0 0 0 0 -12.5737 1.2351 -1.2790 H 0 0 0 0 0 0 -12.1980 -0.0269 -3.3984 H 0 0 0 0 0 0 -10.7904 -0.0437 -5.0483 H 0 0 0 0 0 0 -12.1431 4.4140 4.5437 N 0 3 0 0 0 0 -12.6764 3.5686 4.7044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 66 2 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 59 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03817650 > 15.8213 > 0.000109294 > 1 $$$$ ZINC03817868 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.5916 5.0278 0.0550 C 0 0 0 0 0 0 1.4567 4.2662 -0.3333 O 0 0 0 0 0 0 1.5290 2.8947 -0.2480 C 0 0 0 0 0 0 0.3600 2.1773 -0.5669 C 0 0 0 0 0 0 0.3357 0.7711 -0.5119 C 0 0 0 0 0 0 1.4956 0.0596 -0.1402 C 0 0 0 0 0 0 2.6701 0.7693 0.1892 C 0 0 0 0 0 0 2.6884 2.1767 0.1347 C 0 0 0 0 0 0 1.4789 -1.4568 -0.1065 C 0 0 0 0 0 0 2.8588 -1.7682 -2.1468 C 0 0 0 0 0 0 2.8986 -2.3341 -3.5845 C 0 0 0 0 0 0 2.4449 -3.8161 -3.7174 C 0 0 0 0 0 0 1.1111 -3.9893 -2.9554 C 0 0 0 0 0 0 1.1745 -3.4603 -1.5100 C 0 0 0 0 0 0 3.4868 -4.8051 -3.1457 C 0 0 0 0 0 0 4.2638 -4.3955 -2.2848 O 0 0 0 0 0 0 3.4952 -6.0781 -3.5711 N 0 0 0 0 0 0 4.7724 -6.6902 -3.5581 O 0 0 0 0 0 0 2.1070 -4.1530 -5.5175 S 0 0 0 0 0 0 1.8316 -5.5905 -5.6655 O 0 0 0 0 0 0 1.0820 -3.1773 -5.9166 O 0 0 0 0 0 0 3.6213 -3.7582 -6.4045 C 0 0 0 0 0 0 3.7909 -2.4684 -6.9459 C 0 0 0 0 0 0 4.9891 -2.1357 -7.6094 C 0 0 0 0 0 0 6.0287 -3.0923 -7.7304 C 0 0 0 0 0 0 5.8431 -4.3780 -7.1829 C 0 0 0 0 0 0 4.6452 -4.7168 -6.5244 C 0 0 0 0 0 0 7.2315 -2.8548 -8.3550 O 0 0 0 0 0 0 7.4256 -1.6015 -8.9954 C 0 0 0 0 0 0 8.7513 -1.5908 -9.6312 C 0 0 0 0 0 0 9.8531 -1.5979 -10.1574 C 0 0 0 0 0 0 2.8617 4.8408 1.0952 H 0 0 0 0 0 0 3.4499 4.8199 -0.5852 H 0 0 0 0 0 0 2.3615 6.0892 -0.0387 H 0 0 0 0 0 0 -0.5300 2.7229 -0.8494 H 0 0 0 0 0 0 -0.5863 0.2597 -0.7501 H 0 0 0 0 0 0 3.5688 0.2491 0.4909 H 0 0 0 0 0 0 3.6039 2.6879 0.3944 H 0 0 0 0 0 0 2.2969 -1.8358 0.5100 H 0 0 0 0 0 0 0.5543 -1.7677 0.3841 H 0 0 0 0 0 0 3.0440 -0.6946 -2.2051 H 0 0 0 0 0 0 3.6696 -2.1666 -1.5363 H 0 0 0 0 0 0 3.9091 -2.2176 -3.9816 H 0 0 0 0 0 0 2.2688 -1.7048 -4.2149 H 0 0 0 0 0 0 0.8170 -5.0412 -2.9515 H 0 0 0 0 0 0 0.3103 -3.4758 -3.4902 H 0 0 0 0 0 0 1.8779 -4.0437 -0.9118 H 0 0 0 0 0 0 0.1955 -3.5934 -1.0457 H 0 0 0 0 0 0 2.9528 -6.3979 -4.3749 H 0 0 0 0 0 0 4.5986 -7.6145 -3.6704 H 0 0 0 0 0 0 2.9975 -1.7396 -6.8656 H 0 0 0 0 0 0 5.0877 -1.1427 -8.0217 H 0 0 0 0 0 0 6.6313 -5.1121 -7.2767 H 0 0 0 0 0 0 4.5177 -5.7099 -6.1217 H 0 0 0 0 0 0 6.6771 -1.4331 -9.7710 H 0 0 0 0 0 0 7.3887 -0.7810 -8.2777 H 0 0 0 0 0 0 10.8157 -1.6135 -10.6179 H 0 0 0 0 0 0 1.5527 -2.0230 -1.4777 N 0 3 0 0 0 0 0.8557 -1.5226 -2.0122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 58 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 3 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03817868 > 13.7235 > 5.84331e-05 > 1 $$$$ ZINC03818002 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.5035 8.2354 -11.2636 C 0 0 0 0 0 0 -3.9493 8.8476 -9.9960 C 0 0 0 0 0 0 -4.0882 8.1984 -8.7599 C 0 0 0 0 0 0 -3.5616 8.8093 -7.6032 C 0 0 0 0 0 0 -2.9135 10.0631 -7.7417 C 0 0 0 0 0 0 -2.3605 10.7463 -6.6304 C 0 0 0 0 0 0 -1.7238 11.9895 -6.8035 C 0 0 0 0 0 0 -1.6345 12.5596 -8.0848 C 0 0 0 0 0 0 -2.1839 11.8819 -9.1882 C 0 0 0 0 0 0 -2.8261 10.6380 -9.0410 C 0 0 0 0 0 0 -3.3352 10.0340 -10.1331 N 0 0 0 0 0 0 -3.6983 8.1232 -6.2511 C 0 0 0 0 0 0 -4.3541 6.8612 -6.3340 O 0 0 0 0 0 0 -4.5444 6.1392 -5.1779 C 0 0 0 0 0 0 -5.2246 4.9101 -5.3074 C 0 0 0 0 0 0 -5.4662 4.0963 -4.1831 C 0 0 0 0 0 0 -5.0290 4.5203 -2.9150 C 0 0 0 0 0 0 -4.3411 5.7390 -2.7659 C 0 0 0 0 0 0 -4.1025 6.5505 -3.8937 C 0 0 0 0 0 0 -5.2796 3.4656 -1.4902 S 0 0 0 0 0 0 -6.4022 2.5528 -1.7470 O 0 0 0 0 0 0 -5.2763 4.2725 -0.2630 O 0 0 0 0 0 0 -3.7940 2.4015 -1.4020 C 0 0 0 0 0 0 -3.6452 1.7197 -0.0140 C 0 0 1 0 0 0 -3.3825 2.5198 0.6829 H 0 0 0 0 0 0 -4.9747 1.1111 0.5132 C 0 0 0 0 0 0 -3.7905 -0.5604 1.8663 C 0 0 0 0 0 0 -2.4340 -0.0080 1.4099 C 0 0 0 0 0 0 -2.5025 0.6581 0.0166 C 0 0 2 0 0 0 -2.7103 -0.1083 -0.7321 H 0 0 0 0 0 0 -1.1332 1.2899 -0.2797 C 0 0 0 0 0 0 -0.7949 2.2757 0.3696 O 0 0 0 0 0 0 -0.3586 0.7096 -1.2100 N 0 0 0 0 0 0 1.0328 0.9007 -1.0130 O 0 0 0 0 0 0 -6.1080 0.0667 2.4373 C 0 0 0 0 0 0 -5.5344 8.5556 -11.4133 H 0 0 0 0 0 0 -3.9199 8.5438 -12.1318 H 0 0 0 0 0 0 -4.4818 7.1471 -11.2119 H 0 0 0 0 0 0 -4.5953 7.2458 -8.7026 H 0 0 0 0 0 0 -2.4135 10.3381 -5.6340 H 0 0 0 0 0 0 -1.3031 12.5101 -5.9533 H 0 0 0 0 0 0 -1.1473 13.5145 -8.2238 H 0 0 0 0 0 0 -2.1207 12.3132 -10.1752 H 0 0 0 0 0 0 -4.2588 8.7839 -5.5878 H 0 0 0 0 0 0 -2.6979 7.9854 -5.8379 H 0 0 0 0 0 0 -5.5659 4.5936 -6.2830 H 0 0 0 0 0 0 -5.9918 3.1583 -4.2893 H 0 0 0 0 0 0 -4.0062 6.0508 -1.7867 H 0 0 0 0 0 0 -3.5792 7.4832 -3.7455 H 0 0 0 0 0 0 -2.9439 3.0574 -1.6012 H 0 0 0 0 0 0 -3.8684 1.6948 -2.2277 H 0 0 0 0 0 0 -5.3615 0.3691 -0.1884 H 0 0 0 0 0 0 -5.7424 1.8777 0.6145 H 0 0 0 0 0 0 -4.1032 -1.3823 1.2187 H 0 0 0 0 0 0 -3.6914 -0.9738 2.8721 H 0 0 0 0 0 0 -1.6988 -0.8153 1.3983 H 0 0 0 0 0 0 -2.0693 0.7081 2.1505 H 0 0 0 0 0 0 -0.5304 -0.2030 -1.6083 H 0 0 0 0 0 0 1.4342 0.6695 -1.8383 H 0 0 0 0 0 0 -5.9745 -0.3089 3.4532 H 0 0 0 0 0 0 -6.8182 0.8943 2.4881 H 0 0 0 0 0 0 -6.5597 -0.7270 1.8396 H 0 0 0 0 0 0 -4.8159 0.5098 1.8598 N 0 3 2 0 0 0 -4.4775 1.2518 2.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03818002 > 24_R_23_26_29_25 > 29_S_31_24_28_30 > 63_S_26_27_35_64 > 4.29601 > 8.90993e-05 > 1 > 24_R_23_26_29_25 > 29_S_31_24_28_30 > 63_S_26_27_35_64 $$$$ ZINC03818071 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.1204 9.1677 -8.8373 C 0 0 0 0 0 0 0.7701 7.9418 -9.6555 C 0 0 0 0 0 0 1.1554 7.8612 -11.0067 C 0 0 0 0 0 0 0.8158 6.7286 -11.7677 C 0 0 0 0 0 0 0.0966 5.6650 -11.1895 C 0 0 0 0 0 0 -0.2712 5.7192 -9.8170 C 0 0 0 0 0 0 0.0594 6.8758 -9.0686 C 0 0 0 0 0 0 -1.0180 4.6013 -9.1615 C 0 0 0 0 0 0 -1.8594 3.9470 -9.7825 O 0 0 0 0 0 0 -0.7067 4.2767 -7.7368 C 0 0 0 0 0 0 0.6037 4.3915 -7.2173 C 0 0 0 0 0 0 0.8711 4.0568 -5.8753 C 0 0 0 0 0 0 -0.1598 3.5822 -5.0368 C 0 0 0 0 0 0 -1.4718 3.4709 -5.5525 C 0 0 0 0 0 0 -1.7383 3.8063 -6.8947 C 0 0 0 0 0 0 0.1412 3.2462 -3.6081 C 0 0 0 0 0 0 0.9941 3.8509 -2.9612 O 0 0 0 0 0 0 -0.5664 2.2431 -3.0708 N 0 0 0 0 0 0 -0.3275 1.6572 -1.7466 C 0 0 2 0 0 0 0.7561 1.6432 -1.6043 H 0 0 0 0 0 0 -0.8288 0.1979 -1.7700 C 0 0 0 0 0 0 -0.4046 -0.6677 -0.5714 C 0 0 0 0 0 0 -0.8193 -0.1275 0.8092 C 0 0 0 0 0 0 -0.2544 2.3425 0.7852 C 0 0 0 0 0 0 -0.9826 2.4654 -0.5819 C 0 0 1 0 0 0 -2.0044 2.0958 -0.4657 H 0 0 0 0 0 0 -1.1279 3.8789 -0.9084 N 0 0 0 0 0 0 -1.9869 4.7261 -0.3365 C 0 0 0 0 0 0 -2.7060 4.3846 0.6001 O 0 0 0 0 0 0 -2.0600 6.0884 -0.9593 C 0 0 0 0 0 0 -0.9696 6.6312 -1.6742 C 0 0 0 0 0 0 -1.1088 7.9124 -2.2337 C 0 0 0 0 0 0 -2.2295 8.6460 -2.1184 N 0 0 0 0 0 0 -3.2629 8.1351 -1.4244 C 0 0 0 0 0 0 -3.2256 6.8649 -0.8285 C 0 0 0 0 0 0 -0.2176 4.6062 -11.9967 O 0 0 0 0 0 0 2.0876 9.0339 -8.3523 H 0 0 0 0 0 0 1.1743 10.0548 -9.4694 H 0 0 0 0 0 0 0.3708 9.3518 -8.0672 H 0 0 0 0 0 0 1.7032 8.6689 -11.4708 H 0 0 0 0 0 0 1.1020 6.6785 -12.8087 H 0 0 0 0 0 0 -0.2363 6.9525 -8.0317 H 0 0 0 0 0 0 1.4142 4.7339 -7.8471 H 0 0 0 0 0 0 1.8772 4.1603 -5.4916 H 0 0 0 0 0 0 -2.2902 3.1398 -4.9300 H 0 0 0 0 0 0 -2.7442 3.7092 -7.2820 H 0 0 0 0 0 0 -1.2340 1.7997 -3.6855 H 0 0 0 0 0 0 -0.4594 -0.2925 -2.6736 H 0 0 0 0 0 0 -1.9170 0.1827 -1.8601 H 0 0 0 0 0 0 -0.8589 -1.6522 -0.7031 H 0 0 0 0 0 0 0.6716 -0.8467 -0.6047 H 0 0 0 0 0 0 -1.8726 0.1580 0.8465 H 0 0 0 0 0 0 -0.7065 -0.9360 1.5342 H 0 0 0 0 0 0 0.6731 2.9182 0.7679 H 0 0 0 0 0 0 -0.8717 2.7973 1.5619 H 0 0 0 0 0 0 -0.5718 4.2483 -1.6727 H 0 0 0 0 0 0 -0.0324 6.1095 -1.7995 H 0 0 0 0 0 0 -0.2968 8.3597 -2.7879 H 0 0 0 0 0 0 -4.1439 8.7547 -1.3444 H 0 0 0 0 0 0 -4.0808 6.4973 -0.2785 H 0 0 0 0 0 0 -0.9156 4.0626 -11.6498 H 0 0 0 0 0 0 0.0713 0.9705 1.2450 N 0 3 0 0 0 0 1.0141 0.7471 0.9571 H 0 0 0 0 0 0 0.0648 0.9985 2.2568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC03818071 > 19_R_18_25_21_20 > 25_R_27_19_24_26 > -4.4505 > 8.08506e-05 > 1 > 19_R_18_25_21_20 > 25_R_27_19_24_26 $$$$ ZINC03818181 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -0.2858 -5.3303 0.6498 C 0 0 0 0 0 0 -0.2348 -3.8397 0.3964 C 0 0 0 0 0 0 -1.4135 -3.0863 0.2932 C 0 0 0 0 0 0 -1.3216 -1.6989 0.0592 C 0 0 0 0 0 0 -0.0312 -1.1232 -0.0619 C 0 0 0 0 0 0 0.1504 0.2616 -0.2999 C 0 0 0 0 0 0 1.4453 0.8008 -0.4140 C 0 0 0 0 0 0 2.5672 -0.0366 -0.2915 C 0 0 0 0 0 0 2.3872 -1.4117 -0.0555 C 0 0 0 0 0 0 1.1023 -1.9749 0.0617 C 0 0 0 0 0 0 0.9904 -3.2994 0.2872 N 0 0 0 0 0 0 -2.5877 -0.8610 -0.0558 C 0 0 0 0 0 0 -3.7764 -1.6278 0.1088 O 0 0 0 0 0 0 -4.9912 -0.9867 0.0164 C 0 0 0 0 0 0 -5.1468 0.4087 -0.1896 C 0 0 0 0 0 0 -6.4346 0.9770 -0.2681 C 0 0 0 0 0 0 -7.5705 0.1542 -0.1517 C 0 0 0 0 0 0 -7.4308 -1.2294 0.0609 C 0 0 0 0 0 0 -6.1421 -1.7932 0.1410 C 0 0 0 0 0 0 -9.2044 0.8834 -0.1975 S 0 0 0 0 0 0 -9.1093 2.1636 -0.9124 O 0 0 0 0 0 0 -10.1578 -0.1454 -0.6344 O 0 0 0 0 0 0 -9.5680 1.2609 1.5559 C 0 0 0 0 0 0 -11.0252 1.7284 1.7498 C 0 0 1 0 0 0 -11.6547 0.9828 1.2610 H 0 0 0 0 0 0 -11.3851 1.7467 3.2610 C 0 0 0 0 0 0 -12.8437 2.0987 3.6363 C 0 0 0 0 0 0 -12.9908 2.2375 5.1674 C 0 0 0 0 0 0 -14.4194 2.6191 5.5967 C 0 0 0 0 0 0 -15.4536 1.6802 4.9819 C 0 0 0 0 0 0 -16.3583 1.1893 5.6506 O 0 0 0 0 0 0 -15.3141 1.4017 3.4880 C 0 0 0 0 0 0 -13.8609 1.0597 3.1095 C 0 0 0 0 0 0 -11.2954 3.0187 1.1001 N 0 0 0 0 0 0 -10.7069 4.2157 1.2623 C 0 0 0 0 0 0 -11.2773 5.2772 1.0051 O 0 0 0 0 0 0 -12.6352 3.1399 0.6718 O 0 0 0 0 0 0 -0.3402 -5.5256 1.7205 H 0 0 0 0 0 0 -1.1581 -5.7745 0.1708 H 0 0 0 0 0 0 0.6034 -5.8237 0.2557 H 0 0 0 0 0 0 -2.3761 -3.5683 0.3918 H 0 0 0 0 0 0 -0.6894 0.9306 -0.4001 H 0 0 0 0 0 0 1.5803 1.8587 -0.5967 H 0 0 0 0 0 0 3.5639 0.3722 -0.3787 H 0 0 0 0 0 0 3.2427 -2.0620 0.0390 H 0 0 0 0 0 0 -2.5492 -0.0822 0.7074 H 0 0 0 0 0 0 -2.5945 -0.3840 -1.0373 H 0 0 0 0 0 0 -4.2976 1.0669 -0.2923 H 0 0 0 0 0 0 -6.5579 2.0388 -0.4278 H 0 0 0 0 0 0 -8.3105 -1.8507 0.1514 H 0 0 0 0 0 0 -6.0322 -2.8570 0.2959 H 0 0 0 0 0 0 -9.3996 0.3313 2.0959 H 0 0 0 0 0 0 -8.8346 1.9842 1.9036 H 0 0 0 0 0 0 -11.1519 0.7713 3.6900 H 0 0 0 0 0 0 -10.7203 2.4511 3.7626 H 0 0 0 0 0 0 -13.0880 3.0703 3.2050 H 0 0 0 0 0 0 -12.7102 1.3019 5.6542 H 0 0 0 0 0 0 -12.2993 2.9933 5.5415 H 0 0 0 0 0 0 -14.6515 3.6350 5.2777 H 0 0 0 0 0 0 -14.5129 2.5946 6.6826 H 0 0 0 0 0 0 -15.6445 2.2871 2.9451 H 0 0 0 0 0 0 -15.9835 0.5877 3.2092 H 0 0 0 0 0 0 -13.8040 0.9880 2.0235 H 0 0 0 0 0 0 -13.6143 0.0684 3.4929 H 0 0 0 0 0 0 -9.6676 4.1224 1.6126 H 0 0 0 0 0 0 -12.7127 4.0871 0.5869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03818181 > 24_R_34_23_26_25 > -16.3478 > 0.00011437 > 1 > 24_R_34_23_26_25 $$$$ ZINC03818495 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.4833 -0.1084 -3.1580 C 0 0 0 0 0 0 -0.2981 0.2663 -2.2534 C 0 0 0 0 0 0 0.3310 0.9566 0.0270 C 0 0 0 0 0 0 -0.1155 1.6738 1.3214 C 0 0 0 0 0 0 -0.6550 3.1178 1.1108 C 0 0 0 0 0 0 -1.6783 3.0949 -0.0477 C 0 0 0 0 0 0 -1.1345 2.4104 -1.3160 C 0 0 0 0 0 0 0.4699 4.1249 0.7795 C 0 0 0 0 0 0 1.5230 3.6901 0.3170 O 0 0 0 0 0 0 0.2599 5.4360 0.9775 N 0 0 0 0 0 0 1.4251 6.1705 1.3082 O 0 0 0 0 0 0 -1.5690 3.6226 2.6514 S 0 0 0 0 0 0 -1.9691 5.0298 2.4967 O 0 0 0 0 0 0 -2.6020 2.5960 2.8535 O 0 0 0 0 0 0 -0.3923 3.4982 4.0057 C 0 0 0 0 0 0 -0.2962 2.2957 4.7324 C 0 0 0 0 0 0 0.6538 2.1776 5.7664 C 0 0 0 0 0 0 1.5188 3.2502 6.0837 C 0 0 0 0 0 0 1.4048 4.4508 5.3457 C 0 0 0 0 0 0 0.4548 4.5795 4.3133 C 0 0 0 0 0 0 2.5160 3.1209 7.1628 C 0 0 0 0 0 0 3.8269 3.6199 7.0028 C 0 0 0 0 0 0 4.7797 3.4951 8.0328 C 0 0 0 0 0 0 4.4522 2.8685 9.2545 C 0 0 0 0 0 0 3.1409 2.3710 9.4142 C 0 0 0 0 0 0 2.1872 2.4950 8.3849 C 0 0 0 0 0 0 5.4514 2.7378 10.3333 C 0 0 0 0 0 0 5.5192 1.5807 11.1348 C 0 0 0 0 0 0 6.4896 1.5012 12.1480 C 0 0 0 0 0 0 7.3704 2.4853 12.4005 N 0 0 0 0 0 0 7.3101 3.5941 11.6418 C 0 0 0 0 0 0 6.3783 3.7641 10.6040 C 0 0 0 0 0 0 -2.2402 -0.6822 -2.6214 H 0 0 0 0 0 0 -1.9671 0.7624 -3.6007 H 0 0 0 0 0 0 -1.1429 -0.7292 -3.9888 H 0 0 0 0 0 0 0.4430 0.8406 -2.8136 H 0 0 0 0 0 0 0.1977 -0.6614 -1.9606 H 0 0 0 0 0 0 0.5509 -0.0849 0.2687 H 0 0 0 0 0 0 1.2656 1.3676 -0.3567 H 0 0 0 0 0 0 -0.8833 1.0652 1.8009 H 0 0 0 0 0 0 0.7199 1.6877 2.0244 H 0 0 0 0 0 0 -1.9975 4.1120 -0.2857 H 0 0 0 0 0 0 -2.5875 2.5839 0.2734 H 0 0 0 0 0 0 -0.2980 2.9754 -1.7334 H 0 0 0 0 0 0 -1.9183 2.4236 -2.0738 H 0 0 0 0 0 0 -0.5454 5.7941 1.4928 H 0 0 0 0 0 0 1.1763 7.0782 1.2015 H 0 0 0 0 0 0 -0.9562 1.4712 4.5057 H 0 0 0 0 0 0 0.7225 1.2513 6.3194 H 0 0 0 0 0 0 2.0452 5.2896 5.5806 H 0 0 0 0 0 0 0.3764 5.5079 3.7683 H 0 0 0 0 0 0 4.1167 4.0969 6.0779 H 0 0 0 0 0 0 5.7784 3.8767 7.8772 H 0 0 0 0 0 0 2.8562 1.8994 10.3436 H 0 0 0 0 0 0 1.1893 2.1150 8.5485 H 0 0 0 0 0 0 4.8475 0.7511 10.9757 H 0 0 0 0 0 0 6.5612 0.6213 12.7702 H 0 0 0 0 0 0 8.0256 4.3707 11.8687 H 0 0 0 0 0 0 6.3748 4.6832 10.0381 H 0 0 0 0 0 0 -0.7119 1.0110 -1.0331 N 0 3 0 0 0 0 -1.5180 0.5275 -0.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 60 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03818495 > -8.5806 > 6.70499e-05 > 1 $$$$ ZINC03818515 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -0.8319 -3.8398 7.3221 C 0 0 0 0 0 0 -1.5753 -3.1975 6.1434 C 0 0 0 0 0 0 -2.7423 -4.0749 5.6647 C 0 0 0 0 0 0 -2.0569 -1.8764 6.5285 N 0 0 0 0 0 0 -2.2168 -0.8351 5.6998 C 0 0 0 0 0 0 -1.9983 -0.8907 4.4889 O 0 0 0 0 0 0 -2.6846 0.4274 6.3681 C 0 0 0 0 0 0 -3.8157 0.3864 7.2159 C 0 0 0 0 0 0 -4.2931 1.5586 7.8324 C 0 0 0 0 0 0 -3.6411 2.7842 7.6071 C 0 0 0 0 0 0 -2.5159 2.8376 6.7637 C 0 0 0 0 0 0 -2.0355 1.6666 6.1344 C 0 0 0 0 0 0 -0.9182 1.7078 5.3354 O 0 0 0 0 0 0 -0.9273 2.6291 4.2491 C 0 0 0 0 0 0 0.4007 2.4129 3.5093 C 0 0 0 0 0 0 0.4787 3.2050 2.1915 C 0 0 0 0 0 0 -0.7104 2.9836 1.3450 N 0 0 0 0 0 0 -2.0032 3.2043 2.0142 C 0 0 0 0 0 0 -2.1069 2.3602 3.2933 C 0 0 0 0 0 0 -0.6345 1.9365 -0.0363 S 0 0 0 0 0 0 0.7280 2.0319 -0.5776 O 0 0 0 0 0 0 -1.8025 2.2604 -0.8655 O 0 0 0 0 0 0 -0.8761 0.2726 0.6867 C 0 0 0 0 0 0 -0.3001 -0.8635 -0.1818 C 0 0 1 0 0 0 0.6512 -0.5199 -0.5922 H 0 0 0 0 0 0 0.0203 -2.0958 0.6679 C 0 0 0 0 0 0 -0.8840 -2.5632 1.6499 C 0 0 0 0 0 0 -0.5846 -3.7163 2.3998 C 0 0 0 0 0 0 0.6219 -4.4074 2.1820 C 0 0 0 0 0 0 1.5286 -3.9462 1.2091 C 0 0 0 0 0 0 1.2276 -2.7962 0.4536 C 0 0 0 0 0 0 -1.1804 -1.1708 -1.3182 N 0 0 0 0 0 0 -1.7684 -2.3131 -1.7169 C 0 0 0 0 0 0 -2.2122 -2.4674 -2.8566 O 0 0 0 0 0 0 -1.0530 -0.2382 -2.3681 O 0 0 0 0 0 0 -1.4869 -3.9873 8.1814 H 0 0 0 0 0 0 -0.4292 -4.8144 7.0437 H 0 0 0 0 0 0 0.0086 -3.2223 7.6419 H 0 0 0 0 0 0 -0.8619 -3.0855 5.3238 H 0 0 0 0 0 0 -3.2439 -3.6280 4.8052 H 0 0 0 0 0 0 -2.3912 -5.0609 5.3586 H 0 0 0 0 0 0 -3.4872 -4.2165 6.4484 H 0 0 0 0 0 0 -2.2343 -1.7017 7.5048 H 0 0 0 0 0 0 -4.3349 -0.5466 7.3830 H 0 0 0 0 0 0 -5.1608 1.5185 8.4757 H 0 0 0 0 0 0 -4.0016 3.6844 8.0837 H 0 0 0 0 0 0 -2.0150 3.7826 6.6161 H 0 0 0 0 0 0 -0.9661 3.6567 4.6116 H 0 0 0 0 0 0 0.5413 1.3508 3.3158 H 0 0 0 0 0 0 1.2289 2.7012 4.1572 H 0 0 0 0 0 0 1.3867 2.9481 1.6448 H 0 0 0 0 0 0 0.5489 4.2711 2.4089 H 0 0 0 0 0 0 -2.0968 4.2636 2.2548 H 0 0 0 0 0 0 -2.8235 2.9704 1.3343 H 0 0 0 0 0 0 -2.1381 1.3028 3.0356 H 0 0 0 0 0 0 -3.0543 2.5763 3.7876 H 0 0 0 0 0 0 -0.3484 0.2794 1.6330 H 0 0 0 0 0 0 -1.9343 0.1426 0.8934 H 0 0 0 0 0 0 -1.8146 -2.0462 1.8367 H 0 0 0 0 0 0 -1.2845 -4.0691 3.1423 H 0 0 0 0 0 0 0.8511 -5.2917 2.7589 H 0 0 0 0 0 0 2.4543 -4.4771 1.0389 H 0 0 0 0 0 0 1.9283 -2.4570 -0.2965 H 0 0 0 0 0 0 -1.8429 -3.0545 -0.9073 H 0 0 0 0 0 0 -1.4558 -0.7128 -3.0897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC03818515 > 24_R_32_23_26_25 > -27.6164 > 7.39804e-05 > 1 > 24_R_32_23_26_25 $$$$ ZINC03818549 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -5.9665 7.4582 -0.2228 C 0 0 0 0 0 0 -6.0415 5.9595 -0.0298 C 0 0 0 0 0 0 -4.8793 5.1732 0.0027 C 0 0 0 0 0 0 -5.0013 3.7814 0.1948 C 0 0 0 0 0 0 -6.3007 3.2355 0.3534 C 0 0 0 0 0 0 -6.5105 1.8494 0.5600 C 0 0 0 0 0 0 -7.8142 1.3414 0.7127 C 0 0 0 0 0 0 -8.9167 2.2113 0.6607 C 0 0 0 0 0 0 -8.7086 3.5873 0.4570 C 0 0 0 0 0 0 -7.4152 4.1199 0.3034 C 0 0 0 0 0 0 -7.2736 5.4463 0.1130 N 0 0 0 0 0 0 -3.7564 2.9066 0.2293 C 0 0 0 0 0 0 -2.5581 3.6389 -0.0126 O 0 0 0 0 0 0 -1.3581 2.9658 -0.0043 C 0 0 0 0 0 0 -1.2237 1.5644 0.1530 C 0 0 0 0 0 0 0.0506 0.9638 0.1348 C 0 0 0 0 0 0 1.2083 1.7507 -0.0428 C 0 0 0 0 0 0 1.0777 3.1485 -0.1827 C 0 0 0 0 0 0 -0.1967 3.7450 -0.1677 C 0 0 0 0 0 0 2.5803 1.0967 -0.1009 C 0 0 1 0 0 0 2.4943 0.0599 0.2330 H 0 0 0 0 0 0 3.2048 1.1473 -1.5266 C 0 0 1 0 0 0 3.1656 2.1847 -1.8625 H 0 0 0 0 0 0 4.7235 0.7488 -1.5020 C 0 0 0 0 0 0 5.4961 1.5637 -3.7533 C 0 0 0 0 0 0 5.9232 1.0902 -5.1648 C 0 0 0 0 0 0 6.9697 -0.9212 -4.1665 C 0 0 0 0 0 0 6.5329 -0.4445 -2.7584 C 0 0 0 0 0 0 2.3908 0.3384 -2.5648 C 0 0 0 0 0 0 2.9275 -0.6287 -3.1179 O 0 0 0 0 0 0 1.2346 0.8533 -3.0044 N 0 0 0 0 0 0 1.1676 0.9104 -4.4194 O 0 0 0 0 0 0 3.4729 1.7526 0.7743 O 0 0 0 0 0 0 -5.9486 7.9589 0.7452 H 0 0 0 0 0 0 -5.0701 7.7384 -0.7752 H 0 0 0 0 0 0 -6.8325 7.8203 -0.7782 H 0 0 0 0 0 0 -3.9105 5.6371 -0.1123 H 0 0 0 0 0 0 -5.6882 1.1545 0.6100 H 0 0 0 0 0 0 -7.9742 0.2833 0.8732 H 0 0 0 0 0 0 -9.9205 1.8276 0.7791 H 0 0 0 0 0 0 -9.5503 4.2618 0.4189 H 0 0 0 0 0 0 -3.8671 2.1332 -0.5322 H 0 0 0 0 0 0 -3.7016 2.4246 1.2068 H 0 0 0 0 0 0 -2.0852 0.9277 0.2931 H 0 0 0 0 0 0 0.1229 -0.1079 0.2594 H 0 0 0 0 0 0 1.9511 3.7759 -0.2926 H 0 0 0 0 0 0 -0.2924 4.8174 -0.2710 H 0 0 0 0 0 0 5.3149 1.5385 -1.0343 H 0 0 0 0 0 0 4.8194 -0.1193 -0.8465 H 0 0 0 0 0 0 4.5651 2.1283 -3.8355 H 0 0 0 0 0 0 6.2362 2.2517 -3.3385 H 0 0 0 0 0 0 6.1282 1.9496 -5.8071 H 0 0 0 0 0 0 5.1014 0.5462 -5.6371 H 0 0 0 0 0 0 7.9107 -1.4726 -4.1049 H 0 0 0 0 0 0 6.2322 -1.6217 -4.5658 H 0 0 0 0 0 0 7.3393 0.1088 -2.2717 H 0 0 0 0 0 0 6.3366 -1.3177 -2.1315 H 0 0 0 0 0 0 0.8156 1.6932 -2.6142 H 0 0 0 0 0 0 0.2447 1.0387 -4.6077 H 0 0 0 0 0 0 3.0522 1.8366 1.6251 H 0 0 0 0 0 0 5.3153 0.4075 -2.8327 N 0 3 0 0 0 0 4.5720 -0.1806 -3.2258 H 0 0 0 0 0 0 7.1212 0.2122 -5.1157 N 0 3 0 0 0 0 7.9387 0.7590 -4.8699 H 0 0 0 0 0 0 7.2916 -0.1605 -6.0450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 61 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 63 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 M CHG 2 61 1 63 1 M END > ZINC03818549 > 20_R_33_17_22_21 > 22_R_29_20_24_23 > 86.3568 > 9.49307e-05 > 1 > 20_R_33_17_22_21 > 22_R_29_20_24_23 $$$$ ZINC03818583 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.1745 -4.4904 -0.5126 C 0 0 0 0 0 0 0.0438 -3.0383 -0.1088 C 0 0 0 0 0 0 -1.2153 -2.4277 -0.0087 C 0 0 0 0 0 0 -1.2911 -1.0734 0.3759 C 0 0 0 0 0 0 -0.0819 -0.3843 0.6486 C 0 0 0 0 0 0 -0.0686 0.9767 1.0422 C 0 0 0 0 0 0 1.1498 1.6303 1.3055 C 0 0 0 0 0 0 2.3623 0.9313 1.1781 C 0 0 0 0 0 0 2.3494 -0.4199 0.7877 C 0 0 0 0 0 0 1.1442 -1.0958 0.5190 C 0 0 0 0 0 0 1.1921 -2.3908 0.1489 N 0 0 0 0 0 0 -2.6466 -0.3898 0.4899 C 0 0 0 0 0 0 -3.7314 -1.2520 0.1627 O 0 0 0 0 0 0 -5.0132 -0.7535 0.2262 C 0 0 0 0 0 0 -5.3412 0.5764 0.5890 C 0 0 0 0 0 0 -6.6865 0.9964 0.6240 C 0 0 0 0 0 0 -7.7275 0.0995 0.2887 C 0 0 0 0 0 0 -7.3995 -1.2290 -0.0540 C 0 0 0 0 0 0 -6.0553 -1.6461 -0.0896 C 0 0 0 0 0 0 -9.1666 0.5216 0.3291 C 0 0 0 0 0 0 -10.0634 -0.2783 0.5805 O 0 0 0 0 0 0 -9.4066 1.7969 -0.0183 N 0 0 0 0 0 0 -10.7120 2.4688 -0.1538 C 0 0 0 0 0 0 -10.3986 3.9677 -0.4276 C 0 0 0 0 0 0 -11.6538 4.8650 -0.4189 C 0 0 2 0 0 0 -12.3418 4.5237 -1.1949 H 0 0 0 0 0 0 -12.7010 3.3744 1.2702 C 0 0 1 0 0 0 -13.4513 3.0250 0.5596 H 0 0 0 0 0 0 -11.4710 2.4335 1.2064 C 0 0 0 0 0 0 -13.3529 3.3506 2.6612 C 0 0 0 0 0 0 -11.3035 6.3279 -0.7303 C 0 0 0 0 0 0 -11.5718 1.7796 -1.2732 C 0 0 0 0 0 0 -11.0419 1.9100 -2.7042 C 0 0 0 0 0 0 -11.1094 3.0104 -3.2504 O 0 0 0 0 0 0 -10.5912 0.7988 -3.3058 N 0 0 0 0 0 0 -10.6995 0.8080 -4.7197 O 0 0 0 0 0 0 0.1192 -5.1297 0.3683 H 0 0 0 0 0 0 -0.6220 -4.7759 -1.1993 H 0 0 0 0 0 0 1.1288 -4.6723 -1.0084 H 0 0 0 0 0 0 -2.1107 -2.9942 -0.2232 H 0 0 0 0 0 0 -0.9811 1.5404 1.1498 H 0 0 0 0 0 0 1.1582 2.6695 1.6062 H 0 0 0 0 0 0 3.3015 1.4274 1.3791 H 0 0 0 0 0 0 3.2757 -0.9642 0.6880 H 0 0 0 0 0 0 -2.7626 -0.0311 1.5138 H 0 0 0 0 0 0 -2.6513 0.4704 -0.1813 H 0 0 0 0 0 0 -4.5776 1.2925 0.8516 H 0 0 0 0 0 0 -6.9031 2.0102 0.9252 H 0 0 0 0 0 0 -8.1807 -1.9383 -0.2899 H 0 0 0 0 0 0 -5.8175 -2.6660 -0.3570 H 0 0 0 0 0 0 -8.5802 2.3106 -0.2903 H 0 0 0 0 0 0 -9.7025 4.3362 0.3291 H 0 0 0 0 0 0 -9.8624 4.0910 -1.3700 H 0 0 0 0 0 0 -11.7991 1.4155 1.4269 H 0 0 0 0 0 0 -10.7815 2.6931 2.0124 H 0 0 0 0 0 0 -12.6712 3.6946 3.4407 H 0 0 0 0 0 0 -14.2488 3.9723 2.7012 H 0 0 0 0 0 0 -13.6596 2.3374 2.9284 H 0 0 0 0 0 0 -10.6099 6.7512 -0.0021 H 0 0 0 0 0 0 -10.8306 6.4092 -1.7112 H 0 0 0 0 0 0 -12.1917 6.9611 -0.7568 H 0 0 0 0 0 0 -11.7308 0.7244 -1.0483 H 0 0 0 0 0 0 -12.5763 2.1964 -1.3055 H 0 0 0 0 0 0 -10.7252 -0.1368 -2.9443 H 0 0 0 0 0 0 -10.1652 0.0827 -5.0098 H 0 0 0 0 0 0 -12.3378 4.7618 0.8917 N 0 3 0 0 0 0 -13.1810 5.3197 0.8579 H 0 0 0 0 0 0 -11.7342 5.1475 1.6043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 66 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 27 66 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 1 66 1 M END > ZINC03818583 > 25_S_66_24_31_26 > 27_R_66_29_30_28 > 39.9666 > 9.26507e-05 > 1 > 25_S_66_24_31_26 > 27_R_66_29_30_28 $$$$ ZINC03818622 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.4785 2.0321 -0.4975 C 0 0 0 0 0 0 -0.1562 1.3188 -0.3198 C 0 0 0 0 0 0 1.0447 2.0381 -0.2259 C 0 0 0 0 0 0 2.2538 1.3329 -0.0566 C 0 0 0 0 0 0 2.2014 -0.0826 0.0129 C 0 0 0 0 0 0 3.3691 -0.8673 0.1814 C 0 0 0 0 0 0 3.2811 -2.2705 0.2470 C 0 0 0 0 0 0 2.0288 -2.9001 0.1451 C 0 0 0 0 0 0 0.8695 -2.1214 -0.0222 C 0 0 0 0 0 0 0.9313 -0.7168 -0.0909 C 0 0 0 0 0 0 -0.2120 -0.0215 -0.2521 N 0 0 0 0 0 0 3.5692 2.0924 0.0468 C 0 0 0 0 0 0 3.4027 3.5037 -0.0431 O 0 0 0 0 0 0 4.5181 4.3068 0.0362 C 0 0 0 0 0 0 5.8415 3.8291 0.2038 C 0 0 0 0 0 0 6.9231 4.7303 0.2743 C 0 0 0 0 0 0 6.7028 6.1228 0.1769 C 0 0 0 0 0 0 5.3829 6.5988 0.0136 C 0 0 0 0 0 0 4.3054 5.6955 -0.0568 C 0 0 0 0 0 0 7.8394 7.0766 0.2554 C 0 0 0 0 0 0 7.7127 8.3356 0.3253 N 0 0 0 0 0 0 8.9843 8.9524 0.3322 O 0 0 0 0 0 0 9.9259 8.0113 -0.1580 C 0 0 2 0 0 0 9.9442 8.0961 -1.2480 H 0 0 0 0 0 0 9.2815 6.6877 0.2239 C 0 0 0 0 0 0 11.3199 8.3379 0.4378 C 0 0 1 0 0 0 11.7121 9.7838 0.0136 C 0 0 0 0 0 0 11.7068 10.6142 1.2993 C 0 0 0 0 0 0 11.2510 8.4138 1.9931 C 0 0 0 0 0 0 12.3577 7.2815 -0.0731 C 0 0 0 0 0 0 13.8016 7.4163 0.4432 C 0 0 0 0 0 0 14.0607 8.2316 1.3327 O 0 0 0 0 0 0 14.7146 6.5799 -0.0702 N 0 0 0 0 0 0 15.7765 6.2628 0.8147 O 0 0 0 0 0 0 -1.8998 2.2860 0.4749 H 0 0 0 0 0 0 -1.3508 2.9498 -1.0711 H 0 0 0 0 0 0 -2.1935 1.4006 -1.0262 H 0 0 0 0 0 0 1.0353 3.1175 -0.2827 H 0 0 0 0 0 0 4.3443 -0.4152 0.2627 H 0 0 0 0 0 0 4.1737 -2.8682 0.3756 H 0 0 0 0 0 0 1.9545 -3.9774 0.1948 H 0 0 0 0 0 0 -0.0959 -2.5967 -0.1013 H 0 0 0 0 0 0 4.0334 1.8411 1.0017 H 0 0 0 0 0 0 4.2235 1.7513 -0.7570 H 0 0 0 0 0 0 6.0537 2.7737 0.2824 H 0 0 0 0 0 0 7.9172 4.3315 0.4080 H 0 0 0 0 0 0 5.1827 7.6588 -0.0614 H 0 0 0 0 0 0 3.2998 6.0710 -0.1837 H 0 0 0 0 0 0 9.5752 6.3304 1.2102 H 0 0 0 0 0 0 9.4714 5.9102 -0.5164 H 0 0 0 0 0 0 12.7043 9.8184 -0.4384 H 0 0 0 0 0 0 11.0348 10.2142 -0.7272 H 0 0 0 0 0 0 12.4445 11.4181 1.2842 H 0 0 0 0 0 0 10.7216 11.0594 1.4547 H 0 0 0 0 0 0 10.2262 8.5090 2.3563 H 0 0 0 0 0 0 11.6751 7.5384 2.4873 H 0 0 0 0 0 0 12.0225 6.2786 0.1938 H 0 0 0 0 0 0 12.3898 7.3081 -1.1636 H 0 0 0 0 0 0 14.5003 5.7874 -0.6616 H 0 0 0 0 0 0 16.4424 5.8708 0.2668 H 0 0 0 0 0 0 11.9712 9.6415 2.3672 N 0 3 0 0 0 0 11.7330 9.9813 3.2876 H 0 0 0 0 0 0 12.9611 9.3984 2.3204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 29 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 61 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03818622 > 23_R_22_26_25_24 > 26_R_23_29_30_27 > 25.5363 > 7.32896e-05 > 1 > 23_R_22_26_25_24 > 26_R_23_29_30_27 $$$$ ZINC03819383 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -6.3281 3.0842 1.1076 C 0 0 0 0 0 0 -6.7845 4.2794 0.2812 C 0 0 0 0 0 0 -8.1718 4.4995 0.1513 C 0 0 0 0 0 0 -8.6629 5.5673 -0.6261 C 0 0 0 0 0 0 -7.7507 6.4134 -1.2814 C 0 0 0 0 0 0 -6.3611 6.2081 -1.1718 C 0 0 0 0 0 0 -5.8638 5.1523 -0.3613 C 0 0 0 0 0 0 -4.3634 4.9752 -0.1389 C 0 0 0 0 0 0 -3.8910 5.6125 1.1871 C 0 0 1 0 0 0 -4.6634 5.3688 1.9173 H 0 0 0 0 0 0 -2.6211 5.0001 1.8028 C 0 0 0 0 0 0 -2.6473 4.8108 3.0149 O 0 0 0 0 0 0 -1.5639 4.5990 1.0574 N 0 0 0 0 0 0 -0.8821 3.3429 1.3912 C 0 0 0 0 0 0 -0.6689 2.4784 0.1537 C 0 0 0 0 0 0 -0.4437 1.0947 0.3070 C 0 0 0 0 0 0 -0.2507 0.2777 -0.8228 C 0 0 0 0 0 0 -0.2785 0.8403 -2.1124 C 0 0 0 0 0 0 -0.4948 2.2216 -2.2741 C 0 0 0 0 0 0 -0.6870 3.0466 -1.1469 C 0 0 0 0 0 0 -0.9041 4.5406 -1.3453 C 0 0 0 0 0 0 -0.8459 5.3138 -0.0162 C 0 0 1 0 0 0 0.2071 5.2821 0.2729 H 0 0 0 0 0 0 -1.1622 6.7784 -0.0993 C 0 0 0 0 0 0 -0.6130 7.6699 0.7302 N 0 0 0 0 0 0 0.1452 7.4880 1.3803 H 0 0 0 0 0 0 -1.1473 8.9135 0.4405 C 0 0 0 0 0 0 -2.0093 8.7268 -0.6175 C 0 0 0 0 0 0 -2.0859 7.3497 -0.8682 N 0 0 0 0 0 0 -2.7050 9.7323 -1.4511 C 0 0 0 0 0 0 -2.9806 11.0166 -0.9368 C 0 0 0 0 0 0 -3.6534 11.9717 -1.7256 C 0 0 0 0 0 0 -4.0492 11.6483 -3.0379 C 0 0 0 0 0 0 -3.7658 10.3726 -3.5626 C 0 0 0 0 0 0 -3.0925 9.4207 -2.7713 C 0 0 0 0 0 0 -5.4502 7.1332 -1.9594 C 0 0 0 0 0 0 -10.1339 5.8388 -0.7369 C 0 0 0 0 0 0 -10.5713 6.9796 -0.8166 O 0 0 0 0 0 0 -10.9264 4.7778 -0.8072 N 0 0 0 0 0 0 -5.7354 3.3847 1.9699 H 0 0 0 0 0 0 -7.1803 2.5194 1.4881 H 0 0 0 0 0 0 -5.7409 2.3960 0.4987 H 0 0 0 0 0 0 -8.8688 3.8511 0.6635 H 0 0 0 0 0 0 -8.1399 7.2240 -1.8838 H 0 0 0 0 0 0 -3.8060 5.3681 -0.9834 H 0 0 0 0 0 0 -4.1329 3.9090 -0.1480 H 0 0 0 0 0 0 -1.4470 2.7550 2.1188 H 0 0 0 0 0 0 0.0833 3.5527 1.8545 H 0 0 0 0 0 0 -0.4176 0.6487 1.2915 H 0 0 0 0 0 0 -0.0785 -0.7825 -0.7012 H 0 0 0 0 0 0 -0.1275 0.2111 -2.9783 H 0 0 0 0 0 0 -0.5058 2.6425 -3.2697 H 0 0 0 0 0 0 -0.1508 4.9296 -2.0321 H 0 0 0 0 0 0 -1.8647 4.6785 -1.8387 H 0 0 0 0 0 0 -0.7958 9.8180 0.9264 H 0 0 0 0 0 0 -2.6761 11.2750 0.0658 H 0 0 0 0 0 0 -3.8617 12.9552 -1.3276 H 0 0 0 0 0 0 -4.5614 12.3824 -3.6462 H 0 0 0 0 0 0 -4.0577 10.1275 -4.5744 H 0 0 0 0 0 0 -2.8651 8.4471 -3.1796 H 0 0 0 0 0 0 -3.6373 7.4231 2.0974 H 0 0 0 0 0 0 -3.1952 7.3952 0.4951 H 0 0 0 0 0 0 -4.7871 6.5668 -2.6142 H 0 0 0 0 0 0 -6.0256 7.8044 -2.5989 H 0 0 0 0 0 0 -4.8538 7.7520 -1.2956 H 0 0 0 0 0 0 -10.5347 3.8517 -0.8151 H 0 0 0 0 0 0 -11.9156 4.9372 -0.9151 H 0 0 0 0 0 0 -3.8936 7.0809 1.1847 N 0 3 0 0 0 0 -4.8067 7.4092 0.9114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 68 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 61 68 1 0 0 0 62 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03819383 > 9_S_68_11_8_10 > 22_S_13_24_21_23 > -50.5371 > 7.60973e-05 > 1 > 9_S_68_11_8_10 > 22_S_13_24_21_23 $$$$ ZINC03819383 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -5.9839 2.3593 1.4521 C 0 0 0 0 0 0 -6.9915 3.2208 0.7045 C 0 0 0 0 0 0 -8.3622 2.9773 0.9325 C 0 0 0 0 0 0 -9.3477 3.7208 0.2541 C 0 0 0 0 0 0 -8.9531 4.6982 -0.6764 C 0 0 0 0 0 0 -7.5911 4.9515 -0.9297 C 0 0 0 0 0 0 -6.5967 4.2367 -0.2078 C 0 0 0 0 0 0 -5.1263 4.6173 -0.3485 C 0 0 0 0 0 0 -4.6540 5.5428 0.8009 C 0 0 1 0 0 0 -4.5929 4.9913 1.7376 H 0 0 0 0 0 0 -3.2941 6.1980 0.4681 C 0 0 0 0 0 0 -3.3440 7.3700 0.0970 O 0 0 0 0 0 0 -2.1264 5.5001 0.5452 N 0 0 0 0 0 0 -2.0527 4.0768 0.9198 C 0 0 0 0 0 0 -1.7030 3.2230 -0.2835 C 0 0 0 0 0 0 -2.0931 1.8684 -0.3271 C 0 0 0 0 0 0 -1.7666 1.0777 -1.4446 C 0 0 0 0 0 0 -1.0445 1.6349 -2.5161 C 0 0 0 0 0 0 -0.6423 2.9830 -2.4717 C 0 0 0 0 0 0 -0.9655 3.7817 -1.3557 C 0 0 0 0 0 0 -0.5230 5.2383 -1.3208 C 0 0 0 0 0 0 -0.7914 5.9299 0.0387 C 0 0 1 0 0 0 -0.0392 5.5562 0.7369 H 0 0 0 0 0 0 -0.5350 7.4235 -0.0025 C 0 0 0 0 0 0 0.0082 8.1614 0.9828 N 0 0 0 0 0 0 0.3349 7.7986 1.8744 H 0 0 0 0 0 0 0.1147 9.4769 0.5978 C 0 0 0 0 0 0 -0.3885 9.5340 -0.6748 C 0 0 0 0 0 0 -0.5105 10.7026 -1.5634 C 0 0 0 0 0 0 0.3228 11.8312 -1.3860 C 0 0 0 0 0 0 0.2156 12.9496 -2.2350 C 0 0 0 0 0 0 -0.7298 12.9555 -3.2756 C 0 0 0 0 0 0 -1.5672 11.8420 -3.4650 C 0 0 0 0 0 0 -1.4574 10.7241 -2.6150 C 0 0 0 0 0 0 -7.2519 5.9792 -2.0007 C 0 0 0 0 0 0 -10.8066 3.5223 0.5385 C 0 0 0 0 0 0 -11.5768 4.4721 0.5779 O 0 0 0 0 0 0 -11.2181 2.2715 0.6944 N 0 0 0 0 0 0 -5.4585 2.9253 2.2189 H 0 0 0 0 0 0 -6.4813 1.5273 1.9537 H 0 0 0 0 0 0 -5.2593 1.9163 0.7684 H 0 0 0 0 0 0 -8.6678 2.2250 1.6473 H 0 0 0 0 0 0 -9.7236 5.2465 -1.2046 H 0 0 0 0 0 0 -4.9469 5.0844 -1.3171 H 0 0 0 0 0 0 -4.5276 3.7085 -0.3930 H 0 0 0 0 0 0 -2.9482 3.6774 1.3907 H 0 0 0 0 0 0 -1.2708 3.9321 1.6682 H 0 0 0 0 0 0 -2.6361 1.4166 0.4911 H 0 0 0 0 0 0 -2.0611 0.0373 -1.4802 H 0 0 0 0 0 0 -0.7903 1.0215 -3.3702 H 0 0 0 0 0 0 -0.0791 3.3898 -3.3006 H 0 0 0 0 0 0 0.5371 5.2982 -1.5754 H 0 0 0 0 0 0 -1.0655 5.7424 -2.1211 H 0 0 0 0 0 0 0.5275 10.2578 1.2286 H 0 0 0 0 0 0 1.0662 11.8547 -0.6027 H 0 0 0 0 0 0 0.8611 13.8060 -2.0930 H 0 0 0 0 0 0 -0.8112 13.8146 -3.9284 H 0 0 0 0 0 0 -2.2942 11.8527 -4.2658 H 0 0 0 0 0 0 -2.1243 9.8928 -2.7833 H 0 0 0 0 0 0 -5.5519 7.0339 1.9312 H 0 0 0 0 0 0 -5.5585 7.2964 0.3117 H 0 0 0 0 0 0 -6.7278 5.4999 -2.8291 H 0 0 0 0 0 0 -8.1565 6.4253 -2.4186 H 0 0 0 0 0 0 -6.6380 6.7923 -1.6191 H 0 0 0 0 0 0 -10.5827 1.5008 0.5787 H 0 0 0 0 0 0 -12.2031 2.1207 0.8526 H 0 0 0 0 0 0 -5.6716 6.5951 1.0313 N 0 3 0 0 0 0 -6.5944 6.1775 0.9615 H 0 0 0 0 0 0 -0.7678 8.2671 -1.0218 N 0 3 0 0 0 0 -1.1575 8.0213 -1.9241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 67 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 69 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 69 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 60 67 1 0 0 0 61 67 1 0 0 0 67 68 1 0 0 0 69 70 1 0 0 0 M CHG 2 67 1 69 1 M END > ZINC03819383 > 9_S_67_11_8_10 > 22_S_13_24_21_23 > 37.9992 > 7.45291e-05 > 1 > 9_S_67_11_8_10 > 22_S_13_24_21_23 $$$$ ZINC03819390 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.1076 1.9751 -1.9570 C 0 0 0 0 0 0 2.2884 2.0983 -2.7137 C 0 0 0 0 0 0 3.2872 1.1086 -2.6288 C 0 0 0 0 0 0 3.1070 -0.0185 -1.7937 C 0 0 0 0 0 0 1.9214 -0.1308 -1.0320 C 0 0 0 0 0 0 0.9247 0.8605 -1.1168 C 0 0 0 0 0 0 4.1456 -0.9910 -1.6788 N 0 0 0 0 0 0 3.9377 -2.3193 -1.9048 C 0 0 0 0 0 0 2.8317 -2.7995 -2.1226 O 0 0 0 0 0 0 5.0609 -3.0500 -1.8131 N 0 0 0 0 0 0 5.2658 -4.4369 -2.0468 C 0 0 0 0 0 0 6.4337 -5.0185 -1.5105 C 0 0 0 0 0 0 6.7178 -6.3796 -1.7277 C 0 0 0 0 0 0 5.8428 -7.1750 -2.4986 C 0 0 0 0 0 0 4.6755 -6.5981 -3.0495 C 0 0 0 0 0 0 4.3915 -5.2374 -2.8221 C 0 0 0 0 0 0 3.5934 -7.5302 -4.0241 Cl 0 0 0 0 0 0 6.1477 -8.5447 -2.7228 N 0 0 0 0 0 0 5.3951 -9.5427 -1.9533 C 0 0 0 0 0 0 5.4073 -10.9261 -2.6139 C 0 0 0 0 0 0 6.7620 -11.2445 -2.8774 O 0 0 0 0 0 0 7.3525 -10.4016 -3.8680 C 0 0 0 0 0 0 7.1330 -8.9021 -3.5825 C 0 0 0 0 0 0 7.8453 -8.0803 -4.1620 O 0 0 0 0 0 0 5.4412 -0.4786 -1.4035 N 0 0 0 0 0 0 5.6749 0.1075 -0.2112 C 0 0 0 0 0 0 5.1878 -0.4582 0.9900 C 0 0 0 0 0 0 5.4354 0.1720 2.2243 C 0 0 0 0 0 0 6.1674 1.3749 2.2694 C 0 0 0 0 0 0 6.6524 1.9503 1.0736 C 0 0 0 0 0 0 6.4114 1.3094 -0.1626 C 0 0 0 0 0 0 7.3904 3.2085 1.1114 C 0 0 0 0 0 0 8.3703 3.3897 1.9967 N 0 0 0 0 0 0 0.3345 2.7272 -2.0308 H 0 0 0 0 0 0 2.4185 2.9462 -3.3708 H 0 0 0 0 0 0 4.1793 1.2084 -3.2275 H 0 0 0 0 0 0 1.7626 -0.9868 -0.3915 H 0 0 0 0 0 0 0.0131 0.7579 -0.5454 H 0 0 0 0 0 0 5.8566 -2.5011 -1.5338 H 0 0 0 0 0 0 7.1255 -4.4289 -0.9273 H 0 0 0 0 0 0 7.6187 -6.8115 -1.3157 H 0 0 0 0 0 0 3.4994 -4.8259 -3.2708 H 0 0 0 0 0 0 5.8464 -9.6116 -0.9629 H 0 0 0 0 0 0 4.3652 -9.2178 -1.8024 H 0 0 0 0 0 0 4.9800 -11.6730 -1.9441 H 0 0 0 0 0 0 4.8186 -10.9386 -3.5333 H 0 0 0 0 0 0 8.4213 -10.6100 -3.9201 H 0 0 0 0 0 0 6.9315 -10.6364 -4.8463 H 0 0 0 0 0 0 5.9044 -0.0952 -2.2169 H 0 0 0 0 0 0 4.6165 -1.3762 0.9715 H 0 0 0 0 0 0 5.0501 -0.2681 3.1344 H 0 0 0 0 0 0 6.3299 1.8581 3.2240 H 0 0 0 0 0 0 6.7890 1.7448 -1.0772 H 0 0 0 0 0 0 7.5822 5.0720 0.2336 H 0 0 0 0 0 0 8.6277 2.6172 2.5981 H 0 0 0 0 0 0 8.8941 4.2482 2.0811 H 0 0 0 0 0 0 7.0912 4.1905 0.2610 N 0 3 0 0 0 0 6.2796 4.0829 -0.3346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 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 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 57 2 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03819390 > 33.6529 > 7.62814e-05 > 1 $$$$ ZINC03819552 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -12.5757 6.1635 -1.0219 C 0 0 0 0 0 0 -11.7484 5.5178 0.4606 S 0 0 0 0 0 0 -11.0856 6.6187 1.1647 O 0 0 0 0 0 0 -11.0044 4.2944 0.1091 O 0 0 0 0 0 0 -13.0749 5.0586 1.4575 N 0 0 0 0 0 0 -13.2903 3.8606 2.0167 C 0 0 0 0 0 0 -13.2068 2.6686 1.2767 C 0 0 0 0 0 0 -13.1987 1.4269 1.9406 C 0 0 0 0 0 0 -13.4445 1.3724 3.3280 C 0 0 0 0 0 0 -13.6436 2.5654 4.0541 C 0 0 0 0 0 0 -13.5401 3.8109 3.4006 C 0 0 0 0 0 0 -13.6419 4.9847 4.0912 O 0 0 0 0 0 0 -12.8438 0.3065 1.2345 O 0 0 0 0 0 0 -11.4673 -0.0655 1.3602 C 0 0 0 0 0 0 -10.5105 1.0944 0.9767 C 0 0 2 0 0 0 -10.9932 1.7148 0.2225 H 0 0 0 0 0 0 -9.1485 0.6983 0.4043 C 0 0 0 0 0 0 -6.9514 1.8036 -0.1525 C 0 0 0 0 0 0 -6.4005 3.1714 -0.6039 C 0 0 0 0 0 0 -4.9327 3.0699 -1.0510 C 0 0 0 0 0 0 -4.0425 2.4774 0.0586 C 0 0 0 0 0 0 -4.5942 1.1183 0.5314 C 0 0 0 0 0 0 -6.0645 1.2215 0.9713 C 0 0 0 0 0 0 -2.5875 2.3773 -0.3761 C 0 0 0 0 0 0 -2.2138 1.5582 -1.4651 C 0 0 0 0 0 0 -0.8653 1.4718 -1.8601 C 0 0 0 0 0 0 0.1204 2.2017 -1.1721 C 0 0 0 0 0 0 -0.2432 3.0208 -0.0856 C 0 0 0 0 0 0 -1.5924 3.1077 0.3102 C 0 0 0 0 0 0 1.4209 2.1069 -1.5671 O 0 0 0 0 0 0 -10.1975 1.8653 2.1284 O 0 0 0 0 0 0 -13.2080 7.0029 -0.7368 H 0 0 0 0 0 0 -11.8207 6.5085 -1.7255 H 0 0 0 0 0 0 -13.1810 5.3810 -1.4740 H 0 0 0 0 0 0 -13.2377 5.7528 2.1810 H 0 0 0 0 0 0 -13.0391 2.7072 0.2109 H 0 0 0 0 0 0 -13.4639 0.4200 3.8393 H 0 0 0 0 0 0 -13.8309 2.5135 5.1171 H 0 0 0 0 0 0 -13.8955 4.8848 4.9978 H 0 0 0 0 0 0 -11.3165 -0.8998 0.6743 H 0 0 0 0 0 0 -11.2570 -0.4520 2.3591 H 0 0 0 0 0 0 -9.2589 0.2075 -0.5640 H 0 0 0 0 0 0 -8.6551 -0.0043 1.0769 H 0 0 0 0 0 0 -6.9241 1.1302 -1.0120 H 0 0 0 0 0 0 -6.4736 3.8970 0.2087 H 0 0 0 0 0 0 -6.9942 3.5717 -1.4274 H 0 0 0 0 0 0 -4.5619 4.0583 -1.3283 H 0 0 0 0 0 0 -4.8679 2.4595 -1.9527 H 0 0 0 0 0 0 -4.0788 3.1608 0.9092 H 0 0 0 0 0 0 -4.5050 0.3786 -0.2655 H 0 0 0 0 0 0 -3.9868 0.7453 1.3580 H 0 0 0 0 0 0 -6.1252 1.8477 1.8635 H 0 0 0 0 0 0 -6.4035 0.2291 1.2690 H 0 0 0 0 0 0 -2.9527 0.9891 -2.0084 H 0 0 0 0 0 0 -0.5829 0.8444 -2.6934 H 0 0 0 0 0 0 0.5042 3.5867 0.4511 H 0 0 0 0 0 0 -1.8525 3.7412 1.1456 H 0 0 0 0 0 0 2.0212 2.6285 -1.0569 H 0 0 0 0 0 0 -11.0157 2.1654 2.5150 H 0 0 0 0 0 0 -8.3595 1.9444 0.2744 N 0 3 0 0 0 0 -8.4325 2.3769 1.1910 H 0 0 0 0 0 0 -8.8558 2.5597 -0.3557 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 60 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC03819552 > 15_S_31_14_17_16 > -57.3181 > 0.00013001 > 1 > 15_S_31_14_17_16 $$$$ ZINC03819919 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4229 -2.8098 -0.6501 C 0 0 0 0 0 0 1.1680 -2.1398 -0.2844 N 0 0 0 0 0 0 1.2612 -0.7461 0.0359 C 0 0 0 0 0 0 0.3384 0.1970 -0.4848 C 0 0 0 0 0 0 0.4565 1.5680 -0.1814 C 0 0 0 0 0 0 1.5114 1.9974 0.6430 C 0 0 0 0 0 0 2.4632 1.0771 1.1723 C 0 0 0 0 0 0 2.3243 -0.2895 0.8547 C 0 0 0 0 0 0 3.4101 1.7214 1.9432 N 0 0 0 0 0 0 3.0161 2.9910 1.8648 C 0 0 0 0 0 0 1.9086 3.2402 1.1268 N 0 0 0 0 0 0 1.2686 4.5262 0.8863 C 0 0 0 0 0 0 1.9752 5.3192 -0.2316 C 0 0 0 0 0 0 1.5560 6.7885 -0.2472 C 0 0 0 0 0 0 1.5423 7.4430 0.7871 O 0 0 0 0 0 0 1.2201 7.3357 -1.4085 N 0 0 0 0 0 0 3.6636 4.0853 2.4911 N 0 0 0 0 0 0 4.8600 4.1567 3.0984 C 0 0 0 0 0 0 5.6221 3.2088 3.2765 O 0 0 0 0 0 0 5.2356 5.4908 3.6195 C 0 0 0 0 0 0 6.2067 5.8393 4.5227 C 0 0 0 0 0 0 6.2773 7.2447 4.7613 C 0 0 0 0 0 0 5.3629 7.9557 4.0278 C 0 0 0 0 0 0 4.3977 6.9103 3.0206 S 0 0 0 0 0 0 -0.0040 -2.8326 -0.1862 C 0 0 0 0 0 0 -1.0733 -2.2893 0.0971 O 0 0 0 0 0 0 -0.0344 -4.3604 -0.4372 C 0 0 0 0 0 0 -0.4906 -4.6616 -1.8815 C 0 0 0 0 0 0 -0.5398 -6.1749 -2.1557 C 0 0 0 0 0 0 -1.4450 -6.8950 -1.1436 C 0 0 0 0 0 0 -1.0123 -6.5977 0.3008 C 0 0 0 0 0 0 -0.9671 -5.0826 0.5640 C 0 0 0 0 0 0 2.7954 -3.4124 0.1792 H 0 0 0 0 0 0 2.2989 -3.4491 -1.5247 H 0 0 0 0 0 0 3.2010 -2.0932 -0.9160 H 0 0 0 0 0 0 -0.4758 -0.1354 -1.1158 H 0 0 0 0 0 0 -0.2596 2.2732 -0.5724 H 0 0 0 0 0 0 3.0440 -0.9773 1.2690 H 0 0 0 0 0 0 0.2241 4.3580 0.6222 H 0 0 0 0 0 0 1.2502 5.0838 1.8243 H 0 0 0 0 0 0 3.0556 5.3004 -0.0835 H 0 0 0 0 0 0 1.7865 4.8504 -1.1980 H 0 0 0 0 0 0 1.2400 6.8039 -2.2634 H 0 0 0 0 0 0 0.9513 8.3077 -1.4045 H 0 0 0 0 0 0 3.1753 4.9637 2.4347 H 0 0 0 0 0 0 6.8585 5.1288 5.0113 H 0 0 0 0 0 0 6.9890 7.6754 5.4514 H 0 0 0 0 0 0 5.1978 9.0240 4.0107 H 0 0 0 0 0 0 0.9521 -4.7926 -0.2830 H 0 0 0 0 0 0 -1.4778 -4.2281 -2.0528 H 0 0 0 0 0 0 0.1792 -4.1826 -2.5967 H 0 0 0 0 0 0 0.4678 -6.5899 -2.1065 H 0 0 0 0 0 0 -0.8986 -6.3574 -3.1694 H 0 0 0 0 0 0 -1.4267 -7.9704 -1.3249 H 0 0 0 0 0 0 -2.4786 -6.5766 -1.2872 H 0 0 0 0 0 0 -0.0303 -7.0339 0.4886 H 0 0 0 0 0 0 -1.6998 -7.0751 1.0001 H 0 0 0 0 0 0 -0.6343 -4.8947 1.5858 H 0 0 0 0 0 0 -1.9789 -4.6788 0.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03819919 > 25.0351 > 0.000109242 > 1 $$$$ ZINC03819919 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5179 -2.6758 -0.6894 C 0 0 0 0 0 0 1.2984 -1.9752 -0.2657 N 0 0 0 0 0 0 1.4235 -0.5865 0.0648 C 0 0 0 0 0 0 0.5022 0.3685 -0.4388 C 0 0 0 0 0 0 0.6079 1.7427 -0.1388 C 0 0 0 0 0 0 1.6644 2.1300 0.6788 C 0 0 0 0 0 0 2.5945 1.1890 1.1816 C 0 0 0 0 0 0 2.5027 -0.1696 0.8857 C 0 0 0 0 0 0 3.1740 3.2240 1.9431 C 0 0 0 0 0 0 2.0652 3.3795 1.1725 N 0 0 0 0 0 0 1.2762 4.5751 0.8213 C 0 0 0 0 0 0 1.6397 5.1474 -0.5702 C 0 0 0 0 0 0 0.4049 5.4709 -1.4157 C 0 0 0 0 0 0 -0.4649 4.6240 -1.5787 O 0 0 0 0 0 0 0.3078 6.6719 -1.9712 N 0 0 0 0 0 0 3.8520 4.2702 2.6059 N 0 0 0 0 0 0 4.9511 4.1391 3.3657 C 0 0 0 0 0 0 5.5072 3.0510 3.5314 O 0 0 0 0 0 0 5.5062 5.3661 3.9775 C 0 0 0 0 0 0 6.6957 5.5620 4.6321 C 0 0 0 0 0 0 6.8697 6.9003 5.0955 C 0 0 0 0 0 0 5.8066 7.7111 4.7934 C 0 0 0 0 0 0 4.5635 6.8438 3.9335 S 0 0 0 0 0 0 0.1126 -2.6322 -0.1239 C 0 0 0 0 0 0 -0.9066 -2.0418 0.2340 O 0 0 0 0 0 0 0.0068 -4.1485 -0.4111 C 0 0 0 0 0 0 -0.5381 -4.3906 -1.8356 C 0 0 0 0 0 0 -0.6649 -5.8925 -2.1442 C 0 0 0 0 0 0 -1.5436 -6.6028 -1.1026 C 0 0 0 0 0 0 -1.0233 -6.3625 0.3232 C 0 0 0 0 0 0 -0.9005 -4.8584 0.6214 C 0 0 0 0 0 0 2.8900 -3.3267 0.1033 H 0 0 0 0 0 0 2.3397 -3.2817 -1.5795 H 0 0 0 0 0 0 3.3169 -1.9839 -0.9582 H 0 0 0 0 0 0 -0.3215 0.0412 -1.0637 H 0 0 0 0 0 0 -0.1137 2.4484 -0.5313 H 0 0 0 0 0 0 3.2055 -0.8887 1.2804 H 0 0 0 0 0 0 0.2177 4.3193 0.9063 H 0 0 0 0 0 0 1.4476 5.3326 1.5868 H 0 0 0 0 0 0 2.2703 6.0304 -0.4600 H 0 0 0 0 0 0 2.2264 4.4273 -1.1420 H 0 0 0 0 0 0 1.0216 7.3732 -1.8548 H 0 0 0 0 0 0 -0.5115 6.8639 -2.5296 H 0 0 0 0 0 0 3.4741 5.2006 2.5134 H 0 0 0 0 0 0 7.4381 4.7925 4.7919 H 0 0 0 0 0 0 7.7561 7.2146 5.6298 H 0 0 0 0 0 0 5.6787 8.7598 5.0296 H 0 0 0 0 0 0 0.9816 -4.6248 -0.3253 H 0 0 0 0 0 0 -1.5158 -3.9165 -1.9432 H 0 0 0 0 0 0 0.1109 -3.9224 -2.5766 H 0 0 0 0 0 0 0.3246 -6.3514 -2.1622 H 0 0 0 0 0 0 -1.0863 -6.0341 -3.1405 H 0 0 0 0 0 0 -1.5789 -7.6730 -1.3114 H 0 0 0 0 0 0 -2.5704 -6.2420 -1.1826 H 0 0 0 0 0 0 -0.0534 -6.8461 0.4472 H 0 0 0 0 0 0 -1.6938 -6.8312 1.0450 H 0 0 0 0 0 0 -0.5084 -4.7153 1.6292 H 0 0 0 0 0 0 -1.8979 -4.4145 0.6177 H 0 0 0 0 0 0 3.5098 1.9071 1.9562 N 0 3 0 0 0 0 4.3193 1.5820 2.4803 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 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 59 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 59 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819919 > 31.2473 > 9.31776e-05 > 1 $$$$ ZINC03819921 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.3163 0.1045 0.7935 C 0 0 0 0 0 0 -1.1319 -0.5722 0.2490 N 0 0 0 0 0 0 -0.0231 0.2528 -0.1284 C 0 0 0 0 0 0 1.2982 -0.0764 0.2714 C 0 0 0 0 0 0 2.4069 0.7234 -0.0757 C 0 0 0 0 0 0 2.1503 1.8588 -0.8373 C 0 0 0 0 0 0 0.8374 2.2016 -1.2389 C 0 0 0 0 0 0 -0.2657 1.4239 -0.8914 C 0 0 0 0 0 0 2.2473 3.7582 -2.0461 C 0 0 0 0 0 0 2.9908 2.8509 -1.3596 N 0 0 0 0 0 0 4.4387 2.7739 -1.0895 C 0 0 0 0 0 0 5.1710 1.7639 -2.0061 C 0 0 0 0 0 0 6.1677 0.8905 -1.2393 C 0 0 0 0 0 0 5.8155 0.3108 -0.2192 O 0 0 0 0 0 0 7.4025 0.7680 -1.7087 N 0 0 0 0 0 0 2.7682 4.8902 -2.7041 N 0 0 0 0 0 0 2.0765 5.8069 -3.3945 C 0 0 0 0 0 0 0.8513 5.7559 -3.5305 O 0 0 0 0 0 0 2.9175 6.9033 -3.9881 C 0 0 0 0 0 0 2.3203 7.9522 -4.7318 C 0 0 0 0 0 0 3.0517 8.9521 -5.2769 N 0 0 0 0 0 0 4.3883 8.9034 -5.0769 C 0 0 0 0 0 0 4.9909 7.8611 -4.3373 C 0 0 0 0 0 0 4.2639 6.8563 -3.7897 N 0 0 0 0 0 0 -1.1119 -1.9194 0.0441 C 0 0 0 0 0 0 -0.1192 -2.4799 -0.4203 O 0 0 0 0 0 0 -2.3408 -2.7927 0.3906 C 0 0 0 0 0 0 -2.1624 -3.4476 1.7778 C 0 0 0 0 0 0 -3.3666 -4.3328 2.1434 C 0 0 0 0 0 0 -3.6173 -5.4032 1.0698 C 0 0 0 0 0 0 -3.7849 -4.7703 -0.3205 C 0 0 0 0 0 0 -2.5761 -3.8879 -0.6763 C 0 0 0 0 0 0 -3.1251 0.1265 0.0615 H 0 0 0 0 0 0 -2.6790 -0.3928 1.6948 H 0 0 0 0 0 0 -2.1028 1.1326 1.0884 H 0 0 0 0 0 0 1.4749 -0.9777 0.8484 H 0 0 0 0 0 0 3.4072 0.4419 0.2307 H 0 0 0 0 0 0 -1.2675 1.6773 -1.2061 H 0 0 0 0 0 0 4.8656 3.7684 -1.2243 H 0 0 0 0 0 0 4.5692 2.5486 -0.0288 H 0 0 0 0 0 0 4.4606 1.0817 -2.4745 H 0 0 0 0 0 0 5.6685 2.2892 -2.8222 H 0 0 0 0 0 0 7.7002 1.2287 -2.5539 H 0 0 0 0 0 0 8.0428 0.1809 -1.1936 H 0 0 0 0 0 0 3.7655 5.0602 -2.6749 H 0 0 0 0 0 0 1.2523 7.9943 -4.8928 H 0 0 0 0 0 0 4.9805 9.6977 -5.5078 H 0 0 0 0 0 0 6.0604 7.8359 -4.1862 H 0 0 0 0 0 0 -3.2480 -2.1918 0.4032 H 0 0 0 0 0 0 -1.2539 -4.0530 1.7871 H 0 0 0 0 0 0 -2.0283 -2.6843 2.5451 H 0 0 0 0 0 0 -4.2583 -3.7151 2.2596 H 0 0 0 0 0 0 -3.1977 -4.8114 3.1092 H 0 0 0 0 0 0 -4.5039 -5.9860 1.3236 H 0 0 0 0 0 0 -2.7837 -6.1072 1.0529 H 0 0 0 0 0 0 -4.6991 -4.1757 -0.3461 H 0 0 0 0 0 0 -3.9075 -5.5532 -1.0704 H 0 0 0 0 0 0 -2.7299 -3.4333 -1.6559 H 0 0 0 0 0 0 -1.6917 -4.5211 -0.7707 H 0 0 0 0 0 0 0.9410 3.3808 -1.9846 N 0 3 0 0 0 0 0.2079 3.9208 -2.4367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 60 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 60 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03819921 > 55.392 > 9.19932e-05 > 1 $$$$ ZINC03819987 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -7.3071 -0.8400 -6.7363 C 0 0 0 0 0 0 -7.9196 -1.1648 -5.5104 C 0 0 0 0 0 0 -7.3204 -0.7731 -4.2973 C 0 0 0 0 0 0 -6.1072 -0.0535 -4.3075 C 0 0 0 0 0 0 -5.4943 0.2678 -5.5366 C 0 0 0 0 0 0 -6.0943 -0.1243 -6.7490 C 0 0 0 0 0 0 -5.4584 0.3629 -3.0036 C 0 0 0 0 0 0 -4.4990 -0.7189 -2.4761 C 0 0 0 0 0 0 -3.8709 -0.3198 -1.1981 N 0 0 0 0 0 0 -4.4988 -0.6969 -0.0478 C 0 0 0 0 0 0 -5.5529 -1.3336 0.0342 O 0 0 0 0 0 0 -3.8150 -0.2841 1.1707 C 0 0 0 0 0 0 -2.6653 0.4139 1.1744 C 0 0 0 0 0 0 -2.2357 0.6374 2.4769 N 0 0 0 0 0 0 -3.1520 0.0300 3.2265 C 0 0 0 0 0 0 -4.1340 -0.5413 2.4975 N 0 0 0 0 0 0 -5.2100 -1.2906 3.0194 C 0 0 0 0 0 0 -6.5104 -0.7528 2.9210 C 0 0 0 0 0 0 -7.6172 -1.4562 3.4352 C 0 0 0 0 0 0 -7.4275 -2.7066 4.0539 C 0 0 0 0 0 0 -6.1318 -3.2501 4.1568 C 0 0 0 0 0 0 -5.0197 -2.5506 3.6443 C 0 0 0 0 0 0 -3.4512 -3.2620 3.8192 Cl 0 0 0 0 0 0 -3.0454 -0.0286 4.6117 N 0 0 0 0 0 0 -1.7041 -0.0304 5.2046 C 0 0 0 0 0 0 -1.6175 -0.8938 6.4675 C 0 0 0 0 0 0 -4.0048 -0.4784 6.8720 C 0 0 0 0 0 0 -4.0692 0.3617 5.5814 C 0 0 0 0 0 0 -2.0983 0.7752 -0.0645 N 0 0 0 0 0 0 -2.6948 0.4072 -1.2411 C 0 0 0 0 0 0 -2.1618 0.7019 -2.3154 O 0 0 0 0 0 0 -0.8804 1.5939 -0.0465 C 0 0 0 0 0 0 0.3405 0.6975 0.1372 C 0 0 0 0 0 0 0.9729 0.6758 1.1858 O 0 0 0 0 0 0 0.6741 -0.0744 -0.8901 N 0 0 0 0 0 0 -7.7667 -1.1403 -7.6670 H 0 0 0 0 0 0 -8.8491 -1.7154 -5.5017 H 0 0 0 0 0 0 -7.7947 -1.0293 -3.3610 H 0 0 0 0 0 0 -4.5617 0.8138 -5.5549 H 0 0 0 0 0 0 -5.6236 0.1235 -7.6895 H 0 0 0 0 0 0 -6.2410 0.5703 -2.2723 H 0 0 0 0 0 0 -4.9261 1.3025 -3.1602 H 0 0 0 0 0 0 -3.7425 -0.9357 -3.2328 H 0 0 0 0 0 0 -5.0397 -1.6618 -2.3713 H 0 0 0 0 0 0 -6.6533 0.1979 2.4295 H 0 0 0 0 0 0 -8.6119 -1.0427 3.3381 H 0 0 0 0 0 0 -8.2788 -3.2561 4.4353 H 0 0 0 0 0 0 -5.9901 -4.2163 4.6195 H 0 0 0 0 0 0 -0.9823 -0.4071 4.4750 H 0 0 0 0 0 0 -1.4052 0.9996 5.4077 H 0 0 0 0 0 0 -0.6232 -0.8153 6.9100 H 0 0 0 0 0 0 -1.7685 -1.9442 6.2109 H 0 0 0 0 0 0 -4.7148 -0.0968 7.6075 H 0 0 0 0 0 0 -4.2934 -1.5093 6.6586 H 0 0 0 0 0 0 -3.9263 1.4193 5.8117 H 0 0 0 0 0 0 -5.0626 0.2967 5.1395 H 0 0 0 0 0 0 -0.9247 2.3008 0.7833 H 0 0 0 0 0 0 -0.7638 2.2049 -0.9430 H 0 0 0 0 0 0 1.4825 -0.6684 -0.8006 H 0 0 0 0 0 0 0.1466 -0.0208 -1.7507 H 0 0 0 0 0 0 -2.6397 -0.4637 7.4414 N 0 3 0 0 0 0 -2.4199 0.4858 7.7062 H 0 0 0 0 0 0 -2.5964 -1.0569 8.2570 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 61 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03819987 > -55.1226 > 4.64328e-05 > 1 $$$$ ZINC03819987 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.3284 -1.2292 -6.6986 C 0 0 0 0 0 0 -7.8946 -1.6032 -5.4649 C 0 0 0 0 0 0 -7.3376 -1.1301 -4.2610 C 0 0 0 0 0 0 -6.2122 -0.2793 -4.2885 C 0 0 0 0 0 0 -5.6456 0.0920 -5.5262 C 0 0 0 0 0 0 -6.2040 -0.3822 -6.7290 C 0 0 0 0 0 0 -5.6078 0.2231 -2.9954 C 0 0 0 0 0 0 -4.5260 -0.7397 -2.4714 C 0 0 0 0 0 0 -3.9268 -0.2710 -1.2009 N 0 0 0 0 0 0 -4.5107 -0.6996 -0.0436 C 0 0 0 0 0 0 -5.5317 -1.3806 0.0265 O 0 0 0 0 0 0 -3.8021 -0.2981 1.2081 C 0 0 0 0 0 0 -2.7547 0.5386 1.1384 C 0 0 0 0 0 0 -3.0291 -0.0476 3.2454 C 0 0 0 0 0 0 -4.0006 -0.6548 2.5246 N 0 0 0 0 0 0 -5.0195 -1.5161 2.9962 C 0 0 0 0 0 0 -6.1568 -0.9715 3.6290 C 0 0 0 0 0 0 -7.1761 -1.8248 4.0949 C 0 0 0 0 0 0 -7.0609 -3.2189 3.9291 C 0 0 0 0 0 0 -5.9265 -3.7638 3.2964 C 0 0 0 0 0 0 -4.9053 -2.9164 2.8278 C 0 0 0 0 0 0 -3.5028 -3.5945 2.0789 Cl 0 0 0 0 0 0 -2.8208 -0.1595 4.5730 N 0 0 0 0 0 0 -2.6931 -1.4629 5.2367 C 0 0 0 0 0 0 -3.4125 -1.4908 6.5997 C 0 0 0 0 0 0 -3.1195 0.9559 6.7884 C 0 0 0 0 0 0 -2.4274 0.9824 5.4046 C 0 0 0 0 0 0 -2.2947 1.0453 -0.1047 N 0 0 0 0 0 0 -2.8423 0.5778 -1.2692 C 0 0 0 0 0 0 -2.3711 0.9332 -2.3465 O 0 0 0 0 0 0 -1.2593 2.1004 -0.1404 C 0 0 0 0 0 0 0.0851 1.6000 0.3880 C 0 0 0 0 0 0 0.1967 1.3284 1.5815 O 0 0 0 0 0 0 1.0943 1.4678 -0.4601 N 0 0 0 0 0 0 -7.7572 -1.5915 -7.6224 H 0 0 0 0 0 0 -8.7579 -2.2532 -5.4449 H 0 0 0 0 0 0 -7.7811 -1.4258 -3.3212 H 0 0 0 0 0 0 -4.7820 0.7403 -5.5639 H 0 0 0 0 0 0 -5.7718 -0.0964 -7.6776 H 0 0 0 0 0 0 -6.4079 0.3447 -2.2633 H 0 0 0 0 0 0 -5.1923 1.2169 -3.1698 H 0 0 0 0 0 0 -3.7625 -0.8778 -3.2404 H 0 0 0 0 0 0 -4.9579 -1.7372 -2.3600 H 0 0 0 0 0 0 -6.2691 0.0967 3.7446 H 0 0 0 0 0 0 -8.0606 -1.4133 4.5631 H 0 0 0 0 0 0 -7.8517 -3.8727 4.2730 H 0 0 0 0 0 0 -5.8463 -4.8339 3.1618 H 0 0 0 0 0 0 -3.0602 -2.2749 4.6112 H 0 0 0 0 0 0 -1.6307 -1.6736 5.3763 H 0 0 0 0 0 0 -3.2189 -2.4354 7.1116 H 0 0 0 0 0 0 -4.4930 -1.4320 6.4520 H 0 0 0 0 0 0 -2.7135 1.7388 7.4320 H 0 0 0 0 0 0 -4.1838 1.1713 6.6724 H 0 0 0 0 0 0 -1.3422 0.9725 5.5277 H 0 0 0 0 0 0 -2.6699 1.9215 4.9022 H 0 0 0 0 0 0 -1.5838 2.9259 0.4946 H 0 0 0 0 0 0 -1.1204 2.5541 -1.1243 H 0 0 0 0 0 0 1.9934 1.1614 -0.1129 H 0 0 0 0 0 0 0.9991 1.6972 -1.4412 H 0 0 0 0 0 0 -2.9690 -0.3621 7.4494 N 0 3 0 0 0 0 -1.9942 -0.4996 7.6786 H 0 0 0 0 0 0 -3.4985 -0.3674 8.3117 H 0 0 0 0 0 0 -2.2781 0.6938 2.4108 N 0 3 0 0 0 0 -1.3842 1.1372 2.6266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 28 1 0 0 0 13 63 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 63 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 60 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 60 1 63 1 M END > ZINC03819987 > 37.645 > 4.7657e-05 > 1 $$$$ ZINC03820285 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 0.7632 1.5169 4.9395 C 0 0 0 0 0 0 2.1040 1.1667 4.2752 C 0 0 0 0 0 0 3.2366 1.0364 5.3037 C 0 0 0 0 0 0 1.9544 -0.4046 3.3390 S 0 0 0 0 0 0 1.1320 -1.3616 4.0904 O 0 0 0 0 0 0 3.2628 -0.8014 2.8006 O 0 0 0 0 0 0 1.0059 0.0295 1.9799 N 0 0 0 0 0 0 0.7907 -0.6818 0.8676 C 0 0 0 0 0 0 0.9850 -2.0758 0.8289 C 0 0 0 0 0 0 0.8008 -2.7898 -0.3706 C 0 0 0 0 0 0 0.3959 -2.0958 -1.5351 C 0 0 0 0 0 0 0.1766 -0.7029 -1.4902 C 0 0 0 0 0 0 0.3777 0.0052 -0.2883 C 0 0 0 0 0 0 0.1929 1.3585 -0.2250 O 0 0 0 0 0 0 1.0805 -4.2812 -0.3705 C 0 0 2 0 0 0 0.6235 -4.7022 0.5283 H 0 0 0 0 0 0 2.5898 -4.5644 -0.3746 C 0 0 0 0 0 0 4.1587 -6.5170 -0.8751 C 0 0 0 0 0 0 4.5732 -6.0442 -2.2871 C 0 0 0 0 0 0 5.1780 -6.0121 0.1713 C 0 0 0 0 0 0 4.0760 -8.0653 -0.8362 C 0 0 0 0 0 0 5.3667 -8.8481 -1.1580 C 0 0 0 0 0 0 5.1234 -10.2710 -1.0667 N 0 0 0 0 0 0 5.1785 -11.0572 0.0775 C 0 0 0 0 0 0 4.8523 -12.3477 -0.2929 C 0 0 0 0 0 0 4.5881 -12.3475 -1.6652 N 0 0 0 0 0 0 4.7827 -11.1007 -2.0598 C 0 0 0 0 0 0 4.7726 -13.5853 0.5061 C 0 0 0 0 0 0 5.1073 -13.5708 1.8776 C 0 0 0 0 0 0 5.0311 -14.7487 2.6486 C 0 0 0 0 0 0 4.6173 -15.9551 2.0517 C 0 0 0 0 0 0 4.2815 -15.9809 0.6845 C 0 0 0 0 0 0 4.3596 -14.8007 -0.0822 C 0 0 0 0 0 0 0.5414 -4.9675 -1.4846 O 0 0 0 0 0 0 0.8180 2.4677 5.4700 H 0 0 0 0 0 0 -0.0347 1.5945 4.2005 H 0 0 0 0 0 0 0.4672 0.7511 5.6579 H 0 0 0 0 0 0 2.3844 1.9367 3.5575 H 0 0 0 0 0 0 4.1844 0.8061 4.8153 H 0 0 0 0 0 0 3.3710 1.9586 5.8692 H 0 0 0 0 0 0 3.0308 0.2335 6.0129 H 0 0 0 0 0 0 0.8158 1.0106 1.8331 H 0 0 0 0 0 0 1.2929 -2.5956 1.7250 H 0 0 0 0 0 0 0.2574 -2.6141 -2.4736 H 0 0 0 0 0 0 -0.1332 -0.1850 -2.3866 H 0 0 0 0 0 0 -0.1154 1.7437 -1.0321 H 0 0 0 0 0 0 3.0478 -4.0106 -1.1939 H 0 0 0 0 0 0 3.0490 -4.2106 0.5501 H 0 0 0 0 0 0 4.6439 -4.9596 -2.3668 H 0 0 0 0 0 0 5.5597 -6.4183 -2.5630 H 0 0 0 0 0 0 3.8755 -6.3866 -3.0533 H 0 0 0 0 0 0 4.9235 -6.3366 1.1815 H 0 0 0 0 0 0 6.1838 -6.3782 -0.0379 H 0 0 0 0 0 0 5.2597 -4.9244 0.1828 H 0 0 0 0 0 0 3.7359 -8.3849 0.1511 H 0 0 0 0 0 0 3.3045 -8.4038 -1.5313 H 0 0 0 0 0 0 5.7307 -8.6340 -2.1632 H 0 0 0 0 0 0 6.1731 -8.6038 -0.4667 H 0 0 0 0 0 0 5.4479 -10.6507 1.0417 H 0 0 0 0 0 0 4.6577 -10.7864 -3.0861 H 0 0 0 0 0 0 5.4291 -12.6524 2.3415 H 0 0 0 0 0 0 5.2925 -14.7276 3.6968 H 0 0 0 0 0 0 4.5598 -16.8608 2.6402 H 0 0 0 0 0 0 3.9658 -16.9043 0.2203 H 0 0 0 0 0 0 4.1032 -14.8244 -1.1310 H 0 0 0 0 0 0 -0.3803 -4.7370 -1.5537 H 0 0 0 0 0 0 2.7951 -6.0187 -0.5492 N 0 3 0 0 0 0 2.1489 -6.2479 -1.2996 H 0 0 0 0 0 0 2.4557 -6.4808 0.2808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 67 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 67 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 M CHG 1 67 1 M END > ZINC03820285 > 15_R_34_17_10_16 > -42.0994 > 4.3549e-05 > 1 > 15_R_34_17_10_16 $$$$ ZINC03820285 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 0.9476 1.4431 4.9787 C 0 0 0 0 0 0 2.2335 1.1228 4.2002 C 0 0 0 0 0 0 3.4487 0.9946 5.1299 C 0 0 0 0 0 0 2.0275 -0.4349 3.2522 S 0 0 0 0 0 0 1.2800 -1.4174 4.0479 O 0 0 0 0 0 0 3.2917 -0.8117 2.6040 O 0 0 0 0 0 0 0.9687 0.0060 1.9788 N 0 0 0 0 0 0 0.6932 -0.6915 0.8715 C 0 0 0 0 0 0 0.8695 -2.0863 0.8185 C 0 0 0 0 0 0 0.6431 -2.7924 -0.3780 C 0 0 0 0 0 0 0.2002 -2.0890 -1.5233 C 0 0 0 0 0 0 -0.0094 -0.6945 -1.4608 C 0 0 0 0 0 0 0.2430 0.0059 -0.2636 C 0 0 0 0 0 0 0.0763 1.3602 -0.1842 O 0 0 0 0 0 0 0.9252 -4.2829 -0.3871 C 0 0 2 0 0 0 0.4094 -4.7168 0.4730 H 0 0 0 0 0 0 2.4339 -4.5597 -0.2951 C 0 0 0 0 0 0 4.0469 -6.4880 -0.7739 C 0 0 0 0 0 0 4.5158 -5.9694 -2.1532 C 0 0 0 0 0 0 5.0071 -5.9821 0.3274 C 0 0 0 0 0 0 4.0204 -8.0514 -0.7802 C 0 0 0 0 0 0 5.3694 -8.7740 -1.0505 C 0 0 0 0 0 0 5.2585 -10.2441 -1.0140 N 0 0 0 0 0 0 5.0608 -11.0329 0.0958 C 0 0 0 0 0 0 5.0571 -12.3273 -0.3555 C 0 0 0 0 0 0 5.3952 -11.0202 -2.1071 C 0 0 0 0 0 0 4.8892 -13.5672 0.4206 C 0 0 0 0 0 0 5.2667 -13.6202 1.7824 C 0 0 0 0 0 0 5.1131 -14.8046 2.5287 C 0 0 0 0 0 0 4.5769 -15.9543 1.9221 C 0 0 0 0 0 0 4.1957 -15.9173 0.5692 C 0 0 0 0 0 0 4.3520 -14.7323 -0.1758 C 0 0 0 0 0 0 0.4707 -4.9583 -1.5458 O 0 0 0 0 0 0 1.0339 2.3862 5.5188 H 0 0 0 0 0 0 0.0904 1.5219 4.3094 H 0 0 0 0 0 0 0.7214 0.6625 5.7063 H 0 0 0 0 0 0 2.4424 1.9103 3.4769 H 0 0 0 0 0 0 4.3566 0.7872 4.5621 H 0 0 0 0 0 0 3.6155 1.9106 5.6971 H 0 0 0 0 0 0 3.3135 0.1789 5.8414 H 0 0 0 0 0 0 0.7810 0.9907 1.8491 H 0 0 0 0 0 0 1.2021 -2.6112 1.7023 H 0 0 0 0 0 0 0.0253 -2.5962 -2.4614 H 0 0 0 0 0 0 -0.3482 -0.1673 -2.3414 H 0 0 0 0 0 0 -0.2758 1.7586 -0.9670 H 0 0 0 0 0 0 2.9404 -3.9755 -1.0631 H 0 0 0 0 0 0 2.8276 -4.2316 0.6685 H 0 0 0 0 0 0 4.5613 -4.8812 -2.2022 H 0 0 0 0 0 0 5.5251 -6.3034 -2.3942 H 0 0 0 0 0 0 3.8623 -6.3032 -2.9610 H 0 0 0 0 0 0 4.7181 -6.3321 1.3198 H 0 0 0 0 0 0 6.0338 -6.3067 0.1564 H 0 0 0 0 0 0 5.0564 -4.8926 0.3673 H 0 0 0 0 0 0 3.6349 -8.4018 0.1792 H 0 0 0 0 0 0 3.2998 -8.3929 -1.5263 H 0 0 0 0 0 0 5.7799 -8.4938 -2.0214 H 0 0 0 0 0 0 6.1189 -8.5010 -0.3067 H 0 0 0 0 0 0 4.9448 -10.6453 1.1002 H 0 0 0 0 0 0 5.5872 -10.6912 -3.1169 H 0 0 0 0 0 0 5.6929 -12.7583 2.2741 H 0 0 0 0 0 0 5.4098 -14.8378 3.5684 H 0 0 0 0 0 0 4.4592 -16.8650 2.4944 H 0 0 0 0 0 0 3.7813 -16.8032 0.1068 H 0 0 0 0 0 0 4.0375 -14.7375 -1.2087 H 0 0 0 0 0 0 -0.4353 -4.6995 -1.6938 H 0 0 0 0 0 0 2.6594 -6.0088 -0.4995 N 0 3 0 0 0 0 2.0423 -6.1979 -1.2865 H 0 0 0 0 0 0 2.2700 -6.4779 0.3041 H 0 0 0 0 0 0 5.2664 -12.2930 -1.7057 N 0 3 0 0 0 0 5.3498 -13.1157 -2.2957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 66 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 66 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 27 1 0 0 0 25 69 1 0 0 0 26 59 1 0 0 0 26 69 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 69 70 1 0 0 0 M CHG 2 66 1 69 1 M END > ZINC03820285 > 15_R_33_17_10_16 > 27.2465 > 9.76317e-05 > 1 > 15_R_33_17_10_16 $$$$ ZINC03820286 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 4.6213 -5.7395 -2.0168 C 0 0 0 0 0 0 4.1198 -6.2950 -0.6643 C 0 0 0 0 0 0 5.0334 -5.8016 0.4806 C 0 0 0 0 0 0 4.1001 -7.8455 -0.7013 C 0 0 0 0 0 0 5.4436 -8.5614 -0.9554 C 0 0 0 0 0 0 5.2545 -9.9954 -0.9468 N 0 0 0 0 0 0 5.2564 -10.8326 0.1620 C 0 0 0 0 0 0 5.0139 -12.1156 -0.2897 C 0 0 0 0 0 0 4.8540 -12.0601 -1.6770 N 0 0 0 0 0 0 5.0250 -10.7893 -1.9993 C 0 0 0 0 0 0 4.9266 -13.3921 0.4446 C 0 0 0 0 0 0 5.1565 -13.4302 1.8371 C 0 0 0 0 0 0 5.0724 -14.6457 2.5465 C 0 0 0 0 0 0 4.7558 -15.8373 1.8662 C 0 0 0 0 0 0 4.5250 -15.8107 0.4774 C 0 0 0 0 0 0 4.6106 -14.5931 -0.2275 C 0 0 0 0 0 0 2.4359 -4.4309 -0.2016 C 0 0 0 0 0 0 0.9204 -4.2063 -0.3062 C 0 0 1 0 0 0 0.4122 -4.6875 0.5330 H 0 0 0 0 0 0 0.5791 -2.7285 -0.2628 C 0 0 0 0 0 0 0.2575 -1.9930 -1.4278 C 0 0 0 0 0 0 -0.0224 -0.6131 -1.3405 C 0 0 0 0 0 0 0.0342 0.0411 -0.0935 C 0 0 0 0 0 0 0.3622 -0.6869 1.0647 C 0 0 0 0 0 0 0.6185 -2.0690 0.9808 C 0 0 0 0 0 0 0.4413 -0.0211 2.2229 N 0 0 0 0 0 0 1.3327 -0.4593 3.6212 S 0 0 0 0 0 0 0.5899 -1.5690 4.2313 O 0 0 0 0 0 0 2.7160 -0.6421 3.1638 O 0 0 0 0 0 0 1.2229 1.0079 4.6869 C 0 0 0 0 0 0 -0.2096 1.3822 0.0137 O 0 0 0 0 0 0 0.5000 -4.8584 -1.4898 O 0 0 0 0 0 0 4.6518 -4.6504 -2.0423 H 0 0 0 0 0 0 5.6410 -6.0615 -2.2305 H 0 0 0 0 0 0 3.9998 -6.0718 -2.8501 H 0 0 0 0 0 0 4.7160 -6.1838 1.4521 H 0 0 0 0 0 0 6.0669 -6.1181 0.3351 H 0 0 0 0 0 0 5.0678 -4.7135 0.5471 H 0 0 0 0 0 0 3.6991 -8.2248 0.2410 H 0 0 0 0 0 0 3.3991 -8.1799 -1.4692 H 0 0 0 0 0 0 5.8740 -8.2857 -1.9185 H 0 0 0 0 0 0 6.1837 -8.3192 -0.1929 H 0 0 0 0 0 0 5.4350 -10.4625 1.1613 H 0 0 0 0 0 0 4.9645 -10.4314 -3.0172 H 0 0 0 0 0 0 5.4036 -12.5233 2.3650 H 0 0 0 0 0 0 5.2533 -14.6646 3.6116 H 0 0 0 0 0 0 4.6926 -16.7716 2.4075 H 0 0 0 0 0 0 4.2843 -16.7223 -0.0505 H 0 0 0 0 0 0 4.4350 -14.5765 -1.2929 H 0 0 0 0 0 0 2.9332 -3.8208 -0.9555 H 0 0 0 0 0 0 2.8055 -4.1049 0.7721 H 0 0 0 0 0 0 0.2305 -2.4690 -2.3980 H 0 0 0 0 0 0 -0.2662 -0.0629 -2.2380 H 0 0 0 0 0 0 0.8625 -2.6215 1.8767 H 0 0 0 0 0 0 0.2506 0.9608 2.0761 H 0 0 0 0 0 0 0.1787 1.2098 4.9182 H 0 0 0 0 0 0 1.7601 0.7967 5.6102 H 0 0 0 0 0 0 1.6832 1.8588 4.1893 H 0 0 0 0 0 0 -0.4536 1.7962 -0.8010 H 0 0 0 0 0 0 -0.4218 -4.6587 -1.6237 H 0 0 0 0 0 0 2.7153 -5.8660 -0.4249 N 0 3 0 0 0 0 2.3327 -6.3807 0.3537 H 0 0 0 0 0 0 2.1394 -6.0833 -1.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 61 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 61 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 32 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03820286 > 18_R_32_17_20_19 > -53.5308 > 5.13632e-05 > 1 > 18_R_32_17_20_19 $$$$ ZINC03820286 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 4.5367 -5.7154 -1.9198 C 0 0 0 0 0 0 4.0020 -6.3009 -0.5922 C 0 0 0 0 0 0 4.8761 -5.8085 0.5845 C 0 0 0 0 0 0 4.0276 -7.8630 -0.6573 C 0 0 0 0 0 0 5.4137 -8.5329 -0.8694 C 0 0 0 0 0 0 5.3495 -10.0059 -0.8940 N 0 0 0 0 0 0 5.1105 -10.8429 0.1715 C 0 0 0 0 0 0 5.1774 -12.1183 -0.3265 C 0 0 0 0 0 0 5.5785 -10.7345 -2.0043 C 0 0 0 0 0 0 5.0036 -13.3920 0.3915 C 0 0 0 0 0 0 5.2988 -13.4861 1.7712 C 0 0 0 0 0 0 5.1392 -14.7028 2.4623 C 0 0 0 0 0 0 4.6793 -15.8440 1.7817 C 0 0 0 0 0 0 4.3804 -15.7663 0.4099 C 0 0 0 0 0 0 4.5426 -14.5490 -0.2797 C 0 0 0 0 0 0 2.3000 -4.4427 -0.1445 C 0 0 0 0 0 0 0.7918 -4.2086 -0.3218 C 0 0 1 0 0 0 0.2379 -4.6903 0.4877 H 0 0 0 0 0 0 0.4612 -2.7287 -0.2779 C 0 0 0 0 0 0 0.0821 -1.9946 -1.4268 C 0 0 0 0 0 0 -0.1759 -0.6104 -1.3295 C 0 0 0 0 0 0 -0.0359 0.0498 -0.0919 C 0 0 0 0 0 0 0.3494 -0.6776 1.0484 C 0 0 0 0 0 0 0.5751 -2.0636 0.9576 C 0 0 0 0 0 0 0.5191 -0.0128 2.1970 N 0 0 0 0 0 0 1.5217 -0.4583 3.5162 S 0 0 0 0 0 0 0.8151 -1.5514 4.1956 O 0 0 0 0 0 0 2.8539 -0.6788 2.9377 O 0 0 0 0 0 0 1.5378 1.0176 4.5756 C 0 0 0 0 0 0 -0.2498 1.3948 0.0240 O 0 0 0 0 0 0 0.4325 -4.8532 -1.5304 O 0 0 0 0 0 0 4.5493 -4.6253 -1.9261 H 0 0 0 0 0 0 5.5693 -6.0088 -2.1097 H 0 0 0 0 0 0 3.9449 -6.0377 -2.7782 H 0 0 0 0 0 0 4.5390 -6.2054 1.5435 H 0 0 0 0 0 0 5.9215 -6.0945 0.4657 H 0 0 0 0 0 0 4.8867 -4.7204 0.6672 H 0 0 0 0 0 0 3.5961 -8.2618 0.2629 H 0 0 0 0 0 0 3.3655 -8.1974 -1.4587 H 0 0 0 0 0 0 5.8733 -8.2028 -1.8019 H 0 0 0 0 0 0 6.1070 -8.2659 -0.0708 H 0 0 0 0 0 0 4.9205 -10.4983 1.1802 H 0 0 0 0 0 0 5.8210 -10.3609 -2.9873 H 0 0 0 0 0 0 5.6654 -12.6313 2.3199 H 0 0 0 0 0 0 5.3729 -14.7672 3.5165 H 0 0 0 0 0 0 4.5571 -16.7794 2.3116 H 0 0 0 0 0 0 4.0245 -16.6459 -0.1097 H 0 0 0 0 0 0 4.2920 -14.5238 -1.3297 H 0 0 0 0 0 0 2.8339 -3.8142 -0.8570 H 0 0 0 0 0 0 2.6218 -4.1399 0.8535 H 0 0 0 0 0 0 -0.0060 -2.4700 -2.3933 H 0 0 0 0 0 0 -0.4644 -0.0594 -2.2134 H 0 0 0 0 0 0 0.8588 -2.6133 1.8431 H 0 0 0 0 0 0 0.3283 0.9718 2.0654 H 0 0 0 0 0 0 0.5230 1.2446 4.8977 H 0 0 0 0 0 0 2.1500 0.8040 5.4504 H 0 0 0 0 0 0 1.9678 1.8571 4.0331 H 0 0 0 0 0 0 -0.5544 1.8134 -0.7682 H 0 0 0 0 0 0 -0.4702 -4.6159 -1.7267 H 0 0 0 0 0 0 2.5853 -5.8754 -0.3870 N 0 3 0 0 0 0 2.1632 -6.3870 0.3730 H 0 0 0 0 0 0 2.0240 -6.0528 -1.2174 H 0 0 0 0 0 0 5.4677 -12.0253 -1.6589 N 0 3 0 0 0 0 5.6144 -12.8216 -2.2724 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 4 1 0 0 0 2 60 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 10 1 0 0 0 8 63 1 0 0 0 9 43 1 0 0 0 9 63 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 60 1 63 1 M END > ZINC03820286 > 17_R_31_16_19_18 > 15.868 > 7.99998e-05 > 1 > 17_R_31_16_19_18 $$$$ ZINC03820344 3D Structure written by MMmdl. 64 65 0 0 1 0 999 V2000 -0.0931 -1.8446 -2.6397 C 0 0 0 0 0 0 -0.5157 -2.2347 -1.2134 C 0 0 0 0 0 0 0.6635 -2.8701 -0.4620 C 0 0 0 0 0 0 -1.0872 -1.0414 -0.4075 C 0 0 0 0 0 0 -2.3440 -0.3431 -0.9987 C 0 0 2 0 0 0 -2.0576 -0.0117 -1.9978 H 0 0 0 0 0 0 -2.7394 0.9237 -0.1685 C 0 0 2 0 0 0 -1.8090 1.3209 0.2381 H 0 0 0 0 0 0 -3.6668 0.6494 1.0463 C 0 0 0 0 0 0 -3.7572 1.8170 2.0116 C 0 0 0 0 0 0 -4.8523 2.5825 2.1663 C 0 0 0 0 0 0 -4.9974 3.7268 3.0820 C 0 0 0 0 0 0 -4.0093 4.0704 4.0345 C 0 0 0 0 0 0 -4.1846 5.1858 4.8770 C 0 0 0 0 0 0 -5.3465 5.9729 4.7744 C 0 0 0 0 0 0 -6.3334 5.6420 3.8277 C 0 0 0 0 0 0 -6.1573 4.5260 2.9868 C 0 0 0 0 0 0 -3.2994 2.0371 -1.0781 C 0 0 0 0 0 0 -4.0103 1.7482 -2.0416 O 0 0 0 0 0 0 -2.9139 3.2938 -0.8087 N 0 0 0 0 0 0 -2.8203 4.1470 -1.9391 O 0 0 0 0 0 0 -3.5179 -1.3252 -1.1806 C 0 0 0 0 0 0 -3.6740 -2.2672 -0.4013 O 0 0 0 0 0 0 -4.3401 -1.0963 -2.2090 N 0 0 0 0 0 0 -5.3122 -2.0050 -2.6164 N 0 0 0 0 0 0 -6.5851 -1.6855 -2.3035 C 0 0 0 0 0 0 -7.5219 -1.3934 -3.3183 C 0 0 0 0 0 0 -8.8473 -1.0488 -2.9888 C 0 0 0 0 0 0 -9.2460 -0.9893 -1.6397 C 0 0 0 0 0 0 -8.3173 -1.2745 -0.6207 C 0 0 0 0 0 0 -6.9926 -1.6198 -0.9518 C 0 0 0 0 0 0 -4.7993 -3.3758 -3.5536 S 0 0 0 0 0 0 -5.8565 -3.6462 -4.5367 O 0 0 0 0 0 0 -3.4224 -3.0909 -3.9832 O 0 0 0 0 0 0 -4.7724 -4.7191 -2.3327 C 0 0 0 0 0 0 0.6239 -1.0234 -2.6370 H 0 0 0 0 0 0 0.3699 -2.6874 -3.1540 H 0 0 0 0 0 0 -0.9486 -1.5463 -3.2462 H 0 0 0 0 0 0 -1.2817 -3.0070 -1.2986 H 0 0 0 0 0 0 0.3635 -3.2020 0.5326 H 0 0 0 0 0 0 1.0443 -3.7431 -0.9932 H 0 0 0 0 0 0 1.4887 -2.1670 -0.3445 H 0 0 0 0 0 0 -0.2929 -0.3034 -0.2925 H 0 0 0 0 0 0 -1.3206 -1.3797 0.6035 H 0 0 0 0 0 0 -4.6717 0.3956 0.7027 H 0 0 0 0 0 0 -3.3100 -0.2160 1.6064 H 0 0 0 0 0 0 -2.8636 2.0123 2.5845 H 0 0 0 0 0 0 -5.7225 2.3476 1.5686 H 0 0 0 0 0 0 -3.1110 3.4830 4.1433 H 0 0 0 0 0 0 -3.4270 5.4363 5.6055 H 0 0 0 0 0 0 -5.4815 6.8278 5.4215 H 0 0 0 0 0 0 -7.2269 6.2439 3.7455 H 0 0 0 0 0 0 -6.9232 4.2871 2.2629 H 0 0 0 0 0 0 -2.1924 3.5126 -0.1374 H 0 0 0 0 0 0 -2.7983 5.0192 -1.5757 H 0 0 0 0 0 0 -4.2356 -0.2801 -2.7988 H 0 0 0 0 0 0 -7.2252 -1.4332 -4.3569 H 0 0 0 0 0 0 -9.5564 -0.8295 -3.7738 H 0 0 0 0 0 0 -10.2630 -0.7243 -1.3874 H 0 0 0 0 0 0 -8.6190 -1.2289 0.4156 H 0 0 0 0 0 0 -6.2866 -1.8386 -0.1634 H 0 0 0 0 0 0 -5.7641 -4.8158 -1.8989 H 0 0 0 0 0 0 -4.4840 -5.6372 -2.8369 H 0 0 0 0 0 0 -4.0479 -4.4728 -1.5597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC03820344 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > -46.6694 > 7.12218e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 $$$$ ZINC03820345 3D Structure written by MMmdl. 66 66 0 0 1 0 999 V2000 -4.2405 -2.7653 1.5270 C 0 0 0 0 0 0 -3.1238 -1.8397 1.0185 C 0 0 0 0 0 0 -3.7241 -0.7716 0.0861 C 0 0 0 0 0 0 -2.3262 -1.2244 2.1998 C 0 0 0 0 0 0 -0.7799 -1.1465 2.0060 C 0 0 2 0 0 0 -0.4273 -2.1550 1.7814 H 0 0 0 0 0 0 -0.0063 -0.6559 3.2757 C 0 0 2 0 0 0 -0.3537 0.3559 3.4925 H 0 0 0 0 0 0 1.5382 -0.6040 3.0832 C 0 0 0 0 0 0 2.2560 0.1088 4.2157 C 0 0 0 0 0 0 2.9713 -0.5169 5.1673 C 0 0 0 0 0 0 3.6844 0.1223 6.2857 C 0 0 0 0 0 0 3.8537 1.5237 6.3790 C 0 0 0 0 0 0 4.5250 2.0917 7.4798 C 0 0 0 0 0 0 5.0288 1.2664 8.5023 C 0 0 0 0 0 0 4.8598 -0.1283 8.4219 C 0 0 0 0 0 0 4.1897 -0.6945 7.3200 C 0 0 0 0 0 0 -0.3193 -1.5381 4.4974 C 0 0 0 0 0 0 -0.2462 -2.7627 4.3968 O 0 0 0 0 0 0 -0.6228 -0.9069 5.6419 N 0 0 0 0 0 0 -0.3026 -1.6278 6.8228 O 0 0 0 0 0 0 -0.4542 -0.2480 0.8075 C 0 0 0 0 0 0 -0.6998 0.9578 0.8585 O 0 0 0 0 0 0 0.0972 -0.8416 -0.2584 N 0 0 0 0 0 0 0.5528 -0.1264 -1.3902 N 0 0 1 0 0 0 -0.4895 0.4120 -2.2827 C 0 0 0 0 0 0 -1.2857 -0.7143 -2.9755 C 0 0 0 0 0 0 -2.4884 -0.1408 -3.7381 C 0 0 0 0 0 0 -0.3957 -1.5449 -3.9154 C 0 0 0 0 0 0 2.1339 0.5525 -1.3599 S 0 0 0 0 0 0 2.9742 -0.3581 -0.5713 O 0 0 0 0 0 0 2.4927 0.9017 -2.7399 O 0 0 0 0 0 0 1.9256 2.0930 -0.4238 C 0 0 0 0 0 0 -4.9604 -2.2223 2.1406 H 0 0 0 0 0 0 -4.7861 -3.2196 0.6992 H 0 0 0 0 0 0 -3.8360 -3.5787 2.1311 H 0 0 0 0 0 0 -2.4504 -2.4643 0.4295 H 0 0 0 0 0 0 -4.2531 -1.2325 -0.7487 H 0 0 0 0 0 0 -4.4362 -0.1384 0.6164 H 0 0 0 0 0 0 -2.9656 -0.1183 -0.3412 H 0 0 0 0 0 0 -2.5336 -1.8331 3.0792 H 0 0 0 0 0 0 -2.7226 -0.2378 2.4457 H 0 0 0 0 0 0 1.9315 -1.6180 2.9847 H 0 0 0 0 0 0 1.8255 -0.0872 2.1686 H 0 0 0 0 0 0 2.1523 1.1829 4.2243 H 0 0 0 0 0 0 3.0404 -1.5955 5.1212 H 0 0 0 0 0 0 3.4855 2.1814 5.6072 H 0 0 0 0 0 0 4.6557 3.1625 7.5382 H 0 0 0 0 0 0 5.5445 1.7016 9.3462 H 0 0 0 0 0 0 5.2432 -0.7659 9.2053 H 0 0 0 0 0 0 4.0620 -1.7668 7.2745 H 0 0 0 0 0 0 -0.4349 0.0769 5.7687 H 0 0 0 0 0 0 -0.7522 -1.1650 7.5127 H 0 0 0 0 0 0 0.3840 -1.8085 -0.2250 H 0 0 0 0 0 0 -1.1487 1.0697 -1.7154 H 0 0 0 0 0 0 -0.0236 1.0434 -3.0405 H 0 0 0 0 0 0 -1.6845 -1.3828 -2.2114 H 0 0 0 0 0 0 -2.1711 0.5409 -4.5281 H 0 0 0 0 0 0 -3.0767 -0.9342 -4.2002 H 0 0 0 0 0 0 -3.1521 0.4094 -3.0701 H 0 0 0 0 0 0 0.4273 -2.0130 -3.3743 H 0 0 0 0 0 0 -0.9631 -2.3423 -4.3958 H 0 0 0 0 0 0 0.0398 -0.9258 -4.7005 H 0 0 0 0 0 0 1.6752 1.8529 0.6054 H 0 0 0 0 0 0 2.8619 2.6438 -0.4582 H 0 0 0 0 0 0 1.1251 2.6748 -0.8729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 M END > ZINC03820345 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > -53.6834 > 8.89203e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 25_R_30_24_26 $$$$ ZINC03820514 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.1064 9.7062 -8.8585 C 0 0 0 0 0 0 5.3339 10.0350 -8.2234 O 0 0 0 0 0 0 6.0604 9.0229 -7.6393 C 0 0 0 0 0 0 7.3174 9.3724 -7.1051 C 0 0 0 0 0 0 8.1347 8.4052 -6.4885 C 0 0 0 0 0 0 7.6893 7.0729 -6.3971 C 0 0 0 0 0 0 6.4350 6.7071 -6.9247 C 0 0 0 0 0 0 5.6232 7.6772 -7.5466 C 0 0 0 0 0 0 8.6945 5.8346 -5.5652 S 0 0 0 0 0 0 10.1134 6.1857 -5.7315 O 0 0 0 0 0 0 8.2244 4.5090 -5.9937 O 0 0 0 0 0 0 8.2846 5.9496 -3.7524 C 0 0 0 0 0 0 9.0155 4.7899 -3.0378 C 0 0 0 0 0 0 8.5392 4.5859 -1.5871 C 0 0 0 0 0 0 6.2851 5.4255 -2.1530 C 0 0 0 0 0 0 6.7517 5.7376 -3.5931 C 0 0 0 0 0 0 6.6214 3.9848 -0.1600 C 0 0 0 0 0 0 5.2373 3.3656 -0.1841 C 0 0 0 0 0 0 5.0678 2.0316 -0.6063 C 0 0 0 0 0 0 3.7805 1.4631 -0.6431 C 0 0 0 0 0 0 2.6368 2.2005 -0.2552 C 0 0 0 0 0 0 2.8266 3.5354 0.1719 C 0 0 0 0 0 0 4.1098 4.1156 0.2096 C 0 0 0 0 0 0 1.2862 1.5890 -0.2922 C 0 0 0 0 0 0 0.1135 2.3506 -0.4756 C 0 0 0 0 0 0 -1.1312 1.6979 -0.4906 C 0 0 0 0 0 0 -1.1627 0.3052 -0.3239 C 0 0 0 0 0 0 0.0523 -0.3753 -0.1516 C 0 0 0 0 0 0 1.2461 0.2483 -0.1404 N 0 0 0 0 0 0 8.7594 7.2936 -3.1537 C 0 0 0 0 0 0 8.0766 7.8087 -2.2700 O 0 0 0 0 0 0 9.9075 7.8407 -3.5827 N 0 0 0 0 0 0 9.9344 9.2560 -3.5341 O 0 0 0 0 0 0 3.6805 10.6051 -9.3044 H 0 0 0 0 0 0 4.2526 8.9797 -9.6590 H 0 0 0 0 0 0 3.3794 9.3174 -8.1444 H 0 0 0 0 0 0 7.6573 10.3962 -7.1768 H 0 0 0 0 0 0 9.0988 8.6900 -6.0961 H 0 0 0 0 0 0 6.1025 5.6809 -6.8665 H 0 0 0 0 0 0 4.6709 7.3662 -7.9495 H 0 0 0 0 0 0 10.0939 4.9626 -3.0519 H 0 0 0 0 0 0 8.8722 3.8630 -3.5958 H 0 0 0 0 0 0 8.7876 5.4520 -0.9697 H 0 0 0 0 0 0 9.0787 3.7398 -1.1574 H 0 0 0 0 0 0 5.2312 5.1467 -2.1954 H 0 0 0 0 0 0 6.3225 6.3112 -1.5183 H 0 0 0 0 0 0 6.2151 6.6170 -3.9551 H 0 0 0 0 0 0 6.4302 4.9195 -4.2393 H 0 0 0 0 0 0 6.6356 4.8684 0.4818 H 0 0 0 0 0 0 7.2999 3.2614 0.2966 H 0 0 0 0 0 0 5.9116 1.4202 -0.8940 H 0 0 0 0 0 0 3.6633 0.4364 -0.9636 H 0 0 0 0 0 0 1.9778 4.1196 0.4977 H 0 0 0 0 0 0 4.2115 5.1353 0.5553 H 0 0 0 0 0 0 0.1537 3.4199 -0.6120 H 0 0 0 0 0 0 -2.0458 2.2560 -0.6291 H 0 0 0 0 0 0 -2.0984 -0.2350 -0.3278 H 0 0 0 0 0 0 0.0677 -1.4475 -0.0221 H 0 0 0 0 0 0 10.4106 7.5011 -4.4038 H 0 0 0 0 0 0 10.8458 9.4847 -3.6535 H 0 0 0 0 0 0 7.0764 4.3274 -1.5314 N 0 3 0 0 0 0 6.9016 3.4999 -2.0851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 61 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 61 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 61 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03820514 > -17.1667 > 5.78187e-05 > 1 $$$$ ZINC03820719 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.3653 -1.6586 -3.5027 C 0 0 0 0 0 0 -0.7070 -2.2355 -2.1184 C 0 0 0 0 0 0 0.5141 -2.9547 -1.5261 C 0 0 0 0 0 0 -1.2273 -1.1601 -1.1328 C 0 0 0 0 0 0 -2.5483 -0.4393 -1.5256 C 0 0 2 0 0 0 -2.3855 -0.0366 -2.5260 H 0 0 0 0 0 0 -2.8472 0.7652 -0.5683 C 0 0 2 0 0 0 -1.8786 1.1316 -0.2279 H 0 0 0 0 0 0 -3.6452 0.3971 0.7120 C 0 0 0 0 0 0 -3.6113 1.4644 1.8208 C 0 0 0 0 0 0 -4.3784 1.0276 3.0761 C 0 0 0 0 0 0 -4.3405 2.0935 4.1536 C 0 0 0 0 0 0 -3.3148 2.0874 5.1220 C 0 0 0 0 0 0 -3.2767 3.0832 6.1175 C 0 0 0 0 0 0 -4.2627 4.0884 6.1472 C 0 0 0 0 0 0 -5.2870 4.0978 5.1807 C 0 0 0 0 0 0 -5.3258 3.1024 4.1850 C 0 0 0 0 0 0 -3.4899 1.9389 -1.3355 C 0 0 0 0 0 0 -4.3483 1.7226 -2.1932 O 0 0 0 0 0 0 -3.0082 3.1648 -1.0800 N 0 0 0 0 0 0 -3.0425 4.0600 -2.1811 O 0 0 0 0 0 0 -3.7373 -1.4166 -1.6426 C 0 0 0 0 0 0 -3.7420 -2.4867 -1.0329 O 0 0 0 0 0 0 -4.7533 -1.0316 -2.4225 N 0 0 0 0 0 0 -5.9299 -1.8095 -2.5385 N 0 0 0 0 0 0 -6.9125 -1.5795 -1.6216 C 0 0 0 0 0 0 -6.8676 -0.7177 -0.7385 O 0 0 0 0 0 0 -8.0763 -2.4571 -1.7912 C 0 0 0 0 0 0 -8.1657 -3.3891 -2.7677 C 0 0 0 0 0 0 -9.3708 -4.1439 -2.7708 C 0 0 0 0 0 0 -10.1975 -3.7393 -1.7466 C 0 0 0 0 0 0 -9.4950 -2.4393 -0.7879 S 0 0 0 0 0 0 -7.0750 -3.5010 -3.6563 N 0 0 0 0 0 0 -7.1086 -4.1812 -4.3999 H 0 0 0 0 0 0 -5.9692 -2.7239 -3.5620 C 0 0 0 0 0 0 -5.0686 -2.8465 -4.3921 O 0 0 0 0 0 0 0.3569 -0.8449 -3.4313 H 0 0 0 0 0 0 0.0633 -2.4249 -4.1494 H 0 0 0 0 0 0 -1.2508 -1.2810 -4.0137 H 0 0 0 0 0 0 -1.4772 -2.9955 -2.2580 H 0 0 0 0 0 0 0.2711 -3.4178 -0.5690 H 0 0 0 0 0 0 0.8642 -3.7472 -2.1883 H 0 0 0 0 0 0 1.3442 -2.2668 -1.3627 H 0 0 0 0 0 0 -0.4383 -0.4192 -1.0021 H 0 0 0 0 0 0 -1.3620 -1.6168 -0.1506 H 0 0 0 0 0 0 -4.6867 0.1960 0.4559 H 0 0 0 0 0 0 -3.2535 -0.5358 1.1202 H 0 0 0 0 0 0 -2.5775 1.6828 2.0911 H 0 0 0 0 0 0 -4.0452 2.3967 1.4579 H 0 0 0 0 0 0 -5.4179 0.8098 2.8249 H 0 0 0 0 0 0 -3.9609 0.1009 3.4722 H 0 0 0 0 0 0 -2.5551 1.3192 5.1051 H 0 0 0 0 0 0 -2.4917 3.0747 6.8596 H 0 0 0 0 0 0 -4.2344 4.8510 6.9120 H 0 0 0 0 0 0 -6.0447 4.8676 5.2034 H 0 0 0 0 0 0 -6.1142 3.1151 3.4458 H 0 0 0 0 0 0 -2.1771 3.3168 -0.5267 H 0 0 0 0 0 0 -2.9212 4.9144 -1.7955 H 0 0 0 0 0 0 -4.8625 -0.0925 -2.7892 H 0 0 0 0 0 0 -9.5885 -4.9237 -3.4870 H 0 0 0 0 0 0 -11.1758 -4.1205 -1.4897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 35 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 M END > ZINC03820719 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > -27.3961 > 9.06686e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 $$$$ ZINC03820759 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.8268 1.4008 -4.5887 C 0 0 0 0 0 0 -0.4703 2.0808 -4.3154 C 0 0 0 0 0 0 -0.6283 3.6135 -4.4218 C 0 0 0 0 0 0 0.5588 1.6281 -5.3909 C 0 0 0 0 0 0 0.9791 0.2292 -5.2883 N 0 0 0 0 0 0 1.9275 -0.2401 -4.4674 C 0 0 0 0 0 0 2.3767 0.4590 -3.5580 O 0 0 0 0 0 0 2.3949 -1.6819 -4.6772 C 0 0 0 0 0 0 1.5163 -2.3216 -5.6013 O 0 0 0 0 0 0 1.7656 -3.6358 -5.9268 C 0 0 0 0 0 0 2.8329 -4.4011 -5.3956 C 0 0 0 0 0 0 3.0070 -5.7413 -5.7877 C 0 0 0 0 0 0 2.1391 -6.3555 -6.7088 C 0 0 0 0 0 0 1.0732 -5.5845 -7.2385 C 0 0 0 0 0 0 0.8908 -4.2412 -6.8500 C 0 0 0 0 0 0 0.1990 -6.1887 -8.1627 C 0 0 0 0 0 0 0.4176 -7.5306 -8.5218 C 0 0 0 0 0 0 1.5002 -8.2135 -7.9428 C 0 0 0 0 0 0 1.7311 -9.5100 -8.2738 O 0 0 0 0 0 0 2.3346 -7.6394 -7.0617 N 0 0 0 0 0 0 1.1255 -9.8548 -8.9072 H 0 0 0 0 0 0 -0.5016 2.3535 -1.7670 C 0 0 0 0 0 0 -0.2269 1.4425 -0.5632 C 0 0 1 0 0 0 0.8469 1.3973 -0.3651 H 0 0 0 0 0 0 -0.9684 1.8675 0.7132 C 0 0 0 0 0 0 -0.4569 1.0451 1.7484 O 0 0 0 0 0 0 -0.9595 1.1785 3.0280 C 0 0 0 0 0 0 -1.9174 2.1598 3.3917 C 0 0 0 0 0 0 -2.3872 2.2454 4.7166 C 0 0 0 0 0 0 -1.9096 1.3560 5.6957 C 0 0 0 0 0 0 -0.9599 0.3780 5.3481 C 0 0 0 0 0 0 -0.4855 0.2868 4.0230 C 0 0 0 0 0 0 0.4929 -0.7405 3.6914 C 0 0 0 0 0 0 1.2689 -1.5555 3.4216 N 0 0 0 0 0 0 -0.6850 0.1574 -0.9476 O 0 0 0 0 0 0 -2.5946 1.7119 -3.8794 H 0 0 0 0 0 0 -2.1988 1.6467 -5.5849 H 0 0 0 0 0 0 -1.7555 0.3131 -4.5347 H 0 0 0 0 0 0 0.3001 4.1357 -4.1845 H 0 0 0 0 0 0 -0.9066 3.9073 -5.4356 H 0 0 0 0 0 0 -1.4073 4.0029 -3.7654 H 0 0 0 0 0 0 0.1512 1.7851 -6.3914 H 0 0 0 0 0 0 1.4521 2.2563 -5.3460 H 0 0 0 0 0 0 0.6720 -0.4295 -5.9971 H 0 0 0 0 0 0 3.4171 -1.6664 -5.0589 H 0 0 0 0 0 0 2.3887 -2.1972 -3.7153 H 0 0 0 0 0 0 3.5359 -3.9921 -4.6863 H 0 0 0 0 0 0 3.8193 -6.3272 -5.3847 H 0 0 0 0 0 0 0.0745 -3.6692 -7.2632 H 0 0 0 0 0 0 -0.6252 -5.6389 -8.5918 H 0 0 0 0 0 0 -0.2413 -8.0132 -9.2291 H 0 0 0 0 0 0 -1.5767 2.5134 -1.8616 H 0 0 0 0 0 0 -0.0311 3.3296 -1.6397 H 0 0 0 0 0 0 -0.7553 2.9144 0.9364 H 0 0 0 0 0 0 -2.0483 1.7500 0.6027 H 0 0 0 0 0 0 -2.3116 2.8652 2.6770 H 0 0 0 0 0 0 -3.1167 2.9967 4.9855 H 0 0 0 0 0 0 -2.2710 1.4231 6.7127 H 0 0 0 0 0 0 -0.5959 -0.3048 6.1037 H 0 0 0 0 0 0 -0.6386 -0.4025 -0.1751 H 0 0 0 0 0 0 0.0105 1.6715 -2.9720 N 0 3 0 0 0 0 1.0280 1.6433 -2.9721 H 0 0 0 0 0 0 -0.2545 0.7039 -2.8092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 61 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 17 2 0 0 0 17 51 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 3 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03820759 > 23_S_35_25_22_24 > -38.1718 > 0.000106707 > 1 > 23_S_35_25_22_24 $$$$ ZINC03820759 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.8268 1.4008 -4.5887 C 0 0 0 0 0 0 -0.4703 2.0808 -4.3154 C 0 0 0 0 0 0 -0.6283 3.6135 -4.4218 C 0 0 0 0 0 0 0.5588 1.6281 -5.3909 C 0 0 0 0 0 0 0.9791 0.2292 -5.2883 N 0 0 0 0 0 0 1.9275 -0.2401 -4.4674 C 0 0 0 0 0 0 2.3767 0.4590 -3.5580 O 0 0 0 0 0 0 2.3949 -1.6819 -4.6772 C 0 0 0 0 0 0 1.5163 -2.3216 -5.6013 O 0 0 0 0 0 0 1.7656 -3.6358 -5.9268 C 0 0 0 0 0 0 2.8329 -4.4011 -5.3956 C 0 0 0 0 0 0 3.0070 -5.7413 -5.7877 C 0 0 0 0 0 0 2.1391 -6.3555 -6.7088 C 0 0 0 0 0 0 1.0732 -5.5845 -7.2385 C 0 0 0 0 0 0 0.8908 -4.2412 -6.8500 C 0 0 0 0 0 0 0.1990 -6.1887 -8.1627 C 0 0 0 0 0 0 0.4176 -7.5306 -8.5218 C 0 0 0 0 0 0 1.5002 -8.2135 -7.9428 C 0 0 0 0 0 0 1.7311 -9.5100 -8.2738 O 0 0 0 0 0 0 2.3346 -7.6394 -7.0617 N 0 0 0 0 0 0 1.1255 -9.8548 -8.9072 H 0 0 0 0 0 0 -0.5016 2.3535 -1.7670 C 0 0 0 0 0 0 -0.2269 1.4425 -0.5632 C 0 0 1 0 0 0 0.8469 1.3973 -0.3651 H 0 0 0 0 0 0 -0.9684 1.8675 0.7132 C 0 0 0 0 0 0 -0.4569 1.0451 1.7484 O 0 0 0 0 0 0 -0.9595 1.1785 3.0280 C 0 0 0 0 0 0 -1.9174 2.1598 3.3917 C 0 0 0 0 0 0 -2.3872 2.2454 4.7166 C 0 0 0 0 0 0 -1.9096 1.3560 5.6957 C 0 0 0 0 0 0 -0.9599 0.3780 5.3481 C 0 0 0 0 0 0 -0.4855 0.2868 4.0230 C 0 0 0 0 0 0 0.4929 -0.7405 3.6914 C 0 0 0 0 0 0 1.2689 -1.5555 3.4216 N 0 0 0 0 0 0 -0.6850 0.1574 -0.9476 O 0 0 0 0 0 0 -2.5946 1.7119 -3.8794 H 0 0 0 0 0 0 -2.1988 1.6467 -5.5849 H 0 0 0 0 0 0 -1.7555 0.3131 -4.5347 H 0 0 0 0 0 0 0.3001 4.1357 -4.1845 H 0 0 0 0 0 0 -0.9066 3.9073 -5.4356 H 0 0 0 0 0 0 -1.4073 4.0029 -3.7654 H 0 0 0 0 0 0 0.1512 1.7851 -6.3914 H 0 0 0 0 0 0 1.4521 2.2563 -5.3460 H 0 0 0 0 0 0 0.6720 -0.4295 -5.9971 H 0 0 0 0 0 0 3.4171 -1.6664 -5.0589 H 0 0 0 0 0 0 2.3887 -2.1972 -3.7153 H 0 0 0 0 0 0 3.5359 -3.9921 -4.6863 H 0 0 0 0 0 0 3.8193 -6.3272 -5.3847 H 0 0 0 0 0 0 0.0745 -3.6692 -7.2632 H 0 0 0 0 0 0 -0.6252 -5.6389 -8.5918 H 0 0 0 0 0 0 -0.2413 -8.0132 -9.2291 H 0 0 0 0 0 0 -1.5767 2.5134 -1.8616 H 0 0 0 0 0 0 -0.0311 3.3296 -1.6397 H 0 0 0 0 0 0 -0.7553 2.9144 0.9364 H 0 0 0 0 0 0 -2.0483 1.7500 0.6027 H 0 0 0 0 0 0 -2.3116 2.8652 2.6770 H 0 0 0 0 0 0 -3.1167 2.9967 4.9855 H 0 0 0 0 0 0 -2.2710 1.4231 6.7127 H 0 0 0 0 0 0 -0.5959 -0.3048 6.1037 H 0 0 0 0 0 0 -0.6386 -0.4025 -0.1751 H 0 0 0 0 0 0 0.0105 1.6715 -2.9720 N 0 3 0 0 0 0 1.0280 1.6433 -2.9721 H 0 0 0 0 0 0 -0.2545 0.7039 -2.8092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 61 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 17 2 0 0 0 17 51 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 3 0 0 0 35 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC03820759 > 23_S_35_25_22_24 > -38.1718 > 0.000106707 > 1 > 23_S_35_25_22_24 $$$$ ZINC03820960 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.8894 3.1626 -1.0201 C 0 0 0 0 0 0 5.6116 2.6293 -0.7652 C 0 0 0 0 0 0 5.2266 2.2726 0.5417 C 0 0 0 0 0 0 6.1553 2.4556 1.5957 C 0 0 0 0 0 0 7.4318 2.9897 1.3337 C 0 0 0 0 0 0 7.8177 3.3541 0.0255 C 0 0 0 0 0 0 9.1512 3.9275 -0.2382 C 0 0 0 0 0 0 9.8947 3.5451 -1.3800 C 0 0 0 0 0 0 11.1690 4.0929 -1.6306 C 0 0 0 0 0 0 11.7131 5.0274 -0.7314 C 0 0 0 0 0 0 10.9862 5.4287 0.4044 C 0 0 0 0 0 0 9.7134 4.8770 0.6473 C 0 0 0 0 0 0 13.3440 5.7078 -1.0264 S 0 0 0 0 0 0 13.5289 5.8503 -2.4770 O 0 0 0 0 0 0 13.5326 6.8795 -0.1621 O 0 0 0 0 0 0 14.4367 4.4656 -0.4790 N 0 0 2 0 0 0 14.8653 3.4487 -1.4765 C 0 0 0 0 0 0 14.0690 2.2112 -1.2674 C 0 0 0 0 0 0 13.4001 1.8532 -0.1438 C 0 0 0 0 0 0 12.8159 0.5881 -0.4306 C 0 0 0 0 0 0 13.1869 0.2885 -1.7149 C 0 0 0 0 0 0 13.9580 1.2805 -2.2479 O 0 0 0 0 0 0 13.3627 2.7463 1.0655 C 0 0 0 0 0 0 14.3826 3.9300 0.9306 C 0 0 2 0 0 0 15.3643 3.4904 1.1126 H 0 0 0 0 0 0 14.2233 4.9356 2.0877 C 0 0 0 0 0 0 13.4119 4.7092 2.9868 O 0 0 0 0 0 0 14.9994 6.0285 2.0559 N 0 0 0 0 0 0 14.5723 7.0918 2.8980 O 0 0 0 0 0 0 3.9561 1.7634 0.7018 O 0 0 0 0 0 0 3.5154 1.4610 2.0176 C 0 0 0 0 0 0 2.0660 0.9721 1.8838 C 0 0 0 0 0 0 0.5516 -0.3767 0.4208 C 0 0 0 0 0 0 0.3975 -1.9029 0.3798 C 0 0 0 0 0 0 1.8276 -2.4347 0.3875 C 0 0 0 0 0 0 2.5773 -1.3890 1.2080 C 0 0 0 0 0 0 7.1517 3.4437 -2.0303 H 0 0 0 0 0 0 4.9215 2.5066 -1.5870 H 0 0 0 0 0 0 5.9269 2.2025 2.6195 H 0 0 0 0 0 0 8.1268 3.1188 2.1516 H 0 0 0 0 0 0 9.4953 2.8165 -2.0702 H 0 0 0 0 0 0 11.7392 3.7941 -2.4986 H 0 0 0 0 0 0 11.4121 6.1484 1.0904 H 0 0 0 0 0 0 9.1670 5.1978 1.5224 H 0 0 0 0 0 0 14.7610 3.8073 -2.4998 H 0 0 0 0 0 0 15.9239 3.2312 -1.3344 H 0 0 0 0 0 0 12.2036 -0.0248 0.2148 H 0 0 0 0 0 0 13.0004 -0.5483 -2.3733 H 0 0 0 0 0 0 13.5900 2.1538 1.9528 H 0 0 0 0 0 0 12.3430 3.1079 1.1935 H 0 0 0 0 0 0 15.3147 6.3884 1.1624 H 0 0 0 0 0 0 15.2704 7.7267 2.8471 H 0 0 0 0 0 0 3.5552 2.3448 2.6572 H 0 0 0 0 0 0 4.1427 0.6882 2.4653 H 0 0 0 0 0 0 1.4489 1.8200 1.5807 H 0 0 0 0 0 0 1.6807 0.6343 2.8474 H 0 0 0 0 0 0 0.3980 0.0561 -0.5693 H 0 0 0 0 0 0 -0.1934 0.0639 1.0867 H 0 0 0 0 0 0 -0.1259 -2.2451 1.2748 H 0 0 0 0 0 0 -0.1757 -2.2472 -0.4829 H 0 0 0 0 0 0 1.9041 -3.4394 0.8073 H 0 0 0 0 0 0 2.2203 -2.4705 -0.6306 H 0 0 0 0 0 0 2.4419 -1.6001 2.2709 H 0 0 0 0 0 0 3.6488 -1.3901 0.9997 H 0 0 0 0 0 0 1.9427 -0.0967 0.8593 N 0 3 0 0 0 0 2.4323 0.2498 0.0414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 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 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03820960 > 24_R_16_26_23_25 > 52.9518 > 6.72088e-05 > 1 > 16_R_13_24_17 > 24_R_16_26_23_25 $$$$ ZINC03820967 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -1.5570 4.3267 -0.8055 C 0 0 0 0 0 0 -0.6804 5.2120 0.0642 C 0 0 0 0 0 0 -0.7620 6.6121 -0.0969 C 0 0 0 0 0 0 0.0457 7.4746 0.6711 C 0 0 0 0 0 0 0.9426 6.9228 1.6082 C 0 0 0 0 0 0 1.0209 5.5291 1.7756 C 0 0 0 0 0 0 0.2141 4.6563 1.0151 C 0 0 0 0 0 0 0.3412 3.2056 1.2354 C 0 0 0 0 0 0 -0.7404 2.4443 1.7229 C 0 0 0 0 0 0 -0.6015 1.0611 1.9394 C 0 0 0 0 0 0 0.6261 0.4231 1.6803 C 0 0 0 0 0 0 1.7291 1.1731 1.2010 C 0 0 0 0 0 0 1.5669 2.5558 0.9810 C 0 0 0 0 0 0 2.9728 0.6444 0.9309 O 0 0 0 0 0 0 3.2058 -0.7199 1.2441 C 0 0 0 0 0 0 4.6847 -0.9687 0.9188 C 0 0 0 0 0 0 5.4952 -0.0201 2.5675 H 0 0 0 0 0 0 6.5056 -0.0541 1.2615 H 0 0 0 0 0 0 -0.0520 8.9841 0.4898 C 0 0 0 0 0 0 1.2866 9.5917 0.0422 C 0 0 0 0 0 0 1.1878 11.1148 -0.1379 C 0 0 0 0 0 0 0.6414 11.7659 1.0691 N 0 0 0 0 0 0 -0.6127 11.2092 1.6093 C 0 0 0 0 0 0 -0.5237 9.6806 1.7761 C 0 0 0 0 0 0 1.4638 13.0784 1.8557 S 0 0 0 0 0 0 2.3884 13.6681 0.8740 O 0 0 0 0 0 0 0.4256 13.9144 2.4733 O 0 0 0 0 0 0 2.4843 12.3129 3.2093 C 0 0 0 0 0 0 1.5540 11.7731 4.3259 C 0 0 0 0 0 0 2.3020 11.4620 5.6359 C 0 0 0 0 0 0 3.0121 12.6127 6.0746 O 0 0 0 0 0 0 4.0022 13.0374 5.1485 C 0 0 0 0 0 0 3.3192 13.4558 3.8367 C 0 0 0 0 0 0 3.4177 11.2331 2.6159 C 0 0 0 0 0 0 3.3987 10.0800 3.0551 O 0 0 0 0 0 0 4.2155 11.5994 1.5971 N 0 0 0 0 0 0 4.6059 10.5503 0.7242 O 0 0 0 0 0 0 -2.4095 3.9591 -0.2345 H 0 0 0 0 0 0 -1.9403 4.8740 -1.6671 H 0 0 0 0 0 0 -0.9966 3.4712 -1.1830 H 0 0 0 0 0 0 -1.4498 7.0274 -0.8196 H 0 0 0 0 0 0 1.5742 7.5653 2.2068 H 0 0 0 0 0 0 1.7067 5.1280 2.5069 H 0 0 0 0 0 0 -1.6836 2.9292 1.9340 H 0 0 0 0 0 0 -1.4430 0.4915 2.3083 H 0 0 0 0 0 0 0.6812 -0.6398 1.8592 H 0 0 0 0 0 0 2.3940 3.1415 0.6069 H 0 0 0 0 0 0 3.0091 -0.9129 2.3006 H 0 0 0 0 0 0 2.5677 -1.3757 0.6486 H 0 0 0 0 0 0 4.9832 -1.9695 1.2351 H 0 0 0 0 0 0 4.8313 -0.9190 -0.1617 H 0 0 0 0 0 0 -0.7883 9.1863 -0.2896 H 0 0 0 0 0 0 2.0651 9.3655 0.7701 H 0 0 0 0 0 0 1.6082 9.1337 -0.8936 H 0 0 0 0 0 0 0.5400 11.3533 -0.9821 H 0 0 0 0 0 0 2.1674 11.5225 -0.3840 H 0 0 0 0 0 0 -1.4259 11.4685 0.9304 H 0 0 0 0 0 0 -0.8527 11.6799 2.5634 H 0 0 0 0 0 0 -1.4974 9.2892 2.0733 H 0 0 0 0 0 0 0.1585 9.4396 2.5892 H 0 0 0 0 0 0 0.7787 12.5070 4.5455 H 0 0 0 0 0 0 1.0327 10.8800 3.9927 H 0 0 0 0 0 0 2.9859 10.6197 5.5274 H 0 0 0 0 0 0 1.5879 11.1793 6.4097 H 0 0 0 0 0 0 4.7388 12.2485 4.9881 H 0 0 0 0 0 0 4.5374 13.8855 5.5765 H 0 0 0 0 0 0 4.0634 13.8326 3.1345 H 0 0 0 0 0 0 2.6642 14.3035 4.0442 H 0 0 0 0 0 0 4.0482 12.4556 1.0749 H 0 0 0 0 0 0 5.3024 10.9272 0.2074 H 0 0 0 0 0 0 5.5459 0.0493 1.5608 N 0 3 0 0 0 0 5.2057 0.9633 1.2850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 16 71 1 0 0 0 17 71 1 0 0 0 18 71 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 33 68 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03820967 > 9.68964 > 7.98464e-05 > 1 $$$$ ZINC03821396 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -3.5176 3.1396 3.2501 C 0 0 0 0 0 0 -2.0933 3.1958 2.6856 C 0 0 0 0 0 0 -1.9331 2.3773 1.4007 C 0 0 0 0 0 0 -0.5867 2.4928 0.9675 O 0 0 0 0 0 0 -0.2783 1.7603 -0.2085 C 0 0 0 0 0 0 -0.7197 2.5316 -1.4633 C 0 0 0 0 0 0 -0.2618 1.8202 -2.7463 C 0 0 0 0 0 0 1.2748 1.6112 -2.7968 C 0 0 0 0 0 0 1.6965 0.8432 -1.5154 C 0 0 0 0 0 0 1.2415 1.5569 -0.2320 C 0 0 0 0 0 0 1.7435 0.8945 -4.1083 C 0 0 2 0 0 0 1.4047 -0.1367 -4.0072 H 0 0 0 0 0 0 3.2752 0.7704 -4.2548 C 0 0 0 0 0 0 4.0298 1.4228 -3.5335 O 0 0 0 0 0 0 3.7050 -0.0288 -5.2428 N 0 0 0 0 0 0 4.9998 0.2683 -5.7463 O 0 0 0 0 0 0 1.0699 1.4560 -5.3096 N 0 0 1 0 0 0 1.3663 2.8434 -5.7325 C 0 0 0 0 0 0 2.6335 3.0067 -6.5577 C 0 0 0 0 0 0 3.7967 3.5479 -5.9821 C 0 0 0 0 0 0 4.9608 3.6412 -6.7635 C 0 0 0 0 0 0 5.0092 3.2726 -8.0583 N 0 0 0 0 0 0 3.8919 2.7670 -8.6115 C 0 0 0 0 0 0 2.6865 2.6118 -7.9071 C 0 0 0 0 0 0 0.3610 0.3574 -6.4290 S 0 0 0 0 0 0 -0.1697 1.1339 -7.5571 O 0 0 0 0 0 0 1.3420 -0.7190 -6.6397 O 0 0 0 0 0 0 -1.0393 -0.2777 -5.5095 C 0 0 0 0 0 0 -0.9685 -1.5444 -4.8996 C 0 0 0 0 0 0 -2.0595 -2.0181 -4.1430 C 0 0 0 0 0 0 -3.2276 -1.2262 -3.9967 C 0 0 0 0 0 0 -3.2837 0.0355 -4.6247 C 0 0 0 0 0 0 -2.1960 0.5124 -5.3821 C 0 0 0 0 0 0 -4.3341 -1.6054 -3.2710 O 0 0 0 0 0 0 -4.3217 -2.8783 -2.6408 C 0 0 0 0 0 0 -4.2410 3.5328 2.5352 H 0 0 0 0 0 0 -3.8058 2.1161 3.4919 H 0 0 0 0 0 0 -3.5971 3.7312 4.1624 H 0 0 0 0 0 0 -1.3902 2.8316 3.4355 H 0 0 0 0 0 0 -1.8209 4.2333 2.4885 H 0 0 0 0 0 0 -2.6194 2.7454 0.6379 H 0 0 0 0 0 0 -2.1780 1.3311 1.5908 H 0 0 0 0 0 0 -0.7593 0.7805 -0.1805 H 0 0 0 0 0 0 -1.8033 2.6430 -1.4829 H 0 0 0 0 0 0 -0.3064 3.5408 -1.4353 H 0 0 0 0 0 0 -0.6037 2.4102 -3.5959 H 0 0 0 0 0 0 -0.7654 0.8558 -2.8160 H 0 0 0 0 0 0 1.7491 2.5934 -2.7576 H 0 0 0 0 0 0 2.7782 0.7213 -1.4652 H 0 0 0 0 0 0 1.2802 -0.1646 -1.5328 H 0 0 0 0 0 0 1.7437 2.5222 -0.1535 H 0 0 0 0 0 0 1.5489 0.9815 0.6418 H 0 0 0 0 0 0 3.0783 -0.3267 -5.9878 H 0 0 0 0 0 0 5.1911 -0.4416 -6.3394 H 0 0 0 0 0 0 0.5281 3.2265 -6.3156 H 0 0 0 0 0 0 1.4244 3.4917 -4.8589 H 0 0 0 0 0 0 3.8270 3.8443 -4.9434 H 0 0 0 0 0 0 5.8746 4.0308 -6.3400 H 0 0 0 0 0 0 3.9600 2.4759 -9.6493 H 0 0 0 0 0 0 1.8268 2.2002 -8.4124 H 0 0 0 0 0 0 -0.0778 -2.1454 -5.0103 H 0 0 0 0 0 0 -1.9753 -2.9916 -3.6843 H 0 0 0 0 0 0 -4.1720 0.6421 -4.5212 H 0 0 0 0 0 0 -2.2377 1.4808 -5.8593 H 0 0 0 0 0 0 -3.5219 -2.9503 -1.9027 H 0 0 0 0 0 0 -5.2661 -3.0298 -2.1181 H 0 0 0 0 0 0 -4.2162 -3.6833 -3.3694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M END > ZINC03821396 > 11_R_17_13_8_12 > -46.6972 > 7.94514e-05 > 1 > 11_R_17_13_8_12 > 17_R_25_11_18 $$$$ ZINC03822342 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.0453 1.2141 4.3186 C 0 0 0 0 0 0 1.1907 -0.3455 3.3982 S 0 0 0 0 0 0 0.2789 -1.3428 3.9720 O 0 0 0 0 0 0 2.6069 -0.6611 3.1729 O 0 0 0 0 0 0 0.5517 0.0287 1.8510 N 0 0 0 0 0 0 0.5712 -0.7338 0.7513 C 0 0 0 0 0 0 0.7219 -2.1328 0.8146 C 0 0 0 0 0 0 0.7834 -2.8982 -0.3661 C 0 0 0 0 0 0 0.6753 -2.2506 -1.6190 C 0 0 0 0 0 0 0.5042 -0.8519 -1.6822 C 0 0 0 0 0 0 0.4555 -0.0929 -0.4958 C 0 0 0 0 0 0 0.3113 1.2664 -0.5316 O 0 0 0 0 0 0 0.9973 -4.3957 -0.2477 C 0 0 2 0 0 0 0.3911 -4.7521 0.5886 H 0 0 0 0 0 0 2.4771 -4.7307 -0.0016 C 0 0 0 0 0 0 4.0674 -6.6558 -0.0368 C 0 0 0 0 0 0 4.1411 -8.1752 -0.2319 C 0 0 0 0 0 0 3.4152 -8.4575 -1.4183 O 0 0 0 0 0 0 3.3080 -9.7717 -1.8199 C 0 0 0 0 0 0 3.8689 -10.8696 -1.1207 C 0 0 0 0 0 0 3.7018 -12.1820 -1.6025 C 0 0 0 0 0 0 2.9786 -12.4403 -2.7871 C 0 0 0 0 0 0 2.6303 -13.6220 -3.5329 C 0 0 0 0 0 0 2.8671 -15.0083 -3.3848 C 0 0 0 0 0 0 2.3711 -15.9334 -4.3243 C 0 0 0 0 0 0 1.6275 -15.4851 -5.4319 C 0 0 0 0 0 0 1.3792 -14.1105 -5.6009 C 0 0 0 0 0 0 1.8755 -13.1869 -4.6603 C 0 0 0 0 0 0 1.7612 -11.8016 -4.6167 N 0 0 0 0 0 0 1.2795 -11.2396 -5.3028 H 0 0 0 0 0 0 2.4225 -11.3317 -3.4852 C 0 0 0 0 0 0 2.5867 -10.0180 -3.0052 C 0 0 0 0 0 0 0.6018 -5.1187 -1.3972 O 0 0 0 0 0 0 -0.0016 1.5066 4.3714 H 0 0 0 0 0 0 1.4229 1.0484 5.3263 H 0 0 0 0 0 0 1.6412 1.9838 3.8330 H 0 0 0 0 0 0 0.4659 1.0042 1.6002 H 0 0 0 0 0 0 0.8041 -2.6183 1.7764 H 0 0 0 0 0 0 0.7307 -2.8120 -2.5413 H 0 0 0 0 0 0 0.4234 -0.3699 -2.6459 H 0 0 0 0 0 0 0.2136 1.6203 -1.4033 H 0 0 0 0 0 0 3.0884 -4.2693 -0.7799 H 0 0 0 0 0 0 2.8152 -4.3261 0.9544 H 0 0 0 0 0 0 4.6133 -6.1650 -0.8447 H 0 0 0 0 0 0 4.5538 -6.3718 0.8979 H 0 0 0 0 0 0 5.1808 -8.4944 -0.3256 H 0 0 0 0 0 0 3.6988 -8.6895 0.6233 H 0 0 0 0 0 0 4.4366 -10.7481 -0.2113 H 0 0 0 0 0 0 4.1336 -13.0123 -1.0627 H 0 0 0 0 0 0 3.4373 -15.3626 -2.5391 H 0 0 0 0 0 0 2.5625 -16.9890 -4.1950 H 0 0 0 0 0 0 1.2486 -16.1964 -6.1519 H 0 0 0 0 0 0 0.8088 -13.7714 -6.4531 H 0 0 0 0 0 0 2.1568 -9.1940 -3.5550 H 0 0 0 0 0 0 -0.2870 -4.8580 -1.6163 H 0 0 0 0 0 0 2.6601 -6.1940 -0.0414 N 0 3 0 0 0 0 2.2163 -6.4762 -0.9125 H 0 0 0 0 0 0 2.1345 -6.6184 0.7079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03822342 > 13_R_33_15_8_14 > -57.2131 > 5.71212e-05 > 1 > 13_R_33_15_8_14 $$$$ ZINC03825961 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.1179 2.6225 -0.6463 C 0 0 0 0 0 0 -2.3467 2.7376 0.7555 O 0 0 0 0 0 0 -3.0158 1.7129 1.3895 C 0 0 0 0 0 0 -3.7823 0.7507 0.6865 C 0 0 0 0 0 0 -4.4438 -0.2787 1.3754 C 0 0 0 0 0 0 -4.3460 -0.3563 2.7722 C 0 0 0 0 0 0 -3.5902 0.5986 3.4741 C 0 0 0 0 0 0 -2.9090 1.6500 2.8043 C 0 0 0 0 0 0 -2.1076 2.6769 3.5514 C 0 0 2 0 0 0 -1.6062 3.3895 2.8971 H 0 0 0 0 0 0 -1.0511 1.9240 4.3778 C 0 0 0 0 0 0 -1.2610 1.8328 5.5895 O 0 0 0 0 0 0 0.0441 1.4149 3.7789 N 0 0 0 0 0 0 0.3582 1.5030 2.3522 C 0 0 0 0 0 0 1.6661 0.7320 2.1756 C 0 0 2 0 0 0 2.4717 1.4473 2.3531 H 0 0 0 0 0 0 1.8941 0.1362 0.7765 C 0 0 0 0 0 0 1.0427 -1.1210 0.5236 C 0 0 2 0 0 0 -0.0106 -0.8476 0.5882 H 0 0 0 0 0 0 1.3421 -2.1695 1.6147 C 0 0 0 0 0 0 1.0181 -1.6566 3.0467 C 0 0 2 0 0 0 1.6908 -0.2685 3.3409 C 0 0 2 0 0 0 2.7337 -0.4321 3.6092 H 0 0 0 0 0 0 0.9982 0.5339 4.4584 C 0 0 0 0 0 0 1.4084 -2.6929 4.1248 C 0 0 0 0 0 0 0.4159 -3.1958 5.0062 C 0 0 0 0 0 0 0.7286 -4.1430 5.9962 C 0 0 0 0 0 0 2.0463 -4.6033 6.1294 C 0 0 0 0 0 0 3.0493 -4.1080 5.2796 C 0 0 0 0 0 0 2.7512 -3.1491 4.2766 C 0 0 0 0 0 0 3.7237 -2.6314 3.4450 O 0 0 0 0 0 0 5.0644 -3.0822 3.5853 C 0 0 0 0 0 0 -0.3932 -1.4683 3.0027 O 0 0 0 0 0 0 1.2389 -1.6697 -0.8994 C 0 0 0 0 0 0 0.7303 -0.7356 -1.9158 C 0 0 0 0 0 0 0.3231 0.0067 -2.7033 N 0 0 0 0 0 0 -1.6541 1.6682 -0.9031 H 0 0 0 0 0 0 -1.4382 3.4115 -0.9682 H 0 0 0 0 0 0 -3.0426 2.7374 -1.2132 H 0 0 0 0 0 0 -3.8831 0.7794 -0.3888 H 0 0 0 0 0 0 -5.0240 -1.0102 0.8296 H 0 0 0 0 0 0 -4.8480 -1.1541 3.3031 H 0 0 0 0 0 0 -3.5264 0.4914 4.5484 H 0 0 0 0 0 0 -0.4316 1.0274 1.7742 H 0 0 0 0 0 0 0.4596 2.5333 2.0086 H 0 0 0 0 0 0 1.6956 0.8979 0.0210 H 0 0 0 0 0 0 2.9492 -0.1223 0.6709 H 0 0 0 0 0 0 2.3896 -2.4477 1.5214 H 0 0 0 0 0 0 0.7851 -3.0860 1.4159 H 0 0 0 0 0 0 1.7225 1.1458 4.9971 H 0 0 0 0 0 0 0.5187 -0.1218 5.1880 H 0 0 0 0 0 0 -0.6075 -2.8581 4.9519 H 0 0 0 0 0 0 -0.0421 -4.5148 6.6567 H 0 0 0 0 0 0 2.2918 -5.3317 6.8892 H 0 0 0 0 0 0 4.0496 -4.4848 5.4277 H 0 0 0 0 0 0 5.6914 -2.5762 2.8513 H 0 0 0 0 0 0 5.4636 -2.8489 4.5734 H 0 0 0 0 0 0 5.1472 -4.1546 3.4032 H 0 0 0 0 0 0 -0.7781 -2.3154 2.8327 H 0 0 0 0 0 0 2.2908 -1.8657 -1.1076 H 0 0 0 0 0 0 0.7002 -2.6083 -1.0294 H 0 0 0 0 0 0 -3.7948 3.7760 3.9492 H 0 0 0 0 0 0 -3.2561 2.7777 5.1757 H 0 0 0 0 0 0 -2.9920 3.4316 4.4507 N 0 3 0 0 0 0 -2.4637 4.1734 4.8825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 64 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 3 0 0 0 62 64 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03825961 > 9_R_64_11_8_10 > 15_R_14_22_17_16 > 18_S_20_34_17_19 > 21_S_33_25_22_20 > 22_S_21_24_15_23 > 24.3483 > 5.90986e-05 > 1 > 9_R_64_11_8_10 > 15_R_14_22_17_16 > 18_S_20_34_17_19 > 21_S_33_25_22_20 > 22_S_21_24_15_23 $$$$ ZINC03827742 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.7887 3.1027 -3.1651 C 0 0 0 0 0 0 -5.6354 2.6357 -1.8363 O 0 0 0 0 0 0 -5.0357 3.4204 -0.9346 C 0 0 0 0 0 0 -4.5589 4.5358 -1.1475 O 0 0 0 0 0 0 -4.9364 2.7704 0.4503 C 0 0 0 0 0 0 -3.8663 1.7647 0.5541 N 0 0 0 0 0 0 -4.3697 0.3944 0.3870 C 0 0 0 0 0 0 -4.6408 -0.2938 1.7358 C 0 0 0 0 0 0 -5.1244 -1.7195 1.5582 C 0 0 0 0 0 0 -6.5029 -2.0122 1.5912 C 0 0 0 0 0 0 -6.9428 -3.3386 1.4274 C 0 0 0 0 0 0 -6.0085 -4.3732 1.2329 C 0 0 0 0 0 0 -4.6257 -4.0966 1.2044 C 0 0 0 0 0 0 -4.1951 -2.7615 1.3583 C 0 0 0 0 0 0 -3.6392 -5.1722 1.0208 C 0 0 0 0 0 0 -2.9856 -5.2759 -0.2279 C 0 0 0 0 0 0 -2.0255 -6.2784 -0.4664 C 0 0 0 0 0 0 -1.6994 -7.1955 0.5488 C 0 0 0 0 0 0 -2.3380 -7.1065 1.7998 C 0 0 0 0 0 0 -3.3041 -6.1068 2.0382 C 0 0 0 0 0 0 -4.0532 -6.0670 3.6808 S 0 0 0 0 0 0 -5.4847 -6.3645 3.5485 O 0 0 0 0 0 0 -3.2143 -6.8233 4.6198 O 0 0 0 0 0 0 -3.9527 -4.4390 4.1644 N 0 0 0 0 0 0 -2.5518 2.0730 0.7570 C 0 0 0 0 0 0 -1.5755 1.0605 0.9438 C 0 0 0 0 0 0 -0.2186 1.3816 1.1421 C 0 0 0 0 0 0 0.1984 2.7251 1.1530 C 0 0 0 0 0 0 -0.7528 3.7506 0.9726 C 0 0 0 0 0 0 -2.1125 3.4209 0.7868 C 0 0 0 0 0 0 -0.3409 5.1509 0.9674 C 0 0 0 0 0 0 0.7381 5.5331 0.2842 N 0 0 0 0 0 0 -6.3823 4.0176 -3.1902 H 0 0 0 0 0 0 -4.8186 3.3049 -3.6210 H 0 0 0 0 0 0 -6.2978 2.3503 -3.7675 H 0 0 0 0 0 0 -5.9038 2.3214 0.6807 H 0 0 0 0 0 0 -4.8004 3.5481 1.2014 H 0 0 0 0 0 0 -5.2913 0.3930 -0.1992 H 0 0 0 0 0 0 -3.6782 -0.1960 -0.2155 H 0 0 0 0 0 0 -3.7445 -0.3060 2.3560 H 0 0 0 0 0 0 -5.3870 0.2691 2.2983 H 0 0 0 0 0 0 -7.2299 -1.2264 1.7413 H 0 0 0 0 0 0 -7.9990 -3.5676 1.4546 H 0 0 0 0 0 0 -6.3581 -5.3906 1.1188 H 0 0 0 0 0 0 -3.1367 -2.5450 1.3371 H 0 0 0 0 0 0 -3.2314 -4.5807 -1.0179 H 0 0 0 0 0 0 -1.5414 -6.3468 -1.4306 H 0 0 0 0 0 0 -0.9645 -7.9679 0.3699 H 0 0 0 0 0 0 -2.0923 -7.8086 2.5839 H 0 0 0 0 0 0 -4.6267 -3.9110 3.6107 H 0 0 0 0 0 0 -4.1988 -4.3990 5.1508 H 0 0 0 0 0 0 -1.8421 0.0148 0.9450 H 0 0 0 0 0 0 0.5014 0.5875 1.2868 H 0 0 0 0 0 0 1.2432 2.9564 1.3136 H 0 0 0 0 0 0 -2.8100 4.2301 0.6381 H 0 0 0 0 0 0 -0.8194 7.0494 1.6375 H 0 0 0 0 0 0 1.2100 4.8472 -0.2909 H 0 0 0 0 0 0 1.0735 6.4842 0.2600 H 0 0 0 0 0 0 -1.0370 6.0644 1.6442 N 0 3 0 0 0 0 -1.8263 5.7567 2.1976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 59 2 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03827742 > -12.5418 > 0.000103273 > 1 $$$$ ZINC03828592 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3114 1.4638 -2.2575 C 0 0 0 0 0 0 2.9337 2.6525 -1.8293 C 0 0 0 0 0 0 3.4341 2.7559 -0.5138 C 0 0 0 0 0 0 3.3157 1.6586 0.3677 C 0 0 0 0 0 0 2.6722 0.4733 -0.0516 C 0 0 0 0 0 0 2.1748 0.3771 -1.3706 C 0 0 0 0 0 0 2.5021 -0.6360 0.8821 C 0 0 0 0 0 0 3.4513 -1.7951 2.3093 H 0 0 0 0 0 0 1.3210 -1.2431 0.9946 N 0 0 0 0 0 0 4.0719 4.0551 -0.0357 C 0 0 0 0 0 0 3.2938 4.8790 0.9024 N 0 0 0 0 0 0 3.9439 6.0429 1.4887 C 0 0 0 0 0 0 3.0361 6.4745 2.6467 C 0 0 0 0 0 0 1.6834 5.8067 2.3691 C 0 0 1 0 0 0 0.9981 6.5009 1.8827 H 0 0 0 0 0 0 2.0400 4.7298 1.3639 C 0 0 0 0 0 0 1.2481 3.8260 1.0957 O 0 0 0 0 0 0 1.0697 5.2480 3.5719 N 0 0 1 0 0 0 0.3502 6.2810 4.7260 S 0 0 0 0 0 0 -0.1504 5.4193 5.8042 O 0 0 0 0 0 0 1.2820 7.3873 4.9811 O 0 0 0 0 0 0 -1.0734 6.9474 3.8970 C 0 0 0 0 0 0 -2.3448 6.4403 3.9242 C 0 0 0 0 0 0 -3.2643 7.2158 3.1559 C 0 0 0 0 0 0 -2.6840 8.3097 2.5604 C 0 0 0 0 0 0 -0.9798 8.4076 2.9510 S 0 0 0 0 0 0 -3.3039 9.3140 1.6944 C 0 0 0 0 0 0 -4.5184 9.0401 1.0342 C 0 0 0 0 0 0 -5.0900 10.0254 0.2107 C 0 0 0 0 0 0 -4.5325 11.2330 0.0145 N 0 0 0 0 0 0 -3.3790 11.5054 0.6497 C 0 0 0 0 0 0 -2.7298 10.5855 1.4909 C 0 0 0 0 0 0 1.9296 1.3932 -3.2672 H 0 0 0 0 0 0 3.0142 3.4866 -2.5127 H 0 0 0 0 0 0 3.6740 1.7562 1.3834 H 0 0 0 0 0 0 1.6910 -0.5271 -1.7145 H 0 0 0 0 0 0 0.5392 -0.8497 0.4857 H 0 0 0 0 0 0 1.1474 -2.0235 1.6091 H 0 0 0 0 0 0 5.0261 3.8074 0.4313 H 0 0 0 0 0 0 4.3172 4.6727 -0.9010 H 0 0 0 0 0 0 4.9528 5.8177 1.8378 H 0 0 0 0 0 0 4.0137 6.8322 0.7383 H 0 0 0 0 0 0 3.4527 6.1260 3.5939 H 0 0 0 0 0 0 2.9515 7.5603 2.7142 H 0 0 0 0 0 0 0.4517 4.4673 3.3546 H 0 0 0 0 0 0 -2.6345 5.5540 4.4703 H 0 0 0 0 0 0 -4.3090 6.9527 3.0748 H 0 0 0 0 0 0 -5.0176 8.0897 1.1416 H 0 0 0 0 0 0 -6.0182 9.8353 -0.3077 H 0 0 0 0 0 0 -2.9583 12.4859 0.4819 H 0 0 0 0 0 0 -1.8104 10.8781 1.9745 H 0 0 0 0 0 0 3.5233 -1.0518 1.6315 N 0 3 0 0 0 0 4.4276 -0.6224 1.4857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 9 1 0 0 0 7 52 2 0 0 0 8 52 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 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 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03828592 > 14_S_18_16_13_15 > -72.7341 > 8.28424e-05 > 1 > 14_S_18_16_13_15 > 18_S_19_14_45 $$$$ ZINC03828686 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.9769 4.8542 -2.6389 C 0 0 0 0 0 0 -0.1744 3.8625 -1.8520 C 0 0 0 0 0 0 -0.3932 2.4626 -1.7098 C 0 0 0 0 0 0 0.6274 2.0760 -0.8855 C 0 0 0 0 0 0 1.3933 3.1853 -0.5668 N 0 0 0 0 0 0 0.8809 4.2844 -1.1675 N 0 0 0 0 0 0 2.5377 3.3049 0.2569 C 0 0 0 0 0 0 2.5787 4.3031 1.2526 C 0 0 0 0 0 0 3.7026 4.4236 2.0962 C 0 0 0 0 0 0 4.8003 3.5455 1.9445 C 0 0 0 0 0 0 4.7710 2.5627 0.9293 C 0 0 0 0 0 0 3.6481 2.4504 0.0848 C 0 0 0 0 0 0 5.9561 3.6468 2.8330 C 0 0 0 0 0 0 6.4906 4.8356 3.1126 N 0 0 0 0 0 0 0.8180 0.7032 -0.3593 C 0 0 0 0 0 0 1.4060 0.5276 0.7084 O 0 0 0 0 0 0 0.3812 -0.2784 -1.1644 N 0 0 0 0 0 0 0.5433 -1.6759 -1.0418 C 0 0 0 0 0 0 0.6441 -2.3052 0.2179 C 0 0 0 0 0 0 0.8480 -3.6936 0.2815 C 0 0 0 0 0 0 0.9206 -4.4343 -0.9115 C 0 0 0 0 0 0 0.7508 -3.7282 -2.1151 C 0 0 0 0 0 0 0.5646 -2.3942 -2.1815 N 0 0 0 0 0 0 1.1828 -5.8810 -0.8903 C 0 0 0 0 0 0 0.0717 -6.7529 -0.8378 C 0 0 0 0 0 0 0.2420 -8.1499 -0.8156 C 0 0 0 0 0 0 1.5345 -8.7013 -0.8477 C 0 0 0 0 0 0 2.6536 -7.8502 -0.8993 C 0 0 0 0 0 0 2.4896 -6.4485 -0.9093 C 0 0 0 0 0 0 4.0051 -5.4631 -1.0332 S 0 0 0 0 0 0 3.8081 -4.1470 -0.4085 O 0 0 0 0 0 0 5.1348 -6.2985 -0.6030 O 0 0 0 0 0 0 4.2147 -5.1867 -2.8219 C 0 0 0 0 0 0 -0.3571 5.3602 -3.3794 H 0 0 0 0 0 0 -1.7979 4.3707 -3.1681 H 0 0 0 0 0 0 -1.4050 5.6162 -1.9874 H 0 0 0 0 0 0 -1.1877 1.8624 -2.1287 H 0 0 0 0 0 0 1.7309 4.9652 1.3670 H 0 0 0 0 0 0 3.6988 5.1793 2.8695 H 0 0 0 0 0 0 5.6061 1.8912 0.7826 H 0 0 0 0 0 0 3.6305 1.6960 -0.6888 H 0 0 0 0 0 0 7.2939 2.5549 3.9769 H 0 0 0 0 0 0 6.1183 5.6499 2.6407 H 0 0 0 0 0 0 7.2742 4.9623 3.7348 H 0 0 0 0 0 0 0.0148 0.0242 -2.0517 H 0 0 0 0 0 0 0.5983 -1.7465 1.1409 H 0 0 0 0 0 0 0.9645 -4.1829 1.2376 H 0 0 0 0 0 0 0.7868 -4.2478 -3.0614 H 0 0 0 0 0 0 -0.9305 -6.3481 -0.8130 H 0 0 0 0 0 0 -0.6214 -8.7995 -0.7739 H 0 0 0 0 0 0 1.6683 -9.7741 -0.8320 H 0 0 0 0 0 0 3.6476 -8.2737 -0.9255 H 0 0 0 0 0 0 3.3750 -4.6083 -3.1974 H 0 0 0 0 0 0 5.1420 -4.6391 -2.9740 H 0 0 0 0 0 0 4.2699 -6.1511 -3.3226 H 0 0 0 0 0 0 6.4865 2.5493 3.3727 N 0 3 0 0 0 0 6.0225 1.6644 3.2061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 56 2 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 42 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03828686 > -38.2888 > 5.04905e-05 > 1 $$$$ ZINC03828761 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -2.8789 -3.5673 0.8327 C 0 0 0 0 0 0 -4.2215 -3.9931 0.8702 C 0 0 0 0 0 0 -5.1108 -3.6446 -0.1679 C 0 0 0 0 0 0 -4.6229 -2.9131 -1.2757 C 0 0 0 0 0 0 -3.2816 -2.4941 -1.3190 C 0 0 0 0 0 0 -2.4080 -2.8020 -0.2559 C 0 0 0 0 0 0 -0.9878 -2.2811 -0.2788 C 0 0 0 0 0 0 -0.9506 -0.8097 0.1813 C 0 0 0 0 0 0 0.3265 1.3007 0.1288 C 0 0 0 0 0 0 1.7201 1.9722 0.0438 C 0 0 0 0 0 0 2.7422 -0.0252 1.0461 C 0 0 0 0 0 0 1.3498 -0.7004 1.1336 C 0 0 0 0 0 0 3.9969 2.1127 1.0559 C 0 0 0 0 0 0 3.9572 3.5657 1.5656 C 0 0 0 0 0 0 5.3553 4.1640 1.8073 C 0 0 0 0 0 0 5.2769 5.5086 2.4666 C 0 0 0 0 0 0 5.6577 6.7138 1.9309 C 0 0 0 0 0 0 5.4048 7.7171 2.8540 N 0 0 0 0 0 0 5.6190 8.6936 2.6934 H 0 0 0 0 0 0 4.8632 7.1994 4.0107 C 0 0 0 0 0 0 4.7942 5.7933 3.7932 C 0 0 0 0 0 0 4.2839 5.0012 4.8453 C 0 0 0 0 0 0 3.8197 5.5824 6.0445 C 0 0 0 0 0 0 3.8905 6.9791 6.2293 C 0 0 0 0 0 0 4.4247 7.7899 5.2089 C 0 0 0 0 0 0 3.2466 4.7512 7.0253 N 0 0 0 0 0 0 3.7408 3.6134 7.5257 C 0 0 0 0 0 0 2.8658 2.9811 8.3122 N 0 0 0 0 0 0 1.7378 3.8024 8.3490 N 0 0 0 0 0 0 2.0333 4.8551 7.5794 C 0 0 0 0 0 0 -6.4615 -4.0733 -0.0760 N 0 0 0 0 0 0 -7.5366 -3.4147 -0.5301 C 0 0 0 0 0 0 -7.5183 -2.3145 -1.0618 O 0 0 0 0 0 0 -8.6749 -4.0549 -0.3370 N 0 0 0 0 0 0 -2.2282 -3.8331 1.6533 H 0 0 0 0 0 0 -4.5723 -4.5702 1.7145 H 0 0 0 0 0 0 -5.2774 -2.6611 -2.0994 H 0 0 0 0 0 0 -2.9479 -1.9284 -2.1766 H 0 0 0 0 0 0 -0.6015 -2.3875 -1.2941 H 0 0 0 0 0 0 -0.3776 -2.9230 0.3576 H 0 0 0 0 0 0 -1.3501 -0.7245 1.1946 H 0 0 0 0 0 0 -1.6375 -0.2482 -0.4565 H 0 0 0 0 0 0 -0.2918 1.6539 -0.7002 H 0 0 0 0 0 0 -0.1823 1.6204 1.0416 H 0 0 0 0 0 0 2.1533 1.8088 -0.9458 H 0 0 0 0 0 0 1.5949 3.0520 0.1446 H 0 0 0 0 0 0 3.3634 -0.3811 1.8717 H 0 0 0 0 0 0 3.2502 -0.3343 0.1294 H 0 0 0 0 0 0 0.9245 -0.5416 2.1275 H 0 0 0 0 0 0 1.4759 -1.7796 1.0282 H 0 0 0 0 0 0 4.6764 1.5520 1.7020 H 0 0 0 0 0 0 4.4291 2.0701 0.0537 H 0 0 0 0 0 0 3.4243 4.2140 0.8684 H 0 0 0 0 0 0 3.3991 3.6003 2.5017 H 0 0 0 0 0 0 5.9467 3.4979 2.4377 H 0 0 0 0 0 0 5.8987 4.2392 0.8637 H 0 0 0 0 0 0 6.0935 6.9481 0.9673 H 0 0 0 0 0 0 4.2355 3.9336 4.7190 H 0 0 0 0 0 0 3.5458 7.4325 7.1497 H 0 0 0 0 0 0 4.4914 8.8594 5.3501 H 0 0 0 0 0 0 4.7173 3.2190 7.2848 H 0 0 0 0 0 0 1.3426 5.6628 7.3830 H 0 0 0 0 0 0 -6.6228 -4.9164 0.4472 H 0 0 0 0 0 0 -8.7448 -4.9680 0.0752 H 0 0 0 0 0 0 -9.5004 -3.5774 -0.6674 H 0 0 0 0 0 0 0.4030 -0.1889 0.0997 N 0 3 0 0 0 0 0.7527 -0.4551 -0.8139 H 0 0 0 0 0 0 2.6541 1.4621 1.0883 N 0 3 0 0 0 0 2.2749 1.7124 1.9949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 66 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 66 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 68 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 68 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 66 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 13 68 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 66 1 68 1 M END > ZINC03828761 > 97.686 > 7.54406e-05 > 1 $$$$ ZINC03832224 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.4811 4.1506 5.5741 C 0 0 0 0 0 0 -0.5928 2.6381 5.5016 C 0 0 0 0 0 0 -1.1094 1.9490 4.3763 C 0 0 0 0 0 0 -1.1417 0.5374 4.4099 C 0 0 0 0 0 0 -0.6558 -0.1525 5.5382 C 0 0 0 0 0 0 -0.1445 0.5836 6.6242 C 0 0 0 0 0 0 0.3523 -0.0110 7.7173 N 0 0 0 0 0 0 -1.5970 2.6709 3.1159 C 0 0 0 0 0 0 -0.9338 2.3178 1.8565 N 0 0 0 0 0 0 0.3060 1.8303 1.6665 C 0 0 0 0 0 0 1.1233 1.7286 2.5780 O 0 0 0 0 0 0 0.7158 1.3819 0.2573 C 0 0 0 0 0 0 -0.2771 1.6582 -0.8010 N 0 0 0 0 0 0 -1.3354 0.7494 -1.0850 C 0 0 0 0 0 0 -2.1786 0.9980 -2.1096 C 0 0 0 0 0 0 -2.0455 2.1243 -2.9177 N 0 0 0 0 0 0 -1.0805 2.9671 -2.7232 C 0 0 0 0 0 0 -0.0821 2.7576 -1.5860 C 0 0 0 0 0 0 0.8168 3.5861 -1.4112 O 0 0 0 0 0 0 -0.8190 4.1119 -3.4517 N 0 0 0 0 0 0 -1.5919 4.5580 -4.6012 C 0 0 0 0 0 0 -1.0422 5.8645 -5.1906 C 0 0 0 0 0 0 -1.8512 6.3280 -6.3856 C 0 0 0 0 0 0 -1.5105 5.8928 -7.6837 C 0 0 0 0 0 0 -2.2647 6.3206 -8.7937 C 0 0 0 0 0 0 -3.3621 7.1837 -8.6100 C 0 0 0 0 0 0 -3.7059 7.6185 -7.3155 C 0 0 0 0 0 0 -2.9525 7.1913 -6.2048 C 0 0 0 0 0 0 -1.6683 -0.8041 -0.1711 S 0 0 2 0 0 0 -1.2077 -0.6483 1.2791 O 0 0 0 0 0 0 -0.3752 -1.7989 -1.0562 C 0 0 0 0 0 0 -1.4631 4.6148 5.4761 H 0 0 0 0 0 0 -0.0499 4.4826 6.5189 H 0 0 0 0 0 0 0.1587 4.5208 4.7715 H 0 0 0 0 0 0 -1.5114 -0.0130 3.5572 H 0 0 0 0 0 0 -0.6696 -1.2332 5.5299 H 0 0 0 0 0 0 0.7947 0.5062 8.4622 H 0 0 0 0 0 0 0.4419 -1.0154 7.7778 H 0 0 0 0 0 0 -1.5223 3.7514 3.2274 H 0 0 0 0 0 0 -2.6608 2.4598 3.0027 H 0 0 0 0 0 0 -1.5181 2.3531 1.0352 H 0 0 0 0 0 0 0.9300 0.3158 0.2958 H 0 0 0 0 0 0 1.6861 1.8313 0.0376 H 0 0 0 0 0 0 -2.9930 0.3314 -2.3619 H 0 0 0 0 0 0 -0.0107 4.6620 -3.1830 H 0 0 0 0 0 0 -1.5859 3.7752 -5.3621 H 0 0 0 0 0 0 -2.6329 4.6940 -4.3018 H 0 0 0 0 0 0 -1.0455 6.6532 -4.4368 H 0 0 0 0 0 0 -0.0036 5.7354 -5.4989 H 0 0 0 0 0 0 -0.6714 5.2291 -7.8350 H 0 0 0 0 0 0 -2.0016 5.9869 -9.7871 H 0 0 0 0 0 0 -3.9400 7.5120 -9.4620 H 0 0 0 0 0 0 -4.5484 8.2803 -7.1753 H 0 0 0 0 0 0 -3.2255 7.5291 -5.2155 H 0 0 0 0 0 0 0.4397 -2.0455 -0.3760 H 0 0 0 0 0 0 -0.8101 -2.7305 -1.4178 H 0 0 0 0 0 0 0.0368 -1.2624 -1.9110 H 0 0 0 0 0 0 -0.1474 1.9327 6.5695 N 0 3 0 0 0 0 0.2270 2.4760 7.3485 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 2 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 58 2 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03832224 > 29_R_30_14_31 > -0.330314 > 8.77399e-05 > 1 > 29_R_30_14_31 $$$$ ZINC03838228 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.8500 9.6204 -3.8473 C 0 0 0 0 0 0 -5.8629 9.6580 -2.8409 C 0 0 0 0 0 0 -5.7733 8.6093 -1.9032 C 0 0 0 0 0 0 -6.6738 7.5284 -1.9774 C 0 0 0 0 0 0 -7.6560 7.4827 -2.9865 C 0 0 0 0 0 0 -7.7432 8.5316 -3.9242 C 0 0 0 0 0 0 -6.5687 6.2013 -0.7773 S 0 0 0 0 0 0 -5.9376 6.7354 0.4365 O 0 0 0 0 0 0 -7.8594 5.5022 -0.7143 O 0 0 0 0 0 0 -5.4172 5.1534 -1.4924 N 0 0 0 0 0 0 -5.6095 4.5417 -2.7353 C 0 0 0 0 0 0 -6.7691 3.9559 -3.1338 C 0 0 0 0 0 0 -6.9196 3.3561 -4.3893 N 0 0 0 0 0 0 -5.8896 3.3579 -5.1684 C 0 0 0 0 0 0 -4.6674 3.9422 -4.8390 N 0 0 0 0 0 0 -4.4638 4.5597 -3.6481 C 0 0 0 0 0 0 -3.4006 5.1280 -3.3784 O 0 0 0 0 0 0 -3.7052 3.8903 -5.9389 C 0 0 1 0 0 0 -2.7137 3.6000 -5.5859 H 0 0 0 0 0 0 -4.2872 2.8026 -6.8670 C 0 0 0 0 0 0 -5.7833 2.7577 -6.5444 C 0 0 0 0 0 0 -3.6458 5.2688 -6.6246 C 0 0 0 0 0 0 -4.4061 5.5319 -7.5539 O 0 0 0 0 0 0 -2.7547 6.1359 -6.1197 N 0 0 0 0 0 0 -2.4951 7.5365 -6.4666 C 0 0 0 0 0 0 -3.5405 8.2317 -7.3294 C 0 0 0 0 0 0 -3.3323 8.3827 -8.7163 C 0 0 0 0 0 0 -4.3343 8.9542 -9.5257 C 0 0 0 0 0 0 -5.5517 9.3834 -8.9511 C 0 0 0 0 0 0 -5.7516 9.2522 -7.5584 C 0 0 0 0 0 0 -4.7493 8.6749 -6.7525 C 0 0 0 0 0 0 -6.6057 9.9340 -9.7981 C 0 0 0 0 0 0 -6.9471 9.3163 -10.9286 N 0 0 0 0 0 0 -6.9309 10.4376 -4.5492 H 0 0 0 0 0 0 -5.1866 10.4987 -2.7723 H 0 0 0 0 0 0 -5.0335 8.6357 -1.1152 H 0 0 0 0 0 0 -8.3442 6.6494 -3.0233 H 0 0 0 0 0 0 -8.5091 8.5052 -4.6861 H 0 0 0 0 0 0 -4.4712 5.5286 -1.4156 H 0 0 0 0 0 0 -7.6381 3.8974 -2.4944 H 0 0 0 0 0 0 -3.8364 1.8414 -6.6152 H 0 0 0 0 0 0 -4.0925 2.9729 -7.9274 H 0 0 0 0 0 0 -6.1759 1.7403 -6.5591 H 0 0 0 0 0 0 -6.3613 3.3622 -7.2442 H 0 0 0 0 0 0 -2.2558 5.7966 -5.3060 H 0 0 0 0 0 0 -2.3827 8.0985 -5.5386 H 0 0 0 0 0 0 -1.5261 7.5868 -6.9648 H 0 0 0 0 0 0 -2.4148 8.0284 -9.1661 H 0 0 0 0 0 0 -4.1596 9.0510 -10.5887 H 0 0 0 0 0 0 -6.6853 9.5523 -7.1034 H 0 0 0 0 0 0 -4.9192 8.5348 -5.6937 H 0 0 0 0 0 0 -7.9839 11.4644 -9.9907 H 0 0 0 0 0 0 -6.5127 8.4228 -11.1262 H 0 0 0 0 0 0 -7.6535 9.6543 -11.5640 H 0 0 0 0 0 0 -7.2374 11.0551 -9.4497 N 0 3 0 0 0 0 -6.9134 11.5500 -8.6292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 55 2 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03838228 > 18_S_15_22_20_19 > -63.5819 > 0.000102558 > 1 > 18_S_15_22_20_19 $$$$ ZINC03838230 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 16.5627 -1.6190 -6.3656 C 0 0 0 0 0 0 16.8387 -0.4713 -5.4007 C 0 0 0 0 0 0 17.9604 0.0296 -5.3804 O 0 0 0 0 0 0 15.7217 -0.0108 -4.5226 C 0 0 0 0 0 0 15.9611 1.0422 -3.6076 C 0 0 0 0 0 0 14.9333 1.5089 -2.7642 C 0 0 0 0 0 0 13.6578 0.9199 -2.8307 C 0 0 0 0 0 0 13.4001 -0.1276 -3.7360 C 0 0 0 0 0 0 14.4305 -0.5925 -4.5797 C 0 0 0 0 0 0 12.3471 1.5490 -1.7810 S 0 0 0 0 0 0 12.7420 1.4004 -0.3762 O 0 0 0 0 0 0 11.0491 1.0113 -2.2262 O 0 0 0 0 0 0 12.3363 3.2271 -2.1041 N 0 0 0 0 0 0 11.7251 3.7730 -3.2374 C 0 0 0 0 0 0 11.7729 3.2266 -4.4802 C 0 0 0 0 0 0 11.0978 3.7778 -5.5733 N 0 0 0 0 0 0 10.3942 4.8405 -5.3554 C 0 0 0 0 0 0 10.2960 5.4646 -4.1125 N 0 0 0 0 0 0 10.9418 4.9905 -3.0173 C 0 0 0 0 0 0 10.8327 5.5169 -1.9052 O 0 0 0 0 0 0 9.3001 6.5355 -4.0967 C 0 0 1 0 0 0 9.6761 7.4169 -3.5742 H 0 0 0 0 0 0 9.0681 6.8390 -5.5906 C 0 0 0 0 0 0 9.5385 5.5891 -6.3424 C 0 0 0 0 0 0 8.0367 5.9860 -3.4131 C 0 0 0 0 0 0 7.3826 5.0951 -3.9509 O 0 0 0 0 0 0 7.7445 6.4681 -2.1990 N 0 0 0 0 0 0 6.8435 5.8363 -1.2370 C 0 0 0 0 0 0 7.0674 4.3341 -1.0834 C 0 0 0 0 0 0 8.2852 3.8578 -0.5518 C 0 0 0 0 0 0 8.5336 2.4731 -0.4639 C 0 0 0 0 0 0 7.5578 1.5504 -0.9015 C 0 0 0 0 0 0 6.3347 2.0264 -1.4267 C 0 0 0 0 0 0 6.0922 3.4123 -1.5178 C 0 0 0 0 0 0 7.8100 0.1135 -0.8126 C 0 0 0 0 0 0 6.8630 -0.7041 -0.3508 N 0 0 0 0 0 0 15.7800 -1.3438 -7.0717 H 0 0 0 0 0 0 17.4645 -1.8557 -6.9304 H 0 0 0 0 0 0 16.2575 -2.5112 -5.8200 H 0 0 0 0 0 0 16.9410 1.4984 -3.5508 H 0 0 0 0 0 0 15.1181 2.3143 -2.0678 H 0 0 0 0 0 0 12.4146 -0.5666 -3.7867 H 0 0 0 0 0 0 14.2112 -1.3956 -5.2684 H 0 0 0 0 0 0 12.1194 3.7839 -1.2756 H 0 0 0 0 0 0 12.3270 2.3277 -4.6998 H 0 0 0 0 0 0 8.0330 7.0944 -5.8250 H 0 0 0 0 0 0 9.6813 7.6919 -5.8849 H 0 0 0 0 0 0 8.6951 4.9603 -6.6304 H 0 0 0 0 0 0 10.1051 5.8382 -7.2401 H 0 0 0 0 0 0 8.3399 7.2023 -1.8449 H 0 0 0 0 0 0 5.8146 6.0302 -1.5447 H 0 0 0 0 0 0 6.9719 6.3144 -0.2653 H 0 0 0 0 0 0 9.0405 4.5611 -0.2279 H 0 0 0 0 0 0 9.4752 2.1278 -0.0577 H 0 0 0 0 0 0 5.5853 1.3378 -1.7920 H 0 0 0 0 0 0 5.1706 3.7696 -1.9569 H 0 0 0 0 0 0 9.6844 0.2206 -1.5986 H 0 0 0 0 0 0 6.9757 -1.7037 -0.2892 H 0 0 0 0 0 0 6.0052 -0.2921 -0.0089 H 0 0 0 0 0 0 8.9798 -0.4032 -1.1818 N 0 3 0 0 0 0 9.2213 -1.3757 -1.0950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 60 2 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 57 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03838230 > 21_S_18_25_23_22 > -72.4373 > 9.87747e-05 > 1 > 21_S_18_25_23_22 $$$$ ZINC03838231 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 13.1050 -2.2251 0.9515 C 0 0 0 0 0 0 12.9917 -2.7177 -0.3628 C 0 0 0 0 0 0 13.1292 -1.8440 -1.4589 C 0 0 0 0 0 0 13.3804 -0.4709 -1.2447 C 0 0 0 0 0 0 13.4938 0.0188 0.0744 C 0 0 0 0 0 0 13.3556 -0.8565 1.1690 C 0 0 0 0 0 0 13.5183 0.4788 -2.4246 C 0 0 0 0 0 0 11.9583 1.4181 -2.6386 S 0 0 0 0 0 0 11.9838 2.5735 -1.7356 O 0 0 0 0 0 0 10.8439 0.4590 -2.5628 O 0 0 0 0 0 0 12.0514 2.0202 -4.2310 N 0 0 0 0 0 0 10.8683 1.9836 -4.9695 C 0 0 0 0 0 0 10.5875 0.9664 -5.8208 C 0 0 0 0 0 0 9.3957 0.9009 -6.5493 N 0 0 0 0 0 0 8.5411 1.8532 -6.3630 C 0 0 0 0 0 0 8.7506 2.9288 -5.4988 N 0 0 0 0 0 0 9.8908 3.0593 -4.7746 C 0 0 0 0 0 0 10.0806 4.0022 -4.0029 O 0 0 0 0 0 0 7.5765 3.7931 -5.3794 C 0 0 1 0 0 0 7.8571 4.8475 -5.4084 H 0 0 0 0 0 0 6.7222 3.4109 -6.6049 C 0 0 0 0 0 0 7.1889 2.0076 -7.0066 C 0 0 0 0 0 0 6.8513 3.4475 -4.0683 C 0 0 0 0 0 0 6.4664 2.2972 -3.8689 O 0 0 0 0 0 0 6.6902 4.4322 -3.1744 N 0 0 0 0 0 0 6.2955 4.2565 -1.7755 C 0 0 0 0 0 0 6.9836 3.0837 -1.0851 C 0 0 0 0 0 0 8.3792 3.1205 -0.8853 C 0 0 0 0 0 0 9.0458 2.0049 -0.3463 C 0 0 0 0 0 0 8.3286 0.8345 -0.0218 C 0 0 0 0 0 0 6.9260 0.8073 -0.1862 C 0 0 0 0 0 0 6.2566 1.9310 -0.7151 C 0 0 0 0 0 0 9.0528 -0.3443 0.4421 C 0 0 0 0 0 0 8.6480 -1.0103 1.5230 N 0 0 0 0 0 0 13.0265 -2.9012 1.7919 H 0 0 0 0 0 0 12.8201 -3.7721 -0.5328 H 0 0 0 0 0 0 13.0461 -2.2410 -2.4617 H 0 0 0 0 0 0 13.6923 1.0669 0.2564 H 0 0 0 0 0 0 13.4624 -0.4793 2.1768 H 0 0 0 0 0 0 13.7097 -0.0723 -3.3444 H 0 0 0 0 0 0 14.3348 1.1854 -2.2791 H 0 0 0 0 0 0 12.2135 3.0186 -4.0774 H 0 0 0 0 0 0 11.2768 0.1490 -5.9780 H 0 0 0 0 0 0 5.6478 3.4484 -6.4156 H 0 0 0 0 0 0 6.9276 4.1080 -7.4185 H 0 0 0 0 0 0 6.5201 1.2395 -6.6161 H 0 0 0 0 0 0 7.2549 1.8901 -8.0887 H 0 0 0 0 0 0 7.0213 5.3481 -3.4382 H 0 0 0 0 0 0 5.2128 4.1276 -1.7338 H 0 0 0 0 0 0 6.5205 5.1714 -1.2264 H 0 0 0 0 0 0 8.9496 3.9912 -1.1813 H 0 0 0 0 0 0 10.1163 2.0457 -0.2065 H 0 0 0 0 0 0 6.3616 -0.0868 0.0396 H 0 0 0 0 0 0 5.1911 1.8857 -0.8940 H 0 0 0 0 0 0 10.3314 -0.3209 -1.1210 H 0 0 0 0 0 0 9.0854 -1.8645 1.8300 H 0 0 0 0 0 0 7.8650 -0.6432 2.0462 H 0 0 0 0 0 0 10.1312 -0.7611 -0.2145 N 0 3 0 0 0 0 10.8255 -1.4042 0.1391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 58 2 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03838231 > 19_S_16_23_21_20 > -99.2984 > 0.000133144 > 1 > 19_S_16_23_21_20 $$$$ ZINC03838695 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 5.5862 -1.0381 2.3384 C 0 0 0 0 0 0 6.7617 -0.1308 1.9448 C 0 0 0 0 0 0 7.6444 -0.8362 0.9007 C 0 0 0 0 0 0 6.2424 1.2372 1.4471 C 0 0 0 0 0 0 7.3233 2.3211 1.2147 C 0 0 1 0 0 0 8.0290 1.9979 0.4475 H 0 0 0 0 0 0 6.6982 3.6281 0.7185 C 0 0 0 0 0 0 6.8238 4.6356 1.4143 O 0 0 0 0 0 0 6.0617 3.6183 -0.4544 N 0 0 0 0 0 0 5.4614 4.7487 -1.1542 C 0 0 2 0 0 0 6.2501 5.4901 -1.2964 H 0 0 0 0 0 0 4.3456 5.4159 -0.3569 C 0 0 0 0 0 0 3.0759 5.5611 -0.7939 C 0 0 0 0 0 0 2.6122 5.0116 -2.1356 C 0 0 0 0 0 0 3.5103 3.8537 -2.5829 C 0 0 2 0 0 0 3.3493 3.0053 -1.9138 H 0 0 0 0 0 0 4.9919 4.2662 -2.5523 C 0 0 2 0 0 0 5.1515 5.0656 -3.2797 H 0 0 0 0 0 0 5.7043 3.1161 -2.9717 O 0 0 0 0 0 0 3.2077 3.4468 -3.9037 O 0 0 0 0 0 0 2.0863 6.1342 0.1103 C 0 0 0 0 0 0 1.1573 5.4501 0.5301 O 0 0 0 0 0 0 2.3162 7.4242 0.4920 N 0 0 0 0 0 0 3.0711 8.3457 -0.3876 C 0 0 0 0 0 0 2.7179 9.8243 -0.2647 C 0 0 0 0 0 0 3.3541 10.7592 -1.1081 C 0 0 0 0 0 0 3.0422 12.1291 -1.0130 C 0 0 0 0 0 0 2.0918 12.5721 -0.0738 C 0 0 0 0 0 0 1.4539 11.6453 0.7721 C 0 0 0 0 0 0 1.7678 10.2741 0.6788 C 0 0 0 0 0 0 1.0887 9.2702 1.5827 C 0 0 0 0 0 0 1.9545 8.0171 1.8063 C 0 0 1 0 0 0 2.8981 8.3725 2.2211 H 0 0 0 0 0 0 1.3698 7.0769 2.8856 C 0 0 0 0 0 0 2.0724 6.4582 3.6857 O 0 0 0 0 0 0 0.0321 7.0013 2.8124 O 0 0 0 0 0 0 -0.6593 6.1243 3.6828 C 0 0 0 0 0 0 9.4482 2.2175 2.5437 C 0 0 0 0 0 0 4.9372 -1.2484 1.4867 H 0 0 0 0 0 0 5.9367 -1.9971 2.7235 H 0 0 0 0 0 0 4.9703 -0.5865 3.1174 H 0 0 0 0 0 0 7.3550 0.0121 2.8482 H 0 0 0 0 0 0 7.1007 -1.0110 -0.0294 H 0 0 0 0 0 0 8.5428 -0.2702 0.6579 H 0 0 0 0 0 0 7.9752 -1.8107 1.2645 H 0 0 0 0 0 0 5.5048 1.6192 2.1566 H 0 0 0 0 0 0 5.6852 1.0742 0.5220 H 0 0 0 0 0 0 6.0787 2.7941 -1.0500 H 0 0 0 0 0 0 4.6180 5.7819 0.6248 H 0 0 0 0 0 0 1.5769 4.6731 -2.0618 H 0 0 0 0 0 0 2.6294 5.8230 -2.8648 H 0 0 0 0 0 0 5.2206 2.8295 -3.7442 H 0 0 0 0 0 0 2.2948 3.1949 -3.9508 H 0 0 0 0 0 0 2.9184 8.0892 -1.4378 H 0 0 0 0 0 0 4.1370 8.2408 -0.1820 H 0 0 0 0 0 0 4.0833 10.4322 -1.8351 H 0 0 0 0 0 0 3.5297 12.8422 -1.6624 H 0 0 0 0 0 0 1.8507 13.6232 -0.0031 H 0 0 0 0 0 0 0.7236 11.9927 1.4891 H 0 0 0 0 0 0 0.8605 9.7442 2.5387 H 0 0 0 0 0 0 0.1337 9.0009 1.1284 H 0 0 0 0 0 0 -1.7315 6.1851 3.4970 H 0 0 0 0 0 0 -0.3435 5.0927 3.5220 H 0 0 0 0 0 0 -0.4776 6.3866 4.7259 H 0 0 0 0 0 0 9.5344 1.1310 2.5014 H 0 0 0 0 0 0 10.0325 2.6416 1.7253 H 0 0 0 0 0 0 9.8943 2.5533 3.4809 H 0 0 0 0 0 0 8.0363 2.6486 2.4678 N 0 3 0 0 0 0 7.5000 2.3169 3.2549 H 0 0 0 0 0 0 7.9820 3.6677 2.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 68 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 32 1 0 0 0 23 24 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 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 M CHG 1 68 1 M END > ZINC03838695 > 5_S_68_7_4_6 > 10_R_9_17_12_11 > 15_R_20_17_14_16 > 17_R_19_15_10_18 > 32_S_23_34_31_33 > -13.3266 > 7.74194e-05 > 1 > 5_S_68_7_4_6 > 10_R_9_17_12_11 > 15_R_20_17_14_16 > 17_R_19_15_10_18 > 32_S_23_34_31_33 $$$$ ZINC03838775 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.2946 6.4746 1.1017 C 0 0 0 0 0 0 0.7638 5.6571 0.6239 O 0 0 0 0 0 0 0.4992 4.3272 0.3823 C 0 0 0 0 0 0 1.5635 3.5455 -0.1080 C 0 0 0 0 0 0 1.3885 2.1755 -0.3798 C 0 0 0 0 0 0 0.1368 1.5653 -0.1583 C 0 0 0 0 0 0 -0.9366 2.3401 0.3252 C 0 0 0 0 0 0 -0.7590 3.7109 0.5951 C 0 0 0 0 0 0 -0.0459 0.0763 -0.4110 C 0 0 0 0 0 0 -0.2424 -0.7661 0.8726 C 0 0 1 0 0 0 -1.1882 -0.4952 1.3454 H 0 0 0 0 0 0 -0.2835 -2.2701 0.5220 C 0 0 0 0 0 0 -0.3211 -2.6620 -0.6385 O 0 0 0 0 0 0 -0.2552 -3.1379 1.5241 N 0 0 0 0 0 0 0.8618 -0.4501 1.7832 N 0 0 0 0 0 0 0.9232 -0.6862 3.0984 C 0 0 0 0 0 0 0.0658 -1.3601 3.6680 O 0 0 0 0 0 0 2.0815 -0.0660 3.7393 C 0 0 0 0 0 0 2.1163 -0.0439 5.0904 C 0 0 0 0 0 0 3.2189 0.6030 5.9251 C 0 0 2 0 0 0 2.7408 1.3367 6.5769 H 0 0 0 0 0 0 4.2604 1.3464 5.0544 C 0 0 2 0 0 0 3.9070 2.3608 4.8570 H 0 0 0 0 0 0 4.5131 0.6348 3.7180 C 0 0 1 0 0 0 4.8968 -0.3694 3.9132 H 0 0 0 0 0 0 3.2195 0.5256 2.9024 C 0 0 0 0 0 0 5.4989 1.3609 3.0042 O 0 0 0 0 0 0 5.5256 1.4186 5.6818 O 0 0 0 0 0 0 3.9093 -0.3382 6.7980 N 0 0 0 0 0 0 3.3793 -1.0546 7.7940 C 0 0 0 0 0 0 2.1794 -1.0525 8.0602 O 0 0 0 0 0 0 4.3601 -1.8139 8.6385 C 0 0 0 0 0 0 4.0800 -2.0457 10.0038 C 0 0 0 0 0 0 4.9829 -2.7724 10.8052 C 0 0 0 0 0 0 6.1693 -3.2811 10.2425 C 0 0 0 0 0 0 6.4484 -3.0680 8.8799 C 0 0 0 0 0 0 5.5478 -2.3416 8.0794 C 0 0 0 0 0 0 7.5833 -3.5653 8.3357 F 0 0 0 0 0 0 0.0697 7.4932 1.2346 H 0 0 0 0 0 0 -1.1221 6.5107 0.3919 H 0 0 0 0 0 0 -0.6613 6.1272 2.0685 H 0 0 0 0 0 0 2.5247 4.0083 -0.2790 H 0 0 0 0 0 0 2.2216 1.6018 -0.7593 H 0 0 0 0 0 0 -1.9018 1.8858 0.4982 H 0 0 0 0 0 0 -1.6050 4.2679 0.9673 H 0 0 0 0 0 0 -0.9080 -0.0526 -1.0680 H 0 0 0 0 0 0 0.8103 -0.2936 -0.9786 H 0 0 0 0 0 0 -0.2263 -2.7681 2.4738 H 0 0 0 0 0 0 -0.2840 -4.1249 1.3325 H 0 0 0 0 0 0 1.5850 0.1298 1.3910 H 0 0 0 0 0 0 1.3007 -0.4720 5.6605 H 0 0 0 0 0 0 3.4147 -0.0952 2.0270 H 0 0 0 0 0 0 2.9069 1.5088 2.5454 H 0 0 0 0 0 0 5.7674 0.8568 2.2492 H 0 0 0 0 0 0 6.1058 1.7093 4.9842 H 0 0 0 0 0 0 4.9174 -0.2627 6.7478 H 0 0 0 0 0 0 3.1658 -1.6622 10.4369 H 0 0 0 0 0 0 4.7633 -2.9418 11.8494 H 0 0 0 0 0 0 6.8649 -3.8403 10.8505 H 0 0 0 0 0 0 5.7783 -2.2042 7.0337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 60 1 0 0 0 M END > ZINC03838775 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 > -74.2289 > 8.04831e-05 > 1 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 $$$$ ZINC03839024 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.2404 17.1999 1.6490 C 0 0 0 0 0 0 7.5985 15.9553 1.8679 O 0 0 0 0 0 0 8.5298 14.8861 2.0257 C 0 0 0 0 0 0 7.7737 13.5751 2.2538 C 0 0 0 0 0 0 8.3825 12.5205 2.4175 O 0 0 0 0 0 0 6.4389 13.6542 2.2606 N 0 0 0 0 0 0 5.5302 12.5331 2.4550 C 0 0 1 0 0 0 5.9131 11.8676 3.2325 H 0 0 0 0 0 0 4.1351 12.9884 2.8517 C 0 0 0 0 0 0 3.1782 11.9282 2.2672 C 0 0 1 0 0 0 3.0087 11.1503 3.0131 H 0 0 0 0 0 0 1.8117 12.5272 1.8723 C 0 0 0 0 0 0 1.5229 13.6796 2.1786 O 0 0 0 0 0 0 0.9091 11.7827 1.2309 N 0 0 0 0 0 0 0.9821 10.4041 0.9353 C 0 0 0 0 0 0 -0.2167 9.6733 1.0659 C 0 0 0 0 0 0 -0.2610 8.3013 0.7621 C 0 0 0 0 0 0 0.8935 7.6356 0.2985 C 0 0 0 0 0 0 2.0842 8.3761 0.1521 C 0 0 0 0 0 0 2.1550 9.7525 0.4690 C 0 0 0 0 0 0 3.4626 10.4590 0.2205 C 0 0 0 0 0 0 4.1488 10.1268 -0.7466 O 0 0 0 0 0 0 3.9179 11.3219 1.1534 N 0 0 0 0 0 0 5.3233 11.7303 1.1677 C 0 0 0 0 0 0 0.9082 6.2014 -0.0438 C 0 0 0 0 0 0 -0.1247 5.3418 0.0652 C 0 0 0 0 0 0 -0.1105 3.9080 -0.2813 C 0 0 0 0 0 0 1.0290 3.2599 -0.8114 C 0 0 0 0 0 0 0.9901 1.8879 -1.1231 C 0 0 0 0 0 0 -0.1872 1.1476 -0.9083 C 0 0 0 0 0 0 -1.3388 1.7727 -0.3790 C 0 0 0 0 0 0 -1.2845 3.1522 -0.0708 C 0 0 0 0 0 0 -2.5770 1.0001 -0.1512 N 0 3 0 0 0 0 -2.5753 -0.1939 -0.4339 O 0 0 0 0 0 0 -3.5504 1.5878 0.3104 O 0 5 0 0 0 0 8.8813 17.4677 2.4902 H 0 0 0 0 0 0 8.8452 17.1788 0.7413 H 0 0 0 0 0 0 7.4918 17.9842 1.5349 H 0 0 0 0 0 0 9.1856 15.0697 2.8780 H 0 0 0 0 0 0 9.1532 14.7844 1.1361 H 0 0 0 0 0 0 6.0686 14.5847 2.1157 H 0 0 0 0 0 0 3.9478 13.9699 2.4116 H 0 0 0 0 0 0 4.0221 13.0947 3.9312 H 0 0 0 0 0 0 0.0186 12.2372 1.0961 H 0 0 0 0 0 0 -1.1194 10.1587 1.4087 H 0 0 0 0 0 0 -1.1981 7.7809 0.8831 H 0 0 0 0 0 0 2.9713 7.8814 -0.2200 H 0 0 0 0 0 0 5.5156 12.3386 0.2817 H 0 0 0 0 0 0 5.9969 10.8717 1.1281 H 0 0 0 0 0 0 1.8531 5.8379 -0.4162 H 0 0 0 0 0 0 -1.0685 5.7067 0.4386 H 0 0 0 0 0 0 1.9477 3.7972 -0.9900 H 0 0 0 0 0 0 1.8663 1.4023 -1.5287 H 0 0 0 0 0 0 -0.2055 0.0946 -1.1515 H 0 0 0 0 0 0 -2.1622 3.6348 0.3347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03839024 > 7_S_6_24_9_8 > 10_S_23_12_9_11 > 13.1788 > 6.31831e-05 > 1 > 7_S_6_24_9_8 > 10_S_23_12_9_11 $$$$ ZINC03840123 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 13.9855 -3.4621 1.8748 C 0 0 0 0 0 0 13.6899 -2.0732 1.8650 O 0 0 0 0 0 0 12.9693 -1.5550 2.9182 C 0 0 0 0 0 0 12.7065 -0.1713 2.8897 C 0 0 0 0 0 0 11.9735 0.4463 3.9206 C 0 0 0 0 0 0 11.4872 -0.3204 4.9993 C 0 0 0 0 0 0 11.7508 -1.7043 5.0411 C 0 0 0 0 0 0 12.4855 -2.3195 4.0089 C 0 0 0 0 0 0 10.6592 0.3351 6.0943 C 0 0 0 0 0 0 9.1675 -0.0779 6.0959 C 0 0 1 0 0 0 9.0825 -1.1371 6.3458 H 0 0 0 0 0 0 8.3897 0.7380 7.1522 C 0 0 0 0 0 0 8.9613 1.4653 7.9560 O 0 0 0 0 0 0 7.0670 0.6451 7.1519 N 0 0 0 0 0 0 8.6450 0.1439 4.7446 N 0 0 0 0 0 0 7.5282 -0.3640 4.2117 C 0 0 0 0 0 0 6.7170 -0.9846 4.8978 O 0 0 0 0 0 0 7.4056 -0.1023 2.7786 C 0 0 0 0 0 0 6.4429 -0.7637 2.0982 C 0 0 0 0 0 0 6.2028 -0.6524 0.5944 C 0 0 2 0 0 0 6.2734 -1.6605 0.1815 H 0 0 0 0 0 0 7.2644 0.2264 -0.1100 C 0 0 2 0 0 0 8.1313 -0.3881 -0.3626 H 0 0 0 0 0 0 7.7207 1.4004 0.7674 C 0 0 1 0 0 0 6.8601 2.0342 0.9946 H 0 0 0 0 0 0 8.3316 0.8980 2.0806 C 0 0 0 0 0 0 8.6614 2.1669 0.0351 O 0 0 0 0 0 0 6.7655 0.8194 -1.2928 O 0 0 0 0 0 0 4.8732 -0.1583 0.2564 N 0 0 0 0 0 0 3.7030 -0.7392 0.5459 C 0 0 0 0 0 0 3.6168 -1.7726 1.2056 O 0 0 0 0 0 0 2.4790 -0.1108 -0.0502 C 0 0 0 0 0 0 1.3700 -0.9062 -0.3993 C 0 0 0 0 0 0 0.2246 -0.2853 -0.9318 C 0 0 0 0 0 0 0.2264 1.1113 -1.0828 C 0 0 0 0 0 0 1.2719 1.8863 -0.7367 N 0 0 0 0 0 0 2.3656 1.2838 -0.2260 C 0 0 0 0 0 0 14.5844 -3.7362 2.7443 H 0 0 0 0 0 0 13.0755 -4.0635 1.8574 H 0 0 0 0 0 0 14.5628 -3.7132 0.9851 H 0 0 0 0 0 0 13.0766 0.4204 2.0651 H 0 0 0 0 0 0 11.7909 1.5102 3.8743 H 0 0 0 0 0 0 11.3853 -2.3039 5.8625 H 0 0 0 0 0 0 12.6629 -3.3817 4.0768 H 0 0 0 0 0 0 10.7512 1.4194 6.0060 H 0 0 0 0 0 0 11.1091 0.0826 7.0563 H 0 0 0 0 0 0 6.6332 0.0265 6.4674 H 0 0 0 0 0 0 6.5289 1.1602 7.8278 H 0 0 0 0 0 0 9.2732 0.6181 4.1172 H 0 0 0 0 0 0 5.7979 -1.4638 2.6151 H 0 0 0 0 0 0 8.5221 1.7579 2.7241 H 0 0 0 0 0 0 9.2890 0.4071 1.8954 H 0 0 0 0 0 0 8.8371 2.9701 0.5042 H 0 0 0 0 0 0 7.4249 1.4710 -1.5127 H 0 0 0 0 0 0 4.9018 0.5864 -0.4293 H 0 0 0 0 0 0 1.3958 -1.9784 -0.2650 H 0 0 0 0 0 0 -0.6396 -0.8674 -1.2152 H 0 0 0 0 0 0 -0.6361 1.6201 -1.4875 H 0 0 0 0 0 0 3.1744 1.9457 0.0482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 M END > ZINC03840123 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 > -93.6958 > 7.90148e-05 > 1 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 $$$$ ZINC03840228 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.1714 -10.4278 2.6573 C 0 0 0 0 0 0 7.6392 -9.4381 3.5702 C 0 0 0 0 0 0 6.7241 -9.1274 4.5445 C 0 0 0 0 0 0 5.2660 -10.0701 4.3634 S 0 0 0 0 0 0 5.9056 -10.8616 2.9506 C 0 0 0 0 0 0 6.8726 -8.1263 5.6521 C 0 0 0 0 0 0 5.8019 -7.0071 5.6375 C 0 0 1 0 0 0 4.8269 -7.4305 5.8859 H 0 0 0 0 0 0 6.1461 -5.9259 6.6865 C 0 0 0 0 0 0 7.0110 -6.1028 7.5366 O 0 0 0 0 0 0 5.4845 -4.7781 6.6300 N 0 0 0 0 0 0 5.7593 -6.4579 4.2802 N 0 0 0 0 0 0 4.7765 -5.7437 3.7223 C 0 0 0 0 0 0 3.8599 -5.2713 4.3945 O 0 0 0 0 0 0 4.9229 -5.6132 2.2753 C 0 0 0 0 0 0 4.1980 -4.6602 1.6544 C 0 0 0 0 0 0 4.1928 -4.4040 0.1535 C 0 0 2 0 0 0 3.2192 -4.7044 -0.2351 H 0 0 0 0 0 0 5.2817 -5.2185 -0.5917 C 0 0 1 0 0 0 6.2243 -4.6685 -0.5855 H 0 0 0 0 0 0 5.4993 -6.6240 -0.0019 C 0 0 1 0 0 0 6.3241 -7.1130 -0.5245 H 0 0 0 0 0 0 5.8271 -6.5707 1.4975 C 0 0 0 0 0 0 4.3285 -7.3988 -0.2328 O 0 0 0 0 0 0 4.8794 -5.4657 -1.9196 O 0 0 0 0 0 0 4.4627 -3.0279 -0.1062 O 0 0 0 0 0 0 3.4650 -2.0873 0.0303 C 0 0 0 0 0 0 2.1366 -2.3634 0.4471 C 0 0 0 0 0 0 1.1907 -1.3243 0.5592 C 0 0 0 0 0 0 1.5601 -0.0017 0.2540 C 0 0 0 0 0 0 0.6380 1.0482 0.3577 C 0 0 0 0 0 0 1.0665 2.3467 0.0397 C 0 0 0 0 0 0 2.3203 2.6289 -0.3587 N 0 0 0 0 0 0 3.2020 1.6150 -0.4571 C 0 0 0 0 0 0 2.8752 0.2801 -0.1614 C 0 0 0 0 0 0 3.8213 -0.7578 -0.2721 C 0 0 0 0 0 0 7.7753 -10.7874 1.8359 H 0 0 0 0 0 0 8.6224 -8.9972 3.4827 H 0 0 0 0 0 0 5.3151 -11.6106 2.4409 H 0 0 0 0 0 0 7.8707 -7.6869 5.6013 H 0 0 0 0 0 0 6.8339 -8.6483 6.6097 H 0 0 0 0 0 0 4.7615 -4.6826 5.9180 H 0 0 0 0 0 0 5.6831 -4.0526 7.2974 H 0 0 0 0 0 0 6.4822 -6.7930 3.6659 H 0 0 0 0 0 0 3.5525 -4.0155 2.2342 H 0 0 0 0 0 0 6.8557 -6.2313 1.6280 H 0 0 0 0 0 0 5.7717 -7.5788 1.9126 H 0 0 0 0 0 0 4.4674 -8.2712 0.1073 H 0 0 0 0 0 0 4.2814 -6.2018 -1.8326 H 0 0 0 0 0 0 1.8145 -3.3631 0.6926 H 0 0 0 0 0 0 0.1849 -1.5472 0.8782 H 0 0 0 0 0 0 -0.3785 0.8751 0.6719 H 0 0 0 0 0 0 0.3850 3.1825 0.1069 H 0 0 0 0 0 0 4.1975 1.8817 -0.7806 H 0 0 0 0 0 0 4.8293 -0.5420 -0.5933 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 M END > ZINC03840228 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 > -107.243 > 6.80029e-05 > 1 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 $$$$ ZINC03840233 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0980 -0.5313 0.3922 C 0 0 0 0 0 0 -1.0222 0.5286 0.3190 C 0 0 0 0 0 0 -0.7013 1.6949 -0.4000 C 0 0 0 0 0 0 0.5659 1.8281 -0.9988 C 0 0 0 0 0 0 1.4911 0.7700 -0.9246 C 0 0 0 0 0 0 1.1488 -0.4285 -0.2616 C 0 0 0 0 0 0 2.0641 -1.6445 -0.3566 C 0 0 0 0 0 0 2.3462 -2.0883 -1.8173 C 0 0 1 0 0 0 3.0389 -1.3855 -2.2842 H 0 0 0 0 0 0 2.9799 -3.4926 -1.8517 C 0 0 0 0 0 0 3.4408 -4.0185 -0.8455 O 0 0 0 0 0 0 2.9950 -4.1249 -3.0179 N 0 0 0 0 0 0 1.0691 -2.0683 -2.5366 N 0 0 0 0 0 0 0.9016 -1.8641 -3.8459 C 0 0 0 0 0 0 1.8272 -2.0468 -4.6362 O 0 0 0 0 0 0 -0.4374 -1.3795 -4.1882 C 0 0 0 0 0 0 -0.6805 -1.0758 -5.4799 C 0 0 0 0 0 0 -1.9860 -0.5054 -6.0182 C 0 0 2 0 0 0 -1.8009 0.5260 -6.3199 H 0 0 0 0 0 0 -3.1195 -0.4998 -4.9605 C 0 0 1 0 0 0 -3.6456 -1.4557 -4.9815 H 0 0 0 0 0 0 -2.6269 -0.2170 -3.5297 C 0 0 1 0 0 0 -3.4628 -0.3300 -2.8362 H 0 0 0 0 0 0 -1.5060 -1.1778 -3.1094 C 0 0 0 0 0 0 -2.1912 1.1364 -3.4400 O 0 0 0 0 0 0 -4.0237 0.5505 -5.2180 O 0 0 0 0 0 0 -2.4512 -1.2977 -7.1085 O 0 0 0 0 0 0 -1.8921 -1.1523 -8.3619 C 0 0 0 0 0 0 -0.8358 -0.2507 -8.6825 C 0 0 0 0 0 0 -0.3215 -0.1705 -9.9956 C 0 0 0 0 0 0 -0.8765 -1.0008 -10.9824 C 0 0 0 0 0 0 -1.9056 -1.8808 -10.6816 C 0 0 0 0 0 0 -2.4280 -1.9728 -9.3804 C 0 0 0 0 0 0 -2.3399 -2.6605 -11.8918 C 0 0 0 0 0 0 -1.2866 -2.2914 -12.9645 C 0 0 0 0 0 0 -0.4869 -1.0772 -12.4328 C 0 0 0 0 0 0 -1.6380 2.6731 -0.5433 O 0 0 0 0 0 0 -0.3731 -1.4370 0.9141 H 0 0 0 0 0 0 -1.9898 0.4346 0.7912 H 0 0 0 0 0 0 0.8272 2.7199 -1.5500 H 0 0 0 0 0 0 2.4432 0.8639 -1.4272 H 0 0 0 0 0 0 3.0047 -1.4192 0.1485 H 0 0 0 0 0 0 1.6150 -2.4649 0.2068 H 0 0 0 0 0 0 2.6337 -3.6290 -3.8301 H 0 0 0 0 0 0 3.4006 -5.0427 -3.0842 H 0 0 0 0 0 0 0.2581 -1.9335 -1.9559 H 0 0 0 0 0 0 0.0960 -1.2122 -6.2196 H 0 0 0 0 0 0 -1.9312 -2.1569 -2.8845 H 0 0 0 0 0 0 -1.0757 -0.8011 -2.1849 H 0 0 0 0 0 0 -2.0909 1.3648 -2.5218 H 0 0 0 0 0 0 -3.5871 1.3080 -4.8401 H 0 0 0 0 0 0 -0.3944 0.3925 -7.9383 H 0 0 0 0 0 0 0.4795 0.5139 -10.2333 H 0 0 0 0 0 0 -3.2308 -2.6598 -9.1574 H 0 0 0 0 0 0 -2.3652 -3.7315 -11.6880 H 0 0 0 0 0 0 -3.3383 -2.3371 -12.1879 H 0 0 0 0 0 0 -0.5993 -3.1317 -13.0693 H 0 0 0 0 0 0 -1.7249 -2.1143 -13.9469 H 0 0 0 0 0 0 -0.7852 -0.1557 -12.9340 H 0 0 0 0 0 0 0.5894 -1.2073 -12.5506 H 0 0 0 0 0 0 -1.2900 3.4938 -0.8617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03840233 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 > -38.8562 > 8.84921e-05 > 1 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 $$$$ ZINC03840236 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.6160 3.2045 -3.4349 C 0 0 0 0 0 0 -1.9886 2.1152 -4.2448 C 0 0 0 0 0 0 -3.0949 1.3214 -3.8869 C 0 0 0 0 0 0 -3.8608 1.6496 -2.7529 C 0 0 0 0 0 0 -3.4879 2.7381 -1.9412 C 0 0 0 0 0 0 -2.3410 3.4971 -2.2594 C 0 0 0 0 0 0 -1.8191 4.5408 -1.2777 C 0 0 0 0 0 0 -0.3831 4.2416 -0.7691 C 0 0 1 0 0 0 0.3364 4.4589 -1.5610 H 0 0 0 0 0 0 -0.0408 5.1151 0.4534 C 0 0 0 0 0 0 -0.7185 6.0880 0.7626 O 0 0 0 0 0 0 1.0150 4.7639 1.1758 N 0 0 0 0 0 0 -0.3249 2.8162 -0.4318 N 0 0 0 0 0 0 0.7607 2.0388 -0.4652 C 0 0 0 0 0 0 1.8891 2.5280 -0.4189 O 0 0 0 0 0 0 0.4477 0.6147 -0.6019 C 0 0 0 0 0 0 1.4820 -0.2434 -0.7190 C 0 0 0 0 0 0 1.3570 -1.7466 -0.9281 C 0 0 2 0 0 0 1.6900 -1.9714 -1.9418 H 0 0 0 0 0 0 -0.1000 -2.2544 -0.7789 C 0 0 1 0 0 0 -0.3034 -2.4852 0.2682 H 0 0 0 0 0 0 -1.1554 -1.2623 -1.3001 C 0 0 1 0 0 0 -2.1511 -1.6466 -1.0691 H 0 0 0 0 0 0 -1.0024 0.1247 -0.6603 C 0 0 0 0 0 0 -1.0601 -1.1771 -2.7189 O 0 0 0 0 0 0 -0.2982 -3.4036 -1.5705 O 0 0 0 0 0 0 2.1319 -2.4404 0.0476 O 0 0 0 0 0 0 3.4983 -2.5601 -0.1044 C 0 0 0 0 0 0 4.2472 -2.0117 -1.1887 C 0 0 0 0 0 0 5.6488 -2.1803 -1.2648 C 0 0 0 0 0 0 6.2799 -2.9036 -0.2428 C 0 0 0 0 0 0 5.5669 -3.4376 0.8082 C 0 0 0 0 0 0 4.1754 -3.2833 0.9060 C 0 0 0 0 0 0 6.4134 -4.0833 1.6505 O 0 0 0 0 0 0 7.6937 -3.9413 1.0906 C 0 0 0 0 0 0 7.5967 -3.1957 -0.0961 O 0 0 0 0 0 0 -3.4092 0.2106 -4.6094 O 0 0 0 0 0 0 -0.7377 3.7789 -3.6927 H 0 0 0 0 0 0 -1.3946 1.8774 -5.1154 H 0 0 0 0 0 0 -4.7192 1.0485 -2.4887 H 0 0 0 0 0 0 -4.0619 2.9546 -1.0513 H 0 0 0 0 0 0 -2.5116 4.6059 -0.4361 H 0 0 0 0 0 0 -1.8439 5.5206 -1.7572 H 0 0 0 0 0 0 1.5661 3.9706 0.8550 H 0 0 0 0 0 0 1.2736 5.3085 1.9808 H 0 0 0 0 0 0 -1.2137 2.3438 -0.4366 H 0 0 0 0 0 0 2.4959 0.1304 -0.6914 H 0 0 0 0 0 0 -1.3790 0.0969 0.3632 H 0 0 0 0 0 0 -1.6365 0.8153 -1.2106 H 0 0 0 0 0 0 -1.8360 -0.7380 -3.0518 H 0 0 0 0 0 0 -0.4589 -3.0429 -2.4375 H 0 0 0 0 0 0 3.7737 -1.4507 -1.9786 H 0 0 0 0 0 0 6.2195 -1.7665 -2.0825 H 0 0 0 0 0 0 3.6334 -3.7104 1.7361 H 0 0 0 0 0 0 8.1076 -4.9261 0.8710 H 0 0 0 0 0 0 8.3460 -3.4245 1.7955 H 0 0 0 0 0 0 -2.9872 0.1715 -5.4559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 37 57 1 0 0 0 M END > ZINC03840236 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 > -38.1379 > 8.92431e-05 > 1 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 $$$$ ZINC03840237 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.6175 -2.7615 -11.7034 C 0 0 0 0 0 0 -2.0175 -1.8622 -10.6365 C 0 0 0 0 0 0 -2.4915 -1.9506 -9.3106 C 0 0 0 0 0 0 -1.9651 -1.1370 -8.2885 C 0 0 0 0 0 0 -0.9391 -0.2166 -8.6146 C 0 0 0 0 0 0 -0.4597 -0.1214 -9.9348 C 0 0 0 0 0 0 -0.9953 -0.9377 -10.9519 C 0 0 0 0 0 0 -0.3873 -0.8170 -12.6136 S 0 0 0 0 0 0 0.4483 0.7824 -12.7959 C 0 0 0 0 0 0 -2.5018 -1.3104 -7.0294 O 0 0 0 0 0 0 -2.0394 -0.5205 -5.9359 C 0 0 2 0 0 0 -1.8780 0.5174 -6.2286 H 0 0 0 0 0 0 -0.7160 -1.0697 -5.4200 C 0 0 0 0 0 0 -0.4511 -1.3818 -4.1346 C 0 0 0 0 0 0 -1.5101 -1.2133 -3.0410 C 0 0 0 0 0 0 -2.6554 -0.2710 -3.4370 C 0 0 2 0 0 0 -3.4802 -0.4081 -2.7345 H 0 0 0 0 0 0 -3.1596 -0.5483 -4.8648 C 0 0 1 0 0 0 -3.6681 -1.5136 -4.8899 H 0 0 0 0 0 0 -4.0854 0.4877 -5.1018 O 0 0 0 0 0 0 -2.2460 1.0899 -3.3388 O 0 0 0 0 0 0 0.9020 -1.8413 -3.8138 C 0 0 0 0 0 0 1.8230 -1.9888 -4.6167 O 0 0 0 0 0 0 1.0890 -2.0597 -2.5094 N 0 0 0 0 0 0 2.3744 -2.0608 -1.8047 C 0 0 1 0 0 0 3.0463 -1.3368 -2.2696 H 0 0 0 0 0 0 2.0993 -1.6426 -0.3351 C 0 0 0 0 0 0 1.1601 -0.4474 -0.2139 C 0 0 0 0 0 0 -0.0781 -0.5856 0.4498 C 0 0 0 0 0 0 -1.0250 0.4554 0.4003 C 0 0 0 0 0 0 -0.7355 1.6384 -0.3045 C 0 0 0 0 0 0 0.5230 1.8070 -0.9127 C 0 0 0 0 0 0 1.4708 0.7675 -0.8625 C 0 0 0 0 0 0 -1.6939 2.5984 -0.4254 O 0 0 0 0 0 0 3.0381 -3.4502 -1.8650 C 0 0 0 0 0 0 3.5192 -3.9802 -0.8706 O 0 0 0 0 0 0 3.0563 -4.0652 -3.0404 N 0 0 0 0 0 0 -3.0650 -2.1619 -12.4965 H 0 0 0 0 0 0 -1.8461 -3.3939 -12.1437 H 0 0 0 0 0 0 -3.3918 -3.4099 -11.2935 H 0 0 0 0 0 0 -3.2745 -2.6523 -9.0634 H 0 0 0 0 0 0 -0.4934 0.4270 -7.8732 H 0 0 0 0 0 0 0.3284 0.5820 -10.1489 H 0 0 0 0 0 0 -0.2085 1.5947 -12.4841 H 0 0 0 0 0 0 1.3601 0.8131 -12.1997 H 0 0 0 0 0 0 0.7203 0.9420 -13.8393 H 0 0 0 0 0 0 0.0544 -1.1821 -6.1699 H 0 0 0 0 0 0 -1.9127 -2.2031 -2.8211 H 0 0 0 0 0 0 -1.0758 -0.8376 -2.1180 H 0 0 0 0 0 0 -3.6631 1.2472 -4.7113 H 0 0 0 0 0 0 -2.1390 1.3112 -2.4194 H 0 0 0 0 0 0 0.2818 -1.9533 -1.9175 H 0 0 0 0 0 0 3.0406 -1.4043 0.1628 H 0 0 0 0 0 0 1.6738 -2.4796 0.2221 H 0 0 0 0 0 0 -0.3291 -1.5042 0.9611 H 0 0 0 0 0 0 -1.9859 0.3342 0.8801 H 0 0 0 0 0 0 0.7604 2.7120 -1.4529 H 0 0 0 0 0 0 2.4159 0.8887 -1.3721 H 0 0 0 0 0 0 -1.3645 3.4336 -0.7254 H 0 0 0 0 0 0 2.6771 -3.5665 -3.8423 H 0 0 0 0 0 0 3.4815 -4.9730 -3.1230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03840237 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_S_24_35_27_26 > -53.9129 > 9.93157e-05 > 1 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_S_24_35_27_26 $$$$ ZINC03840241 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.3067 -0.8154 0.9718 C 0 0 0 0 0 0 0.0021 -0.0600 0.8193 C 0 0 0 0 0 0 0.0084 1.3449 0.9472 C 0 0 0 0 0 0 1.1978 2.0874 0.8135 C 0 0 0 0 0 0 2.4038 1.3944 0.5466 C 0 0 0 0 0 0 2.4074 -0.0074 0.4177 C 0 0 0 0 0 0 1.2111 -0.7420 0.5495 C 0 0 0 0 0 0 1.2173 -2.5087 0.3888 S 0 0 0 0 0 0 2.7674 -3.0046 -0.4117 C 0 0 0 0 0 0 1.0872 3.4546 0.9602 O 0 0 0 0 0 0 2.2351 4.2873 0.8116 C 0 0 2 0 0 0 2.8644 3.9620 -0.0175 H 0 0 0 0 0 0 3.0708 4.2512 2.0834 C 0 0 0 0 0 0 3.5175 5.3356 2.7507 C 0 0 0 0 0 0 3.2179 6.7568 2.2652 C 0 0 0 0 0 0 2.7310 6.8151 0.8093 C 0 0 2 0 0 0 2.2729 7.7903 0.6317 H 0 0 0 0 0 0 1.7075 5.7093 0.4957 C 0 0 1 0 0 0 0.7857 5.8944 1.0501 H 0 0 0 0 0 0 1.4741 5.8447 -0.8881 O 0 0 0 0 0 0 3.8257 6.6869 -0.0916 O 0 0 0 0 0 0 4.2700 5.1089 3.9842 C 0 0 0 0 0 0 4.6066 4.0115 4.4287 O 0 0 0 0 0 0 4.5579 6.2404 4.6358 N 0 0 0 0 0 0 5.0136 6.3883 6.0220 C 0 0 2 0 0 0 4.4486 5.6958 6.6481 H 0 0 0 0 0 0 4.7165 7.8434 6.4758 C 0 0 0 0 0 0 3.4606 8.4796 5.9442 C 0 0 0 0 0 0 3.3991 9.6876 5.3389 C 0 0 0 0 0 0 2.1065 9.9331 4.9231 N 0 0 0 0 0 0 1.8283 10.7970 4.4772 H 0 0 0 0 0 0 1.2628 8.8873 5.2294 C 0 0 0 0 0 0 2.1014 7.9400 5.8931 C 0 0 0 0 0 0 1.4899 6.7381 6.3236 C 0 0 0 0 0 0 0.1197 6.4913 6.1006 C 0 0 0 0 0 0 -0.6779 7.4477 5.4430 C 0 0 0 0 0 0 -0.1055 8.6558 5.0056 C 0 0 0 0 0 0 6.5164 6.0644 6.1792 C 0 0 0 0 0 0 7.2628 6.7685 6.8492 O 0 0 0 0 0 0 6.9862 4.9942 5.5542 N 0 0 0 0 0 0 -1.5345 -1.3668 0.0591 H 0 0 0 0 0 0 -1.2402 -1.5264 1.7958 H 0 0 0 0 0 0 -2.1386 -0.1411 1.1745 H 0 0 0 0 0 0 -0.9119 1.8724 1.1503 H 0 0 0 0 0 0 3.3455 1.9092 0.4420 H 0 0 0 0 0 0 3.3435 -0.5048 0.2231 H 0 0 0 0 0 0 2.7492 -4.0733 -0.6253 H 0 0 0 0 0 0 2.9012 -2.4690 -1.3518 H 0 0 0 0 0 0 3.6194 -2.8032 0.2374 H 0 0 0 0 0 0 3.2904 3.2609 2.4574 H 0 0 0 0 0 0 2.4411 7.1629 2.9161 H 0 0 0 0 0 0 4.0896 7.4030 2.3754 H 0 0 0 0 0 0 2.3456 5.9897 -1.2427 H 0 0 0 0 0 0 4.3985 7.4327 0.0143 H 0 0 0 0 0 0 4.2641 7.0948 4.1919 H 0 0 0 0 0 0 4.6804 7.8760 7.5653 H 0 0 0 0 0 0 5.5405 8.5008 6.1916 H 0 0 0 0 0 0 4.2474 10.3452 5.2047 H 0 0 0 0 0 0 2.0838 5.9919 6.8293 H 0 0 0 0 0 0 -0.3204 5.5634 6.4373 H 0 0 0 0 0 0 -1.7278 7.2543 5.2763 H 0 0 0 0 0 0 -0.7135 9.3925 4.5018 H 0 0 0 0 0 0 6.3182 4.4107 5.0527 H 0 0 0 0 0 0 7.9572 4.7496 5.6441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 38 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03840241 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_R_24_38_27_26 > -54.4135 > 6.21715e-05 > 1 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_R_24_38_27_26 $$$$ ZINC03840243 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.5004 -0.0592 1.5001 C 0 0 0 0 0 0 2.3307 1.2109 0.7981 N 0 0 0 0 0 0 3.5803 1.8300 0.3624 C 0 0 0 0 0 0 1.1101 1.7632 0.5609 C 0 0 0 0 0 0 0.9918 3.1092 0.1429 C 0 0 0 0 0 0 -0.2713 3.6787 -0.1006 C 0 0 0 0 0 0 -1.4398 2.9148 0.0679 C 0 0 0 0 0 0 -1.3524 1.5647 0.4858 C 0 0 0 0 0 0 -0.0782 1.0103 0.7257 C 0 0 0 0 0 0 -2.4333 0.7286 0.6831 O 0 0 0 0 0 0 -3.7580 1.1982 0.4420 C 0 0 2 0 0 0 -3.8110 1.8096 -0.4595 H 0 0 0 0 0 0 -4.2313 2.0426 1.6168 C 0 0 0 0 0 0 -5.4013 1.8801 2.2691 C 0 0 0 0 0 0 -6.4013 0.7928 1.8654 C 0 0 0 0 0 0 -6.1343 0.2043 0.4717 C 0 0 2 0 0 0 -6.6852 -0.7336 0.3758 H 0 0 0 0 0 0 -4.6373 -0.0600 0.2315 C 0 0 1 0 0 0 -4.2969 -0.8639 0.8865 H 0 0 0 0 0 0 -4.5772 -0.4761 -1.1143 O 0 0 0 0 0 0 -6.6073 1.0832 -0.5432 O 0 0 0 0 0 0 -5.6685 2.7571 3.4088 C 0 0 0 0 0 0 -4.9560 3.6894 3.7804 O 0 0 0 0 0 0 -6.7902 2.4370 4.0624 N 0 0 0 0 0 0 -7.2090 2.8771 5.3973 C 0 0 2 0 0 0 -6.3394 2.8599 6.0563 H 0 0 0 0 0 0 -8.2693 1.8736 5.9267 C 0 0 0 0 0 0 -8.0865 0.4280 5.5505 C 0 0 0 0 0 0 -9.0393 -0.3557 4.9959 C 0 0 0 0 0 0 -8.5147 -1.6029 4.7254 N 0 0 0 0 0 0 -9.0658 -2.3579 4.3397 H 0 0 0 0 0 0 -7.1863 -1.6881 5.0824 C 0 0 0 0 0 0 -6.8829 -0.4011 5.6230 C 0 0 0 0 0 0 -5.5570 -0.1950 6.0741 C 0 0 0 0 0 0 -4.5857 -1.2132 5.9863 C 0 0 0 0 0 0 -4.9195 -2.4709 5.4477 C 0 0 0 0 0 0 -6.2288 -2.7134 4.9942 C 0 0 0 0 0 0 -7.7770 4.3143 5.3856 C 0 0 0 0 0 0 -8.7960 4.6116 5.9979 O 0 0 0 0 0 0 -7.1286 5.2289 4.6787 N 0 0 0 0 0 0 2.2475 -0.8935 0.8444 H 0 0 0 0 0 0 3.5239 -0.2030 1.8483 H 0 0 0 0 0 0 1.8561 -0.1047 2.3792 H 0 0 0 0 0 0 3.4921 2.2025 -0.6591 H 0 0 0 0 0 0 3.8388 2.6660 1.0134 H 0 0 0 0 0 0 4.4130 1.1257 0.3726 H 0 0 0 0 0 0 1.8645 3.7301 0.0120 H 0 0 0 0 0 0 -0.3428 4.7090 -0.4159 H 0 0 0 0 0 0 -2.3867 3.3936 -0.1260 H 0 0 0 0 0 0 -0.0364 -0.0230 1.0320 H 0 0 0 0 0 0 -3.5416 2.8131 1.9322 H 0 0 0 0 0 0 -6.3280 -0.0045 2.6077 H 0 0 0 0 0 0 -7.4257 1.1651 1.9044 H 0 0 0 0 0 0 -5.1670 0.1270 -1.5555 H 0 0 0 0 0 0 -7.5485 1.1534 -0.4736 H 0 0 0 0 0 0 -7.3245 1.6748 3.6792 H 0 0 0 0 0 0 -8.3102 1.9402 7.0145 H 0 0 0 0 0 0 -9.2637 2.1604 5.5794 H 0 0 0 0 0 0 -10.0523 -0.0335 4.7962 H 0 0 0 0 0 0 -5.2804 0.7621 6.4897 H 0 0 0 0 0 0 -3.5798 -1.0271 6.3352 H 0 0 0 0 0 0 -4.1718 -3.2482 5.3844 H 0 0 0 0 0 0 -6.4896 -3.6766 4.5814 H 0 0 0 0 0 0 -6.2579 4.9474 4.2303 H 0 0 0 0 0 0 -7.4659 6.1757 4.6579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 38 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03840243 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_R_24_38_27_26 > -45.1922 > 6.37784e-05 > 1 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_R_24_38_27_26 $$$$ ZINC03840473 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -7.5515 -1.8896 4.7815 C 0 0 0 0 0 0 -7.8353 -1.0812 3.6491 O 0 0 0 0 0 0 -6.7944 -0.3980 3.0604 C 0 0 0 0 0 0 -7.1005 0.3796 1.9282 C 0 0 0 0 0 0 -6.0986 1.1115 1.2628 C 0 0 0 0 0 0 -4.7606 1.0857 1.7134 C 0 0 0 0 0 0 -4.4559 0.3037 2.8495 C 0 0 0 0 0 0 -5.4554 -0.4301 3.5184 C 0 0 0 0 0 0 -3.7105 1.8536 1.0164 C 0 0 0 0 0 0 -3.9658 3.1516 0.5288 C 0 0 0 0 0 0 -2.9686 3.8784 -0.1447 C 0 0 0 0 0 0 -1.6834 3.3306 -0.3307 C 0 0 0 0 0 0 -1.4019 2.0176 0.1475 C 0 0 0 0 0 0 -2.4279 1.3028 0.8075 C 0 0 0 0 0 0 -0.0977 1.2992 -0.1131 C 0 0 0 0 0 0 -0.1403 0.1084 -0.4237 O 0 0 0 0 0 0 1.0763 1.9738 0.0231 N 0 0 0 0 0 0 2.2954 1.3474 -0.5438 C 0 0 0 0 0 0 3.6278 1.8828 -0.0004 C 0 0 0 0 0 0 3.6477 3.4105 -0.0017 C 0 0 1 0 0 0 3.4821 3.7772 -1.0177 H 0 0 0 0 0 0 2.5083 3.8678 0.9103 C 0 0 0 0 0 0 1.1091 3.3983 0.4334 C 0 0 1 0 0 0 0.4533 3.5339 1.2957 H 0 0 0 0 0 0 0.5496 4.2736 -0.7032 C 0 0 0 0 0 0 1.2593 5.0861 -1.2882 O 0 0 0 0 0 0 -0.7425 4.1401 -1.0165 N 0 0 0 0 0 0 4.9253 3.9321 0.4784 N 0 0 0 0 0 0 6.0286 4.0256 -0.2738 C 0 0 0 0 0 0 6.0934 3.6193 -1.4297 O 0 0 0 0 0 0 7.2680 4.6802 0.3458 C 0 0 0 0 0 0 7.6361 5.9490 -0.4578 C 0 0 0 0 0 0 8.9798 6.5478 -0.0139 C 0 0 0 0 0 0 9.7716 4.3437 0.7516 C 0 0 0 0 0 0 8.4498 3.6830 0.3291 C 0 0 0 0 0 0 -6.8400 -2.6801 4.5388 H 0 0 0 0 0 0 -7.1634 -1.2943 5.6090 H 0 0 0 0 0 0 -8.4703 -2.3669 5.1218 H 0 0 0 0 0 0 -8.1174 0.4104 1.5650 H 0 0 0 0 0 0 -6.3664 1.6884 0.3900 H 0 0 0 0 0 0 -3.4437 0.2676 3.2236 H 0 0 0 0 0 0 -5.1684 -1.0094 4.3822 H 0 0 0 0 0 0 -4.9379 3.6005 0.6741 H 0 0 0 0 0 0 -3.2018 4.8703 -0.5051 H 0 0 0 0 0 0 -2.2313 0.2923 1.1388 H 0 0 0 0 0 0 2.2937 0.2659 -0.3927 H 0 0 0 0 0 0 2.2658 1.4975 -1.6245 H 0 0 0 0 0 0 3.7898 1.5015 1.0088 H 0 0 0 0 0 0 4.4422 1.4896 -0.6110 H 0 0 0 0 0 0 2.6746 3.4861 1.9185 H 0 0 0 0 0 0 2.5174 4.9553 1.0051 H 0 0 0 0 0 0 -1.0944 4.7903 -1.7035 H 0 0 0 0 0 0 4.9440 4.2900 1.4200 H 0 0 0 0 0 0 7.0515 4.9607 1.3781 H 0 0 0 0 0 0 7.6774 5.7214 -1.5258 H 0 0 0 0 0 0 6.8465 6.6954 -0.3490 H 0 0 0 0 0 0 8.9056 6.9298 1.0061 H 0 0 0 0 0 0 9.2387 7.3968 -0.6491 H 0 0 0 0 0 0 9.7285 4.6391 1.8018 H 0 0 0 0 0 0 10.5924 3.6302 0.6596 H 0 0 0 0 0 0 8.2306 2.8418 0.9899 H 0 0 0 0 0 0 8.5660 3.2498 -0.6672 H 0 0 0 0 0 0 10.0523 5.5299 -0.0889 N 0 3 0 0 0 0 10.9285 5.9450 0.1991 H 0 0 0 0 0 0 10.1429 5.2289 -1.0506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 63 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 M CHG 1 63 1 M END > ZINC03840473 > 20_S_28_22_19_21 > 23_S_17_25_22_24 > 35.859 > 8.46284e-05 > 1 > 20_S_28_22_19_21 > 23_S_17_25_22_24 $$$$ ZINC03841013 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.9662 3.0622 3.7669 C 0 0 0 0 0 0 2.7402 2.8860 2.4288 C 0 0 1 0 0 0 3.2207 1.4149 2.2971 C 0 0 0 0 0 0 2.1007 0.4229 1.9705 C 0 0 0 0 0 0 1.4175 0.8046 0.6533 C 0 0 2 0 0 0 2.1795 0.8030 -0.1288 H 0 0 0 0 0 0 0.7558 2.2182 0.6927 C 0 0 1 0 0 0 1.8449 3.2557 1.1755 C 0 0 1 0 0 0 2.5667 3.2537 0.3562 H 0 0 0 0 0 0 1.3523 4.7281 1.2350 C 0 0 0 0 0 0 2.4644 5.6515 1.5815 C 0 0 0 0 0 0 3.6581 5.2621 2.1273 C 0 0 0 0 0 0 4.5646 6.3202 2.2805 N 0 0 0 0 0 0 4.0518 7.4855 1.8886 C 0 0 0 0 0 0 2.4039 7.3656 1.2785 S 0 0 0 0 0 0 4.7519 8.6754 1.9884 N 0 0 0 0 0 0 4.4387 9.9544 1.7211 C 0 0 0 0 0 0 3.8705 10.3215 0.4826 C 0 0 0 0 0 0 3.5607 11.6693 0.2158 C 0 0 0 0 0 0 3.8229 12.6581 1.1834 C 0 0 0 0 0 0 4.3985 12.2969 2.4167 C 0 0 0 0 0 0 4.7088 10.9490 2.6835 C 0 0 0 0 0 0 4.0136 3.8247 2.4432 C 0 0 1 0 0 0 4.6305 3.4934 1.6054 H 0 0 0 0 0 0 4.8885 3.7091 3.7239 C 0 0 0 0 0 0 6.3877 3.6994 3.4229 C 0 0 0 0 0 0 6.9984 2.6338 3.4106 O 0 0 0 0 0 0 6.9629 4.8781 3.1667 N 0 0 0 0 0 0 8.3893 5.1624 3.0575 C 0 0 0 0 0 0 9.1961 4.7340 4.2448 C 0 0 0 0 0 0 9.7118 3.5393 4.6662 C 0 0 0 0 0 0 10.3854 3.7986 5.8919 C 0 0 0 0 0 0 10.2298 5.1343 6.1300 C 0 0 0 0 0 0 9.5062 5.7181 5.1359 O 0 0 0 0 0 0 0.3567 2.5802 -0.7649 C 0 0 0 0 0 0 -0.5399 2.2358 1.5677 C 0 0 0 0 0 0 -1.5819 1.5000 0.9643 O 0 0 0 0 0 0 0.4919 -0.2147 0.3143 O 0 0 0 0 0 0 1.0742 2.4526 3.8346 H 0 0 0 0 0 0 2.5603 2.7750 4.6327 H 0 0 0 0 0 0 1.6632 4.0963 3.9302 H 0 0 0 0 0 0 3.9745 1.3393 1.5118 H 0 0 0 0 0 0 3.7202 1.0850 3.2080 H 0 0 0 0 0 0 1.3819 0.3684 2.7877 H 0 0 0 0 0 0 2.5335 -0.5748 1.8884 H 0 0 0 0 0 0 0.9283 5.0370 0.2806 H 0 0 0 0 0 0 0.5622 4.8502 1.9742 H 0 0 0 0 0 0 5.5620 8.5735 2.5772 H 0 0 0 0 0 0 3.6746 9.5747 -0.2728 H 0 0 0 0 0 0 3.1244 11.9433 -0.7335 H 0 0 0 0 0 0 3.5852 13.6923 0.9787 H 0 0 0 0 0 0 4.6021 13.0538 3.1599 H 0 0 0 0 0 0 5.1465 10.6882 3.6361 H 0 0 0 0 0 0 4.6418 4.4850 4.4493 H 0 0 0 0 0 0 4.7125 2.7665 4.2370 H 0 0 0 0 0 0 6.3302 5.6659 3.0854 H 0 0 0 0 0 0 8.7712 4.6657 2.1647 H 0 0 0 0 0 0 8.5164 6.2321 2.8902 H 0 0 0 0 0 0 9.6018 2.5939 4.1537 H 0 0 0 0 0 0 10.9113 3.0955 6.5211 H 0 0 0 0 0 0 10.5498 5.7985 6.9199 H 0 0 0 0 0 0 -0.2451 1.7979 -1.2285 H 0 0 0 0 0 0 -0.2434 3.4883 -0.8091 H 0 0 0 0 0 0 1.2258 2.7216 -1.4071 H 0 0 0 0 0 0 -0.3853 1.7845 2.5418 H 0 0 0 0 0 0 -0.9145 3.2442 1.7334 H 0 0 0 0 0 0 -1.1665 0.7013 0.6395 H 0 0 0 0 0 0 0.9700 -1.0141 0.1422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03841013 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -6.7529 > 3.98005e-05 > 1 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841071 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.1865 3.6758 -3.2006 C 0 0 0 0 0 0 6.1098 3.6969 -4.2777 C 0 0 0 0 0 0 6.3800 4.1447 -5.3881 O 0 0 0 0 0 0 4.9095 3.2213 -3.9171 N 0 0 0 0 0 0 3.7517 3.1003 -4.7131 C 0 0 0 0 0 0 2.6299 2.6712 -4.1318 N 0 0 0 0 0 0 1.5636 2.5922 -5.0367 C 0 0 0 0 0 0 1.9191 2.9244 -6.3174 C 0 0 0 0 0 0 3.5873 3.4129 -6.4407 S 0 0 0 0 0 0 1.0198 2.8165 -7.4948 C 0 0 0 0 0 0 -0.1624 1.8571 -7.1919 C 0 0 1 0 0 0 0.3205 0.9013 -6.9774 H 0 0 0 0 0 0 -0.8579 2.2132 -5.8146 C 0 0 2 0 0 0 0.1981 2.0712 -4.6420 C 0 0 2 0 0 0 0.3357 0.9989 -4.4916 H 0 0 0 0 0 0 -0.2769 2.6674 -3.2874 C 0 0 0 0 0 0 0.2850 1.9302 -2.0719 C 0 0 0 0 0 0 0.0064 0.7464 -1.8960 O 0 0 0 0 0 0 1.0660 2.6319 -1.2415 N 0 0 0 0 0 0 1.5396 2.2003 0.0693 C 0 0 0 0 0 0 0.4435 1.8580 1.0308 C 0 0 0 0 0 0 -0.3485 0.7594 1.2214 C 0 0 0 0 0 0 -1.2113 1.0662 2.3098 C 0 0 0 0 0 0 -0.8837 2.3324 2.7028 C 0 0 0 0 0 0 0.1219 2.8294 1.9316 O 0 0 0 0 0 0 -2.0126 1.2082 -5.5542 C 0 0 0 0 0 0 -2.9605 1.0320 -6.7443 C 0 0 0 0 0 0 -2.1889 0.5336 -7.9707 C 0 0 2 0 0 0 -1.7181 -0.4149 -7.7037 H 0 0 0 0 0 0 -1.0737 1.5211 -8.4379 C 0 0 2 0 0 0 -0.2042 0.7693 -9.4840 C 0 0 0 0 0 0 -1.6657 2.7940 -9.1259 C 0 0 0 0 0 0 -2.2437 2.4859 -10.3759 O 0 0 0 0 0 0 -3.1191 0.2444 -9.0011 O 0 0 0 0 0 0 -1.4251 3.6618 -5.8082 C 0 0 0 0 0 0 7.3618 2.6581 -2.8521 H 0 0 0 0 0 0 8.1256 4.0642 -3.5965 H 0 0 0 0 0 0 6.8943 4.2957 -2.3531 H 0 0 0 0 0 0 4.8077 2.8975 -2.9709 H 0 0 0 0 0 0 0.6659 3.8123 -7.7579 H 0 0 0 0 0 0 1.6025 2.4652 -8.3450 H 0 0 0 0 0 0 -1.3545 2.5643 -3.1786 H 0 0 0 0 0 0 -0.0675 3.7363 -3.2382 H 0 0 0 0 0 0 1.2752 3.5807 -1.5062 H 0 0 0 0 0 0 2.1849 1.3311 -0.0652 H 0 0 0 0 0 0 2.1673 2.9863 0.4890 H 0 0 0 0 0 0 -0.3123 -0.1485 0.6355 H 0 0 0 0 0 0 -1.9772 0.4412 2.7456 H 0 0 0 0 0 0 -1.2488 2.9980 3.4719 H 0 0 0 0 0 0 -1.6028 0.2280 -5.3053 H 0 0 0 0 0 0 -2.5979 1.5055 -4.6843 H 0 0 0 0 0 0 -3.7302 0.3090 -6.4717 H 0 0 0 0 0 0 -3.4879 1.9609 -6.9599 H 0 0 0 0 0 0 0.3552 -0.0540 -9.0402 H 0 0 0 0 0 0 -0.8096 0.3363 -10.2809 H 0 0 0 0 0 0 0.5086 1.4319 -9.9737 H 0 0 0 0 0 0 -2.4588 3.2468 -8.5407 H 0 0 0 0 0 0 -0.9109 3.5591 -9.2988 H 0 0 0 0 0 0 -2.7378 1.6797 -10.2291 H 0 0 0 0 0 0 -3.6566 -0.4862 -8.7287 H 0 0 0 0 0 0 -0.6346 4.4078 -5.8904 H 0 0 0 0 0 0 -2.1317 3.8559 -6.6046 H 0 0 0 0 0 0 -1.9731 3.8872 -4.8945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03841071 > 11_S_30_13_10_12 > 13_R_14_11_26_35 > 14_S_7_13_16_15 > 28_R_34_30_27_29 > 30_R_28_32_11_31 > -15.4551 > 8.13086e-05 > 1 > 11_S_30_13_10_12 > 13_R_14_11_26_35 > 14_S_7_13_16_15 > 28_R_34_30_27_29 > 30_R_28_32_11_31 $$$$ ZINC03841097 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -1.0479 -1.4296 -2.5803 C 0 0 0 0 0 0 -0.7352 -2.2155 -1.2747 C 0 0 1 0 0 0 0.6763 -1.8181 -0.7650 C 0 0 0 0 0 0 0.7416 -0.4135 -0.1575 C 0 0 0 0 0 0 -0.2190 -0.3023 1.0314 C 0 0 2 0 0 0 0.0722 -1.0572 1.7647 H 0 0 0 0 0 0 -1.7110 -0.5461 0.6419 C 0 0 1 0 0 0 -1.7976 -1.9170 -0.1387 C 0 0 1 0 0 0 -1.5415 -2.6504 0.6290 H 0 0 0 0 0 0 -3.2291 -2.3197 -0.5842 C 0 0 0 0 0 0 -3.2330 -3.7099 -1.1064 C 0 0 0 0 0 0 -2.1180 -4.3684 -1.5538 C 0 0 0 0 0 0 -2.3639 -5.7118 -1.8570 N 0 0 0 0 0 0 -3.6427 -6.0462 -1.6880 C 0 0 0 0 0 0 -4.6532 -4.7238 -1.1086 S 0 0 0 0 0 0 -4.0250 -7.3732 -1.9555 N 0 0 0 0 0 0 -5.2505 -7.9094 -1.9569 C 0 0 0 0 0 0 -6.2901 -7.2874 -1.7493 O 0 0 0 0 0 0 -5.3047 -9.4062 -2.2707 C 0 0 0 0 0 0 -3.9782 -9.9125 -2.4000 O 0 0 0 0 0 0 -3.9473 -11.2852 -2.7494 C 0 0 0 0 0 0 -0.7271 -3.7673 -1.6006 C 0 0 1 0 0 0 -0.1840 -4.2466 -0.7840 H 0 0 0 0 0 0 0.0253 -4.1293 -2.9139 C 0 0 0 0 0 0 0.5770 -5.5553 -2.9229 C 0 0 0 0 0 0 1.4501 -5.8842 -2.1233 O 0 0 0 0 0 0 0.0633 -6.3959 -3.8258 N 0 0 0 0 0 0 0.3399 -7.8227 -3.8748 C 0 0 0 0 0 0 -0.7304 -8.6105 -4.6195 C 0 0 0 0 0 0 -2.0562 -8.1308 -4.7391 C 0 0 0 0 0 0 -3.0258 -8.8832 -5.4297 C 0 0 0 0 0 0 -2.6813 -10.1227 -6.0007 C 0 0 0 0 0 0 -1.3669 -10.6112 -5.8768 C 0 0 0 0 0 0 -0.3964 -9.8582 -5.1873 C 0 0 0 0 0 0 -2.5118 -0.6925 1.9661 C 0 0 0 0 0 0 -2.3136 0.6542 -0.1581 C 0 0 0 0 0 0 -2.4764 1.7928 0.6595 O 0 0 0 0 0 0 -0.0237 0.9576 1.6521 O 0 0 0 0 0 0 -0.2691 -1.5525 -3.3318 H 0 0 0 0 0 0 -1.9808 -1.7592 -3.0378 H 0 0 0 0 0 0 -1.1230 -0.3597 -2.4383 H 0 0 0 0 0 0 1.4114 -1.8871 -1.5668 H 0 0 0 0 0 0 1.0099 -2.5263 -0.0047 H 0 0 0 0 0 0 0.5275 0.3445 -0.9105 H 0 0 0 0 0 0 1.7636 -0.2245 0.1731 H 0 0 0 0 0 0 -3.9311 -2.2597 0.2460 H 0 0 0 0 0 0 -3.6099 -1.6508 -1.3547 H 0 0 0 0 0 0 -3.2878 -8.0316 -2.1675 H 0 0 0 0 0 0 -5.8361 -9.9228 -1.4702 H 0 0 0 0 0 0 -5.8634 -9.5512 -3.1966 H 0 0 0 0 0 0 -4.4304 -11.8985 -1.9875 H 0 0 0 0 0 0 -4.4409 -11.4604 -3.7063 H 0 0 0 0 0 0 -2.9124 -11.6150 -2.8427 H 0 0 0 0 0 0 -0.6095 -3.9525 -3.7826 H 0 0 0 0 0 0 0.9019 -3.4968 -3.0388 H 0 0 0 0 0 0 -0.6586 -6.0541 -4.4387 H 0 0 0 0 0 0 1.3108 -7.9751 -4.3485 H 0 0 0 0 0 0 0.4135 -8.2240 -2.8618 H 0 0 0 0 0 0 -2.3481 -7.1892 -4.2983 H 0 0 0 0 0 0 -4.0365 -8.5109 -5.5162 H 0 0 0 0 0 0 -3.4255 -10.6999 -6.5302 H 0 0 0 0 0 0 -1.1017 -11.5641 -6.3118 H 0 0 0 0 0 0 0.6095 -10.2428 -5.0970 H 0 0 0 0 0 0 -2.3332 0.1425 2.6443 H 0 0 0 0 0 0 -3.5870 -0.7146 1.7927 H 0 0 0 0 0 0 -2.2430 -1.5961 2.5131 H 0 0 0 0 0 0 -1.6702 0.9702 -0.9722 H 0 0 0 0 0 0 -3.2874 0.4189 -0.5843 H 0 0 0 0 0 0 -1.6701 1.8479 1.1716 H 0 0 0 0 0 0 0.8443 0.9784 2.0304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 M END > ZINC03841097 > 2_R_22_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 22_S_12_2_24_23 > -4.67405 > 9.64027e-05 > 1 > 2_R_22_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 22_S_12_2_24_23 $$$$ ZINC03841305 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.5359 2.5706 5.0465 C 0 0 0 0 0 0 1.6911 1.0774 5.3133 C 0 0 0 0 0 0 2.5095 0.6354 6.3017 C 0 0 0 0 0 0 2.6476 -0.7868 6.5846 C 0 0 0 0 0 0 3.3671 -1.2750 7.4510 O 0 0 0 0 0 0 1.8780 -1.6152 5.7798 N 0 0 0 0 0 0 1.9351 -2.6060 5.9506 H 0 0 0 0 0 0 1.0307 -1.1975 4.7667 C 0 0 0 0 0 0 0.3948 -2.0369 4.1322 O 0 0 0 0 0 0 0.9505 0.1945 4.5197 N 0 0 0 0 0 0 0.0849 0.5930 3.4303 C 0 0 0 0 0 0 -1.3841 0.7850 3.8605 C 0 0 0 0 0 0 -2.3163 1.1321 2.6762 C 0 0 1 0 0 0 -2.2117 0.3070 1.9702 H 0 0 0 0 0 0 -3.8076 1.1250 3.0614 C 0 0 0 0 0 0 -4.1579 0.9048 4.2201 O 0 0 0 0 0 0 -4.6693 1.3337 2.0555 N 0 0 0 0 0 0 -5.9109 0.6549 2.1722 O 0 0 0 0 0 0 -1.8672 2.3744 2.0031 N 0 0 2 0 0 0 -2.1420 3.6557 2.6768 C 0 0 0 0 0 0 -1.7976 2.3645 0.2821 S 0 0 0 0 0 0 -1.5881 3.7519 -0.1531 O 0 0 0 0 0 0 -2.9623 1.5944 -0.1832 O 0 0 0 0 0 0 -0.2911 1.4450 -0.0202 C 0 0 0 0 0 0 0.9508 2.0865 0.1484 C 0 0 0 0 0 0 2.1423 1.3562 -0.0323 C 0 0 0 0 0 0 2.0906 -0.0080 -0.3847 C 0 0 0 0 0 0 0.8395 -0.6444 -0.5517 C 0 0 0 0 0 0 -0.3543 0.0833 -0.3745 C 0 0 0 0 0 0 3.2640 -0.7001 -0.5366 O 0 0 0 0 0 0 3.4595 -1.3720 -1.7155 C 0 0 0 0 0 0 3.4883 -0.6839 -2.9477 C 0 0 0 0 0 0 3.6936 -1.3917 -4.1483 C 0 0 0 0 0 0 3.8761 -2.7882 -4.1204 C 0 0 0 0 0 0 3.8558 -3.4760 -2.8913 C 0 0 0 0 0 0 3.6503 -2.7678 -1.6910 C 0 0 0 0 0 0 0.4975 2.8516 4.8744 H 0 0 0 0 0 0 1.8811 3.1557 5.8994 H 0 0 0 0 0 0 2.1288 2.8644 4.1799 H 0 0 0 0 0 0 3.0731 1.3347 6.9021 H 0 0 0 0 0 0 0.1822 -0.1521 2.6380 H 0 0 0 0 0 0 0.5085 1.5015 3.0073 H 0 0 0 0 0 0 -1.4568 1.5421 4.6405 H 0 0 0 0 0 0 -1.7364 -0.1394 4.3223 H 0 0 0 0 0 0 -4.3458 1.3445 1.0901 H 0 0 0 0 0 0 -6.4556 1.0537 1.5107 H 0 0 0 0 0 0 -3.1427 4.0088 2.4238 H 0 0 0 0 0 0 -2.0670 3.5667 3.7601 H 0 0 0 0 0 0 -1.4270 4.4122 2.3514 H 0 0 0 0 0 0 0.9780 3.1304 0.4257 H 0 0 0 0 0 0 3.0996 1.8388 0.1014 H 0 0 0 0 0 0 0.7972 -1.6921 -0.8134 H 0 0 0 0 0 0 -1.3130 -0.3994 -0.4963 H 0 0 0 0 0 0 3.3515 0.3872 -2.9711 H 0 0 0 0 0 0 3.7128 -0.8626 -5.0901 H 0 0 0 0 0 0 4.0348 -3.3313 -5.0413 H 0 0 0 0 0 0 3.9997 -4.5466 -2.8681 H 0 0 0 0 0 0 3.6370 -3.2943 -0.7479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03841305 > 13_S_19_15_12_14 > -23.4385 > 8.1786e-05 > 1 > 13_S_19_15_12_14 > 19_S_21_13_20 $$$$ ZINC03841617 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 9.8723 1.3852 2.5903 C 0 0 0 0 0 0 9.6446 2.0039 1.1812 C 0 0 1 0 0 0 10.7516 3.0546 0.8954 C 0 0 0 0 0 0 12.1241 2.4435 0.5979 C 0 0 0 0 0 0 12.0432 1.5205 -0.6225 C 0 0 2 0 0 0 11.6914 2.1168 -1.4671 H 0 0 0 0 0 0 11.0614 0.3233 -0.4232 C 0 0 1 0 0 0 9.6677 0.9040 0.0421 C 0 0 1 0 0 0 9.3290 1.4593 -0.8352 H 0 0 0 0 0 0 8.5625 -0.1642 0.2611 C 0 0 0 0 0 0 7.2516 0.4843 0.5226 C 0 0 0 0 0 0 7.0962 1.7848 0.9242 C 0 0 0 0 0 0 5.7551 2.1838 0.9917 N 0 0 0 0 0 0 4.9196 1.1906 0.6817 C 0 0 0 0 0 0 5.7273 -0.3183 0.2590 S 0 0 0 0 0 0 3.5365 1.4507 0.7013 N 0 0 0 0 0 0 2.5282 0.5931 0.5048 C 0 0 0 0 0 0 2.6564 -0.6117 0.2952 O 0 0 0 0 0 0 1.1879 1.2069 0.5719 C 0 0 0 0 0 0 -0.0532 0.6511 0.4225 C 0 0 0 0 0 0 -0.9957 1.7050 0.5854 C 0 0 0 0 0 0 -0.2619 2.8321 0.8237 C 0 0 0 0 0 0 1.0704 2.5474 0.8207 O 0 0 0 0 0 0 8.2435 2.7424 1.1660 C 0 0 1 0 0 0 8.2591 3.3946 0.2905 H 0 0 0 0 0 0 7.9883 3.6461 2.4045 C 0 0 0 0 0 0 7.1479 4.8808 2.0799 C 0 0 0 0 0 0 7.6253 5.7641 1.3736 O 0 0 0 0 0 0 5.9139 4.9284 2.6021 N 0 0 0 0 0 0 4.9280 6.0098 2.5252 C 0 0 0 0 0 0 5.4323 7.4452 2.6375 C 0 0 0 0 0 0 6.4020 7.8196 3.5881 C 0 0 0 0 0 0 6.8006 9.1651 3.6586 C 0 0 0 0 0 0 6.2151 10.0850 2.7729 C 0 0 0 0 0 0 5.2802 9.7423 1.8671 N 0 0 0 0 0 0 4.9098 8.4493 1.7986 C 0 0 0 0 0 0 10.8665 -0.3465 -1.8120 C 0 0 0 0 0 0 11.6360 -0.7514 0.5561 C 0 0 0 0 0 0 12.7295 -1.4387 -0.0123 O 0 0 0 0 0 0 13.3547 1.0928 -0.9511 O 0 0 0 0 0 0 10.7984 0.8321 2.6775 H 0 0 0 0 0 0 9.9310 2.1428 3.3703 H 0 0 0 0 0 0 9.0656 0.7086 2.8722 H 0 0 0 0 0 0 10.8535 3.7491 1.7290 H 0 0 0 0 0 0 10.4676 3.6703 0.0403 H 0 0 0 0 0 0 12.5092 1.9141 1.4690 H 0 0 0 0 0 0 12.8302 3.2520 0.4047 H 0 0 0 0 0 0 8.8025 -0.8177 1.0984 H 0 0 0 0 0 0 8.4625 -0.8092 -0.6106 H 0 0 0 0 0 0 3.2618 2.4036 0.8714 H 0 0 0 0 0 0 -0.2462 -0.3928 0.2187 H 0 0 0 0 0 0 -2.0735 1.6452 0.5333 H 0 0 0 0 0 0 -0.5166 3.8667 1.0067 H 0 0 0 0 0 0 7.5594 3.0724 3.2265 H 0 0 0 0 0 0 8.9227 4.0581 2.7796 H 0 0 0 0 0 0 5.6165 4.0919 3.0810 H 0 0 0 0 0 0 4.3988 5.8963 1.5777 H 0 0 0 0 0 0 4.1863 5.8527 3.3086 H 0 0 0 0 0 0 6.8338 7.0878 4.2546 H 0 0 0 0 0 0 7.5457 9.4872 4.3701 H 0 0 0 0 0 0 6.4993 11.1267 2.7987 H 0 0 0 0 0 0 4.1584 8.2132 1.0594 H 0 0 0 0 0 0 10.3389 0.3012 -2.5118 H 0 0 0 0 0 0 11.8189 -0.5957 -2.2810 H 0 0 0 0 0 0 10.3128 -1.2819 -1.7397 H 0 0 0 0 0 0 12.0113 -0.3128 1.4743 H 0 0 0 0 0 0 10.8937 -1.4984 0.8319 H 0 0 0 0 0 0 13.2592 -0.7602 -0.4305 H 0 0 0 0 0 0 13.8553 1.8431 -1.2400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 40 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03841617 > 2_R_24_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -22.5058 > 8.40185e-05 > 1 > 2_R_24_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841621 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 -1.5534 1.6361 5.0623 C 0 0 0 0 0 0 -2.4033 1.8365 3.7753 C 0 0 1 0 0 0 -2.8216 3.3281 3.6564 C 0 0 0 0 0 0 -1.6786 4.2642 3.2513 C 0 0 0 0 0 0 -1.0915 3.8418 1.9005 C 0 0 2 0 0 0 -1.8941 3.8797 1.1612 H 0 0 0 0 0 0 -0.5007 2.3968 1.9140 C 0 0 1 0 0 0 -1.6095 1.4177 2.4696 C 0 0 1 0 0 0 -2.3802 1.4547 1.6971 H 0 0 0 0 0 0 -1.1879 -0.0772 2.5020 C 0 0 0 0 0 0 -2.3107 -0.9461 2.9418 C 0 0 0 0 0 0 -3.4399 -0.5015 3.5744 C 0 0 0 0 0 0 -4.3669 -1.5236 3.8292 N 0 0 0 0 0 0 -3.9321 -2.7122 3.4104 C 0 0 0 0 0 0 -2.3429 -2.6635 2.6552 S 0 0 0 0 0 0 -4.6511 -3.8783 3.6085 N 0 0 0 0 0 0 -4.4436 -5.1491 3.2231 C 0 0 0 0 0 0 -4.1423 -5.4590 1.8795 C 0 0 0 0 0 0 -3.9397 -6.7967 1.4887 C 0 0 0 0 0 0 -4.0424 -7.8318 2.4375 C 0 0 0 0 0 0 -4.3501 -7.5272 3.7774 C 0 0 0 0 0 0 -4.5534 -6.1894 4.1689 C 0 0 0 0 0 0 -3.7134 0.9561 3.8850 C 0 0 1 0 0 0 -4.3631 1.3033 3.0793 H 0 0 0 0 0 0 -4.5048 1.1338 5.2138 C 0 0 0 0 0 0 -6.0208 1.1608 5.0101 C 0 0 0 0 0 0 -6.6482 2.2123 5.1078 O 0 0 0 0 0 0 -6.6344 0.0056 4.7360 N 0 0 0 0 0 0 -8.0533 -0.1153 4.4316 C 0 0 0 0 0 0 -8.9305 0.1151 5.6832 C 0 0 0 0 0 0 -10.8944 1.2682 4.6948 C 0 0 0 0 0 0 -12.4083 1.1698 4.4291 C 0 0 0 0 0 0 -13.0785 0.9377 5.6597 O 0 0 0 0 0 0 -12.6979 -0.2827 6.2781 C 0 0 0 0 0 0 -11.1939 -0.2261 6.6055 C 0 0 0 0 0 0 -0.2076 2.0063 0.4386 C 0 0 0 0 0 0 0.8426 2.3203 2.7116 C 0 0 0 0 0 0 1.8862 2.9857 2.0353 O 0 0 0 0 0 0 -0.1340 4.8086 1.5041 O 0 0 0 0 0 0 -2.0836 1.9396 5.9633 H 0 0 0 0 0 0 -1.2682 0.5941 5.2065 H 0 0 0 0 0 0 -0.6417 2.2205 5.0736 H 0 0 0 0 0 0 -3.2447 3.6918 4.5924 H 0 0 0 0 0 0 -3.6169 3.4334 2.9169 H 0 0 0 0 0 0 -0.9097 4.2930 4.0230 H 0 0 0 0 0 0 -2.0674 5.2810 3.1835 H 0 0 0 0 0 0 -0.8534 -0.4101 1.5203 H 0 0 0 0 0 0 -0.3497 -0.2358 3.1786 H 0 0 0 0 0 0 -5.2817 -3.7958 4.3865 H 0 0 0 0 0 0 -4.0653 -4.6761 1.1391 H 0 0 0 0 0 0 -3.7042 -7.0284 0.4600 H 0 0 0 0 0 0 -3.8833 -8.8583 2.1378 H 0 0 0 0 0 0 -4.4254 -8.3212 4.5062 H 0 0 0 0 0 0 -4.7800 -5.9751 5.2029 H 0 0 0 0 0 0 -4.2232 0.3775 5.9473 H 0 0 0 0 0 0 -4.2741 2.0890 5.6803 H 0 0 0 0 0 0 -6.0184 -0.7886 4.5644 H 0 0 0 0 0 0 -8.2884 0.5987 3.6408 H 0 0 0 0 0 0 -8.2268 -1.1092 4.0173 H 0 0 0 0 0 0 -8.6733 -0.6512 6.4169 H 0 0 0 0 0 0 -8.7048 1.0711 6.1595 H 0 0 0 0 0 0 -10.6926 2.1509 5.3057 H 0 0 0 0 0 0 -10.3761 1.4227 3.7481 H 0 0 0 0 0 0 -12.6356 0.3746 3.7169 H 0 0 0 0 0 0 -12.7766 2.1001 3.9947 H 0 0 0 0 0 0 -12.9323 -1.1277 5.6282 H 0 0 0 0 0 0 -13.2791 -0.4135 7.1919 H 0 0 0 0 0 0 -10.8848 -1.1708 7.0566 H 0 0 0 0 0 0 -11.0140 0.5519 7.3507 H 0 0 0 0 0 0 0.3473 1.0713 0.3673 H 0 0 0 0 0 0 0.4016 2.7561 -0.0673 H 0 0 0 0 0 0 -1.1185 1.9016 -0.1503 H 0 0 0 0 0 0 0.7724 2.7942 3.6848 H 0 0 0 0 0 0 1.1729 1.2961 2.8731 H 0 0 0 0 0 0 1.5063 3.8089 1.7296 H 0 0 0 0 0 0 -0.5729 5.6322 1.3416 H 0 0 0 0 0 0 -10.3867 0.0514 5.3876 N 0 3 0 0 0 0 -10.5226 -0.7334 4.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 77 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 31 77 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 35 77 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 36 72 1 0 0 0 37 38 1 0 0 0 37 73 1 0 0 0 37 74 1 0 0 0 38 75 1 0 0 0 39 76 1 0 0 0 77 78 1 0 0 0 M CHG 1 77 1 M END > ZINC03841621 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > 37.7629 > 7.01448e-05 > 1 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841624 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -0.6612 4.0275 3.0062 C 0 0 0 0 0 0 -0.8564 3.8942 1.4687 C 0 0 1 0 0 0 -1.9058 4.9339 0.9915 C 0 0 0 0 0 0 -1.3875 6.3751 0.9782 C 0 0 0 0 0 0 -0.1709 6.4951 0.0542 C 0 0 2 0 0 0 -0.4812 6.1830 -0.9452 H 0 0 0 0 0 0 1.0289 5.6000 0.4980 C 0 0 1 0 0 0 0.4986 4.1230 0.6798 C 0 0 1 0 0 0 0.2345 3.8307 -0.3388 H 0 0 0 0 0 0 1.5843 3.0924 1.0966 C 0 0 0 0 0 0 1.0314 1.7137 1.0764 C 0 0 0 0 0 0 -0.3050 1.4190 1.0885 C 0 0 0 0 0 0 -0.5650 0.0544 0.9485 N 0 0 0 0 0 0 0.5432 -0.6750 0.8899 C 0 0 0 0 0 0 2.0207 0.2819 0.9609 S 0 0 0 0 0 0 0.4994 -2.0526 0.7892 N 0 0 0 0 0 0 1.4080 -3.0320 0.9244 C 0 0 0 0 0 0 2.6453 -2.9829 0.2477 C 0 0 0 0 0 0 3.5752 -4.0306 0.3932 C 0 0 0 0 0 0 3.2704 -5.1361 1.2105 C 0 0 0 0 0 0 2.0322 -5.1937 1.8787 C 0 0 0 0 0 0 1.1023 -4.1458 1.7329 C 0 0 0 0 0 0 -1.4121 2.4466 1.1462 C 0 0 1 0 0 0 -1.8153 2.4933 0.1327 H 0 0 0 0 0 0 -2.5703 1.9837 2.0748 C 0 0 0 0 0 0 -3.5669 1.0546 1.3796 C 0 0 0 0 0 0 -4.3688 1.5186 0.5718 O 0 0 0 0 0 0 -3.5316 -0.2428 1.7049 N 0 0 0 0 0 0 -4.3881 -1.2687 1.1256 C 0 0 0 0 0 0 -3.7071 -1.9381 -0.0746 C 0 0 0 0 0 0 -2.6158 -2.7320 0.3747 O 0 0 0 0 0 0 -2.0225 -3.4577 -0.6920 C 0 0 0 0 0 0 2.0592 5.6035 -0.6655 C 0 0 0 0 0 0 1.7379 6.1585 1.7745 C 0 0 0 0 0 0 2.4311 7.3566 1.4995 O 0 0 0 0 0 0 0.1861 7.8639 -0.0450 O 0 0 0 0 0 0 -0.2532 4.9821 3.3119 H 0 0 0 0 0 0 -1.6004 3.9431 3.5508 H 0 0 0 0 0 0 -0.0016 3.2542 3.4002 H 0 0 0 0 0 0 -2.2386 4.6890 -0.0184 H 0 0 0 0 0 0 -2.8028 4.8909 1.6091 H 0 0 0 0 0 0 -2.1865 7.0285 0.6258 H 0 0 0 0 0 0 -1.1521 6.7111 1.9876 H 0 0 0 0 0 0 1.9658 3.3005 2.0951 H 0 0 0 0 0 0 2.4416 3.1324 0.4265 H 0 0 0 0 0 0 -0.4616 -2.3632 0.8690 H 0 0 0 0 0 0 2.8865 -2.1483 -0.3937 H 0 0 0 0 0 0 4.5212 -3.9860 -0.1262 H 0 0 0 0 0 0 3.9841 -5.9400 1.3220 H 0 0 0 0 0 0 1.7942 -6.0416 2.5040 H 0 0 0 0 0 0 0.1562 -4.2023 2.2519 H 0 0 0 0 0 0 -2.1839 1.5338 2.9899 H 0 0 0 0 0 0 -3.1737 2.8332 2.3877 H 0 0 0 0 0 0 -2.7530 -0.5616 2.2625 H 0 0 0 0 0 0 -4.6212 -2.0129 1.8871 H 0 0 0 0 0 0 -5.3418 -0.8368 0.8163 H 0 0 0 0 0 0 -4.4349 -2.5706 -0.5855 H 0 0 0 0 0 0 -3.3685 -1.1894 -0.7935 H 0 0 0 0 0 0 -2.7466 -4.1075 -1.1855 H 0 0 0 0 0 0 -1.5942 -2.7830 -1.4347 H 0 0 0 0 0 0 -1.2205 -4.0897 -0.3111 H 0 0 0 0 0 0 1.6799 5.0982 -1.5535 H 0 0 0 0 0 0 2.3203 6.6159 -0.9750 H 0 0 0 0 0 0 2.9956 5.1242 -0.3822 H 0 0 0 0 0 0 1.0340 6.4015 2.5632 H 0 0 0 0 0 0 2.4595 5.4560 2.1876 H 0 0 0 0 0 0 1.8345 7.8689 0.9542 H 0 0 0 0 0 0 -0.5143 8.3292 -0.4810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 M END > ZINC03841624 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -4.81798 > 9.92232e-05 > 1 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841625 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.5569 6.3147 3.0102 C 0 0 0 0 0 0 -1.5515 6.0727 1.4734 C 0 0 1 0 0 0 -2.5904 7.0090 0.7979 C 0 0 0 0 0 0 -2.1563 8.4763 0.7371 C 0 0 0 0 0 0 -0.8423 8.6118 -0.0390 C 0 0 2 0 0 0 -1.0062 8.2120 -1.0419 H 0 0 0 0 0 0 0.3400 7.8299 0.6152 C 0 0 1 0 0 0 -0.1239 6.3364 0.8391 C 0 0 1 0 0 0 -0.2409 5.9602 -0.1793 H 0 0 0 0 0 0 0.9594 5.4103 1.4577 C 0 0 0 0 0 0 0.4898 4.0013 1.5067 C 0 0 0 0 0 0 -0.8189 3.6151 1.3934 C 0 0 0 0 0 0 -0.9788 2.2241 1.3841 N 0 0 0 0 0 0 0.1765 1.5760 1.5082 C 0 0 0 0 0 0 1.5717 2.6415 1.6469 S 0 0 0 0 0 0 0.2444 0.1941 1.5462 N 0 0 0 0 0 0 1.2456 -0.6812 1.7353 C 0 0 0 0 0 0 2.4506 -0.5791 1.0081 C 0 0 0 0 0 0 3.4825 -1.5161 1.2101 C 0 0 0 0 0 0 3.3128 -2.5636 2.1358 C 0 0 0 0 0 0 2.1080 -2.6741 2.8563 C 0 0 0 0 0 0 1.0757 -1.7373 2.6539 C 0 0 0 0 0 0 -1.9740 4.5743 1.1886 C 0 0 1 0 0 0 -2.1956 4.5287 0.1204 H 0 0 0 0 0 0 -3.2603 4.1140 1.9346 C 0 0 0 0 0 0 -4.1701 3.2314 1.0777 C 0 0 0 0 0 0 -5.1689 3.7083 0.5450 O 0 0 0 0 0 0 -3.8269 1.9485 0.9539 N 0 0 0 0 0 0 -4.5368 0.9590 0.1635 C 0 0 0 0 0 0 -3.7002 -0.2302 -0.0551 C 0 0 0 0 0 0 -2.9715 -1.1948 -0.2265 C 0 0 0 0 0 0 1.5094 7.8243 -0.4083 C 0 0 0 0 0 0 0.8461 8.5183 1.9247 C 0 0 0 0 0 0 1.4934 9.7416 1.6494 O 0 0 0 0 0 0 -0.5538 9.9910 -0.1986 O 0 0 0 0 0 0 -0.8918 5.6277 3.5334 H 0 0 0 0 0 0 -1.2664 7.3187 3.2920 H 0 0 0 0 0 0 -2.5445 6.1820 3.4486 H 0 0 0 0 0 0 -2.7834 6.6745 -0.2227 H 0 0 0 0 0 0 -3.5531 6.9539 1.3057 H 0 0 0 0 0 0 -2.0691 8.8957 1.7390 H 0 0 0 0 0 0 -2.9405 9.0502 0.2418 H 0 0 0 0 0 0 1.2165 5.7233 2.4685 H 0 0 0 0 0 0 1.8827 5.4490 0.8816 H 0 0 0 0 0 0 -0.6731 -0.2059 1.6580 H 0 0 0 0 0 0 2.5895 0.2124 0.2862 H 0 0 0 0 0 0 4.4032 -1.4312 0.6517 H 0 0 0 0 0 0 4.1050 -3.2822 2.2911 H 0 0 0 0 0 0 1.9752 -3.4773 3.5662 H 0 0 0 0 0 0 0.1592 -1.8334 3.2176 H 0 0 0 0 0 0 -3.0185 3.6225 2.8775 H 0 0 0 0 0 0 -3.8846 4.9642 2.1996 H 0 0 0 0 0 0 -2.9224 1.6863 1.3315 H 0 0 0 0 0 0 -5.4536 0.6600 0.6729 H 0 0 0 0 0 0 -4.8130 1.3691 -0.8096 H 0 0 0 0 0 0 -2.3291 -2.0312 -0.3902 H 0 0 0 0 0 0 1.2764 7.2382 -1.2971 H 0 0 0 0 0 0 1.7507 8.8292 -0.7563 H 0 0 0 0 0 0 2.4271 7.4267 0.0237 H 0 0 0 0 0 0 0.0348 8.7599 2.6028 H 0 0 0 0 0 0 1.5529 7.8977 2.4723 H 0 0 0 0 0 0 0.9416 10.1736 0.9976 H 0 0 0 0 0 0 -1.2230 10.3800 -0.7445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 3 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03841625 > 2_R_23_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -2.86191 > 5.21526e-05 > 1 > 2_R_23_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841635 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.1019 3.8997 3.0007 C 0 0 0 0 0 0 3.0413 3.4207 1.8568 C 0 0 1 0 0 0 3.2692 1.8895 1.9816 C 0 0 0 0 0 0 2.0592 1.0464 1.5689 C 0 0 0 0 0 0 1.6779 1.3375 0.1137 C 0 0 2 0 0 0 2.5445 1.1059 -0.5092 H 0 0 0 0 0 0 1.2806 2.8275 -0.1303 C 0 0 1 0 0 0 2.4421 3.7422 0.4264 C 0 0 1 0 0 0 3.2762 3.5131 -0.2401 H 0 0 0 0 0 0 2.2142 5.2662 0.2309 C 0 0 0 0 0 0 3.4099 6.0410 0.6536 C 0 0 0 0 0 0 4.4129 5.5517 1.4474 C 0 0 0 0 0 0 5.4693 6.4562 1.6204 N 0 0 0 0 0 0 5.2451 7.6116 0.9984 C 0 0 0 0 0 0 3.7196 7.6721 0.1262 S 0 0 0 0 0 0 6.1296 8.6718 1.0351 N 0 0 0 0 0 0 6.0716 10.0177 0.5005 C 0 0 0 0 0 0 5.4782 10.9884 1.4952 C 0 0 0 0 0 0 6.1180 12.0675 1.9686 C 0 0 0 0 0 0 4.4410 4.1444 2.0043 C 0 0 1 0 0 0 5.1277 3.5946 1.3574 H 0 0 0 0 0 0 5.0366 4.1042 3.4390 C 0 0 0 0 0 0 6.5511 3.9005 3.4455 C 0 0 0 0 0 0 7.0054 2.7617 3.3712 O 0 0 0 0 0 0 7.3096 5.0013 3.5200 N 0 0 0 0 0 0 8.7553 5.1060 3.7132 C 0 0 0 0 0 0 9.3626 4.2062 4.7818 C 0 0 0 0 0 0 9.8565 2.9262 4.4640 C 0 0 0 0 0 0 10.4229 2.1471 5.4873 C 0 0 0 0 0 0 10.4664 2.6756 6.7881 C 0 0 0 0 0 0 9.9985 3.8986 7.1028 N 0 0 0 0 0 0 9.4551 4.6393 6.1182 C 0 0 0 0 0 0 1.1975 3.0351 -1.6682 C 0 0 0 0 0 0 -0.1172 3.1699 0.4809 C 0 0 0 0 0 0 -1.1603 2.5299 -0.2216 O 0 0 0 0 0 0 0.6532 0.4365 -0.2722 O 0 0 0 0 0 0 1.1132 3.4607 2.9623 H 0 0 0 0 0 0 2.4806 3.6361 3.9868 H 0 0 0 0 0 0 1.9744 4.9821 2.9971 H 0 0 0 0 0 0 4.1146 1.5880 1.3609 H 0 0 0 0 0 0 3.5491 1.6190 2.9996 H 0 0 0 0 0 0 1.2191 1.2210 2.2405 H 0 0 0 0 0 0 2.3157 -0.0077 1.6814 H 0 0 0 0 0 0 1.9998 5.4989 -0.8112 H 0 0 0 0 0 0 1.3566 5.6143 0.8045 H 0 0 0 0 0 0 6.9437 8.4900 1.6003 H 0 0 0 0 0 0 7.0765 10.3364 0.2202 H 0 0 0 0 0 0 5.4704 10.0280 -0.4099 H 0 0 0 0 0 0 4.4705 10.7805 1.8277 H 0 0 0 0 0 0 7.1241 12.3068 1.6565 H 0 0 0 0 0 0 5.6418 12.7286 2.6779 H 0 0 0 0 0 0 4.7497 4.9845 4.0151 H 0 0 0 0 0 0 4.6556 3.2516 3.9968 H 0 0 0 0 0 0 6.8054 5.8711 3.4062 H 0 0 0 0 0 0 9.2394 4.8921 2.7591 H 0 0 0 0 0 0 8.9963 6.1435 3.9468 H 0 0 0 0 0 0 9.7971 2.5460 3.4544 H 0 0 0 0 0 0 10.8061 1.1590 5.2822 H 0 0 0 0 0 0 10.8915 2.1015 7.5981 H 0 0 0 0 0 0 9.0884 5.6140 6.4053 H 0 0 0 0 0 0 0.5520 2.2964 -2.1444 H 0 0 0 0 0 0 0.7824 4.0088 -1.9260 H 0 0 0 0 0 0 2.1716 2.9485 -2.1490 H 0 0 0 0 0 0 -0.2088 2.8392 1.5099 H 0 0 0 0 0 0 -0.3266 4.2378 0.4632 H 0 0 0 0 0 0 -0.8480 1.6378 -0.3719 H 0 0 0 0 0 0 1.0037 -0.4434 -0.2638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC03841635 > 2_R_20_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 20_S_12_2_22_21 > -30.8365 > 9.07584e-05 > 1 > 2_R_20_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 20_S_12_2_22_21 $$$$ ZINC03841640 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 6.4718 -6.1426 -2.7420 C 0 0 0 0 0 0 5.9551 -6.0292 -1.2791 C 0 0 1 0 0 0 6.2009 -7.3747 -0.5453 C 0 0 0 0 0 0 7.6722 -7.6339 -0.2067 C 0 0 0 0 0 0 8.2163 -6.5190 0.6933 C 0 0 2 0 0 0 7.6075 -6.4976 1.5996 H 0 0 0 0 0 0 8.1577 -5.1074 0.0289 C 0 0 1 0 0 0 6.6838 -4.8675 -0.4866 C 0 0 1 0 0 0 6.1084 -4.8113 0.4401 H 0 0 0 0 0 0 6.4489 -3.4891 -1.1618 C 0 0 0 0 0 0 4.9994 -3.2790 -1.4066 C 0 0 0 0 0 0 4.0730 -4.2857 -1.4562 C 0 0 0 0 0 0 2.7606 -3.8150 -1.5453 N 0 0 0 0 0 0 2.6974 -2.4931 -1.6429 C 0 0 0 0 0 0 4.2690 -1.7030 -1.5551 S 0 0 0 0 0 0 1.4975 -1.8173 -1.7507 N 0 0 0 0 0 0 1.1905 -0.5093 -1.8143 C 0 0 0 0 0 0 1.7895 0.3389 -2.7667 C 0 0 0 0 0 0 1.4208 1.6936 -2.7941 C 0 0 0 0 0 0 0.4643 2.1476 -1.8706 C 0 0 0 0 0 0 -0.1185 1.3473 -0.9585 N 0 0 0 0 0 0 0.2420 0.0506 -0.9341 C 0 0 0 0 0 0 4.3929 -5.7567 -1.3051 C 0 0 1 0 0 0 4.0216 -6.0256 -0.3147 H 0 0 0 0 0 0 3.6174 -6.6256 -2.3376 C 0 0 0 0 0 0 2.1442 -6.8529 -1.9550 C 0 0 0 0 0 0 1.9211 -7.4270 -0.8881 O 0 0 0 0 0 0 1.1469 -6.4554 -2.7847 N 0 0 0 0 0 0 1.3796 -5.8209 -4.0863 C 0 0 0 0 0 0 -0.2608 -6.5097 -2.3674 C 0 0 0 0 0 0 -0.6921 -5.2899 -1.5661 C 0 0 0 0 0 0 -0.4553 -5.2270 -0.1767 C 0 0 0 0 0 0 -0.8700 -4.1034 0.5636 C 0 0 0 0 0 0 -1.5264 -3.0380 -0.0813 C 0 0 0 0 0 0 -1.7511 -3.0881 -1.4704 C 0 0 0 0 0 0 -1.3317 -4.2101 -2.2116 C 0 0 0 0 0 0 8.4555 -4.0644 1.1423 C 0 0 0 0 0 0 9.2343 -4.9407 -1.0922 C 0 0 0 0 0 0 10.5375 -4.8770 -0.5547 O 0 0 0 0 0 0 9.5296 -6.8677 1.0989 O 0 0 0 0 0 0 6.2138 -5.2628 -3.3317 H 0 0 0 0 0 0 7.5429 -6.2742 -2.8179 H 0 0 0 0 0 0 6.0522 -7.0033 -3.2613 H 0 0 0 0 0 0 5.6350 -7.3982 0.3875 H 0 0 0 0 0 0 5.8234 -8.2109 -1.1337 H 0 0 0 0 0 0 8.2666 -7.7344 -1.1144 H 0 0 0 0 0 0 7.7474 -8.5935 0.3062 H 0 0 0 0 0 0 6.9829 -3.4126 -2.1078 H 0 0 0 0 0 0 6.8161 -2.6769 -0.5364 H 0 0 0 0 0 0 0.7324 -2.4232 -1.4725 H 0 0 0 0 0 0 2.5163 -0.0413 -3.4696 H 0 0 0 0 0 0 1.8595 2.3720 -3.5097 H 0 0 0 0 0 0 0.1571 3.1830 -1.8658 H 0 0 0 0 0 0 -0.2393 -0.5562 -0.1825 H 0 0 0 0 0 0 3.7502 -6.2209 -3.3379 H 0 0 0 0 0 0 4.0365 -7.6291 -2.3691 H 0 0 0 0 0 0 1.9230 -6.4913 -4.7528 H 0 0 0 0 0 0 0.4522 -5.5466 -4.5890 H 0 0 0 0 0 0 1.9532 -4.9005 -3.9694 H 0 0 0 0 0 0 -0.9158 -6.6282 -3.2309 H 0 0 0 0 0 0 -0.4430 -7.4023 -1.7655 H 0 0 0 0 0 0 0.0454 -6.0430 0.3256 H 0 0 0 0 0 0 -0.6890 -4.0643 1.6280 H 0 0 0 0 0 0 -1.8566 -2.1829 0.4910 H 0 0 0 0 0 0 -2.2497 -2.2681 -1.9673 H 0 0 0 0 0 0 -1.5099 -4.2419 -3.2766 H 0 0 0 0 0 0 7.6648 -4.0233 1.8913 H 0 0 0 0 0 0 9.3763 -4.2941 1.6794 H 0 0 0 0 0 0 8.5852 -3.0613 0.7380 H 0 0 0 0 0 0 9.2445 -5.7792 -1.7803 H 0 0 0 0 0 0 9.0817 -4.0375 -1.6805 H 0 0 0 0 0 0 10.5671 -5.5677 0.1068 H 0 0 0 0 0 0 9.4826 -7.6335 1.6542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 40 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC03841640 > 2_R_23_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -9.51298 > 4.59946e-05 > 1 > 2_R_23_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841643 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -2.1422 -2.0292 -3.0389 C 0 0 0 0 0 0 -1.4824 -2.5711 -1.7383 C 0 0 1 0 0 0 -0.0419 -2.0041 -1.6177 C 0 0 0 0 0 0 0.0093 -0.5176 -1.2505 C 0 0 0 0 0 0 -0.6889 -0.2732 0.0919 C 0 0 2 0 0 0 -0.1757 -0.8704 0.8484 H 0 0 0 0 0 0 -2.1965 -0.6785 0.0831 C 0 0 1 0 0 0 -2.3058 -2.1625 -0.4490 C 0 0 1 0 0 0 -1.8220 -2.7414 0.3404 H 0 0 0 0 0 0 -3.7516 -2.7250 -0.4989 C 0 0 0 0 0 0 -3.7357 -4.1729 -0.8297 C 0 0 0 0 0 0 -2.6829 -4.8236 -1.4148 C 0 0 0 0 0 0 -2.8747 -6.2091 -1.5014 N 0 0 0 0 0 0 -4.0710 -6.5808 -1.0527 C 0 0 0 0 0 0 -5.0400 -5.2528 -0.4232 S 0 0 0 0 0 0 -4.4678 -7.9057 -1.0332 N 0 0 0 0 0 0 -5.5889 -8.5225 -0.6121 C 0 0 0 0 0 0 -6.8734 -8.0557 -0.9610 C 0 0 0 0 0 0 -7.9979 -8.7577 -0.4983 C 0 0 0 0 0 0 -7.8000 -9.9026 0.2916 C 0 0 0 0 0 0 -6.5791 -10.3643 0.6228 N 0 0 0 0 0 0 -5.5060 -9.6835 0.1852 C 0 0 0 0 0 0 -1.3901 -4.1513 -1.8294 C 0 0 1 0 0 0 -0.6550 -4.4550 -1.0816 H 0 0 0 0 0 0 -0.8849 -4.6740 -3.2039 C 0 0 0 0 0 0 -0.1183 -5.9921 -3.1069 C 0 0 0 0 0 0 1.0325 -6.0155 -2.6757 O 0 0 0 0 0 0 -0.7304 -7.1053 -3.5292 N 0 0 0 0 0 0 -0.1573 -8.4381 -3.3954 C 0 0 0 0 0 0 1.0222 -8.6623 -4.3708 C 0 0 0 0 0 0 0.9327 -11.1439 -4.5036 C 0 0 0 0 0 0 3.0715 -9.9663 -4.7737 C 0 0 0 0 0 0 -2.6847 -0.6588 1.5588 C 0 0 0 0 0 0 -3.0693 0.3324 -0.7306 C 0 0 0 0 0 0 -3.1915 1.5692 -0.0638 O 0 0 0 0 0 0 -0.5029 1.0839 0.4557 O 0 0 0 0 0 0 -1.5363 -2.2198 -3.9233 H 0 0 0 0 0 0 -3.1160 -2.4840 -3.2207 H 0 0 0 0 0 0 -2.2893 -0.9569 -3.0369 H 0 0 0 0 0 0 0.5132 -2.1524 -2.5437 H 0 0 0 0 0 0 0.5118 -2.5539 -0.8550 H 0 0 0 0 0 0 -0.4302 0.0918 -2.0398 H 0 0 0 0 0 0 1.0536 -0.2095 -1.1848 H 0 0 0 0 0 0 -4.2573 -2.5919 0.4565 H 0 0 0 0 0 0 -4.3565 -2.2027 -1.2387 H 0 0 0 0 0 0 -3.6644 -8.5114 -1.0673 H 0 0 0 0 0 0 -7.0008 -7.1784 -1.5781 H 0 0 0 0 0 0 -8.9964 -8.4273 -0.7430 H 0 0 0 0 0 0 -8.6439 -10.4659 0.6617 H 0 0 0 0 0 0 -4.5453 -10.0840 0.4746 H 0 0 0 0 0 0 -1.7053 -4.7449 -3.9190 H 0 0 0 0 0 0 -0.1678 -3.9781 -3.6352 H 0 0 0 0 0 0 -1.7124 -7.0175 -3.7616 H 0 0 0 0 0 0 0.1640 -8.5747 -2.3603 H 0 0 0 0 0 0 -0.9585 -9.1558 -3.5722 H 0 0 0 0 0 0 0.6761 -8.6063 -5.4046 H 0 0 0 0 0 0 1.7451 -7.8535 -4.2534 H 0 0 0 0 0 0 0.6756 -11.1389 -5.5644 H 0 0 0 0 0 0 1.4894 -12.0603 -4.2999 H 0 0 0 0 0 0 0.0066 -11.2036 -3.9313 H 0 0 0 0 0 0 3.6873 -9.1370 -4.4202 H 0 0 0 0 0 0 3.6062 -10.8877 -4.5367 H 0 0 0 0 0 0 2.9959 -9.8903 -5.8601 H 0 0 0 0 0 0 -2.4525 0.2860 2.0515 H 0 0 0 0 0 0 -3.7651 -0.7780 1.6332 H 0 0 0 0 0 0 -2.2195 -1.4402 2.1593 H 0 0 0 0 0 0 -2.6360 0.5654 -1.6976 H 0 0 0 0 0 0 -4.0781 -0.0370 -0.9055 H 0 0 0 0 0 0 -2.3099 1.7805 0.2414 H 0 0 0 0 0 0 0.4143 1.2327 0.6399 H 0 0 0 0 0 0 1.7315 -9.9475 -4.1369 N 0 3 0 0 0 0 1.9026 -9.9929 -3.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 71 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 71 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 32 71 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 69 1 0 0 0 36 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03841643 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -2.08755 > 4.97418e-05 > 1 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841646 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 1.9908 3.7727 2.7981 C 0 0 0 0 0 0 2.9188 3.3354 1.6287 C 0 0 1 0 0 0 3.1307 1.7982 1.6859 C 0 0 0 0 0 0 1.9078 0.9871 1.2474 C 0 0 0 0 0 0 1.5198 1.3434 -0.1914 C 0 0 2 0 0 0 2.3790 1.1277 -0.8301 H 0 0 0 0 0 0 1.1392 2.8469 -0.3705 C 0 0 1 0 0 0 2.3143 3.7238 0.2173 C 0 0 1 0 0 0 3.1416 3.5136 -0.4639 H 0 0 0 0 0 0 2.1030 5.2572 0.0896 C 0 0 0 0 0 0 3.3200 5.9938 0.5185 C 0 0 0 0 0 0 4.3225 5.4577 1.2817 C 0 0 0 0 0 0 5.4060 6.3273 1.4548 N 0 0 0 0 0 0 5.2021 7.5091 0.8814 C 0 0 0 0 0 0 3.6662 7.6288 0.0277 S 0 0 0 0 0 0 6.1463 8.5188 0.9230 N 0 0 0 0 0 0 6.2195 9.7370 0.3546 C 0 0 0 0 0 0 5.1509 10.6539 0.4249 C 0 0 0 0 0 0 5.2964 11.9121 -0.1812 C 0 0 0 0 0 0 6.5064 12.2095 -0.8298 C 0 0 0 0 0 0 7.5378 11.3471 -0.8968 N 0 0 0 0 0 0 7.3923 10.1415 -0.3171 C 0 0 0 0 0 0 4.3276 4.0370 1.8022 C 0 0 1 0 0 0 5.0137 3.4956 1.1478 H 0 0 0 0 0 0 4.9086 3.9554 3.2411 C 0 0 0 0 0 0 6.4316 3.8296 3.2622 C 0 0 0 0 0 0 6.9555 2.7764 2.9072 O 0 0 0 0 0 0 7.1266 4.8971 3.6720 N 0 0 0 0 0 0 8.5550 4.9504 3.9642 C 0 0 0 0 0 0 9.0153 3.9417 4.9716 C 0 0 0 0 0 0 9.3466 2.6161 4.9101 C 0 0 0 0 0 0 9.7045 2.2264 6.2304 C 0 0 0 0 0 0 9.5633 3.3441 7.0025 C 0 0 0 0 0 0 9.1424 4.3974 6.2501 O 0 0 0 0 0 0 1.0506 3.1194 -1.8981 C 0 0 0 0 0 0 -0.2510 3.1800 0.2625 C 0 0 0 0 0 0 -1.3060 2.5862 -0.4623 O 0 0 0 0 0 0 0.4810 0.4720 -0.6068 O 0 0 0 0 0 0 0.9939 3.3551 2.7411 H 0 0 0 0 0 0 2.3678 3.4515 3.7678 H 0 0 0 0 0 0 1.8840 4.8562 2.8493 H 0 0 0 0 0 0 3.9674 1.5145 1.0454 H 0 0 0 0 0 0 3.4160 1.4820 2.6890 H 0 0 0 0 0 0 1.0745 1.1430 1.9320 H 0 0 0 0 0 0 2.1525 -0.0737 1.3134 H 0 0 0 0 0 0 1.8718 5.5364 -0.9373 H 0 0 0 0 0 0 1.2621 5.5926 0.6946 H 0 0 0 0 0 0 7.0400 8.1431 1.2034 H 0 0 0 0 0 0 4.2348 10.4037 0.9394 H 0 0 0 0 0 0 4.4981 12.6379 -0.1480 H 0 0 0 0 0 0 6.6515 13.1687 -1.3048 H 0 0 0 0 0 0 8.2408 9.4767 -0.3919 H 0 0 0 0 0 0 4.5667 4.7908 3.8528 H 0 0 0 0 0 0 4.5668 3.0548 3.7466 H 0 0 0 0 0 0 6.5999 5.7397 3.8424 H 0 0 0 0 0 0 9.1018 4.8032 3.0319 H 0 0 0 0 0 0 8.8015 5.9549 4.3082 H 0 0 0 0 0 0 9.3195 2.0046 4.0191 H 0 0 0 0 0 0 10.0195 1.2511 6.5715 H 0 0 0 0 0 0 9.7095 3.5550 8.0521 H 0 0 0 0 0 0 0.3951 2.4078 -2.4011 H 0 0 0 0 0 0 0.6445 4.1071 -2.1132 H 0 0 0 0 0 0 2.0214 3.0427 -2.3874 H 0 0 0 0 0 0 -0.3425 2.8037 1.2757 H 0 0 0 0 0 0 -0.4453 4.2505 0.2945 H 0 0 0 0 0 0 -1.0071 1.6971 -0.6524 H 0 0 0 0 0 0 0.8225 -0.4107 -0.6444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03841646 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -33.1762 > 4.36265e-05 > 1 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841649 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.6235 -1.5843 -2.9421 C 0 0 0 0 0 0 -1.1727 -2.2596 -1.6151 C 0 0 1 0 0 0 0.1482 -1.6058 -1.1267 C 0 0 0 0 0 0 -0.0330 -0.1989 -0.5494 C 0 0 0 0 0 0 -0.9970 -0.2314 0.6412 C 0 0 2 0 0 0 -0.5783 -0.9082 1.3890 H 0 0 0 0 0 0 -2.4239 -0.7394 0.2626 C 0 0 1 0 0 0 -2.2701 -2.1249 -0.4805 C 0 0 1 0 0 0 -1.8863 -2.7821 0.3027 H 0 0 0 0 0 0 -3.6120 -2.7861 -0.9000 C 0 0 0 0 0 0 -3.3799 -4.1464 -1.4506 C 0 0 0 0 0 0 -2.1683 -4.6068 -1.8909 C 0 0 0 0 0 0 -2.1947 -5.9538 -2.2646 N 0 0 0 0 0 0 -3.4083 -6.4827 -2.1642 C 0 0 0 0 0 0 -4.6200 -5.3676 -1.5396 S 0 0 0 0 0 0 -3.6682 -7.7988 -2.4919 N 0 0 0 0 0 0 -4.7645 -8.5643 -2.3439 C 0 0 0 0 0 0 -5.9900 -8.2056 -2.9396 C 0 0 0 0 0 0 -7.1022 -9.0434 -2.7575 C 0 0 0 0 0 0 -6.9462 -10.2090 -1.9890 C 0 0 0 0 0 0 -5.7809 -10.5639 -1.4157 N 0 0 0 0 0 0 -4.7194 -9.7556 -1.5906 C 0 0 0 0 0 0 -0.8943 -3.7936 -1.8892 C 0 0 1 0 0 0 -0.3244 -4.1542 -1.0306 H 0 0 0 0 0 0 -0.0392 -4.0753 -3.1557 C 0 0 0 0 0 0 0.8838 -5.2832 -2.9950 C 0 0 0 0 0 0 1.8918 -5.1874 -2.2980 O 0 0 0 0 0 0 0.5578 -6.4024 -3.6504 N 0 0 0 0 0 0 1.3261 -7.6392 -3.6150 C 0 0 0 0 0 0 0.7457 -8.6115 -2.5825 C 0 0 0 0 0 0 -0.5300 -9.0548 -3.0253 O 0 0 0 0 0 0 -1.0489 -10.0872 -2.2044 C 0 0 0 0 0 0 -3.1913 -0.9864 1.5913 C 0 0 0 0 0 0 -3.2223 0.3172 -0.5685 C 0 0 0 0 0 0 -3.5727 1.4362 0.2166 O 0 0 0 0 0 0 -1.0235 1.0564 1.2344 O 0 0 0 0 0 0 -0.8505 -1.6211 -3.7081 H 0 0 0 0 0 0 -2.5040 -2.0675 -3.3655 H 0 0 0 0 0 0 -1.8544 -0.5321 -2.8376 H 0 0 0 0 0 0 0.8801 -1.5597 -1.9330 H 0 0 0 0 0 0 0.6071 -2.2273 -0.3560 H 0 0 0 0 0 0 -0.3765 0.4932 -1.3176 H 0 0 0 0 0 0 0.9407 0.1728 -0.2279 H 0 0 0 0 0 0 -4.2914 -2.8656 -0.0526 H 0 0 0 0 0 0 -4.1282 -2.1910 -1.6517 H 0 0 0 0 0 0 -2.7984 -8.3024 -2.6210 H 0 0 0 0 0 0 -6.0773 -7.3053 -3.5302 H 0 0 0 0 0 0 -8.0563 -8.7998 -3.1995 H 0 0 0 0 0 0 -7.7810 -10.8757 -1.8308 H 0 0 0 0 0 0 -3.8064 -10.0684 -1.1061 H 0 0 0 0 0 0 -0.6663 -4.1684 -4.0429 H 0 0 0 0 0 0 0.6409 -3.2498 -3.3546 H 0 0 0 0 0 0 -0.3565 -6.4469 -4.0772 H 0 0 0 0 0 0 1.3129 -8.0943 -4.6054 H 0 0 0 0 0 0 2.3739 -7.4362 -3.3851 H 0 0 0 0 0 0 1.4210 -9.4628 -2.4814 H 0 0 0 0 0 0 0.6694 -8.1385 -1.6017 H 0 0 0 0 0 0 -1.9977 -10.4338 -2.6128 H 0 0 0 0 0 0 -0.3757 -10.9447 -2.1652 H 0 0 0 0 0 0 -1.2234 -9.7310 -1.1881 H 0 0 0 0 0 0 -3.1643 -0.1143 2.2452 H 0 0 0 0 0 0 -4.2452 -1.2015 1.4193 H 0 0 0 0 0 0 -2.7699 -1.8131 2.1629 H 0 0 0 0 0 0 -2.6447 0.7097 -1.3985 H 0 0 0 0 0 0 -4.1448 -0.0898 -0.9783 H 0 0 0 0 0 0 -2.7871 1.6393 0.7240 H 0 0 0 0 0 0 -0.1694 1.2393 1.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC03841649 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -30.1745 > 8.12884e-05 > 1 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841650 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.7043 2.3903 -2.4638 C 0 0 0 0 0 0 1.6355 1.7295 -1.4079 C 0 0 1 0 0 0 1.0780 2.0108 0.0136 C 0 0 0 0 0 0 -0.1803 1.2072 0.3555 C 0 0 0 0 0 0 0.1062 -0.2955 0.2666 C 0 0 2 0 0 0 0.9131 -0.5215 0.9669 H 0 0 0 0 0 0 0.5495 -0.7539 -1.1583 C 0 0 1 0 0 0 1.7509 0.1633 -1.6176 C 0 0 1 0 0 0 2.5479 -0.1131 -0.9240 H 0 0 0 0 0 0 2.3320 -0.1836 -3.0155 C 0 0 0 0 0 0 3.5674 0.5995 -3.2734 C 0 0 0 0 0 0 3.9089 1.7435 -2.6036 C 0 0 0 0 0 0 5.1773 2.2184 -2.9469 N 0 0 0 0 0 0 5.7547 1.4941 -3.8967 C 0 0 0 0 0 0 4.7981 0.1057 -4.4059 S 0 0 0 0 0 0 7.0011 1.8186 -4.3977 N 0 0 0 0 0 0 7.8945 1.1614 -5.1596 C 0 0 0 0 0 0 7.5306 0.5553 -6.3789 C 0 0 0 0 0 0 8.5182 -0.1048 -7.1280 C 0 0 0 0 0 0 9.8329 -0.1288 -6.6336 C 0 0 0 0 0 0 10.1957 0.4537 -5.4754 N 0 0 0 0 0 0 9.2447 1.0817 -4.7601 C 0 0 0 0 0 0 3.0751 2.3827 -1.5150 C 0 0 1 0 0 0 3.5868 2.1317 -0.5843 H 0 0 0 0 0 0 3.0639 3.9354 -1.6304 C 0 0 0 0 0 0 4.3376 4.5882 -1.0643 C 0 0 0 0 0 0 4.5934 4.3887 0.1240 O 0 0 0 0 0 0 5.1318 5.3534 -1.8560 N 0 0 0 0 0 0 4.8164 5.6790 -3.2513 C 0 0 0 0 0 0 6.4096 5.8909 -1.3656 C 0 0 0 0 0 0 7.5533 5.0111 -1.6714 C 0 0 0 0 0 0 8.5028 4.2797 -1.9056 C 0 0 0 0 0 0 1.0757 -2.2106 -1.0281 C 0 0 0 0 0 0 -0.6411 -0.7574 -2.1715 C 0 0 0 0 0 0 -1.5659 -1.7829 -1.8809 O 0 0 0 0 0 0 -1.0353 -0.9996 0.7272 O 0 0 0 0 0 0 -0.2949 1.9753 -2.4845 H 0 0 0 0 0 0 0.5571 3.4527 -2.2743 H 0 0 0 0 0 0 1.1097 2.3046 -3.4721 H 0 0 0 0 0 0 0.8602 3.0709 0.1420 H 0 0 0 0 0 0 1.8367 1.7785 0.7628 H 0 0 0 0 0 0 -1.0088 1.4906 -0.2932 H 0 0 0 0 0 0 -0.4933 1.4653 1.3679 H 0 0 0 0 0 0 2.5711 -1.2432 -3.0899 H 0 0 0 0 0 0 1.6132 0.0246 -3.8067 H 0 0 0 0 0 0 7.4011 2.5513 -3.8283 H 0 0 0 0 0 0 6.5146 0.5991 -6.7424 H 0 0 0 0 0 0 8.2749 -0.5809 -8.0657 H 0 0 0 0 0 0 10.6162 -0.6264 -7.1861 H 0 0 0 0 0 0 9.5727 1.5371 -3.8368 H 0 0 0 0 0 0 2.8370 4.2319 -2.6517 H 0 0 0 0 0 0 2.2652 4.3520 -1.0209 H 0 0 0 0 0 0 3.8771 6.2289 -3.3170 H 0 0 0 0 0 0 5.5860 6.2952 -3.7167 H 0 0 0 0 0 0 4.7349 4.7737 -3.8538 H 0 0 0 0 0 0 6.6099 6.8700 -1.8009 H 0 0 0 0 0 0 6.3933 6.0492 -0.2858 H 0 0 0 0 0 0 9.3414 3.6447 -2.0838 H 0 0 0 0 0 0 0.3566 -2.8600 -0.5279 H 0 0 0 0 0 0 1.2656 -2.6643 -2.0001 H 0 0 0 0 0 0 1.9963 -2.2661 -0.4474 H 0 0 0 0 0 0 -1.2094 0.1660 -2.1413 H 0 0 0 0 0 0 -0.3097 -0.9025 -3.1981 H 0 0 0 0 0 0 -1.6777 -1.7544 -0.9310 H 0 0 0 0 0 0 -1.1495 -0.8216 1.6505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 3 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC03841650 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -11.3037 > 5.37623e-05 > 1 > 2_R_23_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03841653 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -3.6976 -5.3753 -2.6794 C 0 0 0 0 0 0 -3.7821 -4.9967 -1.1734 C 0 0 1 0 0 0 -4.8416 -5.8946 -0.4795 C 0 0 0 0 0 0 -4.3881 -7.3437 -0.2775 C 0 0 0 0 0 0 -3.1187 -7.3905 0.5797 C 0 0 2 0 0 0 -3.3475 -6.9183 1.5374 H 0 0 0 0 0 0 -1.9133 -6.6361 -0.0644 C 0 0 1 0 0 0 -2.3901 -5.1772 -0.4385 C 0 0 1 0 0 0 -2.5738 -4.7230 0.5376 H 0 0 0 0 0 0 -1.2916 -4.2795 -1.0706 C 0 0 0 0 0 0 -1.7764 -2.8818 -1.2009 C 0 0 0 0 0 0 -3.0965 -2.5199 -1.1860 C 0 0 0 0 0 0 -3.2805 -1.1348 -1.1935 N 0 0 0 0 0 0 -2.1379 -0.4645 -1.2885 C 0 0 0 0 0 0 -0.7139 -1.5014 -1.2924 S 0 0 0 0 0 0 -2.1060 0.9171 -1.3526 N 0 0 0 0 0 0 -1.1270 1.8354 -1.2741 C 0 0 0 0 0 0 0.0430 1.7228 -2.0548 C 0 0 0 0 0 0 1.0505 2.7034 -1.9682 C 0 0 0 0 0 0 0.8930 3.8064 -1.1070 C 0 0 0 0 0 0 -0.2780 3.9298 -0.3333 C 0 0 0 0 0 0 -1.2850 2.9477 -0.4200 C 0 0 0 0 0 0 -0.4453 4.9969 0.5007 O 0 0 0 0 0 0 -4.2523 -3.4882 -1.0509 C 0 0 1 0 0 0 -4.6024 -3.3667 -0.0244 H 0 0 0 0 0 0 -5.4396 -3.1134 -1.9873 C 0 0 0 0 0 0 -6.2826 -1.9463 -1.4438 C 0 0 0 0 0 0 -6.8261 -2.1027 -0.3495 O 0 0 0 0 0 0 -6.3959 -0.7916 -2.1478 N 0 0 0 0 0 0 -5.8330 -0.5957 -3.4876 C 0 0 0 0 0 0 -7.0226 0.3998 -1.5611 C 0 0 0 0 0 0 -6.0001 1.2216 -0.7976 C 0 0 0 0 0 0 -5.7116 2.5076 -1.0493 C 0 0 0 0 0 0 -0.8107 -6.5198 1.0250 C 0 0 0 0 0 0 -1.3135 -7.4154 -1.2796 C 0 0 0 0 0 0 -0.6504 -8.5903 -0.8657 O 0 0 0 0 0 0 -2.8157 -8.7468 0.8620 O 0 0 0 0 0 0 -3.0414 -4.7015 -3.2304 H 0 0 0 0 0 0 -3.3437 -6.3823 -2.8570 H 0 0 0 0 0 0 -4.6703 -5.3354 -3.1678 H 0 0 0 0 0 0 -5.0929 -5.4838 0.4998 H 0 0 0 0 0 0 -5.7757 -5.8965 -1.0408 H 0 0 0 0 0 0 -5.1897 -7.8932 0.2176 H 0 0 0 0 0 0 -4.2360 -7.8390 -1.2361 H 0 0 0 0 0 0 -0.3877 -4.2777 -0.4635 H 0 0 0 0 0 0 -0.9991 -4.6433 -2.0544 H 0 0 0 0 0 0 -3.0281 1.2854 -1.1734 H 0 0 0 0 0 0 0.1725 0.8902 -2.7305 H 0 0 0 0 0 0 1.9437 2.6092 -2.5677 H 0 0 0 0 0 0 1.6737 4.5509 -1.0522 H 0 0 0 0 0 0 -2.1753 3.0541 0.1821 H 0 0 0 0 0 0 0.2847 5.5964 0.5069 H 0 0 0 0 0 0 -5.0805 -2.9552 -3.0012 H 0 0 0 0 0 0 -6.1435 -3.9402 -2.0512 H 0 0 0 0 0 0 -6.2601 -1.3081 -4.1940 H 0 0 0 0 0 0 -6.0273 0.4036 -3.8776 H 0 0 0 0 0 0 -4.7497 -0.7200 -3.4770 H 0 0 0 0 0 0 -7.4997 1.0078 -2.3305 H 0 0 0 0 0 0 -7.8257 0.1229 -0.8753 H 0 0 0 0 0 0 -5.4861 0.7075 0.0040 H 0 0 0 0 0 0 -6.2064 3.0507 -1.8413 H 0 0 0 0 0 0 -4.9744 3.0377 -0.4636 H 0 0 0 0 0 0 -0.5762 -7.4866 1.4716 H 0 0 0 0 0 0 0.1263 -6.1409 0.6186 H 0 0 0 0 0 0 -1.1083 -5.8662 1.8448 H 0 0 0 0 0 0 -2.0779 -7.7417 -1.9766 H 0 0 0 0 0 0 -0.5954 -6.8187 -1.8394 H 0 0 0 0 0 0 -1.2299 -8.9862 -0.2152 H 0 0 0 0 0 0 -3.5004 -9.1027 1.4112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 M END > ZINC03841653 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 22.9243 > 0.000124078 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841655 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 1.9560 2.8312 3.7293 C 0 0 0 0 0 0 2.7077 2.7329 2.3708 C 0 0 1 0 0 0 3.1390 1.2617 2.1220 C 0 0 0 0 0 0 1.9834 0.3323 1.7397 C 0 0 0 0 0 0 1.2961 0.8323 0.4650 C 0 0 2 0 0 0 2.0474 0.8644 -0.3268 H 0 0 0 0 0 0 0.6814 2.2591 0.6188 C 0 0 1 0 0 0 1.8092 3.2231 1.1618 C 0 0 1 0 0 0 2.5203 3.2601 0.3340 H 0 0 0 0 0 0 1.3645 4.7011 1.3391 C 0 0 0 0 0 0 2.5126 5.5612 1.7281 C 0 0 0 0 0 0 3.6994 5.0950 2.2265 C 0 0 0 0 0 0 4.6441 6.1093 2.4329 N 0 0 0 0 0 0 4.1708 7.3141 2.1211 C 0 0 0 0 0 0 2.5100 7.2926 1.5356 S 0 0 0 0 0 0 4.9211 8.4675 2.2732 N 0 0 0 0 0 0 4.6529 9.7743 2.1001 C 0 0 0 0 0 0 4.9949 10.6891 3.1170 C 0 0 0 0 0 0 4.7330 12.0630 2.9511 C 0 0 0 0 0 0 4.1344 12.5303 1.7654 C 0 0 0 0 0 0 3.7999 11.6246 0.7418 C 0 0 0 0 0 0 4.0615 10.2485 0.9076 C 0 0 0 0 0 0 3.2264 12.0923 -0.4049 O 0 0 0 0 0 0 4.0109 3.6279 2.4386 C 0 0 1 0 0 0 4.6118 3.3365 1.5747 H 0 0 0 0 0 0 4.8899 3.3937 3.7006 C 0 0 0 0 0 0 6.3882 3.3885 3.3922 C 0 0 0 0 0 0 6.9874 2.3202 3.2928 O 0 0 0 0 0 0 6.9808 4.5778 3.2502 N 0 0 0 0 0 0 8.3589 4.7977 2.9620 C 0 0 0 0 0 0 9.0105 6.0366 3.5387 C 0 0 0 0 0 0 8.7078 5.9678 2.0668 C 0 0 0 0 0 0 0.2772 2.7413 -0.8022 C 0 0 0 0 0 0 -0.6025 2.2520 1.5112 C 0 0 0 0 0 0 -1.6762 1.6004 0.8682 O 0 0 0 0 0 0 0.3330 -0.1290 0.0660 O 0 0 0 0 0 0 1.0429 2.2504 3.7619 H 0 0 0 0 0 0 2.5491 2.4557 4.5613 H 0 0 0 0 0 0 1.6928 3.8594 3.9768 H 0 0 0 0 0 0 3.8793 1.2218 1.3213 H 0 0 0 0 0 0 3.6395 0.8486 2.9976 H 0 0 0 0 0 0 1.2738 0.2393 2.5614 H 0 0 0 0 0 0 2.3827 -0.6696 1.5772 H 0 0 0 0 0 0 0.9327 5.0923 0.4190 H 0 0 0 0 0 0 0.5925 4.7923 2.1016 H 0 0 0 0 0 0 5.7479 8.2938 2.8217 H 0 0 0 0 0 0 5.4512 10.3474 4.0349 H 0 0 0 0 0 0 4.9905 12.7607 3.7342 H 0 0 0 0 0 0 3.9340 13.5847 1.6390 H 0 0 0 0 0 0 3.8163 9.5539 0.1184 H 0 0 0 0 0 0 3.0365 11.4199 -1.0407 H 0 0 0 0 0 0 4.6564 4.1103 4.4886 H 0 0 0 0 0 0 4.7021 2.4136 4.1332 H 0 0 0 0 0 0 6.3599 5.3796 3.2388 H 0 0 0 0 0 0 8.9947 3.9167 2.8731 H 0 0 0 0 0 0 8.4001 6.6998 4.1487 H 0 0 0 0 0 0 10.0531 5.9576 3.8415 H 0 0 0 0 0 0 9.5477 5.8426 1.3858 H 0 0 0 0 0 0 7.8927 6.5826 1.6885 H 0 0 0 0 0 0 -0.3541 2.0145 -1.3143 H 0 0 0 0 0 0 -0.2949 3.6679 -0.7706 H 0 0 0 0 0 0 1.1428 2.9036 -1.4442 H 0 0 0 0 0 0 -0.4519 1.7214 2.4452 H 0 0 0 0 0 0 -0.9403 3.2564 1.7596 H 0 0 0 0 0 0 -1.2933 0.8141 0.4794 H 0 0 0 0 0 0 0.7819 -0.9282 -0.1727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03841655 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 23.1785 > 9.66589e-05 > 1 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841656 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.9707 3.0703 3.7645 C 0 0 0 0 0 0 2.7421 2.8929 2.4251 C 0 0 1 0 0 0 3.2233 1.4219 2.2945 C 0 0 0 0 0 0 2.1032 0.4287 1.9719 C 0 0 0 0 0 0 1.4167 0.8079 0.6557 C 0 0 2 0 0 0 2.1769 0.8051 -0.1282 H 0 0 0 0 0 0 0.7544 2.2212 0.6943 C 0 0 1 0 0 0 1.8439 3.2601 1.1733 C 0 0 1 0 0 0 2.5639 3.2574 0.3524 H 0 0 0 0 0 0 1.3503 4.7323 1.2320 C 0 0 0 0 0 0 2.4628 5.6570 1.5741 C 0 0 0 0 0 0 3.6580 5.2692 2.1177 C 0 0 0 0 0 0 4.5643 6.3281 2.2667 N 0 0 0 0 0 0 4.0493 7.4923 1.8752 C 0 0 0 0 0 0 2.4002 7.3706 1.2690 S 0 0 0 0 0 0 4.7490 8.6832 1.9694 N 0 0 0 0 0 0 4.4298 9.9640 1.7102 C 0 0 0 0 0 0 4.7044 10.9527 2.6772 C 0 0 0 0 0 0 4.3880 12.3011 2.4210 C 0 0 0 0 0 0 3.8021 12.6689 1.1946 C 0 0 0 0 0 0 3.5346 11.6892 0.2207 C 0 0 0 0 0 0 3.8508 10.3386 0.4769 C 0 0 0 0 0 0 2.9724 12.0608 -0.9660 O 0 0 0 0 0 0 4.0148 3.8325 2.4355 C 0 0 1 0 0 0 4.6306 3.4999 1.5974 H 0 0 0 0 0 0 4.8916 3.7199 3.7150 C 0 0 0 0 0 0 6.3900 3.7118 3.4109 C 0 0 0 0 0 0 6.9979 2.6450 3.3782 O 0 0 0 0 0 0 6.9680 4.8934 3.1751 N 0 0 0 0 0 0 8.3954 5.1740 3.0696 C 0 0 0 0 0 0 9.1991 4.7299 4.2532 C 0 0 0 0 0 0 9.7082 3.5286 4.6635 C 0 0 0 0 0 0 10.3819 3.7725 5.8922 C 0 0 0 0 0 0 10.2329 5.1066 6.1432 C 0 0 0 0 0 0 9.5131 5.7038 5.1542 O 0 0 0 0 0 0 0.3522 2.5809 -0.7631 C 0 0 0 0 0 0 -0.5395 2.2393 1.5721 C 0 0 0 0 0 0 -1.5830 1.5040 0.9707 O 0 0 0 0 0 0 0.4905 -0.2122 0.3206 O 0 0 0 0 0 0 1.0784 2.4612 3.8342 H 0 0 0 0 0 0 2.5663 2.7833 4.6293 H 0 0 0 0 0 0 1.6685 4.1047 3.9279 H 0 0 0 0 0 0 3.9753 1.3456 1.5075 H 0 0 0 0 0 0 3.7251 1.0936 3.2046 H 0 0 0 0 0 0 1.3864 0.3749 2.7909 H 0 0 0 0 0 0 2.5365 -0.5689 1.8903 H 0 0 0 0 0 0 0.9231 5.0394 0.2785 H 0 0 0 0 0 0 0.5623 4.8547 1.9734 H 0 0 0 0 0 0 5.5619 8.5798 2.5551 H 0 0 0 0 0 0 5.1499 10.6877 3.6253 H 0 0 0 0 0 0 4.5939 13.0554 3.1659 H 0 0 0 0 0 0 3.5599 13.7038 0.9990 H 0 0 0 0 0 0 3.6568 9.5872 -0.2736 H 0 0 0 0 0 0 2.8268 11.3431 -1.5628 H 0 0 0 0 0 0 4.6445 4.4959 4.4401 H 0 0 0 0 0 0 4.7184 2.7774 4.2292 H 0 0 0 0 0 0 6.3381 5.6842 3.1079 H 0 0 0 0 0 0 8.7765 4.6853 2.1721 H 0 0 0 0 0 0 8.5266 6.2449 2.9139 H 0 0 0 0 0 0 9.5940 2.5888 4.1417 H 0 0 0 0 0 0 10.9038 3.0606 6.5150 H 0 0 0 0 0 0 10.5557 5.7614 6.9399 H 0 0 0 0 0 0 -0.2498 1.7974 -1.2243 H 0 0 0 0 0 0 -0.2490 3.4883 -0.8075 H 0 0 0 0 0 0 1.2199 2.7219 -1.4072 H 0 0 0 0 0 0 -0.3829 1.7877 2.5458 H 0 0 0 0 0 0 -0.9135 3.2477 1.7387 H 0 0 0 0 0 0 -1.1693 0.7041 0.6468 H 0 0 0 0 0 0 0.9680 -1.0123 0.1504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC03841656 > 2_R_24_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -2.31061 > 6.27685e-05 > 1 > 2_R_24_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841657 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -1.1694 -2.5407 0.0825 C 0 0 0 0 0 0 -2.6584 -2.7024 0.4175 C 0 0 0 0 0 0 -2.9128 -3.9175 1.3208 C 0 0 0 0 0 0 -3.1428 -1.4869 1.0601 N 0 0 0 0 0 0 -4.3514 -0.9387 0.8850 C 0 0 0 0 0 0 -5.2245 -1.4416 0.1813 O 0 0 0 0 0 0 -4.6343 0.3707 1.6206 C 0 0 0 0 0 0 -4.5244 1.6155 0.6961 C 0 0 2 0 0 0 -4.7575 1.2816 -0.3170 H 0 0 0 0 0 0 -3.1057 2.1388 0.6237 C 0 0 0 0 0 0 -2.7784 3.4670 0.5657 C 0 0 0 0 0 0 -1.0611 3.7188 0.4134 S 0 0 0 0 0 0 -0.8536 1.9699 0.3905 C 0 0 0 0 0 0 -1.9949 1.2953 0.5035 N 0 0 0 0 0 0 0.3722 1.3352 0.2853 N 0 0 0 0 0 0 1.6464 1.7661 0.2908 C 0 0 0 0 0 0 2.0619 2.8193 -0.5517 C 0 0 0 0 0 0 3.4034 3.2484 -0.5420 C 0 0 0 0 0 0 4.3404 2.6242 0.3040 C 0 0 0 0 0 0 3.9337 1.5652 1.1394 C 0 0 0 0 0 0 2.5911 1.1367 1.1291 C 0 0 0 0 0 0 4.8329 0.9487 1.9602 O 0 0 0 0 0 0 -3.7646 4.5782 0.5713 C 0 0 0 0 0 0 -5.1806 4.0609 0.1976 C 0 0 1 0 0 0 -5.0606 3.6734 -0.8163 H 0 0 0 0 0 0 -5.5639 2.7640 1.0223 C 0 0 1 0 0 0 -6.9745 2.2822 0.5864 C 0 0 0 0 0 0 -8.0314 3.3904 0.5722 C 0 0 0 0 0 0 -7.6141 4.5127 -0.3838 C 0 0 2 0 0 0 -7.4951 4.0753 -1.3773 H 0 0 0 0 0 0 -6.2678 5.1930 0.0185 C 0 0 2 0 0 0 -5.8352 6.0945 -1.1713 C 0 0 0 0 0 0 -6.4225 6.1002 1.2823 C 0 0 0 0 0 0 -7.1922 7.2496 1.0034 O 0 0 0 0 0 0 -8.6803 5.4427 -0.4791 O 0 0 0 0 0 0 -5.5584 3.0274 2.5554 C 0 0 0 0 0 0 -0.5672 -2.3980 0.9802 H 0 0 0 0 0 0 -0.7885 -3.4217 -0.4352 H 0 0 0 0 0 0 -1.0066 -1.6830 -0.5720 H 0 0 0 0 0 0 -3.1962 -2.8520 -0.5217 H 0 0 0 0 0 0 -3.9781 -4.0361 1.5240 H 0 0 0 0 0 0 -2.5684 -4.8369 0.8466 H 0 0 0 0 0 0 -2.3987 -3.8227 2.2776 H 0 0 0 0 0 0 -2.4752 -0.9359 1.5793 H 0 0 0 0 0 0 -4.0038 0.4767 2.5039 H 0 0 0 0 0 0 -5.6495 0.2499 1.9919 H 0 0 0 0 0 0 0.2764 0.3482 0.4610 H 0 0 0 0 0 0 1.3580 3.2992 -1.2160 H 0 0 0 0 0 0 3.7130 4.0560 -1.1886 H 0 0 0 0 0 0 5.3658 2.9638 0.2998 H 0 0 0 0 0 0 2.2948 0.3256 1.7778 H 0 0 0 0 0 0 5.7063 1.3048 1.9075 H 0 0 0 0 0 0 -3.7599 5.0415 1.5568 H 0 0 0 0 0 0 -3.4299 5.3431 -0.1278 H 0 0 0 0 0 0 -7.3262 1.4756 1.2294 H 0 0 0 0 0 0 -6.9268 1.8521 -0.4154 H 0 0 0 0 0 0 -8.2056 3.7719 1.5779 H 0 0 0 0 0 0 -8.9804 2.9612 0.2483 H 0 0 0 0 0 0 -5.5727 5.5129 -2.0548 H 0 0 0 0 0 0 -6.6303 6.7757 -1.4759 H 0 0 0 0 0 0 -4.9816 6.7220 -0.9179 H 0 0 0 0 0 0 -6.9344 5.5928 2.0929 H 0 0 0 0 0 0 -5.4631 6.4412 1.6669 H 0 0 0 0 0 0 -7.9284 6.9342 0.4795 H 0 0 0 0 0 0 -9.4195 5.0155 -0.8892 H 0 0 0 0 0 0 -6.2319 3.8170 2.8628 H 0 0 0 0 0 0 -5.8775 2.1567 3.1260 H 0 0 0 0 0 0 -4.5653 3.2904 2.9195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 M END > ZINC03841657 > 8_S_10_26_7_9 > 24_S_31_26_23_25 > 26_R_8_24_27_36 > 29_R_35_31_28_30 > 31_R_29_33_24_32 > 7.63258 > 6.56122e-05 > 1 > 8_S_10_26_7_9 > 24_S_31_26_23_25 > 26_R_8_24_27_36 > 29_R_35_31_28_30 > 31_R_29_33_24_32 $$$$ ZINC03841658 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -6.0646 3.0600 2.4545 C 0 0 0 0 0 0 -5.8954 2.7727 0.9350 C 0 0 1 0 0 0 -7.2809 2.4449 0.3163 C 0 0 0 0 0 0 -8.1947 3.6644 0.1635 C 0 0 0 0 0 0 -7.5317 4.7181 -0.7301 C 0 0 2 0 0 0 -7.3345 4.2547 -1.6990 H 0 0 0 0 0 0 -6.1808 5.2496 -0.1556 C 0 0 1 0 0 0 -5.2619 4.0061 0.1682 C 0 0 1 0 0 0 -5.0537 3.5915 -0.8204 H 0 0 0 0 0 0 -3.8577 4.3672 0.7273 C 0 0 0 0 0 0 -3.0111 3.1516 0.8390 C 0 0 0 0 0 0 -3.4964 1.8719 0.8415 C 0 0 0 0 0 0 -2.4889 0.9053 0.8415 N 0 0 0 0 0 0 -1.2719 1.4336 0.8979 C 0 0 0 0 0 0 -1.2691 3.1955 0.9107 S 0 0 0 0 0 0 -0.1395 0.6428 0.9471 N 0 0 0 0 0 0 1.1558 0.8740 1.2239 C 0 0 0 0 0 0 1.8625 1.9186 0.5911 C 0 0 0 0 0 0 3.2233 2.1336 0.8842 C 0 0 0 0 0 0 3.8892 1.3023 1.8054 C 0 0 0 0 0 0 3.1919 0.2502 2.4313 C 0 0 0 0 0 0 1.8301 0.0365 2.1379 C 0 0 0 0 0 0 3.8281 -0.5664 3.3205 O 0 0 0 0 0 0 -4.9606 1.5071 0.7537 C 0 0 1 0 0 0 -5.1108 1.1612 -0.2709 H 0 0 0 0 0 0 -5.3071 0.3157 1.6909 C 0 0 0 0 0 0 -5.0029 -1.0487 1.0698 C 0 0 0 0 0 0 -5.7334 -1.4900 0.1851 O 0 0 0 0 0 0 -3.9464 -1.7201 1.5422 N 0 0 0 0 0 0 -3.4996 -3.0176 1.0543 C 0 0 0 0 0 0 -2.4256 -2.8564 -0.0286 C 0 0 0 0 0 0 -1.2275 -2.3609 0.5562 O 0 0 0 0 0 0 -0.1627 -2.3216 -0.3823 C 0 0 0 0 0 0 -5.4969 6.0756 -1.2804 C 0 0 0 0 0 0 -6.3952 6.1906 1.0744 C 0 0 0 0 0 0 -6.9828 7.4156 0.6929 O 0 0 0 0 0 0 -8.4641 5.7603 -0.9654 O 0 0 0 0 0 0 -6.6680 3.9327 2.6678 H 0 0 0 0 0 0 -6.5655 2.2456 2.9756 H 0 0 0 0 0 0 -5.1043 3.2033 2.9499 H 0 0 0 0 0 0 -7.8007 1.6907 0.9070 H 0 0 0 0 0 0 -7.1506 1.9989 -0.6710 H 0 0 0 0 0 0 -8.4538 4.0784 1.1376 H 0 0 0 0 0 0 -9.1359 3.3398 -0.2818 H 0 0 0 0 0 0 -3.9298 4.8333 1.7088 H 0 0 0 0 0 0 -3.3514 5.0849 0.0836 H 0 0 0 0 0 0 -0.4165 -0.3278 1.0407 H 0 0 0 0 0 0 1.3702 2.5556 -0.1290 H 0 0 0 0 0 0 3.7566 2.9364 0.3971 H 0 0 0 0 0 0 4.9331 1.4788 2.0192 H 0 0 0 0 0 0 1.3071 -0.7734 2.6256 H 0 0 0 0 0 0 4.7335 -0.3411 3.4677 H 0 0 0 0 0 0 -4.8207 0.4248 2.6607 H 0 0 0 0 0 0 -6.3760 0.2833 1.8910 H 0 0 0 0 0 0 -3.3206 -1.2284 2.1631 H 0 0 0 0 0 0 -3.1053 -3.5972 1.8890 H 0 0 0 0 0 0 -4.3430 -3.5859 0.6573 H 0 0 0 0 0 0 -2.2372 -3.8296 -0.4848 H 0 0 0 0 0 0 -2.7714 -2.1893 -0.8206 H 0 0 0 0 0 0 -0.3853 -1.6335 -1.1993 H 0 0 0 0 0 0 0.7499 -1.9797 0.1053 H 0 0 0 0 0 0 0.0386 -3.3086 -0.8007 H 0 0 0 0 0 0 -5.1886 5.4527 -2.1199 H 0 0 0 0 0 0 -6.1629 6.8360 -1.6894 H 0 0 0 0 0 0 -4.6181 6.6080 -0.9184 H 0 0 0 0 0 0 -7.0661 5.7599 1.8099 H 0 0 0 0 0 0 -5.4620 6.4252 1.5833 H 0 0 0 0 0 0 -7.6760 7.1773 0.0777 H 0 0 0 0 0 0 -9.1869 5.4126 -1.4692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 M END > ZINC03841658 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -0.361148 > 0.000110574 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841659 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.6106 -5.7624 -2.8709 C 0 0 0 0 0 0 -3.8256 -5.3741 -1.3803 C 0 0 1 0 0 0 -5.0118 -6.1936 -0.8042 C 0 0 0 0 0 0 -4.6841 -7.6701 -0.5618 C 0 0 0 0 0 0 -3.5173 -7.8026 0.4227 C 0 0 2 0 0 0 -3.8111 -7.3126 1.3534 H 0 0 0 0 0 0 -2.2016 -7.1362 -0.0893 C 0 0 1 0 0 0 -2.5340 -5.6489 -0.5052 C 0 0 1 0 0 0 -2.7861 -5.1797 0.4483 H 0 0 0 0 0 0 -1.3160 -4.8322 -1.0163 C 0 0 0 0 0 0 -1.6862 -3.4047 -1.1922 C 0 0 0 0 0 0 -2.9723 -2.9513 -1.3130 C 0 0 0 0 0 0 -3.0587 -1.5568 -1.3372 N 0 0 0 0 0 0 -1.8680 -0.9697 -1.3029 C 0 0 0 0 0 0 -0.5265 -2.1027 -1.1669 S 0 0 0 0 0 0 -1.7294 0.4058 -1.3414 N 0 0 0 0 0 0 -0.6896 1.2393 -1.1647 C 0 0 0 0 0 0 -0.8159 2.3186 -0.2666 C 0 0 0 0 0 0 0.2577 3.2102 -0.0756 C 0 0 0 0 0 0 1.4600 3.0308 -0.7861 C 0 0 0 0 0 0 1.5900 1.9609 -1.6909 C 0 0 0 0 0 0 0.5153 1.0675 -1.8821 C 0 0 0 0 0 0 2.7589 1.8022 -2.3770 O 0 0 0 0 0 0 -4.1996 -3.8361 -1.3006 C 0 0 1 0 0 0 -4.6444 -3.6870 -0.3151 H 0 0 0 0 0 0 -5.2522 -3.3819 -2.3541 C 0 0 0 0 0 0 -6.0857 -2.1741 -1.8900 C 0 0 0 0 0 0 -6.7463 -2.3068 -0.8589 O 0 0 0 0 0 0 -6.0853 -1.0201 -2.6050 N 0 0 0 0 0 0 -5.3710 -0.8514 -3.8753 C 0 0 0 0 0 0 -6.7878 0.1786 -2.1239 C 0 0 0 0 0 0 -5.9082 1.0895 -1.3676 C 0 0 0 0 0 0 -5.1893 1.8428 -0.7296 C 0 0 0 0 0 0 -1.2130 -7.0936 1.1093 C 0 0 0 0 0 0 -1.5346 -7.9597 -1.2387 C 0 0 0 0 0 0 -1.0006 -9.1760 -0.7626 O 0 0 0 0 0 0 -3.3405 -9.1758 0.7293 O 0 0 0 0 0 0 -3.3108 -6.7922 -3.0144 H 0 0 0 0 0 0 -4.5215 -5.6568 -3.4586 H 0 0 0 0 0 0 -2.8552 -5.1376 -3.3475 H 0 0 0 0 0 0 -5.3346 -5.7630 0.1451 H 0 0 0 0 0 0 -5.8803 -6.1320 -1.4597 H 0 0 0 0 0 0 -5.5693 -8.1606 -0.1551 H 0 0 0 0 0 0 -4.4680 -8.1780 -1.5014 H 0 0 0 0 0 0 -0.9483 -5.2196 -1.9653 H 0 0 0 0 0 0 -0.4825 -4.8908 -0.3180 H 0 0 0 0 0 0 -2.6349 0.8365 -1.2308 H 0 0 0 0 0 0 -1.7296 2.4662 0.2903 H 0 0 0 0 0 0 0.1607 4.0323 0.6178 H 0 0 0 0 0 0 2.2833 3.7152 -0.6389 H 0 0 0 0 0 0 0.6082 0.2526 -2.5839 H 0 0 0 0 0 0 2.7623 1.0580 -2.9589 H 0 0 0 0 0 0 -4.7741 -3.2381 -3.3200 H 0 0 0 0 0 0 -5.9917 -4.1647 -2.5075 H 0 0 0 0 0 0 -5.7434 -1.5509 -4.6244 H 0 0 0 0 0 0 -5.4859 0.1527 -4.2842 H 0 0 0 0 0 0 -4.3008 -1.0149 -3.7443 H 0 0 0 0 0 0 -7.2146 0.7355 -2.9582 H 0 0 0 0 0 0 -7.6318 -0.0765 -1.4805 H 0 0 0 0 0 0 -4.5796 2.5052 -0.1574 H 0 0 0 0 0 0 -1.5480 -6.4182 1.8963 H 0 0 0 0 0 0 -1.0942 -8.0728 1.5740 H 0 0 0 0 0 0 -0.2147 -6.7823 0.8041 H 0 0 0 0 0 0 -2.2435 -8.2350 -2.0121 H 0 0 0 0 0 0 -0.7229 -7.4163 -1.7191 H 0 0 0 0 0 0 -1.6704 -9.5291 -0.1775 H 0 0 0 0 0 0 -4.1017 -9.4816 1.2027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 3 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC03841659 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 19.3099 > 8.50882e-05 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841660 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 1.1256 0.5664 -3.7130 C 0 0 0 0 0 0 1.2047 0.1989 -2.2034 C 0 0 1 0 0 0 2.6212 0.5404 -1.6670 C 0 0 0 0 0 0 2.8769 2.0422 -1.5080 C 0 0 0 0 0 0 1.8634 2.6553 -0.5357 C 0 0 2 0 0 0 1.9684 2.1400 0.4214 H 0 0 0 0 0 0 0.3848 2.5070 -1.0141 C 0 0 1 0 0 0 0.1268 0.9850 -1.3500 C 0 0 1 0 0 0 0.1979 0.5048 -0.3717 H 0 0 0 0 0 0 -1.3146 0.6620 -1.8268 C 0 0 0 0 0 0 -1.5120 -0.8076 -1.9048 C 0 0 0 0 0 0 -0.4950 -1.7203 -1.9878 C 0 0 0 0 0 0 -0.9396 -3.0431 -1.8994 N 0 0 0 0 0 0 -2.2644 -3.1312 -1.8168 C 0 0 0 0 0 0 -3.0759 -1.5682 -1.7975 S 0 0 0 0 0 0 -2.9218 -4.3477 -1.7644 N 0 0 0 0 0 0 -4.2141 -4.7086 -1.8569 C 0 0 0 0 0 0 -5.1969 -4.1064 -1.0428 C 0 0 0 0 0 0 -6.5440 -4.5047 -1.1449 C 0 0 0 0 0 0 -6.9176 -5.5113 -2.0561 C 0 0 0 0 0 0 -5.9391 -6.1232 -2.8643 C 0 0 0 0 0 0 -4.5914 -5.7243 -2.7612 C 0 0 0 0 0 0 -6.2878 -7.1026 -3.7483 O 0 0 0 0 0 0 0.9741 -1.3622 -2.0423 C 0 0 1 0 0 0 1.3643 -1.6247 -1.0572 H 0 0 0 0 0 0 1.7473 -2.2244 -3.0815 C 0 0 0 0 0 0 2.1398 -3.6132 -2.5521 C 0 0 0 0 0 0 2.9863 -3.6423 -1.6583 O 0 0 0 0 0 0 1.6195 -4.7488 -3.0801 N 0 0 0 0 0 0 0.5789 -4.8532 -4.1114 C 0 0 0 0 0 0 1.1554 -5.5630 -5.3464 C 0 0 0 0 0 0 1.6453 -6.8443 -4.9675 O 0 0 0 0 0 0 2.6668 -6.7768 -3.9777 C 0 0 0 0 0 0 2.1288 -6.0776 -2.7176 C 0 0 0 0 0 0 -0.5254 2.8981 0.1838 C 0 0 0 0 0 0 0.0548 3.4630 -2.2063 C 0 0 0 0 0 0 0.0191 4.8123 -1.7945 O 0 0 0 0 0 0 2.2207 4.0081 -0.3056 O 0 0 0 0 0 0 1.2145 1.6267 -3.9090 H 0 0 0 0 0 0 1.9292 0.1124 -4.2912 H 0 0 0 0 0 0 0.1894 0.2346 -4.1621 H 0 0 0 0 0 0 2.7732 0.0710 -0.6937 H 0 0 0 0 0 0 3.3926 0.1216 -2.3130 H 0 0 0 0 0 0 3.8888 2.1843 -1.1265 H 0 0 0 0 0 0 2.8504 2.5439 -2.4750 H 0 0 0 0 0 0 -2.0563 1.0761 -1.1456 H 0 0 0 0 0 0 -1.5187 1.0990 -2.8033 H 0 0 0 0 0 0 -2.2753 -5.1039 -1.9255 H 0 0 0 0 0 0 -4.9235 -3.3420 -0.3300 H 0 0 0 0 0 0 -7.2903 -4.0382 -0.5191 H 0 0 0 0 0 0 -7.9545 -5.8066 -2.1228 H 0 0 0 0 0 0 -3.8535 -6.2013 -3.3895 H 0 0 0 0 0 0 -7.2099 -7.3079 -3.7492 H 0 0 0 0 0 0 1.2480 -2.2322 -4.0454 H 0 0 0 0 0 0 2.7116 -1.7635 -3.2846 H 0 0 0 0 0 0 -0.2430 -5.4454 -3.7071 H 0 0 0 0 0 0 0.1213 -3.9103 -4.3971 H 0 0 0 0 0 0 1.9525 -4.9725 -5.8011 H 0 0 0 0 0 0 0.3812 -5.6922 -6.1031 H 0 0 0 0 0 0 3.5360 -6.2484 -4.3728 H 0 0 0 0 0 0 2.9926 -7.7890 -3.7369 H 0 0 0 0 0 0 2.9139 -6.0454 -1.9606 H 0 0 0 0 0 0 1.3179 -6.6622 -2.2819 H 0 0 0 0 0 0 -0.4540 2.1861 1.0059 H 0 0 0 0 0 0 -0.2593 3.8718 0.5962 H 0 0 0 0 0 0 -1.5730 2.9702 -0.1060 H 0 0 0 0 0 0 0.8041 3.4175 -2.9893 H 0 0 0 0 0 0 -0.9078 3.2380 -2.6622 H 0 0 0 0 0 0 0.7835 4.9196 -1.2291 H 0 0 0 0 0 0 3.0512 4.0297 0.1493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 M END > ZINC03841660 > 2_R_24_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 23.3587 > 5.79766e-05 > 1 > 2_R_24_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841661 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 1.8857 3.1414 3.7889 C 0 0 0 0 0 0 2.7237 2.9430 2.4932 C 0 0 1 0 0 0 3.2305 1.4765 2.4227 C 0 0 0 0 0 0 2.1410 0.4593 2.0711 C 0 0 0 0 0 0 1.5141 0.7963 0.7144 C 0 0 2 0 0 0 2.3113 0.7853 -0.0318 H 0 0 0 0 0 0 0.8320 2.2004 0.6857 C 0 0 1 0 0 0 1.8831 3.2663 1.1903 C 0 0 1 0 0 0 2.6423 3.2535 0.4057 H 0 0 0 0 0 0 1.3680 4.7322 1.1873 C 0 0 0 0 0 0 2.4492 5.6814 1.5613 C 0 0 0 0 0 0 3.6209 5.3250 2.1733 C 0 0 0 0 0 0 4.5029 6.4015 2.3436 N 0 0 0 0 0 0 3.9914 7.5478 1.8974 C 0 0 0 0 0 0 2.3775 7.3858 1.2113 S 0 0 0 0 0 0 4.6662 8.7524 1.9991 N 0 0 0 0 0 0 4.3441 10.0190 1.6799 C 0 0 0 0 0 0 4.5424 11.0419 2.6299 C 0 0 0 0 0 0 4.2222 12.3760 2.3112 C 0 0 0 0 0 0 3.7088 12.6953 1.0396 C 0 0 0 0 0 0 3.5176 11.6813 0.0830 C 0 0 0 0 0 0 3.8376 10.3450 0.4016 C 0 0 0 0 0 0 3.0250 12.0061 -1.1476 O 0 0 0 0 0 0 3.9813 3.9014 2.5419 C 0 0 1 0 0 0 4.6409 3.5581 1.7423 H 0 0 0 0 0 0 4.7970 3.8317 3.8639 C 0 0 0 0 0 0 6.3079 3.8451 3.6302 C 0 0 0 0 0 0 6.9286 2.7854 3.6243 O 0 0 0 0 0 0 6.8765 5.0382 3.4202 N 0 0 0 0 0 0 8.2973 5.3729 3.3409 C 0 0 0 0 0 0 9.1872 4.7868 4.4292 C 0 0 0 0 0 0 9.8282 3.5445 4.2584 C 0 0 0 0 0 0 10.6519 3.0617 5.2897 C 0 0 0 0 0 0 10.7966 3.8365 6.4525 C 0 0 0 0 0 0 10.1897 5.0263 6.6255 N 0 0 0 0 0 0 9.4003 5.4824 5.6345 C 0 0 0 0 0 0 0.4961 2.5185 -0.7979 C 0 0 0 0 0 0 -0.5030 2.2211 1.4996 C 0 0 0 0 0 0 -1.5065 1.4568 0.8672 O 0 0 0 0 0 0 0.6187 -0.2449 0.3609 O 0 0 0 0 0 0 1.0011 2.5187 3.8319 H 0 0 0 0 0 0 2.4435 2.8868 4.6884 H 0 0 0 0 0 0 1.5592 4.1741 3.9103 H 0 0 0 0 0 0 4.0211 1.3921 1.6754 H 0 0 0 0 0 0 3.6914 1.1774 3.3640 H 0 0 0 0 0 0 1.3860 0.4145 2.8556 H 0 0 0 0 0 0 2.5912 -0.5335 2.0354 H 0 0 0 0 0 0 0.9852 5.0096 0.2062 H 0 0 0 0 0 0 0.5420 4.8613 1.8850 H 0 0 0 0 0 0 5.4418 8.6820 2.6372 H 0 0 0 0 0 0 4.9312 10.8146 3.6120 H 0 0 0 0 0 0 4.3693 13.1566 3.0428 H 0 0 0 0 0 0 3.4635 13.7193 0.7962 H 0 0 0 0 0 0 3.7021 9.5674 -0.3349 H 0 0 0 0 0 0 2.9251 11.2680 -1.7286 H 0 0 0 0 0 0 4.5010 4.6173 4.5599 H 0 0 0 0 0 0 4.6160 2.8967 4.3893 H 0 0 0 0 0 0 6.2206 5.8025 3.2965 H 0 0 0 0 0 0 8.6692 5.0444 2.3692 H 0 0 0 0 0 0 8.3957 6.4589 3.3492 H 0 0 0 0 0 0 9.6869 2.9691 3.3549 H 0 0 0 0 0 0 11.1544 2.1109 5.1966 H 0 0 0 0 0 0 11.4191 3.4927 7.2653 H 0 0 0 0 0 0 8.9281 6.4385 5.8067 H 0 0 0 0 0 0 -0.0723 1.7153 -1.2678 H 0 0 0 0 0 0 -0.1144 3.4157 -0.8938 H 0 0 0 0 0 0 1.3920 2.6565 -1.4029 H 0 0 0 0 0 0 -0.3878 1.7955 2.4907 H 0 0 0 0 0 0 -0.8980 3.2277 1.6230 H 0 0 0 0 0 0 -1.0675 0.6549 0.5839 H 0 0 0 0 0 0 1.1140 -1.0425 0.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 40 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 M END > ZINC03841661 > 2_R_24_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -18.6805 > 6.83174e-05 > 1 > 2_R_24_8_3_1 > 5_R_40_7_4_6 > 7_R_5_38_8_37 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841662 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 8.3648 7.8393 -3.6784 C 0 0 0 0 0 0 8.6928 6.3248 -3.8133 C 0 0 1 0 0 0 9.7910 6.1302 -4.8938 C 0 0 0 0 0 0 11.1872 6.5714 -4.4449 C 0 0 0 0 0 0 11.6215 5.7849 -3.2037 C 0 0 2 0 0 0 11.6140 4.7242 -3.4635 H 0 0 0 0 0 0 10.6765 5.9980 -1.9794 C 0 0 1 0 0 0 9.1957 5.7043 -2.4451 C 0 0 1 0 0 0 9.2144 4.6338 -2.6601 H 0 0 0 0 0 0 8.1270 5.8441 -1.3264 C 0 0 0 0 0 0 6.7986 5.3876 -1.8099 C 0 0 0 0 0 0 6.4610 5.2558 -3.1302 C 0 0 0 0 0 0 5.1895 4.7044 -3.3145 N 0 0 0 0 0 0 4.5610 4.4699 -2.1679 C 0 0 0 0 0 0 5.5177 4.8707 -0.7448 S 0 0 0 0 0 0 3.2913 3.9219 -2.1298 N 0 0 0 0 0 0 2.4951 3.4895 -1.1366 C 0 0 0 0 0 0 1.8856 2.2228 -1.2453 C 0 0 0 0 0 0 1.0367 1.7557 -0.2230 C 0 0 0 0 0 0 0.7879 2.5550 0.9092 C 0 0 0 0 0 0 1.3856 3.8242 1.0199 C 0 0 0 0 0 0 2.2363 4.2923 -0.0032 C 0 0 0 0 0 0 1.1308 4.5905 2.1200 O 0 0 0 0 0 0 7.3896 5.5599 -4.2871 C 0 0 1 0 0 0 7.7263 4.5858 -4.6475 H 0 0 0 0 0 0 6.6413 6.2425 -5.4677 C 0 0 0 0 0 0 5.9488 5.2426 -6.3947 C 0 0 0 0 0 0 6.6068 4.6187 -7.2238 O 0 0 0 0 0 0 4.6279 5.0972 -6.2540 N 0 0 0 0 0 0 3.8138 4.1318 -6.9727 C 0 0 0 0 0 0 2.6032 3.7975 -6.2075 C 0 0 0 0 0 0 1.6095 3.5429 -5.5450 C 0 0 0 0 0 0 11.0657 4.9398 -0.9097 C 0 0 0 0 0 0 10.8496 7.4159 -1.3439 C 0 0 0 0 0 0 12.0971 7.5451 -0.6972 O 0 0 0 0 0 0 12.9681 6.1171 -2.9084 O 0 0 0 0 0 0 7.5359 8.0161 -2.9931 H 0 0 0 0 0 0 9.1991 8.4359 -3.3327 H 0 0 0 0 0 0 8.0828 8.2870 -4.6302 H 0 0 0 0 0 0 9.8484 5.0787 -5.1798 H 0 0 0 0 0 0 9.5351 6.6642 -5.8087 H 0 0 0 0 0 0 11.2134 7.6453 -4.2618 H 0 0 0 0 0 0 11.8877 6.3917 -5.2614 H 0 0 0 0 0 0 8.0395 6.8758 -0.9890 H 0 0 0 0 0 0 8.3977 5.2574 -0.4499 H 0 0 0 0 0 0 3.0558 3.5520 -3.0380 H 0 0 0 0 0 0 2.0705 1.5951 -2.1051 H 0 0 0 0 0 0 0.5767 0.7822 -0.3053 H 0 0 0 0 0 0 0.1367 2.1957 1.6933 H 0 0 0 0 0 0 2.6866 5.2704 0.0741 H 0 0 0 0 0 0 1.5791 5.4221 2.1198 H 0 0 0 0 0 0 5.9410 6.9961 -5.1063 H 0 0 0 0 0 0 7.3398 6.7674 -6.1160 H 0 0 0 0 0 0 4.1935 5.5773 -5.4795 H 0 0 0 0 0 0 3.5215 4.5381 -7.9415 H 0 0 0 0 0 0 4.3672 3.2079 -7.1515 H 0 0 0 0 0 0 0.7338 3.3283 -4.9738 H 0 0 0 0 0 0 10.8372 3.9242 -1.2324 H 0 0 0 0 0 0 12.1330 4.9594 -0.6872 H 0 0 0 0 0 0 10.5574 5.1120 0.0383 H 0 0 0 0 0 0 10.8208 8.2060 -2.0865 H 0 0 0 0 0 0 10.0802 7.6352 -0.6058 H 0 0 0 0 0 0 12.7298 7.1504 -1.2971 H 0 0 0 0 0 0 13.5188 5.8068 -3.6138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 3 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03841662 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 1.16352 > 4.45687e-05 > 1 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC03841837 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 2.0060 3.4685 3.0018 C 0 0 0 0 0 0 2.9825 3.2876 1.8043 C 0 0 1 0 0 0 3.4434 1.8063 1.7340 C 0 0 0 0 0 0 2.3662 0.8453 1.2224 C 0 0 0 0 0 0 1.9137 1.2521 -0.1838 C 0 0 2 0 0 0 2.7916 1.2349 -0.8330 H 0 0 0 0 0 0 1.2899 2.6822 -0.2383 C 0 0 1 0 0 0 2.3104 3.6879 0.4273 C 0 0 1 0 0 0 3.1549 3.6745 -0.2650 H 0 0 0 0 0 0 1.8493 5.1707 0.4279 C 0 0 0 0 0 0 2.9311 6.0597 0.9252 C 0 0 0 0 0 0 4.0148 5.6349 1.6477 C 0 0 0 0 0 0 4.9394 6.6555 1.9068 N 0 0 0 0 0 0 4.5374 7.8302 1.4178 C 0 0 0 0 0 0 2.9910 7.7654 0.5751 S 0 0 0 0 0 0 5.3634 8.9548 1.6029 N 0 0 0 0 0 0 5.1038 10.2496 1.2010 C 0 0 0 0 0 0 4.0992 10.6742 0.6338 O 0 0 0 0 0 0 6.1524 11.0034 1.5451 O 0 0 0 0 0 0 6.1395 12.3848 1.2303 C 0 0 0 0 0 0 7.4166 13.0456 1.7028 C 0 0 0 0 0 0 8.3034 13.6450 0.8936 C 0 0 0 0 0 0 4.2587 4.1940 2.0418 C 0 0 1 0 0 0 5.0153 3.8313 1.3432 H 0 0 0 0 0 0 4.8640 4.0825 3.4685 C 0 0 0 0 0 0 6.3884 4.1887 3.4767 C 0 0 0 0 0 0 7.0603 3.2417 3.0755 O 0 0 0 0 0 0 6.9145 5.3365 3.9241 N 0 0 0 0 0 0 8.3189 5.6440 4.1897 C 0 0 0 0 0 0 9.0857 4.6186 5.0147 C 0 0 0 0 0 0 9.8015 3.5738 4.3984 C 0 0 0 0 0 0 10.5053 2.6670 5.2091 C 0 0 0 0 0 0 10.4604 2.8367 6.6028 C 0 0 0 0 0 0 9.7806 3.8327 7.2023 N 0 0 0 0 0 0 9.1067 4.6973 6.4202 C 0 0 0 0 0 0 1.1447 3.0630 -1.7380 C 0 0 0 0 0 0 -0.1307 2.7291 0.4127 C 0 0 0 0 0 0 -1.0788 2.0276 -0.3622 O 0 0 0 0 0 0 1.0297 0.2591 -0.6771 O 0 0 0 0 0 0 1.0917 2.8971 2.9067 H 0 0 0 0 0 0 2.4399 3.1368 3.9438 H 0 0 0 0 0 0 1.7214 4.5114 3.1407 H 0 0 0 0 0 0 4.3102 1.7178 1.0769 H 0 0 0 0 0 0 3.7844 1.4580 2.7087 H 0 0 0 0 0 0 1.5240 0.8053 1.9127 H 0 0 0 0 0 0 2.7817 -0.1629 1.2011 H 0 0 0 0 0 0 1.5677 5.4936 -0.5733 H 0 0 0 0 0 0 0.9690 5.3115 1.0531 H 0 0 0 0 0 0 6.2504 8.8144 2.0538 H 0 0 0 0 0 0 6.0311 12.5189 0.1527 H 0 0 0 0 0 0 5.2881 12.8696 1.7103 H 0 0 0 0 0 0 7.6011 13.0180 2.7671 H 0 0 0 0 0 0 8.1497 13.6895 -0.1753 H 0 0 0 0 0 0 9.1994 14.1007 1.2898 H 0 0 0 0 0 0 4.4071 4.8016 4.1490 H 0 0 0 0 0 0 4.6696 3.1018 3.8971 H 0 0 0 0 0 0 6.2504 6.0784 4.0907 H 0 0 0 0 0 0 8.8246 5.7720 3.2313 H 0 0 0 0 0 0 8.3718 6.6115 4.6902 H 0 0 0 0 0 0 9.8068 3.4663 3.3233 H 0 0 0 0 0 0 11.0602 1.8505 4.7722 H 0 0 0 0 0 0 10.9872 2.1552 7.2544 H 0 0 0 0 0 0 8.5716 5.4828 6.9334 H 0 0 0 0 0 0 0.6095 2.2986 -2.3021 H 0 0 0 0 0 0 0.5811 3.9857 -1.8715 H 0 0 0 0 0 0 2.1106 3.1872 -2.2272 H 0 0 0 0 0 0 -0.1502 2.2641 1.3924 H 0 0 0 0 0 0 -0.4993 3.7467 0.5284 H 0 0 0 0 0 0 -0.6369 1.2201 -0.6242 H 0 0 0 0 0 0 1.5111 -0.5494 -0.7850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03841837 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -39.0011 > 0.000124932 > 1 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC03842080 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.3262 -1.8221 -2.6803 C 0 0 0 0 0 0 -1.3057 -2.3906 -1.6528 C 0 0 1 0 0 0 0.0957 -1.7781 -1.9222 C 0 0 0 0 0 0 0.2253 -0.3136 -1.4939 C 0 0 0 0 0 0 -0.0592 -0.1698 0.0048 C 0 0 2 0 0 0 0.6562 -0.7975 0.5402 H 0 0 0 0 0 0 -1.5010 -0.6184 0.4017 C 0 0 1 0 0 0 -1.7331 -2.0764 -0.1604 C 0 0 1 0 0 0 -1.0320 -2.6784 0.4214 H 0 0 0 0 0 0 -3.1213 -2.6863 0.1780 C 0 0 0 0 0 0 -3.2010 -4.1032 -0.2640 C 0 0 0 0 0 0 -2.3494 -4.6839 -1.1662 C 0 0 0 0 0 0 -2.5809 -6.0550 -1.3360 N 0 0 0 0 0 0 -3.6126 -6.4793 -0.6125 C 0 0 0 0 0 0 -4.3648 -5.2341 0.3707 S 0 0 0 0 0 0 -4.0509 -7.7840 -0.6116 N 0 0 0 0 0 0 -1.2056 -3.9587 -1.8412 C 0 0 1 0 0 0 -0.3105 -4.2664 -1.2966 H 0 0 0 0 0 0 -1.0224 -4.4189 -3.3142 C 0 0 0 0 0 0 -0.0590 -5.5972 -3.4505 C 0 0 0 0 0 0 1.1469 -5.3825 -3.5364 O 0 0 0 0 0 0 -0.5963 -6.8227 -3.4679 N 0 0 0 0 0 0 0.0923 -8.0930 -3.7004 C 0 0 0 0 0 0 1.0145 -8.1751 -4.9186 C 0 0 0 0 0 0 0.7024 -7.4582 -6.0964 C 0 0 0 0 0 0 1.5333 -7.5401 -7.2278 C 0 0 0 0 0 0 2.6793 -8.3523 -7.1941 C 0 0 0 0 0 0 2.9889 -9.0859 -6.0337 C 0 0 0 0 0 0 2.1586 -9.0109 -4.8858 C 0 0 0 0 0 0 2.3986 -9.7270 -3.7306 O 0 0 0 0 0 0 3.6059 -10.4680 -3.6330 C 0 0 0 0 0 0 -1.5507 -0.6856 1.9536 C 0 0 0 0 0 0 -2.5852 0.4028 -0.0738 C 0 0 0 0 0 0 -2.5081 1.6131 0.6476 O 0 0 0 0 0 0 0.2138 1.1678 0.3887 O 0 0 0 0 0 0 -2.0131 -1.9851 -3.7102 H 0 0 0 0 0 0 -3.3078 -2.2846 -2.5782 H 0 0 0 0 0 0 -2.4672 -0.7515 -2.6045 H 0 0 0 0 0 0 0.3584 -1.8560 -2.9771 H 0 0 0 0 0 0 0.8593 -2.3506 -1.3930 H 0 0 0 0 0 0 -0.4338 0.3219 -2.0847 H 0 0 0 0 0 0 1.2390 0.0238 -1.7131 H 0 0 0 0 0 0 -3.3163 -2.6445 1.2486 H 0 0 0 0 0 0 -3.9249 -2.1292 -0.3012 H 0 0 0 0 0 0 -4.6778 -8.0762 0.1225 H 0 0 0 0 0 0 -3.4225 -8.4915 -0.9579 H 0 0 0 0 0 0 -1.9812 -4.6317 -3.7881 H 0 0 0 0 0 0 -0.5647 -3.6357 -3.9144 H 0 0 0 0 0 0 -1.5800 -6.8744 -3.2387 H 0 0 0 0 0 0 0.6637 -8.3055 -2.7961 H 0 0 0 0 0 0 -0.6527 -8.8837 -3.7854 H 0 0 0 0 0 0 -0.1767 -6.8329 -6.1338 H 0 0 0 0 0 0 1.2916 -6.9788 -8.1186 H 0 0 0 0 0 0 3.3208 -8.4168 -8.0607 H 0 0 0 0 0 0 3.8716 -9.7053 -6.0536 H 0 0 0 0 0 0 3.6373 -11.2764 -4.3645 H 0 0 0 0 0 0 4.4794 -9.8272 -3.7617 H 0 0 0 0 0 0 3.6717 -10.9182 -2.6426 H 0 0 0 0 0 0 -1.2083 0.2424 2.4124 H 0 0 0 0 0 0 -2.5627 -0.8486 2.3221 H 0 0 0 0 0 0 -0.9174 -1.4781 2.3521 H 0 0 0 0 0 0 -2.4660 0.6737 -1.1173 H 0 0 0 0 0 0 -3.5967 0.0200 0.0487 H 0 0 0 0 0 0 -1.5734 1.8124 0.6990 H 0 0 0 0 0 0 1.1405 1.3309 0.2805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 M END > ZINC03842080 > 2_R_17_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 17_S_12_2_19_18 > -2.99244 > 7.82152e-05 > 1 > 2_R_17_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 17_S_12_2_19_18 $$$$ ZINC03842084 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 6.2743 0.7820 -5.6284 C 0 0 0 0 0 0 6.2132 -0.3467 -4.5598 C 0 0 1 0 0 0 5.0155 -1.2860 -4.8680 C 0 0 0 0 0 0 5.2421 -2.2057 -6.0715 C 0 0 0 0 0 0 6.4729 -3.0894 -5.8434 C 0 0 2 0 0 0 6.2994 -3.6725 -4.9365 H 0 0 0 0 0 0 7.7901 -2.2719 -5.6584 C 0 0 1 0 0 0 7.5470 -1.2007 -4.5232 C 0 0 1 0 0 0 7.4134 -1.8151 -3.6304 H 0 0 0 0 0 0 8.7831 -0.3204 -4.1899 C 0 0 0 0 0 0 8.5109 0.5548 -3.0202 C 0 0 0 0 0 0 7.2621 0.8429 -2.5433 C 0 0 0 0 0 0 7.2883 1.6158 -1.3777 N 0 0 0 0 0 0 8.5265 1.9384 -0.9893 C 0 0 0 0 0 0 9.7684 1.2718 -2.0520 S 0 0 0 0 0 0 8.8554 2.7420 0.1860 C 0 0 0 0 0 0 10.1553 3.2417 0.4097 C 0 0 0 0 0 0 10.4028 4.0129 1.5598 C 0 0 0 0 0 0 9.3417 4.2585 2.4471 C 0 0 0 0 0 0 8.0962 3.7891 2.2470 N 0 0 0 0 0 0 7.8674 3.0459 1.1449 C 0 0 0 0 0 0 5.9783 0.3062 -3.1375 C 0 0 1 0 0 0 5.6794 -0.5130 -2.4803 H 0 0 0 0 0 0 4.8387 1.3623 -3.0938 C 0 0 0 0 0 0 4.0466 1.3238 -1.7867 C 0 0 0 0 0 0 3.1724 0.4743 -1.6417 O 0 0 0 0 0 0 4.3638 2.2382 -0.8594 N 0 0 0 0 0 0 3.7462 2.4975 0.4443 C 0 0 0 0 0 0 2.2366 2.3181 0.5710 C 0 0 0 0 0 0 1.3470 2.8253 -0.3959 C 0 0 0 0 0 0 -0.0344 2.6529 -0.2051 C 0 0 0 0 0 0 -0.4725 1.9766 0.9455 C 0 0 0 0 0 0 0.3664 1.4960 1.8822 N 0 0 0 0 0 0 1.6896 1.6581 1.6890 C 0 0 0 0 0 0 8.8799 -3.2627 -5.1624 C 0 0 0 0 0 0 8.2832 -1.6414 -7.0013 C 0 0 0 0 0 0 8.7456 -2.6282 -7.8978 O 0 0 0 0 0 0 6.5625 -4.0203 -6.9093 O 0 0 0 0 0 0 7.0571 1.5080 -5.4094 H 0 0 0 0 0 0 6.4460 0.4188 -6.6336 H 0 0 0 0 0 0 5.3422 1.3408 -5.6940 H 0 0 0 0 0 0 4.8040 -1.9147 -4.0015 H 0 0 0 0 0 0 4.1042 -0.7126 -5.0364 H 0 0 0 0 0 0 5.3360 -1.6259 -6.9893 H 0 0 0 0 0 0 4.3572 -2.8296 -6.2032 H 0 0 0 0 0 0 9.6534 -0.9363 -3.9680 H 0 0 0 0 0 0 9.0601 0.3078 -5.0350 H 0 0 0 0 0 0 10.9603 3.0495 -0.2836 H 0 0 0 0 0 0 11.3866 4.4110 1.7602 H 0 0 0 0 0 0 9.4967 4.8480 3.3387 H 0 0 0 0 0 0 6.8543 2.6888 1.0308 H 0 0 0 0 0 0 4.0928 1.1607 -3.8595 H 0 0 0 0 0 0 5.2167 2.3633 -3.3037 H 0 0 0 0 0 0 5.1943 2.7752 -1.0676 H 0 0 0 0 0 0 3.9889 3.5188 0.7387 H 0 0 0 0 0 0 4.2407 1.8492 1.1693 H 0 0 0 0 0 0 1.7172 3.3394 -1.2705 H 0 0 0 0 0 0 -0.7452 3.0227 -0.9284 H 0 0 0 0 0 0 -1.5270 1.8247 1.1227 H 0 0 0 0 0 0 2.3309 1.2594 2.4614 H 0 0 0 0 0 0 8.6703 -3.6381 -4.1610 H 0 0 0 0 0 0 8.9594 -4.1372 -5.8088 H 0 0 0 0 0 0 9.8693 -2.8070 -5.1489 H 0 0 0 0 0 0 7.4915 -1.1161 -7.5245 H 0 0 0 0 0 0 9.0982 -0.9355 -6.8527 H 0 0 0 0 0 0 8.1004 -3.3331 -7.8457 H 0 0 0 0 0 0 5.8167 -4.6028 -6.8666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03842084 > 2_R_22_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 22_S_12_2_24_23 > -34.9605 > 8.90327e-05 > 1 > 2_R_22_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 22_S_12_2_24_23 $$$$ ZINC03842254 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.4250 2.8445 3.2235 C 0 0 0 0 0 0 -0.1288 2.1172 2.2414 C 0 0 0 0 0 0 -1.6161 1.8235 2.1205 C 0 0 0 0 0 0 -2.2922 2.4129 0.8373 C 0 0 1 0 0 0 -2.2665 3.9645 0.8952 C 0 0 0 0 0 0 -1.7897 4.4391 -0.4745 C 0 0 0 0 0 0 -1.2403 3.2178 -1.1520 C 0 0 0 0 0 0 -1.5385 2.0853 -0.3902 N 0 0 0 0 0 0 -1.2662 0.8309 -0.8539 C 0 0 0 0 0 0 -1.7159 -0.1767 -0.2985 O 0 0 0 0 0 0 -0.4407 0.7920 -2.0807 C 0 0 0 0 0 0 -0.1775 1.9472 -2.7371 C 0 0 0 0 0 0 -0.6064 3.1926 -2.2780 N 0 0 0 0 0 0 0.0277 -0.4162 -2.5983 N 0 0 0 0 0 0 0.6957 -1.3799 -1.8664 C 0 0 0 0 0 0 1.0113 -1.3231 -0.6801 O 0 0 0 0 0 0 0.9792 -2.3914 -2.6839 O 0 0 0 0 0 0 1.6919 -3.5081 -2.1751 C 0 0 0 0 0 0 1.8329 -4.6056 -3.2116 C 0 0 0 0 0 0 1.4994 -5.9365 -2.8838 C 0 0 0 0 0 0 1.6455 -6.9591 -3.8420 C 0 0 0 0 0 0 2.1294 -6.6548 -5.1293 C 0 0 0 0 0 0 2.4694 -5.3283 -5.4581 C 0 0 0 0 0 0 2.3234 -4.3057 -4.5001 C 0 0 0 0 0 0 -3.7559 1.9325 0.6505 C 0 0 0 0 0 0 -4.4380 2.4109 -0.2553 O 0 0 0 0 0 0 -4.2164 0.9722 1.4656 N 0 0 0 0 0 0 -5.4281 0.1708 1.3008 C 0 0 0 0 0 0 -5.7712 -0.1865 -0.1406 C 0 0 0 0 0 0 -6.9361 0.3246 -0.7498 C 0 0 0 0 0 0 -7.2106 0.0418 -2.1031 C 0 0 0 0 0 0 -6.3214 -0.7581 -2.8561 C 0 0 0 0 0 0 -5.1638 -1.2845 -2.2406 C 0 0 0 0 0 0 -4.8923 -0.9982 -0.8884 C 0 0 0 0 0 0 -6.5873 -1.0225 -4.2665 C 0 0 0 0 0 0 -6.6171 -2.4899 -5.7262 H 0 0 0 0 0 0 -6.9568 -0.0306 -5.0767 N 0 0 0 0 0 0 1.4925 3.0125 3.2544 H 0 0 0 0 0 0 -0.1704 3.2830 4.0114 H 0 0 0 0 0 0 0.5124 1.6965 1.4782 H 0 0 0 0 0 0 -1.7047 0.7367 2.1522 H 0 0 0 0 0 0 -2.1258 2.1972 3.0103 H 0 0 0 0 0 0 -3.2353 4.4023 1.1433 H 0 0 0 0 0 0 -1.5752 4.3244 1.6574 H 0 0 0 0 0 0 -1.0239 5.2112 -0.3933 H 0 0 0 0 0 0 -2.6158 4.8346 -1.0662 H 0 0 0 0 0 0 0.4079 1.9649 -3.6456 H 0 0 0 0 0 0 -0.0035 -0.5693 -3.5920 H 0 0 0 0 0 0 2.6867 -3.1940 -1.8556 H 0 0 0 0 0 0 1.1794 -3.9027 -1.2961 H 0 0 0 0 0 0 1.1346 -6.1790 -1.8960 H 0 0 0 0 0 0 1.3927 -7.9787 -3.5882 H 0 0 0 0 0 0 2.2468 -7.4404 -5.8623 H 0 0 0 0 0 0 2.8484 -5.0967 -6.4433 H 0 0 0 0 0 0 2.5919 -3.2902 -4.7534 H 0 0 0 0 0 0 -3.5647 0.6560 2.1682 H 0 0 0 0 0 0 -5.3137 -0.7522 1.8703 H 0 0 0 0 0 0 -6.2590 0.7119 1.7555 H 0 0 0 0 0 0 -7.6049 0.9609 -0.1865 H 0 0 0 0 0 0 -8.1055 0.4492 -2.5533 H 0 0 0 0 0 0 -4.4569 -1.8808 -2.8010 H 0 0 0 0 0 0 -3.9876 -1.3744 -0.4285 H 0 0 0 0 0 0 -6.9640 0.9083 -4.6970 H 0 0 0 0 0 0 -7.1722 -0.1533 -6.0539 H 0 0 0 0 0 0 -6.4616 -2.2553 -4.7580 N 0 3 0 0 0 0 -6.2370 -3.0021 -4.1129 H 0 0 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 37 1 0 0 0 35 65 2 0 0 0 36 65 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03842254 > 4_R_8_25_3_5 > -57.5339 > 0.000106052 > 1 > 4_R_8_25_3_5 $$$$ ZINC03851510 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.7872 -1.6616 8.0543 C 0 0 0 0 0 0 -9.3324 -0.7018 6.9881 C 0 0 0 0 0 0 -8.2946 -0.3618 6.0022 N 0 0 0 0 0 0 -7.3517 0.7092 6.3572 C 0 0 0 0 0 0 -7.9026 2.0774 5.9360 C 0 0 0 0 0 0 -7.9115 -1.4582 4.7155 S 0 0 0 0 0 0 -8.9749 -2.4720 4.6606 O 0 0 0 0 0 0 -6.5114 -1.8654 4.9062 O 0 0 0 0 0 0 -8.0286 -0.4179 3.2452 C 0 0 0 0 0 0 -6.8287 -0.1558 2.5533 C 0 0 0 0 0 0 -6.8556 0.6587 1.4063 C 0 0 0 0 0 0 -8.0576 1.2298 0.9442 C 0 0 0 0 0 0 -9.2536 0.9683 1.6398 C 0 0 0 0 0 0 -9.2534 0.1471 2.7913 C 0 0 0 0 0 0 -10.5715 -0.0949 3.5069 C 0 0 0 0 0 0 -5.5965 0.9379 0.6948 C 0 0 0 0 0 0 -4.6753 -0.1104 0.1807 C 0 0 0 0 0 0 -5.0801 -1.4649 0.1136 C 0 0 0 0 0 0 -4.2467 -2.4328 -0.4750 C 0 0 0 0 0 0 -3.0160 -2.0486 -1.0331 C 0 0 0 0 0 0 -2.6081 -0.7029 -0.9792 C 0 0 0 0 0 0 -3.4062 0.2747 -0.3341 C 0 0 0 0 0 0 -3.0375 1.7431 -0.2366 C 0 0 0 0 0 0 -1.8527 2.2700 -0.2962 N 0 0 0 0 0 0 -0.6801 1.5157 -0.2517 C 0 0 0 0 0 0 0.2278 1.5950 -1.3270 C 0 0 0 0 0 0 1.4296 0.8623 -1.3006 C 0 0 0 0 0 0 1.7456 0.0565 -0.1861 C 0 0 0 0 0 0 0.8467 -0.0120 0.8993 C 0 0 0 0 0 0 -0.3540 0.7220 0.8716 C 0 0 0 0 0 0 3.0557 -0.7236 -0.1488 C 0 0 0 0 0 0 4.2163 0.0736 0.4648 C 0 0 0 0 0 0 5.3343 -0.4193 0.5422 O 0 0 0 0 0 0 3.9867 1.3050 0.9097 N 0 0 0 0 0 0 -4.1490 2.5623 -0.0649 N 0 0 0 0 0 0 -3.9740 3.5538 -0.1412 H 0 0 0 0 0 0 -5.3120 2.1885 0.5053 N 0 0 0 0 0 0 -8.4287 -2.5868 7.6011 H 0 0 0 0 0 0 -7.9606 -1.2214 8.6114 H 0 0 0 0 0 0 -9.5650 -1.9269 8.7704 H 0 0 0 0 0 0 -9.7103 0.2075 7.4558 H 0 0 0 0 0 0 -10.1801 -1.1622 6.4792 H 0 0 0 0 0 0 -7.1495 0.6898 7.4284 H 0 0 0 0 0 0 -6.3945 0.5315 5.8644 H 0 0 0 0 0 0 -8.0717 2.1233 4.8599 H 0 0 0 0 0 0 -8.8470 2.2984 6.4333 H 0 0 0 0 0 0 -7.2008 2.8712 6.1924 H 0 0 0 0 0 0 -5.8982 -0.5757 2.9075 H 0 0 0 0 0 0 -8.0651 1.8622 0.0669 H 0 0 0 0 0 0 -10.1742 1.4072 1.2823 H 0 0 0 0 0 0 -10.5264 0.2729 4.5309 H 0 0 0 0 0 0 -11.3945 0.4201 3.0113 H 0 0 0 0 0 0 -10.8164 -1.1568 3.5248 H 0 0 0 0 0 0 -6.0442 -1.7751 0.4883 H 0 0 0 0 0 0 -4.5646 -3.4645 -0.5235 H 0 0 0 0 0 0 -2.3853 -2.7836 -1.5127 H 0 0 0 0 0 0 -1.6724 -0.4407 -1.4460 H 0 0 0 0 0 0 -0.0023 2.2155 -2.1812 H 0 0 0 0 0 0 2.1111 0.9288 -2.1368 H 0 0 0 0 0 0 1.0767 -0.6214 1.7618 H 0 0 0 0 0 0 -1.0301 0.6683 1.7129 H 0 0 0 0 0 0 2.9220 -1.6428 0.4225 H 0 0 0 0 0 0 3.3340 -1.0255 -1.1591 H 0 0 0 0 0 0 3.0532 1.6837 0.8296 H 0 0 0 0 0 0 4.7471 1.8273 1.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 37 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC03851510 > 19.6737 > 5.67333e-05 > 1 $$$$ ZINC03851685 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.8721 7.2614 -8.3385 C 0 0 0 0 0 0 0.0216 6.9707 -7.1276 C 0 0 0 0 0 0 -0.7875 6.6315 -5.8683 C 0 0 0 0 0 0 0.1108 6.3820 -4.6473 C 0 0 0 0 0 0 -0.6628 6.0569 -3.4587 N 0 0 0 0 0 0 -0.9517 4.7856 -2.9779 C 0 0 0 0 0 0 -0.6485 3.4839 -3.4244 C 0 0 0 0 0 0 -1.1085 2.3806 -2.6737 C 0 0 0 0 0 0 -1.8601 2.5980 -1.4994 C 0 0 0 0 0 0 -2.1604 3.9004 -1.0547 C 0 0 0 0 0 0 -1.7106 5.0127 -1.7911 C 0 0 0 0 0 0 -1.8799 6.3610 -1.5553 N 0 0 0 0 0 0 -1.2413 6.9147 -2.5844 C 0 0 0 0 0 0 -1.1617 8.6530 -2.8211 S 0 0 0 0 0 0 -0.9881 9.1464 -1.0769 C 0 0 0 0 0 0 -0.5109 10.5853 -0.9148 C 0 0 0 0 0 0 0.2673 10.8808 -0.0112 O 0 0 0 0 0 0 -0.9796 11.4757 -1.7972 N 0 0 0 0 0 0 -0.3865 12.7761 -2.0833 C 0 0 0 0 0 0 1.0711 12.6952 -2.5200 C 0 0 0 0 0 0 2.0791 13.2368 -1.6950 C 0 0 0 0 0 0 3.4298 13.1596 -2.0801 C 0 0 0 0 0 0 3.7767 12.5400 -3.2940 C 0 0 0 0 0 0 2.7757 11.9931 -4.1195 C 0 0 0 0 0 0 1.4120 12.0609 -3.7392 C 0 0 0 0 0 0 0.3846 11.5458 -4.5028 O 0 0 0 0 0 0 0.7146 10.6205 -5.5279 C 0 0 0 0 0 0 -2.4335 1.2097 -0.5333 S 0 0 0 0 0 0 -2.3720 -0.0187 -1.3349 O 0 0 0 0 0 0 -3.6540 1.6145 0.1750 O 0 0 0 0 0 0 -1.2214 1.1028 0.6428 N 0 0 0 0 0 0 -1.4966 6.4019 -8.5849 H 0 0 0 0 0 0 -1.5304 8.1102 -8.1497 H 0 0 0 0 0 0 -0.2722 7.4973 -9.2180 H 0 0 0 0 0 0 0.6559 7.8368 -6.9352 H 0 0 0 0 0 0 0.6934 6.1449 -7.3659 H 0 0 0 0 0 0 -1.4026 5.7501 -6.0565 H 0 0 0 0 0 0 -1.4783 7.4482 -5.6531 H 0 0 0 0 0 0 0.7287 7.2565 -4.4385 H 0 0 0 0 0 0 0.8025 5.5632 -4.8476 H 0 0 0 0 0 0 -0.0759 3.3321 -4.3270 H 0 0 0 0 0 0 -0.8957 1.3649 -2.9830 H 0 0 0 0 0 0 -2.7480 4.0408 -0.1605 H 0 0 0 0 0 0 -1.9392 9.0166 -0.5602 H 0 0 0 0 0 0 -0.2664 8.4887 -0.5909 H 0 0 0 0 0 0 -1.5782 11.0946 -2.5148 H 0 0 0 0 0 0 -0.9616 13.2590 -2.8736 H 0 0 0 0 0 0 -0.4795 13.4091 -1.1997 H 0 0 0 0 0 0 1.8183 13.6988 -0.7538 H 0 0 0 0 0 0 4.1979 13.5710 -1.4412 H 0 0 0 0 0 0 4.8134 12.4809 -3.5914 H 0 0 0 0 0 0 3.0796 11.5291 -5.0447 H 0 0 0 0 0 0 -0.2015 10.1834 -5.9253 H 0 0 0 0 0 0 1.2326 11.1093 -6.3536 H 0 0 0 0 0 0 1.3287 9.8033 -5.1467 H 0 0 0 0 0 0 -1.3301 0.2147 1.1254 H 0 0 0 0 0 0 -1.3312 1.8819 1.2862 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 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03851685 > -60.7875 > 9.72461e-05 > 1 $$$$ ZINC03851685 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -5.0102 7.5199 -6.5304 C 0 0 0 0 0 0 -3.8532 6.5161 -6.5928 C 0 0 0 0 0 0 -2.7098 6.8793 -5.6371 C 0 0 0 0 0 0 -1.5520 5.8719 -5.7021 C 0 0 0 0 0 0 -0.4631 6.2357 -4.7852 N 0 0 0 0 0 0 -0.5519 5.8774 -3.4367 C 0 0 0 0 0 0 -1.5222 5.1919 -2.7044 C 0 0 0 0 0 0 -1.2952 5.0679 -1.3130 C 0 0 0 0 0 0 -0.1340 5.6035 -0.7179 C 0 0 0 0 0 0 0.8590 6.2654 -1.4651 C 0 0 0 0 0 0 0.6136 6.3931 -2.8268 C 0 0 0 0 0 0 0.6778 6.9465 -5.0133 C 0 0 0 0 0 0 1.1389 7.6780 -6.5631 S 0 0 0 0 0 0 2.7667 8.4890 -6.4115 C 0 0 0 0 0 0 2.8723 9.3161 -5.1374 C 0 0 0 0 0 0 3.3104 8.7798 -4.1185 O 0 0 0 0 0 0 2.3385 10.5408 -5.1427 N 0 0 0 0 0 0 1.9067 11.2481 -3.9379 C 0 0 0 0 0 0 0.8299 10.4993 -3.1481 C 0 0 0 0 0 0 -0.3709 10.1522 -3.8065 C 0 0 0 0 0 0 -1.4085 9.5047 -3.1125 C 0 0 0 0 0 0 -1.2527 9.2019 -1.7490 C 0 0 0 0 0 0 -0.0571 9.5360 -1.0852 C 0 0 0 0 0 0 0.9990 10.1844 -1.7760 C 0 0 0 0 0 0 2.1951 10.5179 -1.1789 O 0 0 0 0 0 0 2.3138 10.3816 0.2312 C 0 0 0 0 0 0 0.0651 5.4943 1.0514 S 0 0 0 0 0 0 -1.2577 5.3730 1.6726 O 0 0 0 0 0 0 1.0225 6.5359 1.4426 O 0 0 0 0 0 0 0.8562 4.0078 1.2367 N 0 0 0 0 0 0 -5.4444 7.5676 -5.5313 H 0 0 0 0 0 0 -4.6807 8.5235 -6.8018 H 0 0 0 0 0 0 -5.8059 7.2384 -7.2214 H 0 0 0 0 0 0 -3.4765 6.4686 -7.6158 H 0 0 0 0 0 0 -4.2306 5.5196 -6.3590 H 0 0 0 0 0 0 -3.0986 6.9402 -4.6201 H 0 0 0 0 0 0 -2.3387 7.8750 -5.8857 H 0 0 0 0 0 0 -1.1423 5.8347 -6.7132 H 0 0 0 0 0 0 -1.8882 4.8597 -5.4731 H 0 0 0 0 0 0 -2.4194 4.8001 -3.1650 H 0 0 0 0 0 0 -2.0181 4.5760 -0.6710 H 0 0 0 0 0 0 1.7227 6.6899 -0.9699 H 0 0 0 0 0 0 3.5431 7.7229 -6.4037 H 0 0 0 0 0 0 2.9482 9.1128 -7.2873 H 0 0 0 0 0 0 2.0300 10.9228 -6.0250 H 0 0 0 0 0 0 2.7822 11.4531 -3.3199 H 0 0 0 0 0 0 1.5082 12.2219 -4.2243 H 0 0 0 0 0 0 -0.5091 10.4045 -4.8484 H 0 0 0 0 0 0 -2.3322 9.2646 -3.6207 H 0 0 0 0 0 0 -2.0581 8.7288 -1.2053 H 0 0 0 0 0 0 0.0206 9.2933 -0.0356 H 0 0 0 0 0 0 3.2835 10.7652 0.5486 H 0 0 0 0 0 0 1.5471 10.9544 0.7550 H 0 0 0 0 0 0 2.2581 9.3365 0.5384 H 0 0 0 0 0 0 0.6607 3.6536 2.1728 H 0 0 0 0 0 0 1.8588 4.1369 1.1171 H 0 0 0 0 0 0 1.3412 7.0185 -3.8316 N 0 3 0 0 0 0 2.1975 7.5754 -3.7298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 57 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03851685 > -61.6162 > 0.000114243 > 1 $$$$ ZINC03852886 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.9859 -2.7855 1.5934 C 0 0 0 0 0 0 -0.7772 -1.9468 1.2065 C 0 0 0 0 0 0 0.5208 -2.0940 2.0285 C 0 0 2 0 0 0 1.7960 -1.7516 1.1988 C 0 0 2 0 0 0 2.5596 -1.5262 1.9435 H 0 0 0 0 0 0 1.6063 -0.5073 0.2860 C 0 0 2 0 0 0 2.1615 -0.6751 -0.6374 H 0 0 0 0 0 0 2.1818 0.8128 0.8408 C 0 0 0 0 0 0 2.8632 0.8642 1.8632 O 0 0 0 0 0 0 1.8892 2.0882 0.0349 C 0 0 0 0 0 0 0.8776 1.8955 -1.1255 C 0 0 0 0 0 0 -0.1691 0.8442 -0.8094 C 0 0 0 0 0 0 0.1456 -0.2552 -0.1046 C 0 0 0 0 0 0 -0.8885 -1.1245 0.2410 N 0 0 0 0 0 0 2.3754 -2.9305 0.4097 C 0 0 0 0 0 0 1.7122 -3.4292 -0.7319 C 0 0 0 0 0 0 2.1990 -4.5741 -1.3864 C 0 0 0 0 0 0 3.3518 -5.2323 -0.9089 C 0 0 0 0 0 0 4.0517 -4.7200 0.2046 C 0 0 0 0 0 0 3.5536 -3.5668 0.8592 C 0 0 0 0 0 0 5.1772 -5.4092 0.6078 O 0 0 0 0 0 0 5.9301 -4.8892 1.6944 C 0 0 0 0 0 0 3.8342 -6.3583 -1.5306 O 0 0 0 0 0 0 2.9423 -7.4760 -1.5809 C 0 0 0 0 0 0 3.2204 -8.4327 -0.4143 C 0 0 0 0 0 0 2.6112 -9.4911 -0.3049 O 0 0 0 0 0 0 4.1393 -8.0786 0.4756 N 0 0 0 0 0 0 0.6304 -3.4043 2.8506 C 0 0 0 0 0 0 0.7130 -3.3225 4.0752 O 0 0 0 0 0 0 0.6141 -4.5646 2.1642 N 0 0 0 0 0 0 0.7204 -5.9119 2.5759 C 0 0 0 0 0 0 1.0951 -6.2876 3.8860 C 0 0 0 0 0 0 1.2011 -7.6503 4.2109 C 0 0 0 0 0 0 0.9368 -8.6033 3.2165 C 0 0 0 0 0 0 0.5767 -8.1487 1.9395 C 0 0 0 0 0 0 0.4753 -6.8400 1.6297 N 0 0 0 0 0 0 -2.8960 -2.3631 1.1656 H 0 0 0 0 0 0 -1.8858 -3.8048 1.2206 H 0 0 0 0 0 0 -2.1146 -2.8106 2.6760 H 0 0 0 0 0 0 1.4879 2.8160 0.7404 H 0 0 0 0 0 0 2.8256 2.5032 -0.3379 H 0 0 0 0 0 0 1.3925 1.6104 -2.0436 H 0 0 0 0 0 0 0.3745 2.8415 -1.3275 H 0 0 0 0 0 0 -1.1855 1.0322 -1.1285 H 0 0 0 0 0 0 0.4454 -1.3021 2.7760 H 0 0 0 0 0 0 0.8183 -2.9495 -1.1059 H 0 0 0 0 0 0 1.6835 -4.9494 -2.2583 H 0 0 0 0 0 0 4.0502 -3.1720 1.7324 H 0 0 0 0 0 0 6.8034 -5.5197 1.8613 H 0 0 0 0 0 0 6.2883 -3.8799 1.4864 H 0 0 0 0 0 0 5.3470 -4.8844 2.6164 H 0 0 0 0 0 0 1.8889 -7.1937 -1.5647 H 0 0 0 0 0 0 3.1111 -8.0115 -2.5152 H 0 0 0 0 0 0 4.5911 -7.1755 0.3568 H 0 0 0 0 0 0 4.3370 -8.6822 1.2538 H 0 0 0 0 0 0 0.5476 -4.4708 1.1629 H 0 0 0 0 0 0 1.3071 -5.5566 4.6514 H 0 0 0 0 0 0 1.4840 -7.9574 5.2071 H 0 0 0 0 0 0 1.0086 -9.6616 3.4197 H 0 0 0 0 0 0 0.3630 -8.8498 1.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852886 > 4_S_15_3_6_5 > 6_S_8_13_4_7 > -28.3484 > 4.59196e-05 > 1 > 3_S_28_2_4_45 > 4_S_15_3_6_5 > 6_S_8_13_4_7 $$$$ ZINC03852886 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.1211 -2.0734 2.5345 C 0 0 0 0 0 0 -0.8439 -1.7602 1.7649 C 0 0 0 0 0 0 0.3284 -2.4390 1.9058 C 0 0 0 0 0 0 1.5973 -2.0113 1.1617 C 0 0 2 0 0 0 2.2048 -1.5747 1.9569 H 0 0 0 0 0 0 1.3529 -0.9370 0.0607 C 0 0 2 0 0 0 1.3583 -1.4508 -0.9000 H 0 0 0 0 0 0 2.4801 0.1145 -0.0346 C 0 0 0 0 0 0 3.5388 0.0140 0.5843 O 0 0 0 0 0 0 2.2613 1.2849 -0.9912 C 0 0 0 0 0 0 0.8848 1.9242 -0.7536 C 0 0 0 0 0 0 -0.2540 0.8925 -0.8149 C 0 0 0 0 0 0 -0.0268 -0.2738 0.1373 C 0 0 0 0 0 0 -0.9688 -0.6742 0.8925 N 0 0 0 0 0 0 2.3759 -3.1922 0.5800 C 0 0 0 0 0 0 1.7509 -4.0986 -0.3004 C 0 0 0 0 0 0 2.4699 -5.1887 -0.8212 C 0 0 0 0 0 0 3.8295 -5.3839 -0.4752 C 0 0 0 0 0 0 4.4664 -4.4713 0.3958 C 0 0 0 0 0 0 3.7310 -3.3786 0.9186 C 0 0 0 0 0 0 5.7939 -4.7108 0.6880 O 0 0 0 0 0 0 6.4603 -3.8158 1.5662 C 0 0 0 0 0 0 4.5956 -6.4280 -0.9456 O 0 0 0 0 0 0 3.9757 -7.4208 -1.7596 C 0 0 0 0 0 0 5.0078 -8.5002 -2.0915 C 0 0 0 0 0 0 4.7268 -9.4495 -2.8133 O 0 0 0 0 0 0 6.2189 -8.3642 -1.5642 N 0 0 0 0 0 0 0.4539 -3.5442 2.8568 C 0 0 0 0 0 0 1.2067 -3.5169 3.8293 O 0 0 0 0 0 0 -0.3142 -4.5905 2.5009 N 0 0 0 0 0 0 -0.4744 -5.8741 3.0722 C 0 0 0 0 0 0 0.0347 -6.2179 4.3459 C 0 0 0 0 0 0 -0.1711 -7.5127 4.8502 C 0 0 0 0 0 0 -0.8899 -8.4324 4.0726 C 0 0 0 0 0 0 -1.3710 -8.0110 2.8248 C 0 0 0 0 0 0 -1.1736 -6.7680 2.3425 N 0 0 0 0 0 0 -2.8494 -1.2677 2.4305 H 0 0 0 0 0 0 -2.5870 -2.9862 2.1630 H 0 0 0 0 0 0 -1.9222 -2.1902 3.6007 H 0 0 0 0 0 0 3.0543 2.0197 -0.8486 H 0 0 0 0 0 0 2.3435 0.9176 -2.0142 H 0 0 0 0 0 0 0.7115 2.7076 -1.4919 H 0 0 0 0 0 0 0.8771 2.4187 0.2198 H 0 0 0 0 0 0 -1.2031 1.3771 -0.5795 H 0 0 0 0 0 0 -0.3524 0.4992 -1.8273 H 0 0 0 0 0 0 0.7148 -3.9669 -0.5770 H 0 0 0 0 0 0 1.9541 -5.8635 -1.4866 H 0 0 0 0 0 0 4.1908 -2.6658 1.5864 H 0 0 0 0 0 0 7.4926 -4.1405 1.6955 H 0 0 0 0 0 0 6.4822 -2.8025 1.1624 H 0 0 0 0 0 0 5.9935 -3.8029 2.5521 H 0 0 0 0 0 0 3.1388 -7.8867 -1.2371 H 0 0 0 0 0 0 3.6099 -6.9861 -2.6908 H 0 0 0 0 0 0 6.3772 -7.5535 -0.9798 H 0 0 0 0 0 0 6.9287 -9.0502 -1.7546 H 0 0 0 0 0 0 -0.8359 -4.4644 1.6508 H 0 0 0 0 0 0 0.5845 -5.5135 4.9516 H 0 0 0 0 0 0 0.2158 -7.7928 5.8190 H 0 0 0 0 0 0 -1.0702 -9.4380 4.4228 H 0 0 0 0 0 0 -1.9316 -8.6872 2.1964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852886 > 4_R_3_15_6_5 > 6_S_8_13_4_7 > -20.3387 > 8.60414e-05 > 1 > 4_R_3_15_6_5 > 6_S_8_13_4_7 $$$$ ZINC03852886 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.8296 -2.2497 2.0182 C 0 0 0 0 0 0 -0.6717 -1.8464 1.4656 C 0 0 0 0 0 0 0.6955 -2.1088 2.1234 C 0 0 2 0 0 0 1.8962 -1.7557 1.1926 C 0 0 2 0 0 0 2.7070 -1.4746 1.8664 H 0 0 0 0 0 0 1.6325 -0.5531 0.2496 C 0 0 2 0 0 0 2.2555 -0.6816 -0.6356 H 0 0 0 0 0 0 2.0216 0.8304 0.7977 C 0 0 0 0 0 0 2.5142 0.9995 1.9116 O 0 0 0 0 0 0 1.8063 2.0072 -0.1617 C 0 0 0 0 0 0 0.3989 1.9681 -0.8047 C 0 0 0 0 0 0 -0.0126 0.5672 -1.3107 C 0 0 0 0 0 0 0.1821 -0.4511 -0.2032 C 0 0 0 0 0 0 -0.7999 -1.0752 0.3092 N 0 0 0 0 0 0 2.4488 -2.9555 0.4102 C 0 0 0 0 0 0 1.7099 -3.5321 -0.6454 C 0 0 0 0 0 0 2.1836 -4.6863 -1.2924 C 0 0 0 0 0 0 3.3939 -5.2856 -0.8855 C 0 0 0 0 0 0 4.1587 -4.7062 0.1498 C 0 0 0 0 0 0 3.6778 -3.5379 0.7908 C 0 0 0 0 0 0 5.3295 -5.3495 0.4965 O 0 0 0 0 0 0 6.1077 -4.8039 1.5523 C 0 0 0 0 0 0 3.8671 -6.4225 -1.4958 O 0 0 0 0 0 0 3.0003 -7.5609 -1.4676 C 0 0 0 0 0 0 3.3141 -8.4434 -0.2525 C 0 0 0 0 0 0 2.7212 -9.5012 -0.0706 O 0 0 0 0 0 0 4.2452 -8.0260 0.5965 N 0 0 0 0 0 0 0.9246 -3.4599 2.8409 C 0 0 0 0 0 0 1.6024 -3.4762 3.8681 O 0 0 0 0 0 0 0.3741 -4.5440 2.2637 N 0 0 0 0 0 0 0.5434 -5.9200 2.5369 C 0 0 0 0 0 0 0.9504 -6.3937 3.8049 C 0 0 0 0 0 0 1.0941 -7.7751 4.0150 C 0 0 0 0 0 0 0.8149 -8.6498 2.9552 C 0 0 0 0 0 0 0.3993 -8.1016 1.7331 C 0 0 0 0 0 0 0.2593 -6.7752 1.5333 N 0 0 0 0 0 0 0.5872 0.2763 -2.1740 H 0 0 0 0 0 0 -2.7799 -2.0170 1.5578 H 0 0 0 0 0 0 -1.8583 -2.8069 2.9437 H 0 0 0 0 0 0 1.9572 2.9449 0.3740 H 0 0 0 0 0 0 2.5738 1.9552 -0.9340 H 0 0 0 0 0 0 0.3492 2.6849 -1.6247 H 0 0 0 0 0 0 -0.3317 2.3064 -0.0674 H 0 0 0 0 0 0 -1.0541 0.5702 -1.6365 H 0 0 0 0 0 0 0.7139 -1.3647 2.9223 H 0 0 0 0 0 0 0.7618 -3.1156 -0.9522 H 0 0 0 0 0 0 1.6076 -5.1177 -2.0975 H 0 0 0 0 0 0 4.2239 -3.0936 1.6089 H 0 0 0 0 0 0 6.9958 -5.4184 1.6994 H 0 0 0 0 0 0 6.4428 -3.7922 1.3200 H 0 0 0 0 0 0 5.5540 -4.7956 2.4924 H 0 0 0 0 0 0 1.9408 -7.3036 -1.4552 H 0 0 0 0 0 0 3.1707 -8.1460 -2.3714 H 0 0 0 0 0 0 4.6830 -7.1264 0.4154 H 0 0 0 0 0 0 4.4595 -8.5759 1.4094 H 0 0 0 0 0 0 -0.1085 -4.3633 1.3987 H 0 0 0 0 0 0 1.1575 -5.7185 4.6216 H 0 0 0 0 0 0 1.4124 -8.1554 4.9744 H 0 0 0 0 0 0 0.9185 -9.7191 3.0660 H 0 0 0 0 0 0 0.1710 -8.7414 0.8935 H 0 0 0 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852886 > 4_S_15_3_6_5 > 6_S_8_13_4_7 > -31.3441 > 8.54365e-05 > 1 > 3_S_28_2_4_45 > 4_S_15_3_6_5 > 6_S_8_13_4_7 $$$$ ZINC03852887 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4182 -2.8142 0.1551 C 0 0 0 0 0 0 -1.2899 -1.8874 -0.2720 C 0 0 0 0 0 0 -0.5702 -2.1633 -1.6092 C 0 0 1 0 0 0 0.8966 -1.6341 -1.6190 C 0 0 1 0 0 0 1.1516 -1.5421 -2.6749 H 0 0 0 0 0 0 1.0397 -0.2390 -0.9476 C 0 0 1 0 0 0 1.9978 -0.2084 -0.4280 H 0 0 0 0 0 0 1.0956 0.9588 -1.9189 C 0 0 0 0 0 0 1.1624 0.8235 -3.1394 O 0 0 0 0 0 0 1.0932 2.3609 -1.2898 C 0 0 0 0 0 0 0.8295 2.3771 0.2390 C 0 0 0 0 0 0 -0.0986 1.2598 0.6760 C 0 0 0 0 0 0 -0.0480 0.0507 0.0930 C 0 0 0 0 0 0 -1.0021 -0.8937 0.4699 N 0 0 0 0 0 0 1.9309 -2.6204 -1.0659 C 0 0 0 0 0 0 1.9937 -2.8995 0.3161 C 0 0 0 0 0 0 2.8772 -3.8810 0.7978 C 0 0 0 0 0 0 3.7066 -4.5932 -0.0938 C 0 0 0 0 0 0 3.6877 -4.2943 -1.4731 C 0 0 0 0 0 0 2.7935 -3.3049 -1.9505 C 0 0 0 0 0 0 4.5347 -5.0228 -2.2832 O 0 0 0 0 0 0 4.5738 -4.7099 -3.6683 C 0 0 0 0 0 0 4.5676 -5.5628 0.3596 O 0 0 0 0 0 0 3.9635 -6.6692 1.0365 C 0 0 0 0 0 0 3.7344 -7.8305 0.0604 C 0 0 0 0 0 0 3.2857 -8.9036 0.4479 O 0 0 0 0 0 0 4.0344 -7.6373 -1.2181 N 0 0 0 0 0 0 -0.7286 -3.6071 -2.1525 C 0 0 0 0 0 0 -1.2801 -3.7665 -3.2404 O 0 0 0 0 0 0 -0.2586 -4.6093 -1.3828 N 0 0 0 0 0 0 -0.2101 -6.0085 -1.5725 C 0 0 0 0 0 0 -0.4985 -6.6262 -2.8106 C 0 0 0 0 0 0 -0.4049 -8.0234 -2.9247 C 0 0 0 0 0 0 -0.0187 -8.7674 -1.8004 C 0 0 0 0 0 0 0.2561 -8.0785 -0.6100 C 0 0 0 0 0 0 0.1655 -6.7371 -0.5026 N 0 0 0 0 0 0 -2.0224 -3.7372 0.5784 H 0 0 0 0 0 0 -3.0358 -2.3371 0.9172 H 0 0 0 0 0 0 -3.0669 -3.0553 -0.6876 H 0 0 0 0 0 0 2.0322 2.8631 -1.5221 H 0 0 0 0 0 0 0.3081 2.9256 -1.7928 H 0 0 0 0 0 0 0.3846 3.3323 0.5191 H 0 0 0 0 0 0 1.7647 2.2909 0.7934 H 0 0 0 0 0 0 -0.8333 1.4832 1.4380 H 0 0 0 0 0 0 -1.1047 -1.5364 -2.3253 H 0 0 0 0 0 0 1.3561 -2.3766 1.0155 H 0 0 0 0 0 0 2.9167 -4.0890 1.8571 H 0 0 0 0 0 0 2.7348 -3.0785 -3.0042 H 0 0 0 0 0 0 4.8626 -3.6712 -3.8358 H 0 0 0 0 0 0 5.3155 -5.3402 -4.1587 H 0 0 0 0 0 0 3.6121 -4.9007 -4.1467 H 0 0 0 0 0 0 4.6404 -7.0059 1.8218 H 0 0 0 0 0 0 3.0180 -6.4205 1.5199 H 0 0 0 0 0 0 4.3717 -6.7182 -1.4923 H 0 0 0 0 0 0 3.8878 -8.3778 -1.8809 H 0 0 0 0 0 0 0.1737 -4.3214 -0.5190 H 0 0 0 0 0 0 -0.7881 -6.0558 -3.6800 H 0 0 0 0 0 0 -0.6233 -8.5142 -3.8618 H 0 0 0 0 0 0 0.0695 -9.8431 -1.8420 H 0 0 0 0 0 0 0.5545 -8.6142 0.2789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852887 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > -28.3484 > 9.00162e-05 > 1 > 3_R_28_2_4_45 > 4_R_15_3_6_5 > 6_R_8_13_4_7 $$$$ ZINC03852887 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.0692 -2.1199 -1.4569 C 0 0 0 0 0 0 -1.6564 -1.6815 -1.0926 C 0 0 0 0 0 0 -0.5226 -2.3548 -1.4415 C 0 0 0 0 0 0 0.8636 -1.7945 -1.0916 C 0 0 1 0 0 0 1.1633 -1.2426 -1.9843 H 0 0 0 0 0 0 0.7952 -0.7886 0.0896 C 0 0 1 0 0 0 0.8104 -1.3545 1.0198 H 0 0 0 0 0 0 2.0110 0.1571 0.1527 C 0 0 0 0 0 0 3.0811 -0.2062 0.6344 O 0 0 0 0 0 0 1.8503 1.5747 -0.4043 C 0 0 0 0 0 0 0.5398 2.2662 0.0488 C 0 0 0 0 0 0 -0.4745 1.3508 0.7682 C 0 0 0 0 0 0 -0.5270 -0.0170 0.1132 C 0 0 0 0 0 0 -1.6024 -0.4650 -0.3990 N 0 0 0 0 0 0 1.9102 -2.8862 -0.8478 C 0 0 0 0 0 0 1.8111 -3.7375 0.2718 C 0 0 0 0 0 0 2.7610 -4.7535 0.4762 C 0 0 0 0 0 0 3.8253 -4.9371 -0.4397 C 0 0 0 0 0 0 3.9308 -4.0899 -1.5654 C 0 0 0 0 0 0 2.9704 -3.0660 -1.7600 C 0 0 0 0 0 0 4.9858 -4.3247 -2.4242 O 0 0 0 0 0 0 5.0913 -3.5284 -3.5946 C 0 0 0 0 0 0 4.7884 -5.9136 -0.3076 O 0 0 0 0 0 0 4.7084 -6.8106 0.7977 C 0 0 0 0 0 0 5.8694 -7.8031 0.7113 C 0 0 0 0 0 0 6.0094 -8.6936 1.5411 O 0 0 0 0 0 0 6.7171 -7.6582 -0.3005 N 0 0 0 0 0 0 -0.5875 -3.5849 -2.2310 C 0 0 0 0 0 0 -0.1299 -3.6821 -3.3695 O 0 0 0 0 0 0 -1.1756 -4.5840 -1.5485 N 0 0 0 0 0 0 -1.4161 -5.9277 -1.9127 C 0 0 0 0 0 0 -0.6499 -6.5890 -2.8995 C 0 0 0 0 0 0 -0.9150 -7.9357 -3.1974 C 0 0 0 0 0 0 -1.9335 -8.5932 -2.4915 C 0 0 0 0 0 0 -2.6357 -7.8716 -1.5152 C 0 0 0 0 0 0 -2.3785 -6.5798 -1.2285 N 0 0 0 0 0 0 -3.3760 -2.9830 -0.8658 H 0 0 0 0 0 0 -3.7886 -1.3216 -1.2685 H 0 0 0 0 0 0 -3.1433 -2.3763 -2.5146 H 0 0 0 0 0 0 2.7145 2.1723 -0.1125 H 0 0 0 0 0 0 1.8755 1.5052 -1.4920 H 0 0 0 0 0 0 0.0599 2.6911 -0.8340 H 0 0 0 0 0 0 0.7752 3.1148 0.6920 H 0 0 0 0 0 0 -1.4659 1.8070 0.7690 H 0 0 0 0 0 0 -0.1943 1.2227 1.8149 H 0 0 0 0 0 0 1.0037 -3.6229 0.9800 H 0 0 0 0 0 0 2.6494 -5.3823 1.3457 H 0 0 0 0 0 0 3.0248 -2.4125 -2.6163 H 0 0 0 0 0 0 5.2362 -2.4757 -3.3483 H 0 0 0 0 0 0 5.9561 -3.8528 -4.1731 H 0 0 0 0 0 0 4.2111 -3.6350 -4.2304 H 0 0 0 0 0 0 4.7788 -6.2702 1.7428 H 0 0 0 0 0 0 3.7700 -7.3668 0.7804 H 0 0 0 0 0 0 6.5355 -6.9007 -0.9461 H 0 0 0 0 0 0 7.4957 -8.2869 -0.3963 H 0 0 0 0 0 0 -1.5724 -4.3261 -0.6613 H 0 0 0 0 0 0 0.1437 -6.0854 -3.4320 H 0 0 0 0 0 0 -0.3422 -8.4548 -3.9519 H 0 0 0 0 0 0 -2.1693 -9.6285 -2.6886 H 0 0 0 0 0 0 -3.4225 -8.3431 -0.9450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852887 > 4_S_3_15_6_5 > 6_R_8_13_4_7 > -14.9059 > 8.6815e-05 > 1 > 4_S_3_15_6_5 > 6_R_8_13_4_7 $$$$ ZINC03852887 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.6101 -2.3527 -0.9232 C 0 0 0 0 0 0 -1.3717 -1.8317 -0.8601 C 0 0 0 0 0 0 -0.3053 -2.0979 -1.9384 C 0 0 1 0 0 0 1.1100 -1.5816 -1.5348 C 0 0 1 0 0 0 1.6047 -1.3384 -2.4764 H 0 0 0 0 0 0 1.0904 -0.2948 -0.6697 C 0 0 1 0 0 0 1.9933 -0.2906 -0.0589 H 0 0 0 0 0 0 1.1397 1.0355 -1.4403 C 0 0 0 0 0 0 1.1929 1.1018 -2.6670 O 0 0 0 0 0 0 1.1733 2.3011 -0.5750 C 0 0 0 0 0 0 0.0906 2.2645 0.5305 C 0 0 0 0 0 0 0.0071 0.9111 1.2715 C 0 0 0 0 0 0 -0.1115 -0.2151 0.2621 C 0 0 0 0 0 0 -1.1525 -0.9418 0.1927 N 0 0 0 0 0 0 2.0047 -2.6558 -0.9001 C 0 0 0 0 0 0 1.7371 -3.1455 0.3965 C 0 0 0 0 0 0 2.5067 -4.1936 0.9296 C 0 0 0 0 0 0 3.5444 -4.7735 0.1703 C 0 0 0 0 0 0 3.8431 -4.2775 -1.1169 C 0 0 0 0 0 0 3.0676 -3.2150 -1.6431 C 0 0 0 0 0 0 4.8689 -4.8963 -1.8022 O 0 0 0 0 0 0 5.1759 -4.4355 -3.1104 C 0 0 0 0 0 0 4.2991 -5.8088 0.6680 O 0 0 0 0 0 0 3.5807 -6.9851 1.0527 C 0 0 0 0 0 0 3.5234 -7.9828 -0.1114 C 0 0 0 0 0 0 2.9992 -9.0828 0.0251 O 0 0 0 0 0 0 4.0567 -7.6180 -1.2710 N 0 0 0 0 0 0 -0.2258 -3.5084 -2.5685 C 0 0 0 0 0 0 0.0466 -3.6069 -3.7647 O 0 0 0 0 0 0 -0.4416 -4.5463 -1.7394 N 0 0 0 0 0 0 -0.2596 -5.9342 -1.9329 C 0 0 0 0 0 0 -0.2842 -6.5275 -3.2156 C 0 0 0 0 0 0 -0.1034 -7.9148 -3.3407 C 0 0 0 0 0 0 0.0850 -8.6767 -2.1788 C 0 0 0 0 0 0 0.0790 -8.0151 -0.9422 C 0 0 0 0 0 0 -0.0972 -6.6833 -0.8230 N 0 0 0 0 0 0 0.8947 0.7504 1.8845 H 0 0 0 0 0 0 -3.3545 -2.1174 -0.1752 H 0 0 0 0 0 0 -2.9132 -3.0120 -1.7240 H 0 0 0 0 0 0 2.1645 2.3757 -0.1277 H 0 0 0 0 0 0 1.0439 3.1785 -1.2095 H 0 0 0 0 0 0 -0.8791 2.4799 0.0774 H 0 0 0 0 0 0 0.2696 3.0662 1.2474 H 0 0 0 0 0 0 -0.8497 0.8986 1.9474 H 0 0 0 0 0 0 -0.6338 -1.4492 -2.7530 H 0 0 0 0 0 0 0.9246 -2.7451 0.9849 H 0 0 0 0 0 0 2.2902 -4.5593 1.9223 H 0 0 0 0 0 0 3.2505 -2.8395 -2.6383 H 0 0 0 0 0 0 5.4815 -3.3883 -3.1036 H 0 0 0 0 0 0 6.0057 -5.0173 -3.5114 H 0 0 0 0 0 0 4.3287 -4.5616 -3.7864 H 0 0 0 0 0 0 4.1081 -7.4547 1.8831 H 0 0 0 0 0 0 2.5661 -6.7844 1.3983 H 0 0 0 0 0 0 4.4499 -6.6828 -1.3388 H 0 0 0 0 0 0 4.0190 -8.2450 -2.0549 H 0 0 0 0 0 0 -0.6034 -4.2933 -0.7783 H 0 0 0 0 0 0 -0.4370 -5.9396 -4.1083 H 0 0 0 0 0 0 -0.1104 -8.3849 -4.3131 H 0 0 0 0 0 0 0.2361 -9.7451 -2.2248 H 0 0 0 0 0 0 0.2170 -8.5662 -0.0237 H 0 0 0 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC03852887 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > -31.3441 > 7.55404e-05 > 1 > 3_R_28_2_4_45 > 4_R_15_3_6_5 > 6_R_8_13_4_7 $$$$ ZINC03854116 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.0468 13.9072 7.7432 C 0 0 0 0 0 0 2.2191 13.2884 6.6312 C 0 0 0 0 0 0 2.8719 12.6756 5.5424 C 0 0 0 0 0 0 2.1300 12.0923 4.4988 C 0 0 0 0 0 0 0.7163 12.1074 4.5343 C 0 0 0 0 0 0 0.0664 12.7322 5.6196 C 0 0 0 0 0 0 0.8054 13.3184 6.6690 C 0 0 0 0 0 0 0.0698 13.9724 7.8251 C 0 0 0 0 0 0 -0.1046 11.5602 3.5105 N 0 0 0 0 0 0 0.1982 10.6450 2.5748 C 0 0 0 0 0 0 1.2925 10.0918 2.4639 O 0 0 0 0 0 0 -0.9389 10.2879 1.6115 C 0 0 0 0 0 0 -0.5708 9.1389 0.7698 N 0 0 0 0 0 0 -0.8511 7.8660 1.1167 C 0 0 0 0 0 0 -1.4065 7.5923 2.1809 O 0 0 0 0 0 0 -0.4274 6.9033 0.0856 C 0 0 0 0 0 0 -0.4868 5.5525 0.1270 C 0 0 0 0 0 0 -1.0766 4.6518 1.1332 C 0 0 0 0 0 0 -0.3418 3.5213 1.5380 C 0 0 0 0 0 0 -0.8688 2.6264 2.4866 C 0 0 0 0 0 0 -2.1474 2.8507 3.0520 C 0 0 0 0 0 0 -2.8937 3.9819 2.6544 C 0 0 0 0 0 0 -2.3569 4.8660 1.6860 C 0 0 0 0 0 0 -4.1309 4.1543 3.2410 O 0 0 0 0 0 0 -4.7746 5.4098 3.0798 C 0 0 0 0 0 0 -2.7275 2.0226 3.9880 O 0 0 0 0 0 0 -2.0015 0.8803 4.4366 C 0 0 0 0 0 0 -2.8434 0.1380 5.4762 C 0 0 0 0 0 0 -2.4459 -0.8979 5.9958 O 0 0 0 0 0 0 -4.0216 0.6636 5.7906 N 0 0 0 0 0 0 0.2547 7.7942 -1.2716 S 0 0 0 0 0 0 -0.0587 9.2839 -0.4506 C 0 0 0 0 0 0 0.1663 10.3673 -0.9894 O 0 0 0 0 0 0 2.8350 14.9731 7.8294 H 0 0 0 0 0 0 2.8231 13.4291 8.6969 H 0 0 0 0 0 0 4.1146 13.7930 7.5553 H 0 0 0 0 0 0 3.9508 12.6488 5.4962 H 0 0 0 0 0 0 2.6692 11.6453 3.6773 H 0 0 0 0 0 0 -1.0127 12.7579 5.6560 H 0 0 0 0 0 0 0.3364 15.0268 7.8994 H 0 0 0 0 0 0 -1.0112 13.9092 7.6992 H 0 0 0 0 0 0 0.3253 13.4826 8.7650 H 0 0 0 0 0 0 -1.0632 11.8657 3.5185 H 0 0 0 0 0 0 -1.1685 11.1640 1.0027 H 0 0 0 0 0 0 -1.8436 10.0749 2.1832 H 0 0 0 0 0 0 -0.0992 5.0349 -0.7384 H 0 0 0 0 0 0 0.6387 3.3345 1.1240 H 0 0 0 0 0 0 -0.2679 1.7753 2.7668 H 0 0 0 0 0 0 -2.9230 5.7203 1.3521 H 0 0 0 0 0 0 -5.6610 5.4432 3.7129 H 0 0 0 0 0 0 -5.1004 5.5591 2.0499 H 0 0 0 0 0 0 -4.1254 6.2351 3.3773 H 0 0 0 0 0 0 -1.7910 0.2032 3.6075 H 0 0 0 0 0 0 -1.0573 1.1753 4.8969 H 0 0 0 0 0 0 -4.2836 1.5196 5.3194 H 0 0 0 0 0 0 -4.6072 0.2092 6.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC03854116 > -43.6323 > 0.000104348 > 1 $$$$ ZINC03857086 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.2093 -2.2573 2.2368 C 0 0 0 0 0 0 0.1809 -0.8216 1.9276 C 0 0 0 0 0 0 1.1566 -0.2102 2.7500 C 0 0 0 0 0 0 1.5589 1.1199 2.5251 C 0 0 0 0 0 0 0.9779 1.8409 1.4649 C 0 0 0 0 0 0 -0.0038 1.2602 0.6407 C 0 0 0 0 0 0 -0.4022 -0.0736 0.8631 C 0 0 0 0 0 0 -1.6496 -0.7219 -0.2775 S 0 0 0 0 0 0 -2.2890 -1.9197 0.2848 O 0 0 0 0 0 0 -2.4719 0.4034 -0.7450 O 0 0 0 0 0 0 -0.7023 -1.2395 -1.6317 N 0 0 0 0 0 0 0.0775 -2.4750 -1.5076 C 0 0 0 0 0 0 -0.1188 -0.2176 -2.5092 C 0 0 0 0 0 0 1.3910 3.2340 1.2249 C 0 0 0 0 0 0 2.7969 3.6644 1.0033 C 0 0 0 0 0 0 3.8173 2.7151 0.7571 C 0 0 0 0 0 0 5.1212 3.1328 0.4350 C 0 0 0 0 0 0 5.4075 4.5036 0.3226 C 0 0 0 0 0 0 4.3978 5.4552 0.5576 C 0 0 0 0 0 0 3.0947 5.0542 0.9447 C 0 0 0 0 0 0 1.9536 6.0179 1.2115 C 0 0 0 0 0 0 2.0348 7.2654 1.5604 N 0 0 0 0 0 0 3.2268 7.8701 1.9594 C 0 0 0 0 0 0 3.9355 7.4271 3.0980 C 0 0 0 0 0 0 5.1273 8.0660 3.4906 C 0 0 0 0 0 0 5.6215 9.1737 2.7582 C 0 0 0 0 0 0 4.8939 9.6267 1.6401 C 0 0 0 0 0 0 3.7030 8.9875 1.2466 C 0 0 0 0 0 0 6.7774 9.8555 3.0681 O 0 0 0 0 0 0 7.5496 9.3976 4.1785 C 0 0 0 0 0 0 8.7918 10.2785 4.3279 C 0 0 0 0 0 0 9.6386 10.0427 5.1810 O 0 0 0 0 0 0 8.9161 11.3077 3.4983 N 0 0 0 0 0 0 0.7055 5.4268 1.0421 N 0 0 0 0 0 0 -0.0834 6.0575 1.0668 H 0 0 0 0 0 0 0.4395 4.1132 1.1849 N 0 0 0 0 0 0 -0.1265 -2.8886 1.3533 H 0 0 0 0 0 0 0.4296 -2.6902 3.0067 H 0 0 0 0 0 0 -1.2366 -2.3016 2.6006 H 0 0 0 0 0 0 1.6003 -0.7591 3.5685 H 0 0 0 0 0 0 2.2989 1.5792 3.1660 H 0 0 0 0 0 0 -0.4545 1.8266 -0.1621 H 0 0 0 0 0 0 0.4166 -2.8201 -2.4846 H 0 0 0 0 0 0 0.9456 -2.3157 -0.8678 H 0 0 0 0 0 0 -0.5360 -3.2649 -1.0722 H 0 0 0 0 0 0 0.7519 0.2400 -2.0395 H 0 0 0 0 0 0 0.1825 -0.6524 -3.4624 H 0 0 0 0 0 0 -0.8496 0.5648 -2.7190 H 0 0 0 0 0 0 3.6068 1.6565 0.7851 H 0 0 0 0 0 0 5.8941 2.4019 0.2448 H 0 0 0 0 0 0 6.4000 4.8296 0.0452 H 0 0 0 0 0 0 4.6459 6.4964 0.4290 H 0 0 0 0 0 0 3.5680 6.5892 3.6724 H 0 0 0 0 0 0 5.6384 7.6862 4.3614 H 0 0 0 0 0 0 5.2508 10.4765 1.0779 H 0 0 0 0 0 0 3.1565 9.3537 0.3896 H 0 0 0 0 0 0 6.9714 9.4532 5.1021 H 0 0 0 0 0 0 7.8700 8.3654 4.0290 H 0 0 0 0 0 0 8.1854 11.4467 2.8158 H 0 0 0 0 0 0 9.7201 11.9079 3.5709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 36 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC03857086 > 14.195 > 5.56577e-05 > 1 $$$$ ZINC03857181 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.1272 -2.9226 1.6612 C 0 0 0 0 0 0 -1.1739 -1.4070 1.5576 C 0 0 0 0 0 0 -0.2083 -0.6558 2.2672 C 0 0 0 0 0 0 -0.2099 0.7512 2.2113 C 0 0 0 0 0 0 -1.1828 1.4052 1.4313 C 0 0 0 0 0 0 -2.1534 0.6810 0.7144 C 0 0 0 0 0 0 -2.1488 -0.7269 0.7743 C 0 0 0 0 0 0 -3.4465 -1.5859 -0.1382 S 0 0 0 0 0 0 -4.1546 -0.6235 -0.9948 O 0 0 0 0 0 0 -2.8993 -2.8272 -0.7021 O 0 0 0 0 0 0 -4.5354 -2.0507 1.1091 N 0 0 2 0 0 0 -5.3137 -1.0446 1.8368 C 0 0 0 0 0 0 -6.7810 -1.4878 1.8955 C 0 0 0 0 0 0 -4.7189 -0.8189 3.2348 C 0 0 0 0 0 0 -1.2025 2.8762 1.3881 C 0 0 0 0 0 0 -0.0516 3.7156 0.9638 C 0 0 0 0 0 0 1.0701 3.1385 0.3227 C 0 0 0 0 0 0 2.1043 3.9502 -0.1771 C 0 0 0 0 0 0 2.0093 5.3479 -0.0695 C 0 0 0 0 0 0 0.8939 5.9314 0.5597 C 0 0 0 0 0 0 -0.1274 5.1270 1.1242 C 0 0 0 0 0 0 -1.3611 5.6789 1.8138 C 0 0 0 0 0 0 -1.5012 6.8380 2.3809 N 0 0 0 0 0 0 -0.4327 7.6994 2.6300 C 0 0 0 0 0 0 0.6316 7.3298 3.4818 C 0 0 0 0 0 0 1.6894 8.2247 3.7322 C 0 0 0 0 0 0 1.6908 9.5148 3.1464 C 0 0 0 0 0 0 0.6120 9.8854 2.3196 C 0 0 0 0 0 0 -0.4454 8.9908 2.0683 C 0 0 0 0 0 0 2.6833 10.4511 3.3338 O 0 0 0 0 0 0 3.7979 10.0934 4.1516 C 0 0 0 0 0 0 4.7793 11.2660 4.2099 C 0 0 0 0 0 0 5.8345 11.1808 4.8260 O 0 0 0 0 0 0 4.4431 12.3785 3.5679 N 0 0 0 0 0 0 -2.4268 4.7844 1.7977 N 0 0 0 0 0 0 -3.3137 5.1578 2.1043 H 0 0 0 0 0 0 -2.3174 3.4424 1.7301 N 0 0 0 0 0 0 -0.7792 -3.3558 0.7226 H 0 0 0 0 0 0 -0.4462 -3.2481 2.4480 H 0 0 0 0 0 0 -2.1094 -3.3353 1.8883 H 0 0 0 0 0 0 0.5401 -1.1563 2.8654 H 0 0 0 0 0 0 0.5249 1.3176 2.7669 H 0 0 0 0 0 0 -2.9022 1.1956 0.1288 H 0 0 0 0 0 0 -4.1616 -2.8096 1.6730 H 0 0 0 0 0 0 -5.2725 -0.1033 1.2846 H 0 0 0 0 0 0 -7.3973 -0.7418 2.3983 H 0 0 0 0 0 0 -7.1872 -1.6226 0.8920 H 0 0 0 0 0 0 -6.8970 -2.4310 2.4302 H 0 0 0 0 0 0 -3.6879 -0.4684 3.1835 H 0 0 0 0 0 0 -5.2863 -0.0625 3.7785 H 0 0 0 0 0 0 -4.7342 -1.7313 3.8317 H 0 0 0 0 0 0 1.1369 2.0701 0.1802 H 0 0 0 0 0 0 2.9548 3.5023 -0.6710 H 0 0 0 0 0 0 2.7859 5.9773 -0.4803 H 0 0 0 0 0 0 0.8390 7.0075 0.5928 H 0 0 0 0 0 0 0.6422 6.3528 3.9425 H 0 0 0 0 0 0 2.4850 7.8941 4.3817 H 0 0 0 0 0 0 0.5925 10.8686 1.8740 H 0 0 0 0 0 0 -1.2662 9.2960 1.4356 H 0 0 0 0 0 0 3.4746 9.8601 5.1671 H 0 0 0 0 0 0 4.3166 9.2251 3.7423 H 0 0 0 0 0 0 3.5607 12.3847 3.0776 H 0 0 0 0 0 0 5.0654 13.1687 3.5871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 37 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC03857181 > 9.97632 > 0.000142155 > 1 > 11_S_8_12_44 $$$$ ZINC03857266 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.2429 -2.9511 1.1759 C 0 0 0 0 0 0 -1.2667 -1.4320 1.2172 C 0 0 0 0 0 0 -0.2356 -0.7635 1.9176 C 0 0 0 0 0 0 -0.2131 0.6424 1.9927 C 0 0 0 0 0 0 -1.2283 1.3796 1.3534 C 0 0 0 0 0 0 -2.2643 0.7387 0.6488 C 0 0 0 0 0 0 -2.2836 -0.6686 0.5773 C 0 0 0 0 0 0 -3.6631 -1.4209 -0.3090 S 0 0 0 0 0 0 -4.4138 -0.3731 -1.0160 O 0 0 0 0 0 0 -3.1848 -2.6107 -1.0259 O 0 0 0 0 0 0 -4.6646 -1.9867 0.9694 N 0 0 2 0 0 0 -5.3659 -1.0435 1.8446 C 0 0 0 0 0 0 -6.8331 -1.4713 1.9743 C 0 0 0 0 0 0 -4.6635 -0.9576 3.2078 C 0 0 0 0 0 0 -1.2215 2.8482 1.4485 C 0 0 0 0 0 0 -0.0889 3.7087 1.0172 C 0 0 0 0 0 0 0.9697 3.1798 0.2414 C 0 0 0 0 0 0 1.9797 4.0213 -0.2586 C 0 0 0 0 0 0 1.9212 5.4038 -0.0148 C 0 0 0 0 0 0 0.8682 5.9401 0.7494 C 0 0 0 0 0 0 -0.1239 5.0996 1.3132 C 0 0 0 0 0 0 -1.2911 5.6003 2.1434 C 0 0 0 0 0 0 -1.3649 6.7025 2.8248 N 0 0 0 0 0 0 -0.2635 7.5225 3.0702 C 0 0 0 0 0 0 0.8536 7.0605 3.8007 C 0 0 0 0 0 0 1.9454 7.9137 4.0512 C 0 0 0 0 0 0 1.9294 9.2527 3.5883 C 0 0 0 0 0 0 0.7998 9.7136 2.8838 C 0 0 0 0 0 0 -0.2916 8.8608 2.6325 C 0 0 0 0 0 0 2.9520 10.1541 3.7847 O 0 0 0 0 0 0 4.1163 9.7083 4.4804 C 0 0 0 0 0 0 5.1302 10.8511 4.5766 C 0 0 0 0 0 0 6.2258 10.6656 5.1011 O 0 0 0 0 0 0 4.7642 12.0339 4.0705 N 0 0 0 0 0 0 5.5994 13.2256 4.0778 C 0 0 0 0 0 0 -2.3730 4.7253 2.1259 N 0 0 0 0 0 0 -3.2267 5.0798 2.5326 H 0 0 0 0 0 0 -2.2960 3.3943 1.9258 N 0 0 0 0 0 0 -0.9751 -3.2986 0.1773 H 0 0 0 0 0 0 -0.5116 -3.3580 1.8747 H 0 0 0 0 0 0 -2.2134 -3.3704 1.4382 H 0 0 0 0 0 0 0.5452 -1.3278 2.4078 H 0 0 0 0 0 0 0.5725 1.1444 2.5406 H 0 0 0 0 0 0 -3.0444 1.3158 0.1724 H 0 0 0 0 0 0 -4.2649 -2.8001 1.4302 H 0 0 0 0 0 0 -5.3475 -0.0551 1.3805 H 0 0 0 0 0 0 -6.9274 -2.4590 2.4265 H 0 0 0 0 0 0 -7.3950 -0.7680 2.5897 H 0 0 0 0 0 0 -7.3162 -1.5062 0.9966 H 0 0 0 0 0 0 -3.6325 -0.6170 3.1104 H 0 0 0 0 0 0 -5.1733 -0.2484 3.8611 H 0 0 0 0 0 0 -4.6520 -1.9218 3.7171 H 0 0 0 0 0 0 1.0040 2.1287 -0.0043 H 0 0 0 0 0 0 2.7816 3.6108 -0.8556 H 0 0 0 0 0 0 2.6774 6.0589 -0.4237 H 0 0 0 0 0 0 0.8376 7.0090 0.8862 H 0 0 0 0 0 0 0.8784 6.0446 4.1672 H 0 0 0 0 0 0 2.7802 7.5131 4.6049 H 0 0 0 0 0 0 0.7677 10.7344 2.5336 H 0 0 0 0 0 0 -1.1508 9.2350 2.0951 H 0 0 0 0 0 0 3.8624 9.3859 5.4912 H 0 0 0 0 0 0 4.5839 8.8737 3.9558 H 0 0 0 0 0 0 3.8412 12.0746 3.6605 H 0 0 0 0 0 0 6.5275 13.0488 3.5319 H 0 0 0 0 0 0 5.0779 14.0594 3.6081 H 0 0 0 0 0 0 5.8542 13.5109 5.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 38 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC03857266 > 26.0679 > 7.82573e-05 > 1 > 11_S_8_12_45 $$$$ ZINC03857293 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.3001 -2.1703 2.3455 C 0 0 0 0 0 0 1.0363 -0.9014 2.7446 C 0 0 0 0 0 0 2.1628 -1.0204 3.5920 C 0 0 0 0 0 0 2.8792 0.1210 4.0001 C 0 0 0 0 0 0 2.4605 1.3888 3.5534 C 0 0 0 0 0 0 1.3379 1.5358 2.7179 C 0 0 0 0 0 0 0.6274 0.3902 2.3058 C 0 0 0 0 0 0 -0.7661 0.6515 1.1877 S 0 0 0 0 0 0 -1.9455 0.0029 1.7763 O 0 0 0 0 0 0 -0.8135 2.0667 0.7927 O 0 0 0 0 0 0 -0.3559 -0.2767 -0.2130 N 0 0 1 0 0 0 0.5941 0.1149 -1.2707 C 0 0 0 0 0 0 1.8977 0.6809 -0.6770 C 0 0 0 0 0 0 0.9213 -1.1528 -2.0785 C 0 0 0 0 0 0 -0.0733 1.1471 -2.1973 C 0 0 0 0 0 0 3.2072 2.5847 3.9751 C 0 0 0 0 0 0 4.6575 2.7937 3.7261 C 0 0 0 0 0 0 5.3696 1.9526 2.8384 C 0 0 0 0 0 0 6.7121 2.2237 2.5182 C 0 0 0 0 0 0 7.3433 3.3574 3.0572 C 0 0 0 0 0 0 6.6410 4.2036 3.9353 C 0 0 0 0 0 0 5.3081 3.9114 4.3184 C 0 0 0 0 0 0 4.4841 4.7739 5.2564 C 0 0 0 0 0 0 4.9168 5.5974 6.1616 N 0 0 0 0 0 0 6.2516 5.6586 6.5621 C 0 0 0 0 0 0 6.8967 4.5511 7.1557 C 0 0 0 0 0 0 8.2397 4.6439 7.5680 C 0 0 0 0 0 0 8.9563 5.8558 7.4088 C 0 0 0 0 0 0 8.2972 6.9640 6.8412 C 0 0 0 0 0 0 6.9547 6.8714 6.4278 C 0 0 0 0 0 0 10.2705 6.0348 7.7803 O 0 0 0 0 0 0 10.9703 4.9187 8.3310 C 0 0 0 0 0 0 12.4088 5.3314 8.6501 C 0 0 0 0 0 0 13.2201 4.5229 9.0843 O 0 0 0 0 0 0 12.7433 6.5989 8.4389 N 0 0 0 0 0 0 3.1151 4.6115 5.0671 N 0 0 0 0 0 0 2.5247 5.2664 5.5598 H 0 0 0 0 0 0 2.5214 3.5050 4.5770 N 0 0 0 0 0 0 0.4548 -2.3924 1.2906 H 0 0 0 0 0 0 0.6566 -3.0283 2.9159 H 0 0 0 0 0 0 -0.7692 -2.0845 2.5375 H 0 0 0 0 0 0 2.4834 -1.9919 3.9405 H 0 0 0 0 0 0 3.7351 0.0208 4.6535 H 0 0 0 0 0 0 1.0250 2.5156 2.3854 H 0 0 0 0 0 0 -0.4997 -1.2738 -0.0765 H 0 0 0 0 0 0 2.3661 -0.0175 0.0171 H 0 0 0 0 0 0 2.6246 0.8925 -1.4621 H 0 0 0 0 0 0 1.7278 1.6206 -0.1508 H 0 0 0 0 0 0 0.0237 -1.5898 -2.5189 H 0 0 0 0 0 0 1.6071 -0.9335 -2.8982 H 0 0 0 0 0 0 1.3922 -1.9166 -1.4585 H 0 0 0 0 0 0 -0.2883 2.0825 -1.6809 H 0 0 0 0 0 0 0.5669 1.3926 -3.0452 H 0 0 0 0 0 0 -1.0172 0.7741 -2.5967 H 0 0 0 0 0 0 4.8871 1.1072 2.3712 H 0 0 0 0 0 0 7.2481 1.5798 1.8357 H 0 0 0 0 0 0 8.3648 3.5880 2.7899 H 0 0 0 0 0 0 7.1469 5.0821 4.3021 H 0 0 0 0 0 0 6.3621 3.6222 7.2917 H 0 0 0 0 0 0 8.6926 3.7688 8.0075 H 0 0 0 0 0 0 8.8255 7.8981 6.7231 H 0 0 0 0 0 0 6.4653 7.7342 5.9998 H 0 0 0 0 0 0 10.4943 4.5785 9.2519 H 0 0 0 0 0 0 10.9946 4.0884 7.6235 H 0 0 0 0 0 0 12.0297 7.2148 8.0775 H 0 0 0 0 0 0 13.6806 6.9039 8.6399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 38 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC03857293 > 12.4486 > 7.31824e-05 > 1 > 11_R_8_12_45 $$$$ ZINC03857491 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -3.1371 -3.4895 -2.7793 C 0 0 0 0 0 0 -2.0234 -3.4046 -1.7266 C 0 0 0 0 0 0 -1.5493 -2.0208 -1.5662 N 0 0 0 0 0 0 -0.5599 -1.5317 -2.5377 C 0 0 0 0 0 0 0.8644 -1.8486 -2.0648 C 0 0 0 0 0 0 -2.4608 -0.8874 -0.6222 S 0 0 0 0 0 0 -3.4339 -1.6518 0.1719 O 0 0 0 0 0 0 -2.9190 0.1599 -1.5471 O 0 0 0 0 0 0 -1.2180 -0.1979 0.4908 C 0 0 0 0 0 0 -0.8823 1.1594 0.3120 C 0 0 0 0 0 0 0.1044 1.7405 1.1306 C 0 0 0 0 0 0 0.7534 0.9965 2.1346 C 0 0 0 0 0 0 0.4157 -0.3591 2.3097 C 0 0 0 0 0 0 -0.5645 -0.9694 1.4928 C 0 0 0 0 0 0 -0.8845 -2.4369 1.7216 C 0 0 0 0 0 0 0.4564 3.1574 0.9419 C 0 0 0 0 0 0 1.8322 3.6462 0.6627 C 0 0 0 0 0 0 2.8649 2.7453 0.3096 C 0 0 0 0 0 0 4.1340 3.2226 -0.0644 C 0 0 0 0 0 0 4.3708 4.6063 -0.1211 C 0 0 0 0 0 0 3.3479 5.5102 0.2209 C 0 0 0 0 0 0 2.0828 5.0465 0.6606 C 0 0 0 0 0 0 0.9300 5.9559 1.0435 C 0 0 0 0 0 0 0.9929 7.1864 1.4516 N 0 0 0 0 0 0 2.1873 7.8112 1.8106 C 0 0 0 0 0 0 2.9765 7.3371 2.8818 C 0 0 0 0 0 0 4.1691 7.9963 3.2364 C 0 0 0 0 0 0 4.5836 9.1550 2.5340 C 0 0 0 0 0 0 3.7765 9.6373 1.4849 C 0 0 0 0 0 0 2.5847 8.9779 1.1294 C 0 0 0 0 0 0 5.7341 9.8599 2.8104 O 0 0 0 0 0 0 6.5848 9.3754 3.8500 C 0 0 0 0 0 0 7.8054 10.2901 3.9718 C 0 0 0 0 0 0 8.7064 10.0447 4.7643 O 0 0 0 0 0 0 7.8498 11.3596 3.1861 N 0 0 0 0 0 0 -0.3071 5.3315 0.9174 N 0 0 0 0 0 0 -1.1126 5.9326 1.0179 H 0 0 0 0 0 0 -0.5230 4.0039 1.0057 N 0 0 0 0 0 0 -2.7936 -3.1638 -3.7609 H 0 0 0 0 0 0 -3.4991 -4.5129 -2.8781 H 0 0 0 0 0 0 -3.9877 -2.8661 -2.5002 H 0 0 0 0 0 0 -1.1907 -4.0508 -2.0045 H 0 0 0 0 0 0 -2.3943 -3.7740 -0.7697 H 0 0 0 0 0 0 -0.7470 -1.9722 -3.5173 H 0 0 0 0 0 0 -0.6733 -0.4537 -2.6634 H 0 0 0 0 0 0 1.0755 -1.3822 -1.1023 H 0 0 0 0 0 0 1.0201 -2.9221 -1.9583 H 0 0 0 0 0 0 1.5995 -1.4776 -2.7794 H 0 0 0 0 0 0 -1.3775 1.7443 -0.4501 H 0 0 0 0 0 0 1.4989 1.4567 2.7684 H 0 0 0 0 0 0 0.9144 -0.9288 3.0809 H 0 0 0 0 0 0 -0.6802 -3.0208 0.8254 H 0 0 0 0 0 0 -0.2824 -2.8554 2.5283 H 0 0 0 0 0 0 -1.9312 -2.5684 1.9957 H 0 0 0 0 0 0 2.6880 1.6802 0.2943 H 0 0 0 0 0 0 4.9162 2.5286 -0.3370 H 0 0 0 0 0 0 5.3344 4.9792 -0.4379 H 0 0 0 0 0 0 3.5557 6.5644 0.1329 H 0 0 0 0 0 0 2.6705 6.4596 3.4328 H 0 0 0 0 0 0 4.7432 7.5916 4.0552 H 0 0 0 0 0 0 4.0724 10.5253 0.9469 H 0 0 0 0 0 0 1.9767 9.3667 0.3254 H 0 0 0 0 0 0 6.0609 9.3661 4.8069 H 0 0 0 0 0 0 6.9281 8.3632 3.6303 H 0 0 0 0 0 0 7.0771 11.5045 2.5529 H 0 0 0 0 0 0 8.6374 11.9829 3.2421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 38 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC03857491 > 16.7503 > 9.74701e-05 > 1 $$$$ ZINC03857535 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.3958 -1.3895 2.6663 C 0 0 0 0 0 0 -3.4594 -0.7372 1.6440 C 0 0 0 0 0 0 -2.6361 -1.7519 0.9864 N 0 0 1 0 0 0 -1.5992 -1.2843 -0.2990 S 0 0 0 0 0 0 -2.3809 -0.4076 -1.1826 O 0 0 0 0 0 0 -0.9863 -2.5153 -0.8153 O 0 0 0 0 0 0 -0.3431 -0.3036 0.5478 C 0 0 0 0 0 0 -0.4302 1.0968 0.4147 C 0 0 0 0 0 0 0.5112 1.9122 1.0704 C 0 0 0 0 0 0 1.5340 1.3567 1.8631 C 0 0 0 0 0 0 1.6175 -0.0429 1.9928 C 0 0 0 0 0 0 0.6843 -0.8846 1.3435 C 0 0 0 0 0 0 0.8254 -2.3879 1.5193 C 0 0 0 0 0 0 0.4095 3.3753 0.9463 C 0 0 0 0 0 0 1.5049 4.2507 0.4530 C 0 0 0 0 0 0 2.6456 3.6996 -0.1773 C 0 0 0 0 0 0 3.6255 4.5361 -0.7413 C 0 0 0 0 0 0 3.4562 5.9305 -0.7086 C 0 0 0 0 0 0 2.3212 6.4877 -0.0909 C 0 0 0 0 0 0 1.3542 5.6628 0.5363 C 0 0 0 0 0 0 0.1028 6.1854 1.2174 C 0 0 0 0 0 0 -0.0936 7.3659 1.7201 N 0 0 0 0 0 0 0.9275 8.2999 1.8941 C 0 0 0 0 0 0 2.0236 8.0445 2.7489 C 0 0 0 0 0 0 3.0297 9.0132 2.9239 C 0 0 0 0 0 0 2.9403 10.2566 2.2629 C 0 0 0 0 0 0 1.8377 10.5196 1.4225 C 0 0 0 0 0 0 0.8326 9.5493 1.2484 C 0 0 0 0 0 0 4.0206 11.3139 2.4666 C 0 0 0 0 0 0 3.7367 12.2474 3.6526 C 0 0 0 0 0 0 4.5355 13.1241 3.9562 O 0 0 0 0 0 0 2.6111 12.0884 4.3417 N 0 0 0 0 0 0 -0.9115 5.2343 1.2732 N 0 0 0 0 0 0 -1.8131 5.5757 1.5738 H 0 0 0 0 0 0 -0.7291 3.8986 1.2783 N 0 0 0 0 0 0 -5.0561 -2.1146 2.1885 H 0 0 0 0 0 0 -3.8396 -1.9042 3.4501 H 0 0 0 0 0 0 -5.0254 -0.6396 3.1464 H 0 0 0 0 0 0 -2.8162 -0.0016 2.1289 H 0 0 0 0 0 0 -4.0411 -0.2056 0.8884 H 0 0 0 0 0 0 -2.1693 -2.4014 1.6143 H 0 0 0 0 0 0 -1.2163 1.5363 -0.1830 H 0 0 0 0 0 0 2.2458 1.9926 2.3714 H 0 0 0 0 0 0 2.4051 -0.4675 2.5991 H 0 0 0 0 0 0 1.1867 -2.8443 0.5969 H 0 0 0 0 0 0 1.5361 -2.6323 2.3092 H 0 0 0 0 0 0 -0.1257 -2.8492 1.7820 H 0 0 0 0 0 0 2.7685 2.6300 -0.2620 H 0 0 0 0 0 0 4.4909 4.1076 -1.2264 H 0 0 0 0 0 0 4.1905 6.5768 -1.1680 H 0 0 0 0 0 0 2.2095 7.5597 -0.1158 H 0 0 0 0 0 0 2.0980 7.0997 3.2680 H 0 0 0 0 0 0 3.8657 8.7998 3.5748 H 0 0 0 0 0 0 1.7530 11.4693 0.9137 H 0 0 0 0 0 0 -0.0122 9.7621 0.6090 H 0 0 0 0 0 0 4.9848 10.8296 2.6253 H 0 0 0 0 0 0 4.1227 11.9167 1.5636 H 0 0 0 0 0 0 1.9736 11.3538 4.0678 H 0 0 0 0 0 0 2.4249 12.7011 5.1183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 35 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC03857535 > 13.8441 > 0.000123966 > 1 > 3_S_4_2_41 $$$$ ZINC03857579 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5589 -2.4395 1.5955 C 0 0 0 0 0 0 -0.5002 -0.9226 1.5175 C 0 0 0 0 0 0 0.4657 -0.2478 2.3001 C 0 0 0 0 0 0 0.5651 1.1563 2.2651 C 0 0 0 0 0 0 -0.3066 1.8849 1.4331 C 0 0 0 0 0 0 -1.2770 1.2377 0.6454 C 0 0 0 0 0 0 -1.3733 -0.1679 0.6841 C 0 0 0 0 0 0 -2.6564 -0.9269 -0.3334 S 0 0 0 0 0 0 -3.2365 0.0934 -1.2182 O 0 0 0 0 0 0 -2.1566 -2.1960 -0.8785 O 0 0 0 0 0 0 -3.8607 -1.3273 0.8194 N 0 0 2 0 0 0 -4.6147 -0.2510 1.4623 C 0 0 0 0 0 0 -0.2177 3.3539 1.4063 C 0 0 0 0 0 0 1.0161 4.1107 1.0679 C 0 0 0 0 0 0 2.1332 3.4585 0.4944 C 0 0 0 0 0 0 3.2537 4.1966 0.0727 C 0 0 0 0 0 0 3.2525 5.5967 0.1905 C 0 0 0 0 0 0 2.1429 6.2550 0.7526 C 0 0 0 0 0 0 1.0315 5.5227 1.2397 C 0 0 0 0 0 0 -0.2021 6.1578 1.8537 C 0 0 0 0 0 0 -0.2956 7.3199 2.4241 N 0 0 0 0 0 0 0.8132 8.0998 2.7526 C 0 0 0 0 0 0 1.7897 7.6480 3.6677 C 0 0 0 0 0 0 2.8903 8.4620 3.9971 C 0 0 0 0 0 0 3.0230 9.7528 3.4279 C 0 0 0 0 0 0 2.0305 10.2065 2.5369 C 0 0 0 0 0 0 0.9304 9.3927 2.2066 C 0 0 0 0 0 0 4.0658 10.6133 3.6906 O 0 0 0 0 0 0 5.0958 10.1697 4.5746 C 0 0 0 0 0 0 6.1531 11.2675 4.7104 C 0 0 0 0 0 0 7.1572 11.1011 5.3919 O 0 0 0 0 0 0 5.9402 12.4064 4.0620 N 0 0 0 0 0 0 -1.3260 5.3430 1.7575 N 0 0 0 0 0 0 -2.2017 5.7778 2.0106 H 0 0 0 0 0 0 -1.3092 3.9971 1.6811 N 0 0 0 0 0 0 -0.1710 -2.8807 0.6765 H 0 0 0 0 0 0 0.0403 -2.8200 2.4231 H 0 0 0 0 0 0 -1.5791 -2.7918 1.7424 H 0 0 0 0 0 0 1.1379 -0.8055 2.9369 H 0 0 0 0 0 0 1.3001 1.6641 2.8746 H 0 0 0 0 0 0 -1.9462 1.8095 0.0179 H 0 0 0 0 0 0 -3.5396 -2.0607 1.4468 H 0 0 0 0 0 0 -3.9566 0.3660 2.0749 H 0 0 0 0 0 0 -5.0808 0.3832 0.7064 H 0 0 0 0 0 0 -5.3993 -0.6659 2.0950 H 0 0 0 0 0 0 2.1324 2.3891 0.3438 H 0 0 0 0 0 0 4.1005 3.6918 -0.3699 H 0 0 0 0 0 0 4.0977 6.1711 -0.1613 H 0 0 0 0 0 0 2.1634 7.3320 0.7948 H 0 0 0 0 0 0 1.6996 6.6695 4.1166 H 0 0 0 0 0 0 3.6155 8.0701 4.6932 H 0 0 0 0 0 0 2.1112 11.1916 2.1026 H 0 0 0 0 0 0 0.1772 9.7611 1.5254 H 0 0 0 0 0 0 4.6907 9.9532 5.5642 H 0 0 0 0 0 0 5.5763 9.2690 4.1895 H 0 0 0 0 0 0 5.0943 12.4804 3.5161 H 0 0 0 0 0 0 6.6152 13.1491 4.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 35 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC03857579 > 9.03764 > 7.77097e-05 > 1 > 11_S_8_12_42 $$$$ ZINC03857608 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.1975 -2.3983 1.9225 C 0 0 0 0 0 0 0.1879 -0.9415 1.7259 C 0 0 0 0 0 0 1.1958 -0.4060 2.5622 C 0 0 0 0 0 0 1.5959 0.9381 2.4399 C 0 0 0 0 0 0 0.9800 1.7500 1.4690 C 0 0 0 0 0 0 -0.0339 1.2452 0.6338 C 0 0 0 0 0 0 -0.4302 -0.1023 0.7532 C 0 0 0 0 0 0 -1.7216 -0.6463 -0.3930 S 0 0 0 0 0 0 -2.3455 -1.8878 0.0854 O 0 0 0 0 0 0 -2.5552 0.5169 -0.7295 O 0 0 0 0 0 0 -0.8269 -1.0445 -1.8214 N 0 0 0 0 0 0 -0.0488 -2.2873 -1.8347 C 0 0 0 0 0 0 -0.2712 0.0495 -2.6269 C 0 0 0 0 0 0 1.3906 3.1582 1.3366 C 0 0 0 0 0 0 2.7896 3.6042 1.1020 C 0 0 0 0 0 0 3.7958 2.6785 0.7365 C 0 0 0 0 0 0 5.0890 3.1209 0.4045 C 0 0 0 0 0 0 5.3776 4.4959 0.4019 C 0 0 0 0 0 0 4.3816 5.4247 0.7561 C 0 0 0 0 0 0 3.0916 4.9934 1.1543 C 0 0 0 0 0 0 1.9655 5.9317 1.5460 C 0 0 0 0 0 0 2.0652 7.1438 1.9996 N 0 0 0 0 0 0 3.2739 7.7093 2.4057 C 0 0 0 0 0 0 4.0210 7.1676 3.4751 C 0 0 0 0 0 0 5.2294 7.7676 3.8779 C 0 0 0 0 0 0 5.7025 8.9336 3.2265 C 0 0 0 0 0 0 4.9375 9.4834 2.1791 C 0 0 0 0 0 0 3.7298 8.8833 1.7755 C 0 0 0 0 0 0 6.8723 9.5837 3.5516 O 0 0 0 0 0 0 7.6805 9.0328 4.5917 C 0 0 0 0 0 0 8.9354 9.8891 4.7794 C 0 0 0 0 0 0 9.8039 9.5497 5.5796 O 0 0 0 0 0 0 9.0294 11.0010 4.0420 N 0 0 0 0 0 0 10.1478 11.9307 4.0946 C 0 0 0 0 0 0 0.7093 5.3596 1.3715 N 0 0 0 0 0 0 -0.0752 5.9869 1.4801 H 0 0 0 0 0 0 0.4425 4.0390 1.4086 N 0 0 0 0 0 0 -0.1500 -2.9498 0.9847 H 0 0 0 0 0 0 0.4671 -2.8979 2.6275 H 0 0 0 0 0 0 -1.2110 -2.4727 2.3186 H 0 0 0 0 0 0 1.6666 -1.0252 3.3126 H 0 0 0 0 0 0 2.3611 1.3384 3.0908 H 0 0 0 0 0 0 -0.5110 1.8804 -0.0992 H 0 0 0 0 0 0 0.2527 -2.5459 -2.8500 H 0 0 0 0 0 0 0.8429 -2.1859 -1.2159 H 0 0 0 0 0 0 -0.6496 -3.1114 -1.4478 H 0 0 0 0 0 0 0.6183 0.4629 -2.1514 H 0 0 0 0 0 0 -0.0070 -0.3005 -3.6250 H 0 0 0 0 0 0 -1.0055 0.8483 -2.7403 H 0 0 0 0 0 0 3.5814 1.6219 0.6795 H 0 0 0 0 0 0 5.8511 2.4083 0.1228 H 0 0 0 0 0 0 6.3607 4.8434 0.1178 H 0 0 0 0 0 0 4.6297 6.4728 0.7100 H 0 0 0 0 0 0 3.6701 6.2838 3.9877 H 0 0 0 0 0 0 5.7697 7.3125 4.6933 H 0 0 0 0 0 0 5.2788 10.3780 1.6801 H 0 0 0 0 0 0 3.1547 9.3236 0.9739 H 0 0 0 0 0 0 7.1334 9.0107 5.5352 H 0 0 0 0 0 0 7.9886 8.0159 4.3439 H 0 0 0 0 0 0 8.2592 11.1829 3.4131 H 0 0 0 0 0 0 11.0787 11.4288 3.8259 H 0 0 0 0 0 0 9.9900 12.7565 3.4011 H 0 0 0 0 0 0 10.2599 12.3417 5.0991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 37 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC03857608 > 30.2846 > 6.29062e-05 > 1 $$$$ ZINC03857636 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6458 -2.4682 1.1410 C 0 0 0 0 0 0 -0.5714 -0.9511 1.2006 C 0 0 0 0 0 0 0.4521 -0.3600 1.9776 C 0 0 0 0 0 0 0.5683 1.0405 2.0668 C 0 0 0 0 0 0 -0.3451 1.8504 1.3650 C 0 0 0 0 0 0 -1.3730 1.2872 0.5858 C 0 0 0 0 0 0 -1.4860 -0.1150 0.4999 C 0 0 0 0 0 0 -2.8423 -0.7656 -0.4976 S 0 0 0 0 0 0 -3.4641 0.3375 -1.2439 O 0 0 0 0 0 0 -2.3963 -1.9819 -1.1896 O 0 0 0 0 0 0 -3.9753 -1.2628 0.6895 N 0 0 2 0 0 0 -4.6713 -0.2455 1.4774 C 0 0 0 0 0 0 -0.2380 3.3147 1.4691 C 0 0 0 0 0 0 0.9817 4.0905 1.1224 C 0 0 0 0 0 0 2.0504 3.4863 0.4187 C 0 0 0 0 0 0 3.1514 4.2521 -0.0050 C 0 0 0 0 0 0 3.1770 5.6350 0.2423 C 0 0 0 0 0 0 2.1151 6.2462 0.9346 C 0 0 0 0 0 0 1.0276 5.4800 1.4234 C 0 0 0 0 0 0 -0.1550 6.0641 2.1733 C 0 0 0 0 0 0 -0.1955 7.1683 2.8543 N 0 0 0 0 0 0 0.9429 7.9054 3.1804 C 0 0 0 0 0 0 1.9697 7.3624 3.9841 C 0 0 0 0 0 0 3.1006 8.1333 4.3148 C 0 0 0 0 0 0 3.2146 9.4703 3.8596 C 0 0 0 0 0 0 2.1735 10.0130 3.0811 C 0 0 0 0 0 0 1.0430 9.2425 2.7497 C 0 0 0 0 0 0 4.2840 10.2944 4.1318 O 0 0 0 0 0 0 5.3615 9.7640 4.9038 C 0 0 0 0 0 0 6.4469 10.8296 5.0767 C 0 0 0 0 0 0 7.4873 10.5638 5.6741 O 0 0 0 0 0 0 6.2038 12.0366 4.5542 N 0 0 0 0 0 0 7.1211 13.1641 4.6266 C 0 0 0 0 0 0 -1.2939 5.2706 2.0756 N 0 0 0 0 0 0 -2.1454 5.6865 2.4247 H 0 0 0 0 0 0 -1.3005 3.9377 1.8734 N 0 0 0 0 0 0 -0.3240 -2.8243 0.1616 H 0 0 0 0 0 0 0.0002 -2.9290 1.8887 H 0 0 0 0 0 0 -1.6592 -2.8248 1.3210 H 0 0 0 0 0 0 1.1562 -0.9800 2.5144 H 0 0 0 0 0 0 1.3480 1.4833 2.6714 H 0 0 0 0 0 0 -2.0735 1.9203 0.0593 H 0 0 0 0 0 0 -3.6245 -2.0540 1.2237 H 0 0 0 0 0 0 -5.4192 -0.7116 2.1188 H 0 0 0 0 0 0 -3.9667 0.3065 2.1002 H 0 0 0 0 0 0 -5.1764 0.4602 0.8158 H 0 0 0 0 0 0 2.0252 2.4357 0.1698 H 0 0 0 0 0 0 3.9608 3.7846 -0.5473 H 0 0 0 0 0 0 4.0055 6.2333 -0.1093 H 0 0 0 0 0 0 2.1531 7.3143 1.0752 H 0 0 0 0 0 0 1.8949 6.3472 4.3455 H 0 0 0 0 0 0 3.8634 7.6724 4.9228 H 0 0 0 0 0 0 2.2403 11.0337 2.7355 H 0 0 0 0 0 0 0.2528 9.6789 2.1561 H 0 0 0 0 0 0 5.0151 9.4603 5.8927 H 0 0 0 0 0 0 5.8024 8.8979 4.4080 H 0 0 0 0 0 0 5.3167 12.1452 4.0820 H 0 0 0 0 0 0 7.3248 13.4287 5.6654 H 0 0 0 0 0 0 8.0692 12.9207 4.1447 H 0 0 0 0 0 0 6.6953 14.0345 4.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 36 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC03857636 > 25.1292 > 7.89497e-05 > 1 > 11_S_8_12_43 $$$$ ZINC03857694 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.6023 -2.3832 1.5203 C 0 0 0 0 0 0 0.5042 -0.8781 1.3303 C 0 0 0 0 0 0 1.4175 -0.0512 2.0251 C 0 0 0 0 0 0 1.3699 1.3489 1.8828 C 0 0 0 0 0 0 0.4039 1.9194 1.0318 C 0 0 0 0 0 0 -0.5179 1.1188 0.3314 C 0 0 0 0 0 0 -0.4677 -0.2820 0.4788 C 0 0 0 0 0 0 -1.6931 -1.2491 -0.4274 S 0 0 0 0 0 0 -2.5008 -0.3450 -1.2593 O 0 0 0 0 0 0 -1.0414 -2.4264 -1.0170 O 0 0 0 0 0 0 -2.7229 -1.8207 0.8109 N 0 0 2 0 0 0 -3.5529 -0.8605 1.5258 C 0 0 0 0 0 0 -3.8770 -1.4562 2.8964 C 0 0 0 0 0 0 -2.6516 -1.8080 3.5184 O 0 0 0 0 0 0 0.3420 3.3834 0.8908 C 0 0 0 0 0 0 1.4836 4.2297 0.4545 C 0 0 0 0 0 0 2.6454 3.6478 -0.1059 C 0 0 0 0 0 0 3.6747 4.4573 -0.6191 C 0 0 0 0 0 0 3.5359 5.8553 -0.6062 C 0 0 0 0 0 0 2.3806 6.4432 -0.0584 C 0 0 0 0 0 0 1.3609 5.6456 0.5186 C 0 0 0 0 0 0 0.0850 6.2020 1.1229 C 0 0 0 0 0 0 -0.1125 7.3908 1.6053 N 0 0 0 0 0 0 0.9186 8.3024 1.8320 C 0 0 0 0 0 0 1.9581 8.0278 2.7495 C 0 0 0 0 0 0 2.9749 8.9744 2.9762 C 0 0 0 0 0 0 2.9522 10.2149 2.3043 C 0 0 0 0 0 0 1.9056 10.4972 1.4008 C 0 0 0 0 0 0 0.8898 9.5490 1.1750 C 0 0 0 0 0 0 4.0433 11.2486 2.5635 C 0 0 0 0 0 0 3.7131 12.1975 3.7252 C 0 0 0 0 0 0 4.5113 13.0608 4.0663 O 0 0 0 0 0 0 2.5482 12.0663 4.3519 N 0 0 0 0 0 0 -0.9525 5.2747 1.1266 N 0 0 0 0 0 0 -1.8618 5.6383 1.3725 H 0 0 0 0 0 0 -0.8015 3.9353 1.1523 N 0 0 0 0 0 0 0.9280 -2.8645 0.5976 H 0 0 0 0 0 0 1.3227 -2.6401 2.2971 H 0 0 0 0 0 0 -0.3562 -2.8085 1.8142 H 0 0 0 0 0 0 2.1603 -0.4879 2.6774 H 0 0 0 0 0 0 2.0657 1.9735 2.4260 H 0 0 0 0 0 0 -1.2606 1.5700 -0.3113 H 0 0 0 0 0 0 -2.1884 -2.3650 1.4893 H 0 0 0 0 0 0 -3.0180 0.0831 1.6419 H 0 0 0 0 0 0 -4.4546 -0.6533 0.9477 H 0 0 0 0 0 0 -4.4162 -0.7329 3.5103 H 0 0 0 0 0 0 -4.5108 -2.3395 2.7972 H 0 0 0 0 0 0 -2.8371 -2.1244 4.3915 H 0 0 0 0 0 0 2.7482 2.5750 -0.1756 H 0 0 0 0 0 0 4.5562 4.0050 -1.0508 H 0 0 0 0 0 0 4.3098 6.4809 -1.0276 H 0 0 0 0 0 0 2.2949 7.5171 -0.0973 H 0 0 0 0 0 0 1.9809 7.0850 3.2770 H 0 0 0 0 0 0 3.7673 8.7462 3.6748 H 0 0 0 0 0 0 1.8722 11.4452 0.8827 H 0 0 0 0 0 0 0.0880 9.7766 0.4872 H 0 0 0 0 0 0 4.9852 10.7437 2.7808 H 0 0 0 0 0 0 4.2114 11.8420 1.6641 H 0 0 0 0 0 0 1.9122 11.3422 4.0480 H 0 0 0 0 0 0 2.3316 12.6888 5.1126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC03857694 > 2.95624 > 4.77947e-05 > 1 > 11_S_8_12_43 $$$$ ZINC03857957 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.9517 -2.7741 1.9250 C 0 0 0 0 0 0 -1.0303 -1.2703 1.7193 C 0 0 0 0 0 0 -0.0484 -0.4571 2.3318 C 0 0 0 0 0 0 -0.0776 0.9423 2.1789 C 0 0 0 0 0 0 -1.0949 1.5259 1.3995 C 0 0 0 0 0 0 -2.0827 0.7390 0.7783 C 0 0 0 0 0 0 -2.0503 -0.6611 0.9352 C 0 0 0 0 0 0 -3.3706 -1.6009 0.1428 S 0 0 0 0 0 0 -4.1335 -0.7110 -0.7444 O 0 0 0 0 0 0 -2.8255 -2.8694 -0.3594 O 0 0 0 0 0 0 -4.3948 -1.9958 1.4667 N 0 0 2 0 0 0 -5.1593 -0.9545 2.1586 C 0 0 0 0 0 0 -6.6137 -1.4160 2.3139 C 0 0 0 0 0 0 -4.5077 -0.6233 3.5095 C 0 0 0 0 0 0 -1.1426 2.9898 1.2553 C 0 0 0 0 0 0 -0.0261 3.8142 0.7233 C 0 0 0 0 0 0 1.0768 3.2096 0.0750 C 0 0 0 0 0 0 2.0747 3.9988 -0.5246 C 0 0 0 0 0 0 1.9607 5.3991 -0.5092 C 0 0 0 0 0 0 0.8634 6.0093 0.1263 C 0 0 0 0 0 0 -0.1196 5.2322 0.7886 C 0 0 0 0 0 0 -1.3329 5.8132 1.4909 C 0 0 0 0 0 0 -1.4711 7.0075 1.9801 N 0 0 0 0 0 0 -0.4104 7.9031 2.1159 C 0 0 0 0 0 0 0.6953 7.6167 2.9484 C 0 0 0 0 0 0 1.7424 8.5475 3.0850 C 0 0 0 0 0 0 1.6857 9.7840 2.4076 C 0 0 0 0 0 0 0.5741 10.0782 1.5896 C 0 0 0 0 0 0 -0.4720 9.1459 1.4539 C 0 0 0 0 0 0 2.8110 10.8006 2.5698 C 0 0 0 0 0 0 2.5927 11.7610 3.7483 C 0 0 0 0 0 0 3.4325 12.6093 4.0202 O 0 0 0 0 0 0 1.4785 11.6565 4.4658 N 0 0 0 0 0 0 -2.3819 4.9036 1.5851 N 0 0 0 0 0 0 -3.2622 5.2843 1.9011 H 0 0 0 0 0 0 -2.2515 3.5620 1.6063 N 0 0 0 0 0 0 -0.6374 -3.2663 1.0038 H 0 0 0 0 0 0 -0.2313 -3.0338 2.7009 H 0 0 0 0 0 0 -1.9155 -3.1847 2.2237 H 0 0 0 0 0 0 0.7341 -0.9034 2.9291 H 0 0 0 0 0 0 0.6704 1.5571 2.6606 H 0 0 0 0 0 0 -2.8651 1.2002 0.1923 H 0 0 0 0 0 0 -3.9827 -2.7086 2.0633 H 0 0 0 0 0 0 -5.1605 -0.0531 1.5421 H 0 0 0 0 0 0 -6.6879 -2.3219 2.9164 H 0 0 0 0 0 0 -7.2215 -0.6472 2.7920 H 0 0 0 0 0 0 -7.0612 -1.6264 1.3413 H 0 0 0 0 0 0 -3.4869 -0.2606 3.3876 H 0 0 0 0 0 0 -5.0650 0.1595 4.0255 H 0 0 0 0 0 0 -4.4790 -1.4926 4.1673 H 0 0 0 0 0 0 1.1558 2.1349 0.0039 H 0 0 0 0 0 0 2.9109 3.5297 -1.0231 H 0 0 0 0 0 0 2.7084 6.0094 -0.9955 H 0 0 0 0 0 0 0.7930 7.0844 0.0878 H 0 0 0 0 0 0 0.7452 6.6772 3.4797 H 0 0 0 0 0 0 2.5848 8.3105 3.7191 H 0 0 0 0 0 0 0.5143 11.0233 1.0686 H 0 0 0 0 0 0 -1.3230 9.3827 0.8314 H 0 0 0 0 0 0 3.7591 10.2811 2.7126 H 0 0 0 0 0 0 2.9144 11.3864 1.6557 H 0 0 0 0 0 0 0.8062 10.9440 4.2178 H 0 0 0 0 0 0 1.3353 12.2867 5.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC03857957 > 13.4978 > 6.32041e-05 > 1 > 11_S_8_12_43 $$$$ ZINC03858746 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.4789 10.5454 6.1398 C 0 0 0 0 0 0 -5.7342 10.8584 4.9645 C 0 0 0 0 0 0 -5.4136 9.7509 4.2184 C 0 0 0 0 0 0 -6.0349 8.2930 4.9572 S 0 0 0 0 0 0 -6.7210 9.2036 6.2741 C 0 0 0 0 0 0 -4.6751 9.6742 2.9892 C 0 0 0 0 0 0 -5.3364 8.9436 2.0757 O 0 0 0 0 0 0 -3.5159 10.2826 2.6345 C 0 0 0 0 0 0 -4.7509 8.7474 1.3605 H 0 0 0 0 0 0 -2.8560 10.2502 1.2627 C 0 0 1 0 0 0 -3.5310 10.7404 0.5587 H 0 0 0 0 0 0 -1.6605 11.0860 1.4051 N 0 0 0 0 0 0 -1.4822 11.5772 2.6415 C 0 0 0 0 0 0 -0.5352 12.2763 3.0043 O 0 0 0 0 0 0 -2.6628 11.1171 3.4940 C 0 0 0 0 0 0 -2.8160 11.4193 4.6763 O 0 0 0 0 0 0 -0.6810 11.2336 0.3209 C 0 0 0 0 0 0 -0.5050 12.7034 -0.1285 C 0 0 0 0 0 0 1.9236 12.7494 -0.6476 C 0 0 0 0 0 0 2.9691 12.9490 -1.7611 C 0 0 0 0 0 0 2.7400 14.2024 -2.3884 O 0 0 0 0 0 0 1.4675 14.2868 -3.0124 C 0 0 0 0 0 0 0.3761 14.1346 -1.9360 C 0 0 0 0 0 0 -2.5327 8.8421 0.7752 C 0 0 0 0 0 0 -3.1631 8.3367 -0.3807 C 0 0 0 0 0 0 -2.8644 7.0400 -0.8394 C 0 0 0 0 0 0 -1.9339 6.2289 -0.1612 C 0 0 0 0 0 0 -1.3090 6.7361 1.0045 C 0 0 0 0 0 0 -1.6071 8.0318 1.4676 C 0 0 0 0 0 0 -1.6974 4.9783 -0.6860 O 0 0 0 0 0 0 -0.6431 4.2023 -0.1162 C 0 0 0 0 0 0 -0.4636 2.9170 -0.9255 C 0 0 0 0 0 0 0.5695 2.2648 -0.8504 O 0 0 0 0 0 0 -1.4659 2.5360 -1.7087 N 0 0 0 0 0 0 -6.8044 11.3057 6.8357 H 0 0 0 0 0 0 -5.4614 11.8738 4.7189 H 0 0 0 0 0 0 -7.2564 8.6928 7.0622 H 0 0 0 0 0 0 0.2599 10.8169 0.6824 H 0 0 0 0 0 0 -0.9786 10.6213 -0.5313 H 0 0 0 0 0 0 -1.4650 13.0540 -0.5124 H 0 0 0 0 0 0 -0.2621 13.3580 0.7108 H 0 0 0 0 0 0 2.0824 13.4968 0.1330 H 0 0 0 0 0 0 2.0840 11.7767 -0.1822 H 0 0 0 0 0 0 2.9261 12.1428 -2.4956 H 0 0 0 0 0 0 3.9753 12.9418 -1.3401 H 0 0 0 0 0 0 1.3721 13.5239 -3.7872 H 0 0 0 0 0 0 1.3787 15.2550 -3.5068 H 0 0 0 0 0 0 -0.6070 14.1714 -2.4087 H 0 0 0 0 0 0 0.4261 14.9814 -1.2478 H 0 0 0 0 0 0 -3.8815 8.9310 -0.9282 H 0 0 0 0 0 0 -3.3532 6.6579 -1.7246 H 0 0 0 0 0 0 -0.6020 6.1458 1.5686 H 0 0 0 0 0 0 -1.1221 8.3880 2.3656 H 0 0 0 0 0 0 -0.8742 3.9332 0.9154 H 0 0 0 0 0 0 0.2977 4.7551 -0.1291 H 0 0 0 0 0 0 -1.3723 1.6864 -2.2414 H 0 0 0 0 0 0 -2.2915 3.1135 -1.7474 H 0 0 0 0 0 0 0.5368 12.8642 -1.1793 N 0 3 0 0 0 0 0.4059 12.1145 -1.8456 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03858746 > 10_S_12_8_24_11 > 61.484 > 7.56721e-05 > 1 > 10_S_12_8_24_11 $$$$ ZINC03858746 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.7456 7.9352 5.6420 C 0 0 0 0 0 0 -5.0893 9.0750 5.0889 C 0 0 0 0 0 0 -3.8128 8.7991 4.6651 C 0 0 0 0 0 0 -3.3861 7.1312 4.9530 S 0 0 0 0 0 0 -4.9591 6.8123 5.6342 C 0 0 0 0 0 0 -2.8154 9.6702 4.0519 C 0 0 0 0 0 0 -1.6040 9.4777 4.1852 O 0 0 0 0 0 0 -3.3182 10.7861 3.1190 C 0 0 2 0 0 0 -4.4056 10.8390 3.1340 H 0 0 0 0 0 0 -2.7676 10.7263 1.6672 C 0 0 1 0 0 0 -3.4722 11.2765 1.0398 H 0 0 0 0 0 0 -1.5381 11.5371 1.6688 N 0 0 0 0 0 0 -1.4604 12.3538 2.7335 C 0 0 0 0 0 0 -0.5799 13.1875 2.9446 O 0 0 0 0 0 0 -2.6921 12.0800 3.5974 C 0 0 0 0 0 0 -3.1604 12.8154 4.4666 O 0 0 0 0 0 0 -0.5428 11.5122 0.5865 C 0 0 0 0 0 0 -0.4469 12.8522 -0.1807 C 0 0 0 0 0 0 1.9796 12.9114 -0.7095 C 0 0 0 0 0 0 3.0199 12.9072 -1.8454 C 0 0 0 0 0 0 2.7287 13.9709 -2.7405 O 0 0 0 0 0 0 1.4573 13.8433 -3.3594 C 0 0 0 0 0 0 0.3690 13.8833 -2.2699 C 0 0 0 0 0 0 -2.6876 9.3227 1.0580 C 0 0 0 0 0 0 -3.7965 8.8135 0.3508 C 0 0 0 0 0 0 -3.7531 7.5226 -0.2089 C 0 0 0 0 0 0 -2.6100 6.7121 -0.0709 C 0 0 0 0 0 0 -1.5023 7.2161 0.6532 C 0 0 0 0 0 0 -1.5428 8.5079 1.2105 C 0 0 0 0 0 0 -2.6540 5.4650 -0.6529 O 0 0 0 0 0 0 -1.4691 4.6693 -0.6202 C 0 0 0 0 0 0 -1.6989 3.3796 -1.4094 C 0 0 0 0 0 0 -0.7573 2.6791 -1.7578 O 0 0 0 0 0 0 -2.9514 3.0496 -1.7016 N 0 0 0 0 0 0 -6.7551 7.9790 6.0275 H 0 0 0 0 0 0 -5.5719 10.0406 5.0357 H 0 0 0 0 0 0 -5.1991 5.8214 5.9964 H 0 0 0 0 0 0 0.4129 11.2512 1.0427 H 0 0 0 0 0 0 -0.7722 10.7175 -0.1225 H 0 0 0 0 0 0 -1.4217 13.0519 -0.6299 H 0 0 0 0 0 0 -0.2465 13.6921 0.4869 H 0 0 0 0 0 0 2.0936 13.8241 -0.1203 H 0 0 0 0 0 0 2.1882 12.0798 -0.0360 H 0 0 0 0 0 0 3.0240 11.9538 -2.3767 H 0 0 0 0 0 0 4.0225 13.0492 -1.4399 H 0 0 0 0 0 0 1.4070 12.9199 -3.9391 H 0 0 0 0 0 0 1.3203 14.6672 -4.0611 H 0 0 0 0 0 0 -0.6118 13.7592 -2.7326 H 0 0 0 0 0 0 0.3700 14.8658 -1.7927 H 0 0 0 0 0 0 -4.6954 9.4021 0.2335 H 0 0 0 0 0 0 -4.6098 7.1440 -0.7481 H 0 0 0 0 0 0 -0.6124 6.6246 0.8093 H 0 0 0 0 0 0 -0.6913 8.8537 1.7796 H 0 0 0 0 0 0 -1.2074 4.4066 0.4058 H 0 0 0 0 0 0 -0.6295 5.2036 -1.0678 H 0 0 0 0 0 0 -3.1266 2.2002 -2.2134 H 0 0 0 0 0 0 -3.6906 3.6675 -1.4036 H 0 0 0 0 0 0 0.5924 12.8286 -1.2456 N 0 3 0 0 0 0 0.5059 11.9413 -1.7236 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03858746 > 8_R_6_15_10_9 > 10_R_12_24_8_11 > 40.0806 > 5.69668e-05 > 1 > 8_R_6_15_10_9 > 10_R_12_24_8_11 $$$$ ZINC03858809 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -9.7238 2.0115 0.6558 C 0 0 0 0 0 0 -11.0628 2.1595 1.3610 C 0 0 0 0 0 0 -11.7681 3.3731 1.2263 C 0 0 0 0 0 0 -12.9969 3.5606 1.8840 C 0 0 0 0 0 0 -13.5292 2.5353 2.6858 C 0 0 0 0 0 0 -12.8405 1.3133 2.8281 C 0 0 0 0 0 0 -11.6115 1.1153 2.1519 C 0 0 0 0 0 0 -10.9170 -0.1045 2.3428 N 0 0 0 0 0 0 -10.7013 -1.0384 1.4061 C 0 0 0 0 0 0 -11.0932 -0.9438 0.2426 O 0 0 0 0 0 0 -9.9148 -2.2733 1.8538 C 0 0 0 0 0 0 -9.3377 -2.9603 0.6889 N 0 0 0 0 0 0 -8.1604 -2.5900 0.1447 C 0 0 0 0 0 0 -7.5172 -1.6358 0.5839 O 0 0 0 0 0 0 -7.7773 -3.4497 -0.9878 C 0 0 0 0 0 0 -6.7049 -3.3290 -1.8036 C 0 0 0 0 0 0 -5.5628 -2.3994 -1.7479 C 0 0 0 0 0 0 -5.1413 -1.7786 -2.9390 C 0 0 0 0 0 0 -4.0502 -0.8909 -2.9368 C 0 0 0 0 0 0 -3.3597 -0.6055 -1.7341 C 0 0 0 0 0 0 -3.7734 -1.2221 -0.5327 C 0 0 0 0 0 0 -4.8639 -2.1266 -0.5530 C 0 0 0 0 0 0 -3.0680 -0.9038 0.6099 O 0 0 0 0 0 0 -3.6179 -1.2887 1.8613 C 0 0 0 0 0 0 -2.2871 0.2554 -1.6520 O 0 0 0 0 0 0 -1.8475 0.9178 -2.8357 C 0 0 0 0 0 0 -0.6641 1.8217 -2.4846 C 0 0 0 0 0 0 -0.0956 2.4878 -3.3413 O 0 0 0 0 0 0 -0.2800 1.8530 -1.2138 N 0 0 0 0 0 0 -9.0031 -4.6984 -1.1874 S 0 0 0 0 0 0 -9.8775 -4.0564 0.1602 C 0 0 0 0 0 0 -10.8950 -4.6071 0.5796 O 0 0 0 0 0 0 -13.4436 0.2182 3.6909 C 0 0 0 0 0 0 -9.8375 1.4055 -0.2433 H 0 0 0 0 0 0 -9.3222 2.9804 0.3598 H 0 0 0 0 0 0 -8.9883 1.5328 1.3023 H 0 0 0 0 0 0 -11.3668 4.1704 0.6179 H 0 0 0 0 0 0 -13.5306 4.4935 1.7746 H 0 0 0 0 0 0 -14.4731 2.6928 3.1870 H 0 0 0 0 0 0 -10.6410 -0.3191 3.2862 H 0 0 0 0 0 0 -10.5852 -2.9255 2.4157 H 0 0 0 0 0 0 -9.1267 -1.9776 2.5482 H 0 0 0 0 0 0 -6.6251 -4.0621 -2.5930 H 0 0 0 0 0 0 -5.6584 -1.9770 -3.8669 H 0 0 0 0 0 0 -3.7654 -0.4380 -3.8737 H 0 0 0 0 0 0 -5.1778 -2.6253 0.3495 H 0 0 0 0 0 0 -4.6436 -0.9335 1.9756 H 0 0 0 0 0 0 -3.0260 -0.8500 2.6644 H 0 0 0 0 0 0 -3.5938 -2.3715 1.9890 H 0 0 0 0 0 0 -1.5264 0.1964 -3.5884 H 0 0 0 0 0 0 -2.6446 1.5325 -3.2564 H 0 0 0 0 0 0 -0.7957 1.2755 -0.5629 H 0 0 0 0 0 0 0.4932 2.4341 -0.9390 H 0 0 0 0 0 0 -12.7963 0.0007 4.5402 H 0 0 0 0 0 0 -14.4212 0.5074 4.0769 H 0 0 0 0 0 0 -13.5727 -0.6942 3.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03858809 > -45.5148 > 5.45911e-05 > 1 $$$$ ZINC03864336 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 0.2801 2.1077 2.1466 C 0 0 0 0 0 0 0.2132 2.2687 0.6144 C 0 0 1 0 0 0 0.5505 3.2919 0.4593 H 0 0 0 0 0 0 1.2243 1.4077 -0.1436 C 0 0 0 0 0 0 1.6130 0.1303 0.3276 C 0 0 0 0 0 0 2.5268 -0.6507 -0.4052 C 0 0 0 0 0 0 3.0651 -0.1630 -1.6100 C 0 0 0 0 0 0 2.6937 1.1098 -2.0801 C 0 0 0 0 0 0 1.7794 1.8922 -1.3496 C 0 0 0 0 0 0 -1.5807 3.1789 -0.8918 C 0 0 0 0 0 0 -1.6614 4.5548 -0.2489 C 0 0 0 0 0 0 -2.7688 4.8682 0.5660 C 0 0 0 0 0 0 -2.8678 6.1288 1.1800 C 0 0 0 0 0 0 -1.8576 7.0989 0.9855 C 0 0 0 0 0 0 -0.7564 6.7806 0.1674 C 0 0 0 0 0 0 -0.6447 5.5150 -0.4602 C 0 0 0 0 0 0 0.4170 5.1489 -1.2605 O 0 0 0 0 0 0 1.4079 6.1277 -1.5525 C 0 0 0 0 0 0 -1.8712 8.3551 1.5487 O 0 0 0 0 0 0 -2.9978 8.7293 2.3298 C 0 0 0 0 0 0 -1.6368 0.7714 -0.3034 C 0 0 0 0 0 0 -2.1018 0.1981 0.9920 C 0 0 0 0 0 0 -2.8365 0.8990 1.8607 N 0 0 0 0 0 0 -3.1054 0.1864 3.0412 C 0 0 0 0 0 0 -2.5161 -1.0537 3.0556 C 0 0 0 0 0 0 -1.6794 -1.4076 1.5683 S 0 0 0 0 0 0 -3.8327 0.7795 4.2064 C 0 0 0 0 0 0 -3.2538 0.9032 5.2838 O 0 0 0 0 0 0 -5.1037 1.2030 3.9936 N 0 0 0 0 0 0 -5.9343 0.8703 2.8255 C 0 0 0 0 0 0 -6.2200 2.1387 2.0055 C 0 0 0 0 0 0 -6.8602 3.2475 2.8699 C 0 0 0 0 0 0 -6.0499 3.4653 4.1662 C 0 0 0 0 0 0 -5.7702 2.1418 4.9057 C 0 0 0 0 0 0 -6.9570 4.5555 2.0757 C 0 0 0 0 0 0 -5.9834 4.9966 1.4757 O 0 0 0 0 0 0 -8.1228 5.1865 2.0488 N 0 0 0 0 0 0 0.0051 1.1124 2.4929 H 0 0 0 0 0 0 1.2898 2.3062 2.5098 H 0 0 0 0 0 0 -0.3810 2.8170 2.6469 H 0 0 0 0 0 0 1.2265 -0.2745 1.2515 H 0 0 0 0 0 0 2.8249 -1.6244 -0.0405 H 0 0 0 0 0 0 3.7729 -0.7610 -2.1678 H 0 0 0 0 0 0 3.1207 1.4873 -2.9993 H 0 0 0 0 0 0 1.5222 2.8719 -1.7264 H 0 0 0 0 0 0 -0.9072 3.1680 -1.7496 H 0 0 0 0 0 0 -2.5740 2.9714 -1.2930 H 0 0 0 0 0 0 -3.5680 4.1575 0.7257 H 0 0 0 0 0 0 -3.7366 6.3302 1.7903 H 0 0 0 0 0 0 -0.0037 7.5442 0.0401 H 0 0 0 0 0 0 2.1497 5.7006 -2.2274 H 0 0 0 0 0 0 0.9769 6.9991 -2.0479 H 0 0 0 0 0 0 1.9317 6.4477 -0.6506 H 0 0 0 0 0 0 -2.8697 9.7541 2.6785 H 0 0 0 0 0 0 -3.9187 8.6931 1.7460 H 0 0 0 0 0 0 -3.1024 8.0932 3.2097 H 0 0 0 0 0 0 -2.4951 0.7933 -0.9756 H 0 0 0 0 0 0 -0.8804 0.1440 -0.7727 H 0 0 0 0 0 0 -2.5312 -1.7731 3.8645 H 0 0 0 0 0 0 -5.5013 0.0976 2.1901 H 0 0 0 0 0 0 -6.8745 0.4470 3.1827 H 0 0 0 0 0 0 -6.8768 1.8980 1.1683 H 0 0 0 0 0 0 -5.2861 2.4929 1.5673 H 0 0 0 0 0 0 -7.8647 2.9224 3.1454 H 0 0 0 0 0 0 -6.5842 4.1488 4.8279 H 0 0 0 0 0 0 -5.1004 3.9520 3.9343 H 0 0 0 0 0 0 -6.7031 1.6985 5.2566 H 0 0 0 0 0 0 -5.1824 2.3445 5.8033 H 0 0 0 0 0 0 -8.9215 4.8272 2.5471 H 0 0 0 0 0 0 -8.1848 6.0463 1.5253 H 0 0 0 0 0 0 -1.1888 2.1386 0.0933 N 0 3 1 0 0 0 -1.7846 2.3193 0.8951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 71 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 71 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 21 71 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03864336 > 2_S_71_4_1_3 > 71_S_2_21_10_72 > 4.27405 > 6.89358e-05 > 1 > 2_S_71_4_1_3 > 71_S_2_21_10_72 $$$$ ZINC03864337 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 0.5451 7.5416 3.4185 C 0 0 0 0 0 0 1.8927 7.7850 2.7091 C 0 0 2 0 0 0 2.6260 7.6681 3.5074 H 0 0 0 0 0 0 2.0673 9.2097 2.1824 C 0 0 0 0 0 0 0.9964 9.9215 1.5904 C 0 0 0 0 0 0 1.1953 11.2248 1.0958 C 0 0 0 0 0 0 2.4607 11.8316 1.1934 C 0 0 0 0 0 0 3.5269 11.1383 1.7942 C 0 0 0 0 0 0 3.3302 9.8353 2.2893 C 0 0 0 0 0 0 3.6060 6.5514 1.3373 C 0 0 0 0 0 0 4.4696 6.1997 2.5440 C 0 0 0 0 0 0 5.7157 6.8401 2.7092 C 0 0 0 0 0 0 6.5444 6.5215 3.8001 C 0 0 0 0 0 0 6.1372 5.5502 4.7440 C 0 0 0 0 0 0 4.8917 4.9155 4.5748 C 0 0 0 0 0 0 4.0452 5.2298 3.4833 C 0 0 0 0 0 0 2.8001 4.6669 3.2957 O 0 0 0 0 0 0 2.4032 3.6082 4.1610 C 0 0 0 0 0 0 6.8796 5.1751 5.8410 O 0 0 0 0 0 0 8.1661 5.7524 6.0161 C 0 0 0 0 0 0 1.3245 6.9003 0.4341 C 0 0 0 0 0 0 1.1713 5.4980 -0.0548 C 0 0 0 0 0 0 0.9603 4.4629 0.7613 N 0 0 0 0 0 0 0.8992 3.2349 0.0824 C 0 0 0 0 0 0 1.0935 3.3763 -1.2723 C 0 0 0 0 0 0 1.3056 5.0388 -1.7446 S 0 0 0 0 0 0 0.7514 1.9240 0.7972 C 0 0 0 0 0 0 1.4868 1.6747 1.7521 O 0 0 0 0 0 0 -0.1872 1.0509 0.3484 N 0 0 0 0 0 0 -0.1977 -0.3563 0.7758 C 0 0 0 0 0 0 -0.0569 -1.2788 -0.4496 C 0 0 0 0 0 0 -1.1401 -1.0032 -1.5128 C 0 0 0 0 0 0 -1.2017 0.5040 -1.8410 C 0 0 0 0 0 0 -1.2956 1.3649 -0.5688 C 0 0 0 0 0 0 -0.8563 -1.8161 -2.7821 C 0 0 0 0 0 0 0.1096 -1.5559 -3.4884 O 0 0 0 0 0 0 -1.6864 -2.8016 -3.0956 N 0 0 0 0 0 0 0.5094 6.5429 3.8567 H 0 0 0 0 0 0 0.4114 8.2513 4.2368 H 0 0 0 0 0 0 -0.3209 7.6396 2.7655 H 0 0 0 0 0 0 0.0074 9.4950 1.5119 H 0 0 0 0 0 0 0.3745 11.7689 0.6484 H 0 0 0 0 0 0 2.6099 12.8358 0.8202 H 0 0 0 0 0 0 4.4938 11.6150 1.8831 H 0 0 0 0 0 0 4.1613 9.3303 2.7617 H 0 0 0 0 0 0 3.7201 5.7300 0.6283 H 0 0 0 0 0 0 4.0028 7.4390 0.8424 H 0 0 0 0 0 0 6.0596 7.5756 1.9954 H 0 0 0 0 0 0 7.4929 7.0306 3.8899 H 0 0 0 0 0 0 4.6115 4.1819 5.3160 H 0 0 0 0 0 0 2.3498 3.9342 5.2004 H 0 0 0 0 0 0 1.4069 3.2670 3.8809 H 0 0 0 0 0 0 3.0789 2.7549 4.0828 H 0 0 0 0 0 0 8.1034 6.8326 6.1541 H 0 0 0 0 0 0 8.6296 5.3336 6.9094 H 0 0 0 0 0 0 8.8211 5.5323 5.1720 H 0 0 0 0 0 0 1.7915 7.5338 -0.3218 H 0 0 0 0 0 0 0.3291 7.2896 0.6415 H 0 0 0 0 0 0 1.1347 2.5917 -2.0167 H 0 0 0 0 0 0 0.5977 -0.5878 1.4869 H 0 0 0 0 0 0 -1.1323 -0.5631 1.2989 H 0 0 0 0 0 0 -0.1052 -2.3217 -0.1325 H 0 0 0 0 0 0 0.9353 -1.1441 -0.8857 H 0 0 0 0 0 0 -2.1063 -1.3030 -1.1043 H 0 0 0 0 0 0 -2.0575 0.7046 -2.4873 H 0 0 0 0 0 0 -0.3199 0.7969 -2.4123 H 0 0 0 0 0 0 -2.2326 1.1456 -0.0544 H 0 0 0 0 0 0 -1.3631 2.4201 -0.8310 H 0 0 0 0 0 0 -2.4782 -3.0259 -2.5161 H 0 0 0 0 0 0 -1.4851 -3.3297 -3.9311 H 0 0 0 0 0 0 2.1639 6.7616 1.6556 N 0 3 2 0 0 0 1.8873 5.8639 2.0501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 71 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 71 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 21 71 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC03864337 > 2_R_71_4_1_3 > 71_R_2_21_10_72 > 4.23176 > 9.79732e-05 > 1 > 2_R_71_4_1_3 > 71_R_2_21_10_72 $$$$ ZINC03867080 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3896 3.9205 0.4299 C 0 0 0 0 0 0 1.5860 2.4226 0.3204 C 0 0 0 0 0 0 2.8723 1.8916 0.1009 C 0 0 0 0 0 0 3.0578 0.4997 -0.0056 C 0 0 0 0 0 0 1.9531 -0.3799 0.0986 C 0 0 0 0 0 0 0.6690 0.1601 0.3266 C 0 0 0 0 0 0 0.4843 1.5520 0.4328 C 0 0 0 0 0 0 2.0574 -1.7960 0.0203 N 0 0 0 0 0 0 3.0579 -2.5547 -0.4546 C 0 0 0 0 0 0 4.1044 -2.1283 -0.9455 O 0 0 0 0 0 0 2.8397 -4.0675 -0.3810 C 0 0 0 0 0 0 3.9614 -4.7994 -0.9439 N 0 0 0 0 0 0 4.1374 -6.1256 -1.0568 C 0 0 0 0 0 0 3.1632 -7.0407 -0.5970 C 0 0 0 0 0 0 3.3758 -8.4276 -0.7290 C 0 0 0 0 0 0 4.5618 -8.8988 -1.3244 C 0 0 0 0 0 0 5.5393 -7.9939 -1.7812 C 0 0 0 0 0 0 5.3244 -6.6075 -1.6477 C 0 0 0 0 0 0 4.8410 -10.6623 -1.4814 S 0 0 0 0 0 0 3.5226 -11.3138 -1.4403 O 0 0 0 0 0 0 5.7135 -10.8610 -2.6516 O 0 0 0 0 0 0 5.6930 -10.9936 -0.0953 N 0 0 0 0 0 0 5.8075 -12.1772 0.4189 C 0 0 0 0 0 0 5.4493 -13.4471 -0.0786 N 0 0 0 0 0 0 5.5469 -14.4404 0.8792 C 0 0 0 0 0 0 6.0665 -14.0952 2.0528 C 0 0 0 0 0 0 6.5054 -12.4097 2.0951 S 0 0 0 0 0 0 5.5271 -13.8613 -1.4828 C 0 0 0 0 0 0 6.9553 -14.0070 -2.0129 C 0 0 0 0 0 0 7.6319 -14.9881 -1.7299 O 0 0 0 0 0 0 7.4310 -13.0416 -2.7869 N 0 0 0 0 0 0 1.2121 4.3493 -0.5566 H 0 0 0 0 0 0 0.5369 4.1574 1.0668 H 0 0 0 0 0 0 2.2714 4.3979 0.8585 H 0 0 0 0 0 0 3.7263 2.5475 0.0141 H 0 0 0 0 0 0 4.0609 0.1323 -0.1609 H 0 0 0 0 0 0 -0.1910 -0.4871 0.4161 H 0 0 0 0 0 0 -0.5071 1.9477 0.6000 H 0 0 0 0 0 0 1.2479 -2.3074 0.3296 H 0 0 0 0 0 0 2.7035 -4.3573 0.6619 H 0 0 0 0 0 0 1.9296 -4.3247 -0.9247 H 0 0 0 0 0 0 4.6785 -4.1600 -1.2795 H 0 0 0 0 0 0 2.2489 -6.6932 -0.1402 H 0 0 0 0 0 0 2.6366 -9.1323 -0.3773 H 0 0 0 0 0 0 6.4476 -8.3685 -2.2296 H 0 0 0 0 0 0 6.0788 -5.9197 -2.0018 H 0 0 0 0 0 0 5.2040 -15.4294 0.6095 H 0 0 0 0 0 0 6.2262 -14.7393 2.9044 H 0 0 0 0 0 0 5.0602 -14.8420 -1.5821 H 0 0 0 0 0 0 4.9323 -13.2421 -2.1458 H 0 0 0 0 0 0 6.8680 -12.2078 -2.9517 H 0 0 0 0 0 0 8.3690 -13.1223 -3.1411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03867080 > -32.9861 > 7.39277e-05 > 1 $$$$ ZINC03867081 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.9628 0.5102 -15.7994 C 0 0 0 0 0 0 -5.1379 0.1918 -14.5696 C 0 0 0 0 0 0 -4.0580 1.0209 -14.2076 C 0 0 0 0 0 0 -3.2881 0.7270 -13.0657 C 0 0 0 0 0 0 -3.5943 -0.4013 -12.2668 C 0 0 0 0 0 0 -4.6702 -1.2337 -12.6437 C 0 0 0 0 0 0 -5.4396 -0.9389 -13.7856 C 0 0 0 0 0 0 -2.8568 -0.7770 -11.1104 N 0 0 0 0 0 0 -1.9977 -0.0561 -10.3727 C 0 0 0 0 0 0 -1.7001 1.1225 -10.5743 O 0 0 0 0 0 0 -1.3689 -0.7833 -9.1821 C 0 0 0 0 0 0 -0.4837 0.0872 -8.4276 N 0 0 0 0 0 0 0.2436 -0.1869 -7.3327 C 0 0 0 0 0 0 1.0361 0.8345 -6.7679 C 0 0 0 0 0 0 1.8109 0.5791 -5.6187 C 0 0 0 0 0 0 1.7936 -0.7030 -5.0367 C 0 0 0 0 0 0 1.0031 -1.7280 -5.5908 C 0 0 0 0 0 0 0.2290 -1.4700 -6.7399 C 0 0 0 0 0 0 2.7636 -1.0284 -3.5657 S 0 0 0 0 0 0 3.8553 -0.0424 -3.5300 O 0 0 0 0 0 0 3.0797 -2.4652 -3.5588 O 0 0 0 0 0 0 1.6795 -0.6870 -2.3549 N 0 0 0 0 0 0 2.0688 -0.8517 -1.1362 C 0 0 0 0 0 0 1.2526 -0.5615 -0.0398 N 0 0 0 0 0 0 1.8640 -0.7590 1.1817 C 0 0 0 0 0 0 3.1172 -1.2066 1.1457 C 0 0 0 0 0 0 3.6891 -1.4330 -0.4915 S 0 0 0 0 0 0 -0.1171 -0.0537 -0.1561 C 0 0 0 0 0 0 -0.2674 1.4609 -0.3427 C 0 0 0 0 0 0 -1.3646 1.9915 -0.2350 O 0 0 0 0 0 0 0.8139 2.1888 -0.6002 N 0 0 0 0 0 0 -5.5262 0.0355 -16.6784 H 0 0 0 0 0 0 -6.9863 0.1516 -15.6868 H 0 0 0 0 0 0 -6.0017 1.5860 -15.9733 H 0 0 0 0 0 0 -3.8104 1.8870 -14.8042 H 0 0 0 0 0 0 -2.4620 1.3803 -12.8289 H 0 0 0 0 0 0 -4.9216 -2.1052 -12.0577 H 0 0 0 0 0 0 -6.2621 -1.5851 -14.0564 H 0 0 0 0 0 0 -3.0317 -1.7070 -10.7683 H 0 0 0 0 0 0 -0.8071 -1.6442 -9.5472 H 0 0 0 0 0 0 -2.1610 -1.1496 -8.5275 H 0 0 0 0 0 0 -0.4536 1.0175 -8.8388 H 0 0 0 0 0 0 1.0560 1.8204 -7.2097 H 0 0 0 0 0 0 2.4182 1.3579 -5.1814 H 0 0 0 0 0 0 0.9966 -2.7051 -5.1305 H 0 0 0 0 0 0 -0.3710 -2.2653 -7.1553 H 0 0 0 0 0 0 1.2883 -0.5406 2.0705 H 0 0 0 0 0 0 3.7515 -1.4211 1.9931 H 0 0 0 0 0 0 -0.6824 -0.3368 0.7326 H 0 0 0 0 0 0 -0.6261 -0.5464 -0.9862 H 0 0 0 0 0 0 1.7050 1.7348 -0.7236 H 0 0 0 0 0 0 0.7010 3.1818 -0.7242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03867081 > -40.5142 > 8.33193e-05 > 1 $$$$ ZINC03867317 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 7.9084 5.1320 0.6647 C 0 0 0 0 0 0 7.4801 5.7677 -0.6466 C 0 0 0 0 0 0 8.0682 5.3110 -1.8459 C 0 0 0 0 0 0 7.7086 5.8815 -3.0803 C 0 0 0 0 0 0 6.7594 6.9173 -3.1228 C 0 0 0 0 0 0 6.1672 7.3764 -1.9323 C 0 0 0 0 0 0 6.5117 6.8044 -0.6852 C 0 0 0 0 0 0 5.8521 7.3063 0.6030 C 0 0 0 0 0 0 4.6122 8.0796 0.4645 N 0 0 0 0 0 0 3.4212 7.4333 0.3013 C 0 0 0 0 0 0 2.2062 8.0339 0.7112 C 0 0 0 0 0 0 0.9743 7.3649 0.5751 C 0 0 0 0 0 0 0.9168 6.0660 0.0317 C 0 0 0 0 0 0 2.1181 5.4600 -0.3987 C 0 0 0 0 0 0 3.3484 6.1303 -0.2559 C 0 0 0 0 0 0 -0.4103 5.3747 -0.1195 C 0 0 0 0 0 0 -1.4505 6.0187 -0.2457 O 0 0 0 0 0 0 -0.3656 4.0381 -0.0221 N 0 0 0 0 0 0 -1.4393 3.2141 -0.1350 N 0 0 0 0 0 0 -1.2854 1.9416 0.0062 C 0 0 0 0 0 0 -0.0399 1.2611 0.4093 C 0 0 0 0 0 0 0.4150 0.1550 -0.3366 C 0 0 0 0 0 0 1.6021 -0.5130 0.0242 C 0 0 0 0 0 0 2.3501 -0.0891 1.1507 C 0 0 0 0 0 0 1.8813 1.0056 1.9030 C 0 0 0 0 0 0 0.6963 1.6746 1.5417 C 0 0 0 0 0 0 3.5181 -0.6818 1.5753 O 0 0 0 0 0 0 4.0339 -1.7737 0.8125 C 0 0 0 0 0 0 5.3326 -2.2711 1.4510 C 0 0 0 0 0 0 5.9941 -3.1604 0.9307 O 0 0 0 0 0 0 5.7139 -1.7052 2.5901 N 0 0 0 0 0 0 4.8290 9.8195 0.4426 S 0 0 0 0 0 0 6.2203 10.0786 0.0511 O 0 0 0 0 0 0 3.7151 10.3915 -0.3236 O 0 0 0 0 0 0 4.6430 10.2801 2.1936 C 0 0 0 0 0 0 7.0959 4.5394 1.0855 H 0 0 0 0 0 0 8.7641 4.4712 0.5230 H 0 0 0 0 0 0 8.1999 5.8944 1.3874 H 0 0 0 0 0 0 8.8051 4.5211 -1.8278 H 0 0 0 0 0 0 8.1658 5.5300 -3.9938 H 0 0 0 0 0 0 6.4860 7.3651 -4.0672 H 0 0 0 0 0 0 5.4443 8.1777 -1.9889 H 0 0 0 0 0 0 6.5928 7.8938 1.1463 H 0 0 0 0 0 0 5.6409 6.4575 1.2530 H 0 0 0 0 0 0 2.1873 9.0269 1.1301 H 0 0 0 0 0 0 0.0627 7.8571 0.8855 H 0 0 0 0 0 0 2.1129 4.4831 -0.8594 H 0 0 0 0 0 0 4.2309 5.6215 -0.6110 H 0 0 0 0 0 0 0.5230 3.5878 0.1286 H 0 0 0 0 0 0 -2.1470 1.3053 -0.1998 H 0 0 0 0 0 0 -0.1408 -0.1828 -1.2002 H 0 0 0 0 0 0 1.9146 -1.3499 -0.5820 H 0 0 0 0 0 0 2.4342 1.3319 2.7718 H 0 0 0 0 0 0 0.3471 2.4994 2.1475 H 0 0 0 0 0 0 3.3224 -2.6005 0.7880 H 0 0 0 0 0 0 4.2450 -1.4651 -0.2126 H 0 0 0 0 0 0 5.1293 -0.9770 2.9720 H 0 0 0 0 0 0 6.5620 -2.0161 3.0337 H 0 0 0 0 0 0 5.4209 9.7916 2.7740 H 0 0 0 0 0 0 4.7545 11.3601 2.2666 H 0 0 0 0 0 0 3.6591 9.9889 2.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03867317 > -33.8248 > 0.000130373 > 1 $$$$ ZINC03867337 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1375 1.1108 0.6114 C 0 0 0 0 0 0 0.3616 -0.3610 0.1943 C 0 0 0 0 0 0 1.7716 -0.7906 0.6523 C 0 0 0 0 0 0 -0.7057 -1.2271 0.8972 C 0 0 0 0 0 0 0.2439 -0.5177 -1.3439 C 0 0 0 0 0 0 -0.0919 0.4505 -2.0263 O 0 0 0 0 0 0 0.4869 -1.8561 -1.9192 C 0 0 0 0 0 0 1.2480 -2.2386 -2.9771 C 0 0 0 0 0 0 2.0702 -1.5364 -3.8911 N 0 0 0 0 0 0 2.7914 -2.2845 -4.7654 C 0 0 0 0 0 0 3.5454 -1.8051 -5.6152 O 0 0 0 0 0 0 2.5554 -3.7112 -4.6114 C 0 0 0 0 0 0 3.1795 -4.6522 -5.3508 C 0 0 0 0 0 0 3.0615 -6.0773 -5.3215 C 0 0 0 0 0 0 3.6651 -7.0708 -6.0412 C 0 0 0 0 0 0 3.1375 -8.3001 -5.5530 C 0 0 0 0 0 0 2.2471 -7.9759 -4.5676 C 0 0 0 0 0 0 2.1971 -6.6238 -4.4248 O 0 0 0 0 0 0 1.3864 -8.7654 -3.6892 C 0 0 0 0 0 0 1.3556 -10.1744 -3.7788 C 0 0 0 0 0 0 0.5239 -10.9269 -2.9283 C 0 0 0 0 0 0 -0.2875 -10.2793 -1.9773 C 0 0 0 0 0 0 -0.2771 -8.8707 -1.8650 C 0 0 0 0 0 0 0.5642 -8.1291 -2.7273 C 0 0 0 0 0 0 -1.1281 -8.1865 -0.8667 N 0 3 0 0 0 0 -1.0847 -6.9605 -0.8055 O 0 0 0 0 0 0 -1.8418 -8.8748 -0.1430 O 0 5 0 0 0 0 1.3648 -3.9382 -3.3505 S 0 0 0 0 0 0 2.2117 -0.0704 -3.9309 C 0 0 0 0 0 0 3.1380 0.4596 -2.8332 C 0 0 0 0 0 0 4.0958 -0.2250 -2.4727 O 0 0 0 0 0 0 2.7887 1.6591 -2.3273 N 0 0 0 0 0 0 3.4112 2.3707 -1.3781 C 0 0 0 0 0 0 4.4388 2.0743 -0.7859 O 0 0 0 0 0 0 2.7906 3.5079 -1.0925 N 0 0 0 0 0 0 0.8654 1.7747 0.1460 H 0 0 0 0 0 0 -0.8558 1.4621 0.3279 H 0 0 0 0 0 0 0.2309 1.2382 1.6902 H 0 0 0 0 0 0 1.8977 -0.6534 1.7266 H 0 0 0 0 0 0 1.9723 -1.8413 0.4390 H 0 0 0 0 0 0 2.5514 -0.2061 0.1613 H 0 0 0 0 0 0 -1.7057 -1.0205 0.5123 H 0 0 0 0 0 0 -0.5184 -2.2945 0.7775 H 0 0 0 0 0 0 -0.7261 -1.0324 1.9700 H 0 0 0 0 0 0 -0.0068 -2.6541 -1.3856 H 0 0 0 0 0 0 3.8889 -4.2942 -6.0850 H 0 0 0 0 0 0 4.3979 -6.9302 -6.8224 H 0 0 0 0 0 0 3.3787 -9.2998 -5.8795 H 0 0 0 0 0 0 1.9700 -10.6931 -4.5012 H 0 0 0 0 0 0 0.5075 -12.0048 -3.0044 H 0 0 0 0 0 0 -0.9210 -10.8682 -1.3303 H 0 0 0 0 0 0 0.5731 -7.0514 -2.6414 H 0 0 0 0 0 0 2.6446 0.2719 -4.8715 H 0 0 0 0 0 0 1.2370 0.4041 -3.9407 H 0 0 0 0 0 0 1.9340 2.0313 -2.7010 H 0 0 0 0 0 0 1.9352 3.8067 -1.5270 H 0 0 0 0 0 0 3.2326 4.0731 -0.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03867337 > -24.8029 > 0.000101554 > 1 $$$$ ZINC03867339 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.1084 8.2082 -0.6392 C 0 0 0 0 0 0 -8.9202 6.6760 -0.5460 C 0 0 0 0 0 0 -9.0334 6.0849 -1.9683 C 0 0 0 0 0 0 -10.0350 6.1026 0.3542 C 0 0 0 0 0 0 -7.5322 6.3360 0.0560 C 0 0 0 0 0 0 -6.8406 7.2384 0.5284 O 0 0 0 0 0 0 -7.1194 4.9156 0.0825 C 0 0 0 0 0 0 -5.8368 4.4750 0.0930 C 0 0 0 0 0 0 -5.4357 3.1322 0.0936 N 0 0 0 0 0 0 -4.1161 2.8664 -0.0483 C 0 0 0 0 0 0 -3.7049 1.7078 -0.1228 O 0 0 0 0 0 0 -3.3073 4.0869 -0.0886 C 0 0 0 0 0 0 -1.9649 4.2181 -0.1863 C 0 0 0 0 0 0 -0.8644 3.3095 -0.3252 C 0 0 0 0 0 0 0.4865 3.4978 -0.2216 C 0 0 0 0 0 0 1.0925 2.2272 -0.4344 C 0 0 0 0 0 0 0.0714 1.3454 -0.6502 C 0 0 0 0 0 0 -1.1181 2.0028 -0.5882 O 0 0 0 0 0 0 0.0221 -0.0905 -0.9159 C 0 0 0 0 0 0 1.2024 -0.8633 -0.9784 C 0 0 0 0 0 0 1.1372 -2.2475 -1.2273 C 0 0 0 0 0 0 -0.1091 -2.8751 -1.4171 C 0 0 0 0 0 0 -1.3048 -2.1243 -1.3617 C 0 0 0 0 0 0 -1.2219 -0.7358 -1.1105 C 0 0 0 0 0 0 -2.6173 -2.7733 -1.5650 N 0 3 0 0 0 0 -3.6229 -2.0643 -1.5803 O 0 0 0 0 0 0 -2.6486 -3.9894 -1.7221 O 0 5 0 0 0 0 -4.3897 5.4574 0.0416 S 0 0 0 0 0 0 -6.4075 2.0310 0.1978 C 0 0 0 0 0 0 -6.8948 1.6026 -1.1852 C 0 0 0 0 0 0 -7.8931 2.1640 -1.6367 O 0 0 0 0 0 0 -6.1756 0.6383 -1.7942 N 0 0 0 0 0 0 -6.3781 0.1084 -3.0087 C 0 0 0 0 0 0 -7.2313 0.4356 -3.8222 O 0 0 0 0 0 0 -5.5303 -0.8672 -3.2995 N 0 0 0 0 0 0 -8.3314 8.6692 -1.2509 H 0 0 0 0 0 0 -10.0693 8.4680 -1.0836 H 0 0 0 0 0 0 -9.0683 8.6781 0.3448 H 0 0 0 0 0 0 -9.0019 4.9940 -1.9685 H 0 0 0 0 0 0 -9.9712 6.3741 -2.4433 H 0 0 0 0 0 0 -8.2234 6.4343 -2.6105 H 0 0 0 0 0 0 -9.9325 6.4498 1.3836 H 0 0 0 0 0 0 -11.0203 6.4124 0.0045 H 0 0 0 0 0 0 -10.0342 5.0126 0.3714 H 0 0 0 0 0 0 -7.9342 4.2113 0.0603 H 0 0 0 0 0 0 -1.6322 5.2458 -0.1848 H 0 0 0 0 0 0 0.9801 4.4359 -0.0135 H 0 0 0 0 0 0 2.1437 1.9843 -0.4261 H 0 0 0 0 0 0 2.1695 -0.4027 -0.8338 H 0 0 0 0 0 0 2.0457 -2.8311 -1.2724 H 0 0 0 0 0 0 -0.1460 -3.9378 -1.6077 H 0 0 0 0 0 0 -2.1353 -0.1597 -1.0638 H 0 0 0 0 0 0 -5.9785 1.1711 0.7152 H 0 0 0 0 0 0 -7.2593 2.3108 0.8160 H 0 0 0 0 0 0 -5.3827 0.3012 -1.2727 H 0 0 0 0 0 0 -4.8377 -1.2270 -2.6506 H 0 0 0 0 0 0 -5.6490 -1.2982 -4.2028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03867339 > -31.8498 > 0.000113714 > 1 $$$$ ZINC03867341 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.5709 0.3718 -0.1741 C 0 0 0 0 0 0 0.3280 1.8485 0.2140 C 0 0 0 0 0 0 1.4382 2.2863 1.1929 C 0 0 0 0 0 0 0.3954 2.7006 -1.0714 C 0 0 0 0 0 0 -1.0583 2.0157 0.8883 C 0 0 0 0 0 0 -1.8237 1.0531 0.9440 O 0 0 0 0 0 0 -1.4266 3.3578 1.3831 C 0 0 0 0 0 0 -1.9489 3.7460 2.5753 C 0 0 0 0 0 0 -2.3139 3.0467 3.7511 N 0 0 0 0 0 0 -2.6975 3.7975 4.8153 C 0 0 0 0 0 0 -3.0389 3.3206 5.8999 O 0 0 0 0 0 0 -2.6914 5.2232 4.5283 C 0 0 0 0 0 0 -3.0134 6.1638 5.4405 C 0 0 0 0 0 0 -3.0630 7.5887 5.3288 C 0 0 0 0 0 0 -3.3607 8.5696 6.2330 C 0 0 0 0 0 0 -3.2400 9.8068 5.5400 C 0 0 0 0 0 0 -2.8760 9.5005 4.2583 C 0 0 0 0 0 0 -2.7662 8.1492 4.1237 O 0 0 0 0 0 0 -2.6013 10.3158 3.0752 C 0 0 0 0 0 0 -2.7042 11.7234 3.1314 C 0 0 0 0 0 0 -2.4401 12.5095 1.9927 C 0 0 0 0 0 0 -2.0669 11.9067 0.7704 C 0 0 0 0 0 0 -1.9638 10.4988 0.7143 C 0 0 0 0 0 0 -2.2279 9.7130 1.8528 C 0 0 0 0 0 0 -1.7905 12.7309 -0.4236 N 0 3 0 0 0 0 -1.4705 12.1601 -1.4623 O 0 0 0 0 0 0 -1.8937 13.9501 -0.3246 O 0 5 0 0 0 0 -2.2138 5.4472 2.8611 S 0 0 0 0 0 0 -2.2704 1.5812 3.8997 C 0 0 0 0 0 0 -0.8507 1.0565 4.1308 C 0 0 0 0 0 0 -0.0405 1.7605 4.7341 O 0 0 0 0 0 0 -0.6042 -0.1604 3.6063 N 0 0 0 0 0 0 0.5336 -0.8665 3.6523 C 0 0 0 0 0 0 1.5813 -0.5459 4.1945 O 0 0 0 0 0 0 0.4496 -2.0269 3.0146 N 0 0 0 0 0 0 0.5335 -0.2830 0.6961 H 0 0 0 0 0 0 -0.1755 0.0148 -0.8854 H 0 0 0 0 0 0 1.5494 0.2363 -0.6355 H 0 0 0 0 0 0 2.4278 2.1459 0.7572 H 0 0 0 0 0 0 1.3563 3.3389 1.4667 H 0 0 0 0 0 0 1.4119 1.7085 2.1181 H 0 0 0 0 0 0 -0.4416 2.4860 -1.7378 H 0 0 0 0 0 0 0.3864 3.7701 -0.8605 H 0 0 0 0 0 0 1.3112 2.4995 -1.6284 H 0 0 0 0 0 0 -1.2187 4.1510 0.6816 H 0 0 0 0 0 0 -3.2813 5.8035 6.4249 H 0 0 0 0 0 0 -3.6312 8.4158 7.2675 H 0 0 0 0 0 0 -3.3988 10.8004 5.9292 H 0 0 0 0 0 0 -2.9871 12.2177 4.0498 H 0 0 0 0 0 0 -2.5250 13.5848 2.0589 H 0 0 0 0 0 0 -1.6797 10.0153 -0.2093 H 0 0 0 0 0 0 -2.1393 8.6380 1.7759 H 0 0 0 0 0 0 -2.8533 1.2401 4.7561 H 0 0 0 0 0 0 -2.7779 1.1014 3.0706 H 0 0 0 0 0 0 -1.3734 -0.5535 3.0944 H 0 0 0 0 0 0 -0.3728 -2.3481 2.5349 H 0 0 0 0 0 0 1.2883 -2.5881 3.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03867341 > -30.9903 > 6.62953e-05 > 1 $$$$ ZINC03867358 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.8854 0.5245 3.1642 C 0 0 0 0 0 0 -3.6846 0.8735 1.6851 C 0 0 0 0 0 0 -2.3069 1.4906 1.4103 C 0 0 0 0 0 0 -2.1028 1.8330 -0.0734 C 0 0 0 0 0 0 -0.7972 2.4278 -0.3122 N 0 0 0 0 0 0 -0.4920 3.7833 -0.2982 C 0 0 0 0 0 0 -1.2506 4.9488 -0.0707 C 0 0 0 0 0 0 -0.6080 6.2040 -0.1335 C 0 0 0 0 0 0 0.7727 6.2695 -0.4178 C 0 0 0 0 0 0 1.5280 5.1025 -0.6458 C 0 0 0 0 0 0 0.9036 3.8423 -0.5870 C 0 0 0 0 0 0 1.4298 2.5807 -0.7690 N 0 0 0 0 0 0 0.3704 1.7961 -0.5831 C 0 0 0 0 0 0 0.4673 0.0424 -0.6923 S 0 0 0 0 0 0 1.8688 -0.2386 0.4513 C 0 0 1 0 0 0 2.6346 0.5079 0.2396 H 0 0 0 0 0 0 1.4210 -0.0682 1.9148 C 0 0 0 0 0 0 2.5716 -1.5873 0.2341 C 0 0 0 0 0 0 3.3916 -1.9921 1.0540 O 0 0 0 0 0 0 2.2367 -2.2802 -0.8634 N 0 0 0 0 0 0 2.8666 -3.4909 -1.3851 C 0 0 0 0 0 0 4.3896 -3.4992 -1.3795 C 0 0 0 0 0 0 5.1092 -2.4184 -1.9565 C 0 0 0 0 0 0 6.5228 -2.4134 -1.9681 C 0 0 0 0 0 0 7.1849 -3.5101 -1.3952 C 0 0 0 0 0 0 6.4911 -4.5635 -0.8370 C 0 0 0 0 0 0 5.0878 -4.5930 -0.8124 C 0 0 0 0 0 0 7.3675 -5.4836 -0.3606 O 0 0 0 0 0 0 8.6465 -4.9659 -0.6225 C 0 0 0 0 0 0 8.5188 -3.7346 -1.2862 O 0 0 0 0 0 0 1.5937 7.8526 -0.5143 S 0 0 0 0 0 0 0.7522 8.8926 0.0901 O 0 0 0 0 0 0 2.9973 7.6662 -0.1265 O 0 0 0 0 0 0 1.6006 8.1202 -2.1853 N 0 0 0 0 0 0 -3.8057 1.4106 3.7948 H 0 0 0 0 0 0 -4.8705 0.0875 3.3310 H 0 0 0 0 0 0 -3.1419 -0.1970 3.5051 H 0 0 0 0 0 0 -4.4673 1.5646 1.3694 H 0 0 0 0 0 0 -3.8089 -0.0284 1.0840 H 0 0 0 0 0 0 -1.5313 0.7955 1.7345 H 0 0 0 0 0 0 -2.1850 2.3916 2.0137 H 0 0 0 0 0 0 -2.8692 2.5323 -0.4094 H 0 0 0 0 0 0 -2.2115 0.9428 -0.6940 H 0 0 0 0 0 0 -2.3053 4.8831 0.1508 H 0 0 0 0 0 0 -1.1561 7.1227 0.0346 H 0 0 0 0 0 0 2.5855 5.1780 -0.8472 H 0 0 0 0 0 0 1.0316 0.9330 2.0966 H 0 0 0 0 0 0 0.6429 -0.7861 2.1753 H 0 0 0 0 0 0 2.2526 -0.2178 2.6051 H 0 0 0 0 0 0 1.5163 -1.8533 -1.4280 H 0 0 0 0 0 0 2.4964 -4.3372 -0.8046 H 0 0 0 0 0 0 2.5267 -3.6468 -2.4091 H 0 0 0 0 0 0 4.5740 -1.5843 -2.3858 H 0 0 0 0 0 0 7.0786 -1.5940 -2.3984 H 0 0 0 0 0 0 4.5676 -5.4253 -0.3630 H 0 0 0 0 0 0 9.2034 -5.6638 -1.2485 H 0 0 0 0 0 0 9.1793 -4.8192 0.3178 H 0 0 0 0 0 0 1.8490 9.0929 -2.3455 H 0 0 0 0 0 0 2.2844 7.4966 -2.6053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03867358 > 15_S_14_18_17_16 > -50.7638 > 4.71445e-05 > 1 > 15_S_14_18_17_16 $$$$ ZINC03867358 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.9496 2.7529 1.3594 C 0 0 0 0 0 0 -4.1105 1.9244 0.3797 C 0 0 0 0 0 0 -2.6193 1.9202 0.7410 C 0 0 0 0 0 0 -1.7847 1.0888 -0.2447 C 0 0 0 0 0 0 -0.3564 1.0918 0.1057 N 0 0 0 0 0 0 0.4444 2.1635 -0.2973 C 0 0 0 0 0 0 0.1654 3.3288 -1.0126 C 0 0 0 0 0 0 1.2620 4.1780 -1.2906 C 0 0 0 0 0 0 2.5595 3.8523 -0.8465 C 0 0 0 0 0 0 2.8303 2.6973 -0.0877 C 0 0 0 0 0 0 1.7468 1.8633 0.1632 C 0 0 0 0 0 0 0.3880 0.1670 0.7760 C 0 0 0 0 0 0 -0.2247 -1.3816 1.3895 S 0 0 0 0 0 0 1.0420 -2.1956 2.4150 C 0 0 1 0 0 0 1.1537 -1.5916 3.3172 H 0 0 0 0 0 0 0.5867 -3.6004 2.8470 C 0 0 0 0 0 0 2.4022 -2.2026 1.7150 C 0 0 0 0 0 0 3.1750 -1.2709 1.9381 O 0 0 0 0 0 0 2.6276 -3.1493 0.7943 N 0 0 0 0 0 0 3.6921 -3.1972 -0.2119 C 0 0 0 0 0 0 4.1386 -1.8476 -0.7639 C 0 0 0 0 0 0 3.3387 -1.1706 -1.7228 C 0 0 0 0 0 0 3.7353 0.0861 -2.2386 C 0 0 0 0 0 0 4.9372 0.6387 -1.7656 C 0 0 0 0 0 0 5.7141 -0.0167 -0.8336 C 0 0 0 0 0 0 5.3466 -1.2651 -0.3103 C 0 0 0 0 0 0 6.8063 0.7319 -0.5447 O 0 0 0 0 0 0 6.7406 1.8534 -1.3839 C 0 0 0 0 0 0 5.5152 1.8275 -2.0819 O 0 0 0 0 0 0 3.9148 4.9201 -1.2934 S 0 0 0 0 0 0 3.4088 6.2867 -1.4580 O 0 0 0 0 0 0 5.0458 4.6015 -0.4141 O 0 0 0 0 0 0 4.3102 4.3360 -2.8337 N 0 0 0 0 0 0 -4.6312 3.7957 1.3753 H 0 0 0 0 0 0 -6.0037 2.7350 1.0797 H 0 0 0 0 0 0 -4.8735 2.3635 2.3753 H 0 0 0 0 0 0 -4.2473 2.3169 -0.6289 H 0 0 0 0 0 0 -4.4881 0.9008 0.3641 H 0 0 0 0 0 0 -2.4965 1.5206 1.7492 H 0 0 0 0 0 0 -2.2551 2.9476 0.7717 H 0 0 0 0 0 0 -1.9007 1.4490 -1.2679 H 0 0 0 0 0 0 -2.1313 0.0539 -0.2476 H 0 0 0 0 0 0 -0.8322 3.5692 -1.3557 H 0 0 0 0 0 0 1.1328 5.0918 -1.8611 H 0 0 0 0 0 0 3.8422 2.4870 0.2363 H 0 0 0 0 0 0 -0.2859 -3.5380 3.4981 H 0 0 0 0 0 0 0.3100 -4.2216 1.9948 H 0 0 0 0 0 0 1.3680 -4.1196 3.4045 H 0 0 0 0 0 0 1.9241 -3.8703 0.7205 H 0 0 0 0 0 0 4.5513 -3.7104 0.2235 H 0 0 0 0 0 0 3.3598 -3.8218 -1.0422 H 0 0 0 0 0 0 2.4224 -1.6242 -2.0737 H 0 0 0 0 0 0 3.1399 0.5998 -2.9793 H 0 0 0 0 0 0 5.9687 -1.7548 0.4255 H 0 0 0 0 0 0 7.5686 1.8144 -2.0944 H 0 0 0 0 0 0 6.8319 2.7619 -0.7869 H 0 0 0 0 0 0 4.9023 5.0222 -3.2995 H 0 0 0 0 0 0 4.8058 3.4461 -2.7396 H 0 0 0 0 0 0 1.6592 0.6444 0.8298 N 0 3 0 0 0 0 2.4217 0.1083 1.2595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 59 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03867358 > 14_S_13_17_16_15 > -54.5801 > 6.1398e-05 > 1 > 14_S_13_17_16_15 $$$$ ZINC03867359 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.2657 1.9983 0.6628 C 0 0 0 0 0 0 -0.0975 1.3002 0.5960 C 0 0 0 0 0 0 0.0284 -0.2251 0.4828 C 0 0 0 0 0 0 -1.3389 -0.9223 0.4166 C 0 0 0 0 0 0 -1.2008 -2.3659 0.3025 N 0 0 0 0 0 0 -1.1173 -3.0933 -0.8786 C 0 0 0 0 0 0 -1.1277 -2.7379 -2.2423 C 0 0 0 0 0 0 -1.0226 -3.7565 -3.2140 C 0 0 0 0 0 0 -0.9163 -5.1032 -2.8059 C 0 0 0 0 0 0 -0.8933 -5.4529 -1.4414 C 0 0 0 0 0 0 -0.9971 -4.4506 -0.4589 C 0 0 0 0 0 0 -0.9982 -4.5486 0.9162 N 0 0 0 0 0 0 -1.1260 -3.2799 1.3012 C 0 0 0 0 0 0 -1.1604 -2.7866 2.9953 S 0 0 0 0 0 0 -1.9214 -4.2680 3.7615 C 0 0 2 0 0 0 -1.4318 -5.1542 3.3576 H 0 0 0 0 0 0 -3.4239 -4.3454 3.4330 C 0 0 0 0 0 0 -1.6833 -4.3586 5.2767 C 0 0 0 0 0 0 -2.2519 -5.2237 5.9379 O 0 0 0 0 0 0 -0.8568 -3.4550 5.8217 N 0 0 0 0 0 0 -0.3337 -3.4364 7.1851 C 0 0 0 0 0 0 0.1806 -4.7725 7.7033 C 0 0 0 0 0 0 -0.3135 -5.3030 8.9243 C 0 0 0 0 0 0 0.1591 -6.5404 9.4189 C 0 0 0 0 0 0 1.1287 -7.2195 8.6650 C 0 0 0 0 0 0 1.6127 -6.7077 7.4792 C 0 0 0 0 0 0 1.1610 -5.4819 6.9666 C 0 0 0 0 0 0 2.5335 -7.5578 6.9585 O 0 0 0 0 0 0 2.6048 -8.6388 7.8526 C 0 0 0 0 0 0 1.7296 -8.4078 8.9265 O 0 0 0 0 0 0 -0.7555 -6.4017 -4.0226 S 0 0 0 0 0 0 -1.9636 -7.2343 -4.0058 O 0 0 0 0 0 0 -0.2343 -5.8175 -5.2644 O 0 0 0 0 0 0 0.4977 -7.3366 -3.3679 N 0 0 0 0 0 0 1.8396 1.6640 1.5278 H 0 0 0 0 0 0 1.8580 1.7970 -0.2304 H 0 0 0 0 0 0 1.1459 3.0791 0.7433 H 0 0 0 0 0 0 -0.6577 1.6874 -0.2563 H 0 0 0 0 0 0 -0.6753 1.5555 1.4855 H 0 0 0 0 0 0 0.6099 -0.4767 -0.4056 H 0 0 0 0 0 0 0.5909 -0.6056 1.3369 H 0 0 0 0 0 0 -1.9376 -0.6854 1.2969 H 0 0 0 0 0 0 -1.9071 -0.5602 -0.4410 H 0 0 0 0 0 0 -1.2130 -1.7032 -2.5386 H 0 0 0 0 0 0 -1.0246 -3.5230 -4.2713 H 0 0 0 0 0 0 -0.8057 -6.4911 -1.1585 H 0 0 0 0 0 0 -3.5926 -4.3994 2.3580 H 0 0 0 0 0 0 -3.8811 -5.2330 3.8728 H 0 0 0 0 0 0 -3.9573 -3.4750 3.8154 H 0 0 0 0 0 0 -0.4894 -2.7736 5.1732 H 0 0 0 0 0 0 0.4782 -2.7109 7.2378 H 0 0 0 0 0 0 -1.1215 -3.0675 7.8433 H 0 0 0 0 0 0 -1.0683 -4.7676 9.4814 H 0 0 0 0 0 0 -0.2153 -6.9559 10.3423 H 0 0 0 0 0 0 1.5485 -5.1008 6.0339 H 0 0 0 0 0 0 3.6244 -8.7392 8.2261 H 0 0 0 0 0 0 2.3159 -9.5563 7.3386 H 0 0 0 0 0 0 0.5319 -8.2141 -3.8805 H 0 0 0 0 0 0 1.3664 -6.8200 -3.4782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03867359 > 15_R_14_18_17_16 > -51.075 > 7.49362e-05 > 1 > 15_R_14_18_17_16 $$$$ ZINC03867359 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.7879 0.8932 0.5104 C 0 0 0 0 0 0 0.3736 0.3786 0.2188 C 0 0 0 0 0 0 0.0935 -0.9752 0.8834 C 0 0 0 0 0 0 -1.3247 -1.4879 0.5885 C 0 0 0 0 0 0 -1.5730 -2.7875 1.2272 N 0 0 0 0 0 0 -1.1247 -3.9537 0.6028 C 0 0 0 0 0 0 -0.4503 -4.1769 -0.5982 C 0 0 0 0 0 0 -0.0936 -5.5155 -0.8836 C 0 0 0 0 0 0 -0.4232 -6.5572 0.0076 C 0 0 0 0 0 0 -1.1364 -6.3330 1.2008 C 0 0 0 0 0 0 -1.4676 -5.0115 1.4752 C 0 0 0 0 0 0 -2.1612 -3.0828 2.4201 C 0 0 0 0 0 0 -2.8002 -1.8879 3.5655 S 0 0 0 0 0 0 -3.5605 -2.7455 4.9810 C 0 0 2 0 0 0 -4.4444 -3.2623 4.6032 H 0 0 0 0 0 0 -4.0241 -1.7448 6.0534 C 0 0 0 0 0 0 -2.6198 -3.8153 5.5373 C 0 0 0 0 0 0 -2.7313 -4.9709 5.1252 O 0 0 0 0 0 0 -1.6234 -3.4136 6.3348 N 0 0 0 0 0 0 -0.4087 -4.1635 6.6484 C 0 0 0 0 0 0 0.2597 -4.8134 5.4412 C 0 0 0 0 0 0 0.3167 -6.2278 5.3297 C 0 0 0 0 0 0 0.9513 -6.8428 4.2260 C 0 0 0 0 0 0 1.5256 -6.0092 3.2534 C 0 0 0 0 0 0 1.4619 -4.6344 3.3511 C 0 0 0 0 0 0 0.8298 -3.9986 4.4318 C 0 0 0 0 0 0 2.0792 -4.0776 2.2787 O 0 0 0 0 0 0 2.6723 -5.1449 1.5847 C 0 0 0 0 0 0 2.1863 -6.3529 2.1171 O 0 0 0 0 0 0 0.1609 -8.2065 -0.3342 S 0 0 0 0 0 0 -0.9798 -9.0252 -0.7544 O 0 0 0 0 0 0 1.3784 -8.0843 -1.1435 O 0 0 0 0 0 0 0.6346 -8.7526 1.2026 N 0 0 0 0 0 0 1.9480 1.0293 1.5806 H 0 0 0 0 0 0 2.5476 0.2028 0.1428 H 0 0 0 0 0 0 1.9578 1.8568 0.0282 H 0 0 0 0 0 0 0.2374 0.2977 -0.8605 H 0 0 0 0 0 0 -0.3530 1.1155 0.5648 H 0 0 0 0 0 0 0.8349 -1.7009 0.5470 H 0 0 0 0 0 0 0.2285 -0.8799 1.9622 H 0 0 0 0 0 0 -2.0662 -0.7798 0.9629 H 0 0 0 0 0 0 -1.5044 -1.5769 -0.4837 H 0 0 0 0 0 0 -0.1863 -3.3682 -1.2665 H 0 0 0 0 0 0 0.4582 -5.7659 -1.7833 H 0 0 0 0 0 0 -1.3556 -7.1634 1.8593 H 0 0 0 0 0 0 -4.8222 -1.1098 5.6673 H 0 0 0 0 0 0 -4.4164 -2.2564 6.9338 H 0 0 0 0 0 0 -3.2165 -1.0876 6.3770 H 0 0 0 0 0 0 -1.6395 -2.4470 6.6277 H 0 0 0 0 0 0 0.3068 -3.4920 7.1250 H 0 0 0 0 0 0 -0.6531 -4.9250 7.3911 H 0 0 0 0 0 0 -0.1238 -6.8482 6.0983 H 0 0 0 0 0 0 1.0062 -7.9189 4.1449 H 0 0 0 0 0 0 0.8007 -2.9203 4.4954 H 0 0 0 0 0 0 3.7549 -5.1014 1.7232 H 0 0 0 0 0 0 2.4527 -5.0756 0.5197 H 0 0 0 0 0 0 0.8198 -9.7531 1.1369 H 0 0 0 0 0 0 1.4871 -8.2605 1.4766 H 0 0 0 0 0 0 -2.1124 -4.4329 2.5642 N 0 3 0 0 0 0 -2.4197 -4.8957 3.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 59 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03867359 > 14_R_13_17_16_15 > -56.2275 > 0.000156187 > 1 > 14_R_13_17_16_15 $$$$ ZINC03867367 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 13.9462 -3.1008 3.6704 C 0 0 0 0 0 0 13.4081 -2.0786 2.6626 C 0 0 0 0 0 0 12.6969 -2.7424 1.4755 C 0 0 0 0 0 0 12.1576 -1.7161 0.4675 C 0 0 0 0 0 0 11.4943 -2.3623 -0.6543 N 0 0 0 0 0 0 12.0906 -2.7550 -1.8466 C 0 0 0 0 0 0 13.4073 -2.6858 -2.3443 C 0 0 0 0 0 0 13.6770 -3.1912 -3.6344 C 0 0 0 0 0 0 12.6298 -3.7466 -4.4003 C 0 0 0 0 0 0 11.3175 -3.8252 -3.8940 C 0 0 0 0 0 0 11.0303 -3.3263 -2.6097 C 0 0 0 0 0 0 9.8411 -3.2934 -1.9126 N 0 0 0 0 0 0 10.1886 -2.7106 -0.7660 C 0 0 0 0 0 0 9.0484 -2.4113 0.5469 S 0 0 0 0 0 0 7.5254 -3.0622 -0.2257 C 0 0 0 0 0 0 6.2743 -2.9596 0.6449 C 0 0 0 0 0 0 5.1992 -3.3614 0.2104 O 0 0 0 0 0 0 6.4217 -2.4447 1.8741 N 0 0 0 0 0 0 5.3664 -2.0885 2.8190 C 0 0 0 0 0 0 4.1968 -1.3142 2.2268 C 0 0 0 0 0 0 2.8686 -1.7874 2.3945 C 0 0 0 0 0 0 1.7735 -1.0751 1.8534 C 0 0 0 0 0 0 2.0455 0.1089 1.1507 C 0 0 0 0 0 0 3.3338 0.5733 0.9863 C 0 0 0 0 0 0 4.4379 -0.1140 1.5137 C 0 0 0 0 0 0 3.3142 1.7282 0.2741 O 0 0 0 0 0 0 1.9629 1.9725 -0.0214 C 0 0 0 0 0 0 1.1756 0.9572 0.5464 O 0 0 0 0 0 0 12.9596 -4.4146 -6.0242 S 0 0 0 0 0 0 12.3012 -3.5797 -7.0352 O 0 0 0 0 0 0 14.3850 -4.7553 -6.1094 O 0 0 0 0 0 0 12.1163 -5.8842 -5.9720 N 0 0 0 0 0 0 13.1418 -3.7095 4.0846 H 0 0 0 0 0 0 14.6692 -3.7722 3.2059 H 0 0 0 0 0 0 14.4451 -2.6020 4.5019 H 0 0 0 0 0 0 14.2329 -1.4635 2.3000 H 0 0 0 0 0 0 12.7197 -1.4019 3.1708 H 0 0 0 0 0 0 11.8749 -3.3577 1.8448 H 0 0 0 0 0 0 13.3871 -3.4209 0.9718 H 0 0 0 0 0 0 12.9716 -1.1018 0.0810 H 0 0 0 0 0 0 11.4629 -1.0274 0.9498 H 0 0 0 0 0 0 14.1971 -2.2546 -1.7475 H 0 0 0 0 0 0 14.6761 -3.1581 -4.0504 H 0 0 0 0 0 0 10.5373 -4.2598 -4.5006 H 0 0 0 0 0 0 7.6732 -4.1104 -0.4873 H 0 0 0 0 0 0 7.3362 -2.5244 -1.1554 H 0 0 0 0 0 0 7.3663 -2.1801 2.1137 H 0 0 0 0 0 0 5.8024 -1.4932 3.6216 H 0 0 0 0 0 0 5.0011 -3.0077 3.2792 H 0 0 0 0 0 0 2.6849 -2.7077 2.9294 H 0 0 0 0 0 0 0.7605 -1.4301 1.9690 H 0 0 0 0 0 0 5.4390 0.2632 1.3699 H 0 0 0 0 0 0 1.8221 1.9804 -1.1029 H 0 0 0 0 0 0 1.6665 2.9385 0.3889 H 0 0 0 0 0 0 12.0701 -6.2504 -6.9194 H 0 0 0 0 0 0 12.6275 -6.5190 -5.3642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03867367 > -55.0656 > 0.000111876 > 1 $$$$ ZINC03867367 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 13.1770 -5.1512 3.1925 C 0 0 0 0 0 0 13.4256 -3.8531 2.4157 C 0 0 0 0 0 0 12.1813 -3.3751 1.6563 C 0 0 0 0 0 0 12.4377 -2.0743 0.8803 C 0 0 0 0 0 0 11.2402 -1.6228 0.1563 N 0 0 0 0 0 0 10.9450 -2.1753 -1.0918 C 0 0 0 0 0 0 11.5892 -3.1425 -1.8635 C 0 0 0 0 0 0 10.9858 -3.4704 -3.0991 C 0 0 0 0 0 0 9.7949 -2.8400 -3.5133 C 0 0 0 0 0 0 9.1386 -1.8725 -2.7253 C 0 0 0 0 0 0 9.7471 -1.5537 -1.5149 C 0 0 0 0 0 0 10.2952 -0.7067 0.5063 C 0 0 0 0 0 0 10.2731 0.1936 2.0324 S 0 0 0 0 0 0 8.9803 1.4703 1.9555 C 0 0 0 0 0 0 7.6385 0.8727 1.5589 C 0 0 0 0 0 0 7.3406 0.8447 0.3642 O 0 0 0 0 0 0 6.9137 0.2984 2.5273 N 0 0 0 0 0 0 5.7801 -0.6154 2.3699 C 0 0 0 0 0 0 5.8585 -1.5550 1.1720 C 0 0 0 0 0 0 6.9122 -2.5041 1.0757 C 0 0 0 0 0 0 7.0039 -3.3738 -0.0366 C 0 0 0 0 0 0 6.0173 -3.2700 -1.0310 C 0 0 0 0 0 0 4.9877 -2.3572 -0.9327 C 0 0 0 0 0 0 4.8789 -1.4772 0.1538 C 0 0 0 0 0 0 4.1673 -2.4789 -2.0043 O 0 0 0 0 0 0 4.6628 -3.5599 -2.7463 C 0 0 0 0 0 0 5.8804 -3.9849 -2.1781 O 0 0 0 0 0 0 9.0816 -3.3052 -5.0811 S 0 0 0 0 0 0 9.3503 -2.2365 -6.0474 O 0 0 0 0 0 0 9.4492 -4.7013 -5.3394 O 0 0 0 0 0 0 7.4168 -3.2816 -4.7610 N 0 0 0 0 0 0 12.3866 -5.0259 3.9333 H 0 0 0 0 0 0 12.8880 -5.9656 2.5274 H 0 0 0 0 0 0 14.0770 -5.4642 3.7234 H 0 0 0 0 0 0 14.2505 -4.0060 1.7183 H 0 0 0 0 0 0 13.7526 -3.0783 3.1111 H 0 0 0 0 0 0 11.3666 -3.2209 2.3658 H 0 0 0 0 0 0 11.8525 -4.1616 0.9763 H 0 0 0 0 0 0 13.2607 -2.1862 0.1730 H 0 0 0 0 0 0 12.7368 -1.2806 1.5673 H 0 0 0 0 0 0 12.5022 -3.6243 -1.5391 H 0 0 0 0 0 0 11.4275 -4.2136 -3.7547 H 0 0 0 0 0 0 8.2195 -1.4226 -3.0793 H 0 0 0 0 0 0 9.2695 2.2281 1.2261 H 0 0 0 0 0 0 8.9036 1.9727 2.9203 H 0 0 0 0 0 0 7.2532 0.4065 3.4725 H 0 0 0 0 0 0 4.8681 -0.0191 2.3094 H 0 0 0 0 0 0 5.6881 -1.2179 3.2746 H 0 0 0 0 0 0 7.6477 -2.5698 1.8650 H 0 0 0 0 0 0 7.7917 -4.1087 -0.1108 H 0 0 0 0 0 0 4.0652 -0.7679 0.2017 H 0 0 0 0 0 0 4.8033 -3.2521 -3.7825 H 0 0 0 0 0 0 3.9395 -4.3769 -2.7126 H 0 0 0 0 0 0 6.9331 -3.3225 -5.6576 H 0 0 0 0 0 0 7.1769 -4.0984 -4.1989 H 0 0 0 0 0 0 9.3884 -0.6621 -0.5054 N 0 3 0 0 0 0 8.5417 -0.0853 -0.4464 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 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 56 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03867367 > -55.6801 > 9.86967e-05 > 1 $$$$ ZINC03867408 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.1774 -2.5969 -4.9502 C 0 0 0 0 0 0 -1.9999 -1.7744 -5.4861 C 0 0 0 0 0 0 -2.4191 -0.3643 -5.9235 C 0 0 0 0 0 0 -1.2368 0.4589 -6.4569 C 0 0 0 0 0 0 -1.6511 1.7917 -6.8675 N 0 0 0 0 0 0 -2.0661 2.1695 -8.1387 C 0 0 0 0 0 0 -2.2269 1.4765 -9.3554 C 0 0 0 0 0 0 -2.6789 2.1846 -10.4898 C 0 0 0 0 0 0 -2.9534 3.5651 -10.3882 C 0 0 0 0 0 0 -2.8034 4.2513 -9.1671 C 0 0 0 0 0 0 -2.3535 3.5616 -8.0257 C 0 0 0 0 0 0 -2.1333 4.0134 -6.7416 N 0 0 0 0 0 0 -1.7197 2.9148 -6.1113 C 0 0 0 0 0 0 -1.2960 2.8882 -4.3994 S 0 0 0 0 0 0 -1.5711 4.6479 -3.9928 C 0 0 0 0 0 0 -1.3051 5.0076 -2.5320 C 0 0 0 0 0 0 -1.2945 6.1836 -2.1789 O 0 0 0 0 0 0 -1.0960 4.0018 -1.6771 N 0 0 0 0 0 0 -0.8213 4.1628 -0.2596 C 0 0 0 0 0 0 -0.4530 2.8427 0.3957 C 0 0 0 0 0 0 -1.0258 2.4822 1.6321 C 0 0 0 0 0 0 -0.6907 1.2579 2.2435 C 0 0 0 0 0 0 0.2291 0.3746 1.6253 C 0 0 0 0 0 0 0.8017 0.7458 0.3929 C 0 0 0 0 0 0 0.4681 1.9689 -0.2195 C 0 0 0 0 0 0 0.6126 -0.8400 2.1499 O 0 0 0 0 0 0 0.0615 -1.2344 3.3977 C 0 0 0 0 0 0 -3.5518 4.4707 -11.8072 S 0 0 0 0 0 0 -2.5342 5.4404 -12.2282 O 0 0 0 0 0 0 -4.1536 3.5201 -12.7502 O 0 0 0 0 0 0 -4.8310 5.3578 -11.1365 N 0 0 0 0 0 0 -3.6307 -2.1188 -4.0812 H 0 0 0 0 0 0 -3.9523 -2.7198 -5.7075 H 0 0 0 0 0 0 -2.8506 -3.5920 -4.6467 H 0 0 0 0 0 0 -1.5469 -2.3012 -6.3271 H 0 0 0 0 0 0 -1.2308 -1.7056 -4.7154 H 0 0 0 0 0 0 -2.8735 0.1551 -5.0782 H 0 0 0 0 0 0 -3.1906 -0.4360 -6.6918 H 0 0 0 0 0 0 -0.7825 -0.0420 -7.3125 H 0 0 0 0 0 0 -0.4519 0.5416 -5.7041 H 0 0 0 0 0 0 -2.0094 0.4208 -9.4178 H 0 0 0 0 0 0 -2.8168 1.6865 -11.4414 H 0 0 0 0 0 0 -3.0259 5.3066 -9.1185 H 0 0 0 0 0 0 -2.6019 4.9160 -4.2260 H 0 0 0 0 0 0 -0.9292 5.2658 -4.6217 H 0 0 0 0 0 0 -1.1262 3.0637 -2.0502 H 0 0 0 0 0 0 0.0026 4.8654 -0.1205 H 0 0 0 0 0 0 -1.6960 4.5989 0.2258 H 0 0 0 0 0 0 -1.7291 3.1424 2.1187 H 0 0 0 0 0 0 -1.1541 1.0198 3.1884 H 0 0 0 0 0 0 1.5082 0.0826 -0.0845 H 0 0 0 0 0 0 0.9292 2.2339 -1.1601 H 0 0 0 0 0 0 -1.0237 -1.3305 3.3416 H 0 0 0 0 0 0 0.4641 -2.2080 3.6769 H 0 0 0 0 0 0 0.3226 -0.5306 4.1891 H 0 0 0 0 0 0 -5.5941 4.7137 -10.9456 H 0 0 0 0 0 0 -5.1129 6.0596 -11.8162 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 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03867408 > -62.976 > 9.45904e-05 > 1 $$$$ ZINC03867408 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0723 -1.9778 -9.0615 C 0 0 0 0 0 0 0.3757 -0.5181 -8.9243 C 0 0 0 0 0 0 -0.1590 0.1435 -7.6476 C 0 0 0 0 0 0 0.2936 1.6057 -7.5172 C 0 0 0 0 0 0 -0.2221 2.2333 -6.2917 N 0 0 0 0 0 0 -1.5204 2.7493 -6.2803 C 0 0 0 0 0 0 -2.5190 2.8029 -7.2536 C 0 0 0 0 0 0 -3.7557 3.3654 -6.8602 C 0 0 0 0 0 0 -3.9460 3.8491 -5.5501 C 0 0 0 0 0 0 -2.9260 3.8230 -4.5797 C 0 0 0 0 0 0 -1.7198 3.2565 -4.9758 C 0 0 0 0 0 0 0.3653 2.3960 -5.0729 C 0 0 0 0 0 0 1.9770 1.7997 -4.6351 S 0 0 0 0 0 0 2.4613 2.4551 -3.0068 C 0 0 0 0 0 0 1.3560 2.2870 -1.9735 C 0 0 0 0 0 0 0.5492 3.2056 -1.8312 O 0 0 0 0 0 0 1.2537 1.0991 -1.3630 N 0 0 0 0 0 0 0.1306 0.5846 -0.5729 C 0 0 0 0 0 0 -1.2519 1.0774 -0.9882 C 0 0 0 0 0 0 -1.9104 2.0665 -0.2304 C 0 0 0 0 0 0 -3.1788 2.5367 -0.6200 C 0 0 0 0 0 0 -3.8148 2.0163 -1.7738 C 0 0 0 0 0 0 -3.1495 1.0270 -2.5271 C 0 0 0 0 0 0 -1.8767 0.5602 -2.1417 C 0 0 0 0 0 0 -5.0481 2.4351 -2.2250 O 0 0 0 0 0 0 -5.8462 3.2026 -1.3278 C 0 0 0 0 0 0 -5.5484 4.4801 -5.0925 S 0 0 0 0 0 0 -5.3954 5.2352 -3.8432 O 0 0 0 0 0 0 -6.1892 5.0519 -6.2814 O 0 0 0 0 0 0 -6.3730 3.0511 -4.7102 N 0 0 0 0 0 0 0.2796 -2.5818 -8.2244 H 0 0 0 0 0 0 -1.1589 -2.0599 -9.1016 H 0 0 0 0 0 0 0.3248 -2.4214 -9.9754 H 0 0 0 0 0 0 0.0437 0.0418 -9.7997 H 0 0 0 0 0 0 1.4662 -0.4775 -8.9307 H 0 0 0 0 0 0 0.1849 -0.4226 -6.7803 H 0 0 0 0 0 0 -1.2479 0.0838 -7.6422 H 0 0 0 0 0 0 -0.0175 2.1986 -8.3785 H 0 0 0 0 0 0 1.3835 1.6601 -7.4910 H 0 0 0 0 0 0 -2.3712 2.4158 -8.2530 H 0 0 0 0 0 0 -4.5900 3.4254 -7.5511 H 0 0 0 0 0 0 -3.1188 4.2017 -3.5835 H 0 0 0 0 0 0 2.6957 3.5155 -3.1096 H 0 0 0 0 0 0 3.3746 1.9627 -2.6717 H 0 0 0 0 0 0 1.9896 0.4324 -1.5492 H 0 0 0 0 0 0 0.1403 -0.5052 -0.6219 H 0 0 0 0 0 0 0.3044 0.8383 0.4741 H 0 0 0 0 0 0 -1.4386 2.4795 0.6504 H 0 0 0 0 0 0 -3.6405 3.3000 -0.0112 H 0 0 0 0 0 0 -3.6273 0.6110 -3.4024 H 0 0 0 0 0 0 -1.3864 -0.2054 -2.7261 H 0 0 0 0 0 0 -5.4192 4.1927 -1.1621 H 0 0 0 0 0 0 -6.8398 3.3447 -1.7526 H 0 0 0 0 0 0 -5.9707 2.6990 -0.3677 H 0 0 0 0 0 0 -7.3698 3.2559 -4.6605 H 0 0 0 0 0 0 -6.0379 2.7079 -3.8061 H 0 0 0 0 0 0 -0.5338 3.0360 -4.2804 N 0 3 0 0 0 0 -0.3344 3.2483 -3.2962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 57 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03867408 > -69.3114 > 0.000112183 > 1 $$$$ ZINC03867594 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 9.7395 1.5004 -0.1876 C 0 0 0 0 0 0 8.5466 2.2600 -0.2614 O 0 0 0 0 0 0 8.6246 3.5956 -0.4056 C 0 0 0 0 0 0 9.6919 4.2085 -0.4749 O 0 0 0 0 0 0 7.2890 4.2564 -0.4710 C 0 0 0 0 0 0 7.2161 5.6584 -0.6284 C 0 0 0 0 0 0 5.9688 6.3098 -0.6977 C 0 0 0 0 0 0 4.7678 5.5767 -0.6114 C 0 0 0 0 0 0 4.8388 4.1754 -0.4493 C 0 0 0 0 0 0 6.0838 3.5208 -0.3808 C 0 0 0 0 0 0 3.4873 6.3048 -0.7020 C 0 0 0 0 0 0 2.3327 5.9525 -1.3098 C 0 0 0 0 0 0 2.1728 4.7586 -2.1300 C 0 0 0 0 0 0 2.9511 4.4622 -3.0367 O 0 0 0 0 0 0 1.0675 4.0131 -1.8652 N 0 0 0 0 0 0 0.0196 4.3427 -0.8788 C 0 0 0 0 0 0 0.4296 3.9704 0.5592 C 0 0 0 0 0 0 -0.6737 4.2764 1.5800 C 0 0 0 0 0 0 -0.2184 3.9247 2.8676 O 0 0 0 0 0 0 0.8940 2.8154 -2.5791 C 0 0 0 0 0 0 0.0158 2.7284 -3.6228 C 0 0 0 0 0 0 -0.1721 1.5286 -4.3161 N 0 0 0 0 0 0 0.5439 0.3682 -3.9297 C 0 0 0 0 0 0 0.4359 -0.7186 -4.4936 O 0 0 0 0 0 0 1.4213 0.4845 -2.8673 N 0 0 0 0 0 0 1.9293 -0.3419 -2.5981 H 0 0 0 0 0 0 1.6606 1.6395 -2.1408 C 0 0 0 0 0 0 2.4479 1.5949 -1.1965 O 0 0 0 0 0 0 -1.1463 1.3271 -5.3719 C 0 0 0 0 0 0 -2.3821 0.5347 -4.9659 C 0 0 0 0 0 0 -2.8292 -0.5388 -5.7643 C 0 0 0 0 0 0 -3.9749 -1.2689 -5.3925 C 0 0 0 0 0 0 -4.6804 -0.9268 -4.2227 C 0 0 0 0 0 0 -4.2395 0.1459 -3.4241 C 0 0 0 0 0 0 -3.0935 0.8756 -3.7952 C 0 0 0 0 0 0 -0.7142 3.8481 -4.0155 N 0 0 0 0 0 0 9.5005 0.4434 -0.0728 H 0 0 0 0 0 0 10.3326 1.6200 -1.0952 H 0 0 0 0 0 0 10.3440 1.8087 0.6665 H 0 0 0 0 0 0 8.1228 6.2426 -0.7018 H 0 0 0 0 0 0 5.9398 7.3818 -0.8271 H 0 0 0 0 0 0 3.9393 3.5845 -0.3645 H 0 0 0 0 0 0 6.0947 2.4473 -0.2590 H 0 0 0 0 0 0 3.4781 7.2422 -0.1658 H 0 0 0 0 0 0 1.4980 6.6268 -1.2075 H 0 0 0 0 0 0 -0.2661 5.3924 -0.9413 H 0 0 0 0 0 0 -0.8917 3.7957 -1.1276 H 0 0 0 0 0 0 0.6779 2.9089 0.6071 H 0 0 0 0 0 0 1.3374 4.5034 0.8446 H 0 0 0 0 0 0 -0.9308 5.3365 1.5654 H 0 0 0 0 0 0 -1.5794 3.7132 1.3496 H 0 0 0 0 0 0 -0.9020 4.0922 3.5000 H 0 0 0 0 0 0 -1.4405 2.2985 -5.7608 H 0 0 0 0 0 0 -0.6105 0.8356 -6.1872 H 0 0 0 0 0 0 -2.2888 -0.8135 -6.6587 H 0 0 0 0 0 0 -4.3096 -2.0946 -6.0035 H 0 0 0 0 0 0 -5.5577 -1.4891 -3.9373 H 0 0 0 0 0 0 -4.7798 0.4077 -2.5260 H 0 0 0 0 0 0 -2.7607 1.6983 -3.1790 H 0 0 0 0 0 0 -1.2022 3.8476 -4.8986 H 0 0 0 0 0 0 -0.3880 4.7596 -3.7271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03867594 > 12.8122 > 5.89382e-05 > 1 $$$$ ZINC03867781 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.0103 8.5943 -5.8081 C 0 0 0 0 0 0 -3.8249 7.6942 -6.1753 C 0 0 0 0 0 0 -3.0877 7.1605 -4.9396 C 0 0 0 0 0 0 -1.9000 6.2595 -5.3105 C 0 0 0 0 0 0 -1.2151 5.7594 -4.1284 N 0 0 0 0 0 0 -1.4945 4.5770 -3.4540 C 0 0 0 0 0 0 -2.4387 3.5487 -3.6447 C 0 0 0 0 0 0 -2.4500 2.4584 -2.7484 C 0 0 0 0 0 0 -1.5247 2.4184 -1.6836 C 0 0 0 0 0 0 -0.5815 3.4477 -1.4966 C 0 0 0 0 0 0 -0.5563 4.5427 -2.3805 C 0 0 0 0 0 0 0.2592 5.6539 -2.3948 N 0 0 0 0 0 0 -0.1859 6.3290 -3.4545 C 0 0 0 0 0 0 0.4919 7.8800 -3.9473 S 0 0 0 0 0 0 2.1525 7.7005 -3.2262 C 0 0 0 0 0 0 3.0960 8.8310 -3.6134 C 0 0 0 0 0 0 4.1954 8.5460 -4.0830 O 0 0 0 0 0 0 2.6234 10.0713 -3.3923 N 0 0 0 0 0 0 3.2231 11.2469 -3.6307 C 0 0 0 0 0 0 4.3468 11.4134 -4.0977 O 0 0 0 0 0 0 2.4402 12.2765 -3.2944 N 0 0 0 0 0 0 2.8291 13.6695 -3.4451 C 0 0 0 0 0 0 1.7435 14.5946 -2.9950 C 0 0 0 0 0 0 1.6410 15.9567 -2.9439 C 0 0 0 0 0 0 0.3526 16.2458 -2.4145 C 0 0 0 0 0 0 -0.2392 15.0375 -2.1803 C 0 0 0 0 0 0 0.5943 14.0194 -2.5287 O 0 0 0 0 0 0 -1.5217 1.0368 -0.5518 S 0 0 0 0 0 0 -2.7894 0.3035 -0.6529 O 0 0 0 0 0 0 -0.9932 1.5004 0.7370 O 0 0 0 0 0 0 -0.3190 0.0574 -1.2287 N 0 0 0 0 0 0 -4.6852 9.4639 -5.2360 H 0 0 0 0 0 0 -5.5146 8.9581 -6.7039 H 0 0 0 0 0 0 -5.7465 8.0559 -5.2103 H 0 0 0 0 0 0 -3.1310 8.2540 -6.8040 H 0 0 0 0 0 0 -4.1824 6.8593 -6.7797 H 0 0 0 0 0 0 -3.7863 6.6038 -4.3128 H 0 0 0 0 0 0 -2.7370 8.0006 -4.3382 H 0 0 0 0 0 0 -1.1891 6.7950 -5.9410 H 0 0 0 0 0 0 -2.2421 5.4073 -5.8991 H 0 0 0 0 0 0 -3.1438 3.5938 -4.4612 H 0 0 0 0 0 0 -3.1590 1.6476 -2.8611 H 0 0 0 0 0 0 0.1072 3.4002 -0.6668 H 0 0 0 0 0 0 2.0817 7.6539 -2.1392 H 0 0 0 0 0 0 2.5811 6.7536 -3.5577 H 0 0 0 0 0 0 1.6961 10.1008 -3.0110 H 0 0 0 0 0 0 1.5193 12.1361 -2.9114 H 0 0 0 0 0 0 3.7366 13.8568 -2.8684 H 0 0 0 0 0 0 3.0726 13.8673 -4.4904 H 0 0 0 0 0 0 2.4025 16.6593 -3.2506 H 0 0 0 0 0 0 -0.0860 17.2156 -2.2281 H 0 0 0 0 0 0 -1.2004 14.7365 -1.7884 H 0 0 0 0 0 0 -0.3788 -0.8594 -0.7933 H 0 0 0 0 0 0 0.5838 0.4876 -1.0473 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 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03867781 > -88.2059 > 8.61751e-05 > 1 $$$$ ZINC03867781 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.1174 5.6926 -7.1879 C 0 0 0 0 0 0 -4.6068 5.9408 -7.2681 C 0 0 0 0 0 0 -3.9387 5.9495 -5.8869 C 0 0 0 0 0 0 -2.4254 6.1982 -5.9751 C 0 0 0 0 0 0 -1.7911 6.2052 -4.6484 N 0 0 0 0 0 0 -1.4365 4.9915 -4.0515 C 0 0 0 0 0 0 -1.5695 3.6655 -4.4657 C 0 0 0 0 0 0 -1.0853 2.6737 -3.5806 C 0 0 0 0 0 0 -0.4973 3.0258 -2.3487 C 0 0 0 0 0 0 -0.3650 4.3659 -1.9320 C 0 0 0 0 0 0 -0.8505 5.3306 -2.8095 C 0 0 0 0 0 0 -1.4609 7.2481 -3.8349 C 0 0 0 0 0 0 -1.7231 8.9639 -4.1902 S 0 0 0 0 0 0 -1.7601 9.8843 -2.6197 C 0 0 0 0 0 0 -0.4308 9.8337 -1.8745 C 0 0 0 0 0 0 -0.1665 8.7912 -1.2693 O 0 0 0 0 0 0 0.3619 10.9134 -1.9784 N 0 0 0 0 0 0 1.6158 11.0539 -1.5185 C 0 0 0 0 0 0 2.2773 10.1774 -0.9672 O 0 0 0 0 0 0 2.1022 12.2750 -1.7515 N 0 0 0 0 0 0 3.4406 12.7002 -1.3714 C 0 0 0 0 0 0 3.7041 14.1094 -1.7957 C 0 0 0 0 0 0 4.7806 14.9398 -1.6559 C 0 0 0 0 0 0 4.4242 16.1706 -2.2737 C 0 0 0 0 0 0 3.1543 16.0026 -2.7469 C 0 0 0 0 0 0 2.6989 14.7508 -2.4649 O 0 0 0 0 0 0 0.0808 1.7238 -1.2727 S 0 0 0 0 0 0 -0.7868 0.5531 -1.4369 O 0 0 0 0 0 0 0.3511 2.3260 0.0377 O 0 0 0 0 0 0 1.5846 1.3391 -1.9511 N 0 0 0 0 0 0 -6.6171 6.4657 -6.6029 H 0 0 0 0 0 0 -6.5647 5.6942 -8.1827 H 0 0 0 0 0 0 -6.3402 4.7286 -6.7293 H 0 0 0 0 0 0 -4.4283 6.8931 -7.7700 H 0 0 0 0 0 0 -4.1516 5.1737 -7.8962 H 0 0 0 0 0 0 -4.1366 5.0001 -5.3879 H 0 0 0 0 0 0 -4.4011 6.7226 -5.2709 H 0 0 0 0 0 0 -2.2309 7.1622 -6.4487 H 0 0 0 0 0 0 -1.9347 5.4505 -6.6001 H 0 0 0 0 0 0 -2.0260 3.3991 -5.4100 H 0 0 0 0 0 0 -1.1602 1.6193 -3.8254 H 0 0 0 0 0 0 0.0793 4.5913 -0.9701 H 0 0 0 0 0 0 -2.0419 10.9178 -2.8239 H 0 0 0 0 0 0 -2.5430 9.4693 -1.9837 H 0 0 0 0 0 0 -0.0240 11.7027 -2.4665 H 0 0 0 0 0 0 1.5575 12.9933 -2.2031 H 0 0 0 0 0 0 3.5569 12.6131 -0.2897 H 0 0 0 0 0 0 4.1789 12.0359 -1.8238 H 0 0 0 0 0 0 5.7124 14.6930 -1.1673 H 0 0 0 0 0 0 5.0217 17.0672 -2.3605 H 0 0 0 0 0 0 2.4640 16.6410 -3.2801 H 0 0 0 0 0 0 1.8225 0.3857 -1.6784 H 0 0 0 0 0 0 2.2893 1.9825 -1.5959 H 0 0 0 0 0 0 -0.8905 6.7202 -2.7226 N 0 3 0 0 0 0 -0.5330 7.3256 -1.9728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 54 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03867781 > -86.7552 > 4.94246e-05 > 1 $$$$ ZINC03870745 3D Structure written by MMmdl. 76 80 0 0 1 0 999 V2000 -3.5074 2.5627 1.1268 C 0 0 0 0 0 0 -2.4514 1.4864 1.2721 C 0 0 0 0 0 0 -1.1470 1.7728 1.4172 C 0 0 0 0 0 0 -0.0553 0.7305 1.6029 C 0 0 2 0 0 0 0.7076 0.9368 0.8499 H 0 0 0 0 0 0 -0.5453 -0.6351 1.3503 N 0 0 0 0 0 0 0.1601 -1.7388 1.0836 C 0 0 0 0 0 0 1.3849 -1.8506 1.1511 O 0 0 0 0 0 0 -0.7169 -2.6911 0.7381 N 0 0 0 0 0 0 -1.9691 -2.2093 0.7316 C 0 0 0 0 0 0 -2.9939 -2.8245 0.4516 O 0 0 0 0 0 0 -1.8890 -0.9293 1.0992 N 0 0 0 0 0 0 -2.9602 0.0572 1.2284 C 0 0 0 0 0 0 -0.3558 -4.0645 0.3603 C 0 0 0 0 0 0 -0.8874 -5.1449 1.3367 C 0 0 0 0 0 0 -0.6846 -6.5772 0.8367 C 0 0 0 0 0 0 -1.5770 -7.5816 1.2733 C 0 0 0 0 0 0 -1.4226 -8.9143 0.8462 C 0 0 0 0 0 0 -0.3709 -9.2574 -0.0231 C 0 0 0 0 0 0 0.5263 -8.2666 -0.4626 C 0 0 0 0 0 0 0.3731 -6.9332 -0.0349 C 0 0 0 0 0 0 -0.4009 -4.9669 2.7792 C 0 0 0 0 0 0 0.7488 -5.6438 3.2494 C 0 0 0 0 0 0 1.1064 -5.5845 4.6112 C 0 0 0 0 0 0 0.3369 -4.8199 5.5088 C 0 0 0 0 0 0 -0.7869 -4.1119 5.0420 C 0 0 0 0 0 0 -1.1566 -4.1901 3.6854 C 0 0 0 0 0 0 0.6200 0.8162 2.9838 C 0 0 0 0 0 0 0.5086 -0.0988 3.8076 O 0 0 0 0 0 0 1.3861 1.8919 3.2123 N 0 0 0 0 0 0 2.0700 2.1867 4.4700 C 0 0 0 0 0 0 3.5863 1.8228 4.5201 C 0 0 0 0 0 0 4.2201 1.1408 3.2827 C 0 0 0 0 0 0 3.8789 -0.3562 3.1364 C 0 0 0 0 0 0 3.9787 -1.1659 4.4450 C 0 0 0 0 0 0 3.4225 -0.4257 5.6816 C 0 0 0 0 0 0 3.9422 1.0169 5.7821 C 0 0 0 0 0 0 3.2139 -2.4538 4.2554 C 0 0 0 0 0 0 3.8754 -3.6152 4.1463 N 0 0 0 0 0 0 -4.2504 2.4743 1.9202 H 0 0 0 0 0 0 -3.0758 3.5628 1.1785 H 0 0 0 0 0 0 -4.0195 2.4659 0.1688 H 0 0 0 0 0 0 -0.8304 2.8055 1.4395 H 0 0 0 0 0 0 -3.6388 -0.0512 0.3798 H 0 0 0 0 0 0 -3.5414 -0.1508 2.1278 H 0 0 0 0 0 0 -0.7572 -4.2520 -0.6373 H 0 0 0 0 0 0 0.7277 -4.1450 0.2712 H 0 0 0 0 0 0 -1.9729 -5.0354 1.3684 H 0 0 0 0 0 0 -2.3880 -7.3335 1.9435 H 0 0 0 0 0 0 -2.1132 -9.6739 1.1840 H 0 0 0 0 0 0 -0.2550 -10.2797 -0.3542 H 0 0 0 0 0 0 1.3316 -8.5317 -1.1327 H 0 0 0 0 0 0 1.0804 -6.2008 -0.3909 H 0 0 0 0 0 0 1.3189 -6.2722 2.5784 H 0 0 0 0 0 0 1.9427 -6.1636 4.9780 H 0 0 0 0 0 0 0.5909 -4.7952 6.5601 H 0 0 0 0 0 0 -1.3927 -3.5412 5.7332 H 0 0 0 0 0 0 -2.0554 -3.6876 3.3540 H 0 0 0 0 0 0 1.4502 2.5890 2.4848 H 0 0 0 0 0 0 1.9649 3.2594 4.6398 H 0 0 0 0 0 0 1.5266 1.7352 5.3024 H 0 0 0 0 0 0 4.1025 2.7802 4.6190 H 0 0 0 0 0 0 3.9629 1.6789 2.3695 H 0 0 0 0 0 0 5.3044 1.2304 3.3688 H 0 0 0 0 0 0 4.5323 -0.8051 2.3878 H 0 0 0 0 0 0 2.8890 -0.4647 2.7158 H 0 0 0 0 0 0 5.0321 -1.3817 4.6319 H 0 0 0 0 0 0 3.6916 -0.9783 6.5822 H 0 0 0 0 0 0 2.3349 -0.4054 5.6696 H 0 0 0 0 0 0 5.0249 1.0065 5.9183 H 0 0 0 0 0 0 3.5349 1.5032 6.6703 H 0 0 0 0 0 0 1.2840 -3.2604 4.1079 H 0 0 0 0 0 0 4.8868 -3.6317 4.1943 H 0 0 0 0 0 0 3.3983 -4.4849 3.9529 H 0 0 0 0 0 0 1.8743 -2.4355 4.1714 N 0 3 0 0 0 0 1.3816 -1.5283 4.1288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 37 71 1 0 0 0 38 39 1 0 0 0 38 75 2 0 0 0 39 73 1 0 0 0 39 74 1 0 0 0 72 75 1 0 0 0 75 76 1 0 0 0 M CHG 1 75 1 M END > ZINC03870745 > 4_S_6_28_3_5 > 1.21593 > 9.16923e-05 > 1 > 4_S_6_28_3_5 $$$$ ZINC03870904 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.5975 -0.8182 4.3417 C 0 0 0 0 0 0 -8.2222 0.1487 3.5356 C 0 0 0 0 0 0 -7.7136 0.4323 2.2537 C 0 0 0 0 0 0 -6.5811 -0.2418 1.7382 C 0 0 0 0 0 0 -5.9590 -1.2006 2.5796 C 0 0 0 0 0 0 -6.4614 -1.4919 3.8622 C 0 0 0 0 0 0 -6.0619 0.0985 0.3734 C 0 0 2 0 0 0 -6.6872 0.8320 -0.1383 H 0 0 0 0 0 0 -6.0091 -1.2098 -0.4530 C 0 0 0 0 0 0 -4.9045 -1.7551 -0.5711 O 0 0 0 0 0 0 -7.1288 -1.7194 -1.0282 N 0 0 0 0 0 0 -8.4751 -1.1284 -0.9692 C 0 0 0 0 0 0 -8.9326 -0.7011 -2.3756 C 0 0 0 0 0 0 -8.8780 -1.8790 -3.3730 C 0 0 0 0 0 0 -7.4839 -2.5450 -3.3249 C 0 0 0 0 0 0 -7.0832 -2.9146 -1.8855 C 0 0 0 0 0 0 -9.2625 -1.4191 -4.7947 C 0 0 0 0 0 0 -8.3650 -1.1490 -5.5938 O 0 0 0 0 0 0 -10.7123 -1.2925 -5.1393 C 0 0 0 0 0 0 -11.7491 -1.5638 -4.2113 C 0 0 0 0 0 0 -13.1005 -1.4285 -4.5866 C 0 0 0 0 0 0 -13.4348 -1.0212 -5.8910 C 0 0 0 0 0 0 -12.4160 -0.7481 -6.8215 C 0 0 0 0 0 0 -11.0650 -0.8829 -6.4469 C 0 0 0 0 0 0 -4.7047 0.6071 0.5305 N 0 0 0 0 0 0 -4.2999 1.8428 0.2368 C 0 0 0 0 0 0 -5.0700 2.7656 -0.0149 O 0 0 0 0 0 0 -2.8185 2.0847 0.2918 C 0 0 0 0 0 0 -1.8960 1.0734 -0.0648 C 0 0 0 0 0 0 -0.5115 1.3347 -0.0357 C 0 0 0 0 0 0 -0.0373 2.6099 0.3338 C 0 0 0 0 0 0 -0.9503 3.6340 0.6718 C 0 0 0 0 0 0 -2.3372 3.3649 0.6473 C 0 0 0 0 0 0 -0.4703 4.9654 1.0376 C 0 0 0 0 0 0 0.4940 5.5531 0.3290 N 0 0 0 0 0 0 -7.9869 -1.0400 5.3254 H 0 0 0 0 0 0 -9.0920 0.6752 3.9025 H 0 0 0 0 0 0 -8.2065 1.1890 1.6596 H 0 0 0 0 0 0 -5.0849 -1.7364 2.2370 H 0 0 0 0 0 0 -5.9760 -2.2351 4.4790 H 0 0 0 0 0 0 -9.1611 -1.8788 -0.5725 H 0 0 0 0 0 0 -8.5606 -0.2844 -0.2898 H 0 0 0 0 0 0 -8.2981 0.1123 -2.7330 H 0 0 0 0 0 0 -9.9427 -0.2930 -2.3222 H 0 0 0 0 0 0 -9.5930 -2.6399 -3.0639 H 0 0 0 0 0 0 -6.7277 -1.8767 -3.7414 H 0 0 0 0 0 0 -7.4771 -3.4379 -3.9520 H 0 0 0 0 0 0 -6.1036 -3.3959 -1.8959 H 0 0 0 0 0 0 -7.7695 -3.6624 -1.4857 H 0 0 0 0 0 0 -11.5388 -1.8763 -3.2004 H 0 0 0 0 0 0 -13.8846 -1.6385 -3.8731 H 0 0 0 0 0 0 -14.4716 -0.9190 -6.1786 H 0 0 0 0 0 0 -12.6698 -0.4360 -7.8246 H 0 0 0 0 0 0 -10.2953 -0.6697 -7.1765 H 0 0 0 0 0 0 -4.0223 -0.1164 0.6950 H 0 0 0 0 0 0 -2.2408 0.0952 -0.3738 H 0 0 0 0 0 0 0.1863 0.5521 -0.3038 H 0 0 0 0 0 0 1.0292 2.7890 0.3589 H 0 0 0 0 0 0 -3.0521 4.1438 0.8807 H 0 0 0 0 0 0 -0.7184 6.5367 2.3626 H 0 0 0 0 0 0 0.8221 5.0888 -0.5081 H 0 0 0 0 0 0 0.8712 6.4626 0.5475 H 0 0 0 0 0 0 -0.9923 5.6072 2.0829 N 0 3 0 0 0 0 -1.6920 5.1296 2.6369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 63 2 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 60 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03870904 > 7_R_25_9_4_8 > 18.1268 > 6.47708e-05 > 1 > 7_R_25_9_4_8 $$$$ ZINC03874141 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 4.1537 5.4887 2.6723 C 0 0 0 0 0 0 3.7025 4.4121 3.5547 N 0 0 0 0 0 0 3.8522 4.7112 4.9788 C 0 0 0 0 0 0 3.2056 3.2346 3.0948 C 0 0 0 0 0 0 3.2384 2.9184 1.7164 C 0 0 0 0 0 0 2.7215 1.7004 1.2370 C 0 0 0 0 0 0 2.1587 0.7591 2.1250 C 0 0 0 0 0 0 2.1284 1.0615 3.5056 C 0 0 0 0 0 0 2.6420 2.2841 3.9790 C 0 0 0 0 0 0 1.6203 -0.5640 1.5736 C 0 0 2 0 0 0 1.2916 -0.3911 0.5476 H 0 0 0 0 0 0 0.4695 -1.1374 2.3650 C 0 0 0 0 0 0 0.6252 -2.0071 3.3600 N 0 0 0 0 0 0 -0.6617 -2.2965 3.7521 N 0 0 0 0 0 0 -1.5297 -1.6521 3.0302 N 0 0 0 0 0 0 -0.8360 -0.8967 2.1458 N 0 0 0 0 0 0 -1.5561 -0.0919 1.1676 C 0 0 0 0 0 0 -1.0285 1.3284 1.0812 C 0 0 0 0 0 0 -0.9959 2.1418 2.2332 C 0 0 0 0 0 0 -0.4892 3.4531 2.1632 C 0 0 0 0 0 0 -0.0182 3.9753 0.9338 C 0 0 0 0 0 0 -0.0804 3.1649 -0.2169 C 0 0 0 0 0 0 -0.5826 1.8512 -0.1505 C 0 0 0 0 0 0 0.5125 5.2360 0.7794 O 0 0 0 0 0 0 0.5176 6.1014 1.9068 C 0 0 0 0 0 0 4.0558 -1.3154 1.7132 C 0 0 0 0 0 0 4.9389 -2.5538 1.9379 C 0 0 0 0 0 0 4.7301 -3.6310 0.8559 C 0 0 0 0 0 0 3.2271 -3.9545 0.7488 C 0 0 0 0 0 0 2.3848 -2.6901 0.5274 C 0 0 0 0 0 0 5.5085 -4.8969 1.2284 C 0 0 0 0 0 0 5.2423 -5.4908 2.2626 O 0 0 0 0 0 0 6.4624 -5.3257 0.4141 N 0 0 0 0 0 0 3.4364 5.6679 1.8705 H 0 0 0 0 0 0 4.2741 6.4356 3.2002 H 0 0 0 0 0 0 5.1143 5.2352 2.2222 H 0 0 0 0 0 0 4.3535 3.8925 5.4968 H 0 0 0 0 0 0 4.4483 5.6072 5.1570 H 0 0 0 0 0 0 2.8767 4.8660 5.4417 H 0 0 0 0 0 0 3.6531 3.6108 0.9991 H 0 0 0 0 0 0 2.7540 1.5144 0.1732 H 0 0 0 0 0 0 1.7080 0.3753 4.2280 H 0 0 0 0 0 0 2.5854 2.4808 5.0394 H 0 0 0 0 0 0 -2.6127 -0.0531 1.4409 H 0 0 0 0 0 0 -1.5012 -0.5897 0.1991 H 0 0 0 0 0 0 -1.3549 1.7676 3.1825 H 0 0 0 0 0 0 -0.4675 4.0395 3.0697 H 0 0 0 0 0 0 0.2588 3.5668 -1.1612 H 0 0 0 0 0 0 -0.6317 1.2632 -1.0557 H 0 0 0 0 0 0 -0.4949 6.2968 2.2624 H 0 0 0 0 0 0 1.1132 5.6934 2.7244 H 0 0 0 0 0 0 0.9585 7.0576 1.6254 H 0 0 0 0 0 0 4.3719 -0.7842 0.8136 H 0 0 0 0 0 0 4.2291 -0.6447 2.5562 H 0 0 0 0 0 0 4.7297 -2.9697 2.9266 H 0 0 0 0 0 0 5.9890 -2.2555 1.9627 H 0 0 0 0 0 0 5.0885 -3.2540 -0.1035 H 0 0 0 0 0 0 2.8837 -4.4654 1.6519 H 0 0 0 0 0 0 3.0594 -4.6582 -0.0691 H 0 0 0 0 0 0 1.3318 -2.9763 0.4916 H 0 0 0 0 0 0 2.6230 -2.2495 -0.4427 H 0 0 0 0 0 0 6.7033 -4.8529 -0.4416 H 0 0 0 0 0 0 6.9569 -6.1630 0.6903 H 0 0 0 0 0 0 2.6142 -1.6877 1.6050 N 0 3 0 0 0 0 2.3721 -2.1484 2.4802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 64 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03874141 > 10_R_64_12_7_11 > -3.15649 > 5.02188e-05 > 1 > 10_R_64_12_7_11 $$$$ ZINC03874559 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -5.8362 -0.3685 -2.1926 C 0 0 0 0 0 0 -4.5666 -0.2859 -3.0617 C 0 0 0 0 0 0 -3.9198 1.1019 -2.9023 C 0 0 0 0 0 0 -3.5357 -1.4242 -2.7963 C 0 0 2 0 0 0 -2.6757 -1.2044 -3.4334 H 0 0 0 0 0 0 -3.9599 -2.8646 -3.1850 C 0 0 2 0 0 0 -3.0694 -3.4934 -3.1849 H 0 0 0 0 0 0 -4.5718 -2.9677 -4.5474 C 0 0 0 0 0 0 -5.8760 -3.0192 -4.8275 N 0 0 0 0 0 0 -5.9565 -3.0235 -6.2003 N 0 0 0 0 0 0 -4.6961 -3.0213 -6.6489 C 0 0 0 0 0 0 -3.7806 -2.9261 -5.6476 O 0 0 0 0 0 0 -4.2324 -2.8621 -8.0736 C 0 0 0 0 0 0 -3.9908 -1.3714 -8.3691 C 0 0 0 0 0 0 -2.9291 -3.6549 -8.2994 C 0 0 0 0 0 0 -5.2923 -3.4132 -9.0490 C 0 0 0 0 0 0 -4.8279 -3.3920 -2.1918 O 0 0 0 0 0 0 -3.1129 -1.4444 -1.3982 N 0 0 0 0 0 0 -1.9298 -1.0383 -0.9317 C 0 0 0 0 0 0 -1.0862 -0.4927 -1.6398 O 0 0 0 0 0 0 -1.6453 -1.3264 0.5449 C 0 0 0 0 0 0 -0.1999 -1.4639 0.8380 N 0 0 0 0 0 0 0.4121 -0.5154 1.6023 C 0 0 0 0 0 0 -0.1866 0.4491 2.0895 O 0 0 0 0 0 0 1.8488 -0.7007 1.8088 C 0 0 0 0 0 0 2.4643 -1.7609 1.2563 C 0 0 0 0 0 0 1.7729 -2.7035 0.5075 N 0 0 0 0 0 0 0.4955 -2.5889 0.3074 C 0 0 0 0 0 0 -0.1629 -3.6615 -0.4975 C 0 0 0 0 0 0 -1.0482 -4.5768 0.1116 C 0 0 0 0 0 0 -1.6772 -5.5704 -0.6648 C 0 0 0 0 0 0 -1.4132 -5.6593 -2.0458 C 0 0 0 0 0 0 -0.5192 -4.7556 -2.6532 C 0 0 0 0 0 0 0.1057 -3.7575 -1.8798 C 0 0 0 0 0 0 2.4920 0.2553 2.5657 N 0 0 0 0 0 0 -5.6033 -0.3301 -1.1283 H 0 0 0 0 0 0 -6.5084 0.4626 -2.4082 H 0 0 0 0 0 0 -6.3995 -1.2809 -2.3827 H 0 0 0 0 0 0 -4.8822 -0.3493 -4.1041 H 0 0 0 0 0 0 -3.0270 1.1966 -3.5216 H 0 0 0 0 0 0 -4.6068 1.8954 -3.1975 H 0 0 0 0 0 0 -3.6221 1.2925 -1.8707 H 0 0 0 0 0 0 -3.2317 -0.9551 -7.7057 H 0 0 0 0 0 0 -3.6568 -1.2140 -9.3949 H 0 0 0 0 0 0 -4.9028 -0.7906 -8.2245 H 0 0 0 0 0 0 -3.0677 -4.7136 -8.0767 H 0 0 0 0 0 0 -2.5870 -3.5762 -9.3316 H 0 0 0 0 0 0 -2.1223 -3.2904 -7.6624 H 0 0 0 0 0 0 -6.2366 -2.8749 -8.9553 H 0 0 0 0 0 0 -4.9693 -3.3254 -10.0865 H 0 0 0 0 0 0 -5.5001 -4.4660 -8.8539 H 0 0 0 0 0 0 -5.7031 -3.2862 -2.5476 H 0 0 0 0 0 0 -3.7334 -1.9556 -0.7860 H 0 0 0 0 0 0 -2.1664 -2.2313 0.8543 H 0 0 0 0 0 0 -2.1243 -0.5304 1.1160 H 0 0 0 0 0 0 3.5229 -1.9399 1.3779 H 0 0 0 0 0 0 -1.2452 -4.5183 1.1726 H 0 0 0 0 0 0 -2.3591 -6.2684 -0.2003 H 0 0 0 0 0 0 -1.8933 -6.4256 -2.6377 H 0 0 0 0 0 0 -0.3106 -4.8272 -3.7110 H 0 0 0 0 0 0 0.7876 -3.0583 -2.3442 H 0 0 0 0 0 0 1.9206 1.0633 2.7878 H 0 0 0 0 0 0 3.4684 0.4501 2.4112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 35 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03874559 > 4_R_18_6_2_5 > 6_R_17_8_4_7 > -24.713 > 4.24961e-05 > 1 > 4_R_18_6_2_5 > 6_R_17_8_4_7 $$$$ ZINC03874810 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.6642 -11.3043 -0.6676 C 0 0 0 0 0 0 -5.7398 -10.2741 0.3666 N 0 0 0 0 0 0 -6.6720 -10.5529 1.4541 C 0 0 0 0 0 0 -4.9715 -9.1530 0.3250 C 0 0 0 0 0 0 -5.0299 -8.0838 1.2697 C 0 0 0 0 0 0 -4.1331 -7.0069 1.0301 C 0 0 0 0 0 0 -3.2360 -6.8935 0.0103 N 0 0 0 0 0 0 -3.2875 -7.9627 -0.7877 C 0 0 0 0 0 0 -4.0761 -9.0335 -0.6898 N 0 0 0 0 0 0 -4.3539 -6.0864 2.0276 N 0 0 0 0 0 0 -5.3217 -6.6488 2.8314 C 0 0 0 0 0 0 -5.7700 -7.8041 2.4186 N 0 0 0 0 0 0 -3.6048 -4.8139 2.1882 C 0 0 1 0 0 0 -2.5761 -5.1321 2.3674 H 0 0 0 0 0 0 -3.8086 -3.9135 0.9444 C 0 0 1 0 0 0 -4.4362 -4.4212 0.2091 H 0 0 0 0 0 0 -4.5622 -2.7020 1.5112 C 0 0 1 0 0 0 -5.3421 -2.3739 0.8209 H 0 0 0 0 0 0 -5.1836 -3.2861 2.7931 C 0 0 1 0 0 0 -6.0320 -3.9094 2.5010 H 0 0 0 0 0 0 -4.1284 -4.1085 3.2686 O 0 0 0 0 0 0 -5.6393 -2.3137 3.8909 C 0 0 0 0 0 0 -6.4266 -3.0320 4.8193 O 0 0 0 0 0 0 -3.5985 -1.6151 1.7034 N 0 0 0 0 0 0 -3.8647 -0.3118 1.7755 C 0 0 0 0 0 0 -5.0024 0.1411 1.8708 O 0 0 0 0 0 0 -2.6916 0.6674 1.7246 C 0 0 1 0 0 0 -1.9456 0.3706 2.4638 H 0 0 0 0 0 0 -2.0528 0.6963 0.3210 C 0 0 0 0 0 0 -1.0065 1.7853 0.1724 C 0 0 0 0 0 0 0.2116 1.6972 0.8771 C 0 0 0 0 0 0 1.1627 2.7287 0.7702 C 0 0 0 0 0 0 0.9236 3.8527 -0.0437 C 0 0 0 0 0 0 -0.2956 3.9303 -0.7604 C 0 0 0 0 0 0 -1.2530 2.9029 -0.6527 C 0 0 0 0 0 0 1.9099 4.8113 -0.0824 O 0 0 0 0 0 0 1.7650 5.8923 -0.9931 C 0 0 0 0 0 0 -2.5697 -3.5492 0.3419 O 0 0 0 0 0 0 -4.6931 -11.7993 -0.6323 H 0 0 0 0 0 0 -6.4360 -12.0665 -0.5620 H 0 0 0 0 0 0 -5.7783 -10.8582 -1.6564 H 0 0 0 0 0 0 -7.4703 -9.8101 1.4674 H 0 0 0 0 0 0 -7.1331 -11.5371 1.3718 H 0 0 0 0 0 0 -6.1564 -10.5139 2.4143 H 0 0 0 0 0 0 -2.6041 -7.9706 -1.6268 H 0 0 0 0 0 0 -5.6919 -6.1735 3.7332 H 0 0 0 0 0 0 -4.7901 -1.8446 4.3882 H 0 0 0 0 0 0 -6.2608 -1.5255 3.4648 H 0 0 0 0 0 0 -6.7143 -2.4562 5.5130 H 0 0 0 0 0 0 -2.6528 -1.9383 1.5217 H 0 0 0 0 0 0 -2.8175 0.8217 -0.4490 H 0 0 0 0 0 0 -1.5783 -0.2636 0.1046 H 0 0 0 0 0 0 0.4403 0.8415 1.4970 H 0 0 0 0 0 0 2.0985 2.6582 1.3078 H 0 0 0 0 0 0 -0.5134 4.7688 -1.4057 H 0 0 0 0 0 0 -2.1673 2.9840 -1.2247 H 0 0 0 0 0 0 2.6509 6.5257 -0.9432 H 0 0 0 0 0 0 1.6710 5.5394 -2.0211 H 0 0 0 0 0 0 0.9034 6.5123 -0.7428 H 0 0 0 0 0 0 -4.0392 2.1471 1.5439 H 0 0 0 0 0 0 -3.4554 2.0139 3.0581 H 0 0 0 0 0 0 -2.2346 -4.3434 -0.0655 H 0 0 0 0 0 0 -3.1949 2.0063 2.0839 N 0 3 0 0 0 0 -2.5015 2.7109 1.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 63 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 38 62 1 0 0 0 60 63 1 0 0 0 61 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03874810 > 13_R_21_10_15_14 > 15_R_38_13_17_16 > 17_R_24_15_19_18 > 19_R_21_22_17_20 > 27_R_63_25_29_28 > -6.66758 > 9.59312e-05 > 1 > 13_R_21_10_15_14 > 15_R_38_13_17_16 > 17_R_24_15_19_18 > 19_R_21_22_17_20 > 27_R_63_25_29_28 $$$$ ZINC03889240 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.7961 -5.3211 1.2654 C 0 0 0 0 0 0 -1.2423 -4.1729 1.9824 N 0 0 0 0 0 0 -1.9180 -2.9023 1.7064 C 0 0 0 0 0 0 -0.9906 -1.7638 1.3884 C 0 0 0 0 0 0 -0.9092 -0.4803 1.8700 C 0 0 0 0 0 0 0.1964 0.1402 1.2856 N 0 0 0 0 0 0 0.7675 -0.6781 0.4625 N 0 0 0 0 0 0 0.0676 -1.8347 0.4948 N 0 0 0 0 0 0 0.4676 -2.9160 -0.3160 C 0 0 0 0 0 0 1.7517 -3.5276 -0.2231 C 0 0 0 0 0 0 1.8449 -4.5130 -1.0760 N 0 0 0 0 0 0 0.6014 -4.5340 -1.7306 O 0 0 0 0 0 0 -0.2419 -3.5244 -1.2355 N 0 0 0 0 0 0 2.8060 -3.2005 0.6416 N 0 0 0 0 0 0 -1.8001 0.1710 2.8775 C 0 0 0 0 0 0 -1.3690 0.8626 3.7988 O 0 0 0 0 0 0 -3.1050 -0.0466 2.6563 N 0 0 0 0 0 0 -4.1213 0.5088 3.3695 N 0 0 0 0 0 0 -5.3333 0.1319 3.1390 C 0 0 0 0 0 0 -5.7168 -1.0172 2.2961 C 0 0 0 0 0 0 -5.2532 -2.3057 2.6375 C 0 0 0 0 0 0 -5.5833 -3.4219 1.8493 C 0 0 0 0 0 0 -6.3986 -3.2635 0.7047 C 0 0 0 0 0 0 -6.8775 -1.9785 0.3803 C 0 0 0 0 0 0 -6.5522 -0.8435 1.1668 C 0 0 0 0 0 0 -6.9975 0.4322 0.8808 O 0 0 0 0 0 0 -7.8291 0.6234 -0.2550 C 0 0 0 0 0 0 -6.7683 -4.2944 -0.1303 O 0 0 0 0 0 0 -6.3102 -5.6043 0.1732 C 0 0 0 0 0 0 -0.2004 -4.3106 2.8459 C 0 0 0 0 0 0 0.0036 -3.3905 3.9022 C 0 0 0 0 0 0 1.0985 -3.5247 4.7771 C 0 0 0 0 0 0 2.0063 -4.5865 4.6141 C 0 0 0 0 0 0 1.8136 -5.5140 3.5744 C 0 0 0 0 0 0 0.7186 -5.3775 2.6994 C 0 0 0 0 0 0 -1.1916 -5.5589 0.3895 H 0 0 0 0 0 0 -1.8200 -6.2020 1.9088 H 0 0 0 0 0 0 -2.8181 -5.1448 0.9290 H 0 0 0 0 0 0 -2.5133 -2.6634 2.5861 H 0 0 0 0 0 0 -2.6251 -3.0128 0.8827 H 0 0 0 0 0 0 2.6266 -2.5996 1.4344 H 0 0 0 0 0 0 3.5776 -3.8426 0.7303 H 0 0 0 0 0 0 -3.3756 -0.5989 1.8583 H 0 0 0 0 0 0 -6.1432 0.6977 3.6008 H 0 0 0 0 0 0 -4.6410 -2.4404 3.5186 H 0 0 0 0 0 0 -5.2023 -4.3872 2.1476 H 0 0 0 0 0 0 -7.5030 -1.8938 -0.4947 H 0 0 0 0 0 0 -8.0906 1.6785 -0.3348 H 0 0 0 0 0 0 -8.7593 0.0600 -0.1687 H 0 0 0 0 0 0 -7.3180 0.3412 -1.1764 H 0 0 0 0 0 0 -6.6727 -5.9386 1.1462 H 0 0 0 0 0 0 -6.6890 -6.3001 -0.5755 H 0 0 0 0 0 0 -5.2211 -5.6607 0.1533 H 0 0 0 0 0 0 -0.6755 -2.5674 4.0629 H 0 0 0 0 0 0 1.2385 -2.8097 5.5751 H 0 0 0 0 0 0 2.8464 -4.6896 5.2863 H 0 0 0 0 0 0 2.5082 -6.3308 3.4436 H 0 0 0 0 0 0 0.6112 -6.0965 1.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03889240 > 46.3725 > 0.000107235 > 1 $$$$ ZINC03889306 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 16.4521 -0.5443 -2.3799 C 0 0 0 0 0 0 15.8063 -1.0983 -1.2578 C 0 0 0 0 0 0 14.5314 -1.6816 -1.3952 C 0 0 0 0 0 0 13.8934 -1.7084 -2.6540 C 0 0 0 0 0 0 14.5486 -1.1598 -3.7770 C 0 0 0 0 0 0 15.8236 -0.5763 -3.6398 C 0 0 0 0 0 0 12.5292 -2.3551 -2.8123 C 0 0 0 0 0 0 11.7493 -2.2566 -1.6261 O 0 0 0 0 0 0 10.4882 -2.8082 -1.6204 C 0 0 0 0 0 0 9.7545 -2.6968 -0.4237 C 0 0 0 0 0 0 8.4538 -3.2254 -0.3227 C 0 0 0 0 0 0 7.8575 -3.8691 -1.4300 C 0 0 0 0 0 0 8.5957 -4.0017 -2.6239 C 0 0 0 0 0 0 9.8980 -3.4726 -2.7237 C 0 0 0 0 0 0 6.4942 -4.4295 -1.3590 C 0 0 0 0 0 0 5.4459 -3.8205 -0.9156 N 0 0 0 0 0 0 5.5261 -2.5118 -0.5634 N 0 0 0 0 0 0 4.5056 -1.7895 -0.0913 C 0 0 0 0 0 0 3.3576 -2.2115 0.0850 O 0 0 0 0 0 0 4.8506 -0.3755 0.2293 C 0 0 0 0 0 0 4.0771 0.5016 0.9456 C 0 0 0 0 0 0 4.7972 1.6929 0.8778 N 0 0 0 0 0 0 5.9485 1.5211 0.1817 N 0 0 0 0 0 0 5.9924 0.2888 -0.2098 N 0 0 0 0 0 0 4.4552 2.9745 1.3785 C 0 0 0 0 0 0 5.3896 3.9450 1.8621 C 0 0 0 0 0 0 4.7568 5.0179 2.2531 N 0 0 0 0 0 0 3.4006 4.7444 2.0140 O 0 0 0 0 0 0 3.2407 3.4604 1.4684 N 0 0 0 0 0 0 6.7834 3.8465 1.9717 N 0 0 0 0 0 0 2.7724 0.2831 1.6715 C 0 0 0 0 0 0 0.4744 -0.6238 1.5247 C 0 0 0 0 0 0 -0.5761 -1.2203 0.5718 C 0 0 0 0 0 0 -0.9732 -0.2122 -0.5153 C 0 0 0 0 0 0 0.2760 0.2905 -1.2518 C 0 0 0 0 0 0 1.3133 0.8569 -0.2665 C 0 0 0 0 0 0 17.4309 -0.0984 -2.2750 H 0 0 0 0 0 0 16.2902 -1.0785 -0.2920 H 0 0 0 0 0 0 14.0432 -2.1096 -0.5315 H 0 0 0 0 0 0 14.0764 -1.1844 -4.7483 H 0 0 0 0 0 0 16.3217 -0.1554 -4.5014 H 0 0 0 0 0 0 12.6838 -3.4027 -3.0751 H 0 0 0 0 0 0 12.0054 -1.8717 -3.6386 H 0 0 0 0 0 0 10.2041 -2.2056 0.4273 H 0 0 0 0 0 0 7.9253 -3.1461 0.6163 H 0 0 0 0 0 0 8.1642 -4.5042 -3.4784 H 0 0 0 0 0 0 10.4239 -3.5913 -3.6590 H 0 0 0 0 0 0 6.3663 -5.4480 -1.7286 H 0 0 0 0 0 0 6.4213 -2.0575 -0.7011 H 0 0 0 0 0 0 7.3113 3.0841 1.5719 H 0 0 0 0 0 0 7.3148 4.6512 2.2761 H 0 0 0 0 0 0 2.4651 1.1575 2.2431 H 0 0 0 0 0 0 2.9351 -0.4990 2.4155 H 0 0 0 0 0 0 0.0398 0.2006 2.0935 H 0 0 0 0 0 0 0.7703 -1.3858 2.2482 H 0 0 0 0 0 0 -1.4604 -1.5257 1.1343 H 0 0 0 0 0 0 -0.1855 -2.1283 0.1079 H 0 0 0 0 0 0 -1.6669 -0.6730 -1.2211 H 0 0 0 0 0 0 -1.5066 0.6287 -0.0680 H 0 0 0 0 0 0 0.7165 -0.5253 -1.8284 H 0 0 0 0 0 0 -0.0055 1.0554 -1.9779 H 0 0 0 0 0 0 0.9256 1.7600 0.2091 H 0 0 0 0 0 0 2.2000 1.1569 -0.8268 H 0 0 0 0 0 0 1.6669 -0.1463 0.7758 N 0 3 0 0 0 0 2.0320 -0.9704 0.2981 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03889306 > 63.3553 > 7.91582e-05 > 1 $$$$ ZINC03889313 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.7148 4.7031 1.7123 C 0 0 0 0 0 0 6.1000 4.2846 1.9198 N 0 0 0 0 0 0 6.9556 5.3126 2.5063 C 0 0 0 0 0 0 6.5510 3.0440 1.5979 C 0 0 0 0 0 0 5.6477 1.9893 1.3286 C 0 0 0 0 0 0 6.1153 0.7039 0.9977 C 0 0 0 0 0 0 7.4979 0.4403 0.9145 C 0 0 0 0 0 0 8.4046 1.4811 1.1910 C 0 0 0 0 0 0 7.9373 2.7671 1.5271 C 0 0 0 0 0 0 8.0047 -0.8918 0.5445 C 0 0 0 0 0 0 7.6053 -1.6974 -0.4644 C 0 0 0 0 0 0 6.6619 -1.3873 -1.5302 C 0 0 0 0 0 0 6.0696 -2.4104 -2.1732 C 0 0 0 0 0 0 6.4347 -0.0693 -1.8911 N 0 0 0 0 0 0 5.4552 0.3347 -2.7934 N 0 0 0 0 0 0 5.2295 1.6313 -3.0235 C 0 0 0 0 0 0 5.9302 2.5191 -2.5347 O 0 0 0 0 0 0 4.0478 1.8945 -3.9011 C 0 0 0 0 0 0 3.5394 3.1144 -4.2662 C 0 0 0 0 0 0 2.4218 2.7886 -5.0223 N 0 0 0 0 0 0 2.2840 1.4447 -5.1317 N 0 0 0 0 0 0 3.2453 0.8953 -4.4618 N 0 0 0 0 0 0 1.4816 3.6478 -5.6396 C 0 0 0 0 0 0 0.0684 3.4364 -5.6036 C 0 0 0 0 0 0 -0.5483 4.3796 -6.2641 N 0 0 0 0 0 0 0.4788 5.2159 -6.7307 O 0 0 0 0 0 0 1.7356 4.7361 -6.3256 N 0 0 0 0 0 0 -0.6472 2.4117 -4.9661 N 0 0 0 0 0 0 3.9722 4.5089 -3.9325 C 0 0 0 0 0 0 3.0553 5.0655 -2.4711 S 0 0 0 0 0 0 4.0766 6.2879 -1.7170 C 0 0 0 0 0 0 5.4131 5.9917 -1.3813 C 0 0 0 0 0 0 6.2193 6.9740 -0.7745 C 0 0 0 0 0 0 5.6899 8.2502 -0.4992 C 0 0 0 0 0 0 4.3515 8.5431 -0.8289 C 0 0 0 0 0 0 3.5440 7.5609 -1.4361 C 0 0 0 0 0 0 4.0774 4.3255 2.5124 H 0 0 0 0 0 0 4.6160 5.7891 1.6844 H 0 0 0 0 0 0 4.3311 4.3295 0.7617 H 0 0 0 0 0 0 7.6222 5.7306 1.7514 H 0 0 0 0 0 0 6.3771 6.1324 2.9338 H 0 0 0 0 0 0 7.5636 4.8956 3.3103 H 0 0 0 0 0 0 4.5812 2.1436 1.3801 H 0 0 0 0 0 0 5.4026 -0.0835 0.7988 H 0 0 0 0 0 0 9.4682 1.3019 1.1343 H 0 0 0 0 0 0 8.6666 3.5391 1.7166 H 0 0 0 0 0 0 8.7643 -1.2805 1.2075 H 0 0 0 0 0 0 8.0768 -2.6698 -0.5015 H 0 0 0 0 0 0 6.2693 -3.4343 -1.8905 H 0 0 0 0 0 0 5.3790 -2.2654 -2.9897 H 0 0 0 0 0 0 6.8732 0.6828 -1.3636 H 0 0 0 0 0 0 4.8542 -0.3768 -3.1828 H 0 0 0 0 0 0 -0.1864 1.7661 -4.3411 H 0 0 0 0 0 0 -1.6536 2.4614 -4.9198 H 0 0 0 0 0 0 5.0434 4.5424 -3.7412 H 0 0 0 0 0 0 3.8000 5.2001 -4.7562 H 0 0 0 0 0 0 5.8204 5.0074 -1.5656 H 0 0 0 0 0 0 7.2404 6.7392 -0.5120 H 0 0 0 0 0 0 6.3088 9.0019 -0.0307 H 0 0 0 0 0 0 3.9430 9.5201 -0.6152 H 0 0 0 0 0 0 2.5175 7.7837 -1.6876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03889313 > 18.1162 > 0.000102266 > 1 $$$$ ZINC03889343 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.3976 3.3220 3.6802 C 0 0 0 0 0 0 -3.4272 2.6372 2.4488 C 0 0 0 0 0 0 -2.2803 2.6155 1.6335 C 0 0 0 0 0 0 -1.1079 3.2873 2.0294 C 0 0 0 0 0 0 -1.0777 3.9724 3.2608 C 0 0 0 0 0 0 -2.2200 3.9854 4.0925 C 0 0 0 0 0 0 -2.1773 4.6970 5.4299 C 0 0 0 0 0 0 -1.7280 3.7485 6.5531 C 0 0 0 0 0 0 -1.1858 3.4950 8.9626 C 0 0 2 0 0 0 -0.3413 2.8757 8.6549 H 0 0 0 0 0 0 -2.3027 2.6548 9.5991 C 0 0 0 0 0 0 -2.3823 3.2069 11.0174 C 0 0 0 0 0 0 -3.2643 2.8642 11.7952 O 0 0 0 0 0 0 -1.4673 4.1637 11.2237 N 0 0 0 0 0 0 -0.7428 4.3694 10.1132 C 0 0 0 0 0 0 0.1070 5.2331 9.9187 O 0 0 0 0 0 0 -1.6165 5.1773 12.2852 C 0 0 0 0 0 0 -2.2160 6.4289 11.6671 C 0 0 0 0 0 0 -1.3865 7.5240 11.3474 C 0 0 0 0 0 0 -1.8033 8.4518 10.3762 C 0 0 0 0 0 0 -3.0436 8.2655 9.7323 C 0 0 0 0 0 0 -3.9468 7.2848 10.1902 C 0 0 0 0 0 0 -3.5354 6.3722 11.1730 C 0 0 0 0 0 0 -3.3100 8.9267 8.5165 N 0 0 0 0 0 0 -3.4083 10.3694 8.3795 C 0 0 0 0 0 0 -3.7058 10.5984 6.8885 C 0 0 0 0 0 0 -3.3813 9.2724 6.1849 C 0 0 0 0 0 0 -3.1887 8.3026 7.3361 C 0 0 0 0 0 0 -2.9272 7.0990 7.1782 O 0 0 0 0 0 0 -2.3272 1.7254 0.0814 S 0 0 0 0 0 0 -2.6292 0.3142 0.3484 O 0 0 0 0 0 0 -1.1619 2.1261 -0.7165 O 0 0 0 0 0 0 -3.6866 2.3839 -0.6956 N 0 0 0 0 0 0 -4.2858 3.3282 4.2963 H 0 0 0 0 0 0 -4.3170 2.1187 2.1190 H 0 0 0 0 0 0 -0.2384 3.2659 1.3869 H 0 0 0 0 0 0 -0.1703 4.4823 3.5526 H 0 0 0 0 0 0 -1.5103 5.5577 5.3526 H 0 0 0 0 0 0 -3.1736 5.0913 5.6353 H 0 0 0 0 0 0 -2.4354 2.9206 6.6279 H 0 0 0 0 0 0 -0.7623 3.3123 6.2907 H 0 0 0 0 0 0 -3.2684 2.7615 9.1037 H 0 0 0 0 0 0 -2.0471 1.5948 9.6376 H 0 0 0 0 0 0 -2.2505 4.8289 13.1037 H 0 0 0 0 0 0 -0.6413 5.3980 12.7231 H 0 0 0 0 0 0 -0.3778 7.5804 11.7333 H 0 0 0 0 0 0 -1.1152 9.2167 10.0443 H 0 0 0 0 0 0 -4.9160 7.1696 9.7248 H 0 0 0 0 0 0 -4.1911 5.5578 11.4511 H 0 0 0 0 0 0 -4.1938 10.7742 9.0196 H 0 0 0 0 0 0 -2.4635 10.8336 8.6666 H 0 0 0 0 0 0 -3.1252 11.4295 6.4854 H 0 0 0 0 0 0 -4.7603 10.8434 6.7504 H 0 0 0 0 0 0 -2.4594 9.3415 5.6070 H 0 0 0 0 0 0 -4.1866 8.9476 5.5255 H 0 0 0 0 0 0 -3.9674 1.7413 -1.4343 H 0 0 0 0 0 0 -3.4288 3.2838 -1.0947 H 0 0 0 0 0 0 -1.6102 4.4147 7.8705 N 0 3 0 0 0 0 -2.4574 4.9210 8.1035 H 0 0 0 0 0 0 -0.8887 5.1275 7.8167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 58 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC03889343 > 9_R_58_15_11_10 > -12.3216 > 7.5498e-05 > 1 > 9_R_58_15_11_10 $$$$ ZINC03889997 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.4694 2.0542 -7.1179 C 0 0 0 0 0 0 4.4925 1.6708 -6.0263 C 0 0 0 0 0 0 4.5492 0.3882 -5.4403 C 0 0 0 0 0 0 3.6532 0.0438 -4.4090 C 0 0 0 0 0 0 2.7059 0.9872 -3.9635 C 0 0 0 0 0 0 2.6357 2.2631 -4.5542 C 0 0 0 0 0 0 3.5325 2.6058 -5.5848 C 0 0 0 0 0 0 1.5975 0.5695 -2.6199 S 0 0 0 0 0 0 1.2995 -0.8678 -2.7182 O 0 0 0 0 0 0 0.4929 1.5447 -2.6162 O 0 0 0 0 0 0 2.6173 0.8041 -1.1308 C 0 0 0 0 0 0 2.2562 1.5253 -0.0469 C 0 0 0 0 0 0 1.0097 2.2524 0.1395 C 0 0 0 0 0 0 0.9082 3.5945 -0.0127 C 0 0 0 0 0 0 -0.3117 4.2450 0.1189 N 0 0 0 0 0 0 -1.3998 3.5874 0.3794 C 0 0 0 0 0 0 -2.7148 4.2176 0.5025 C 0 0 0 0 0 0 -3.8147 3.4902 0.7867 C 0 0 0 0 0 0 -3.7402 2.0633 0.9786 C 0 0 0 0 0 0 -2.5478 1.4583 0.8718 C 0 0 0 0 0 0 -1.3591 2.1701 0.5754 N 0 0 0 0 0 0 -0.1833 1.4717 0.4959 C 0 0 0 0 0 0 -0.1116 0.2563 0.7162 O 0 0 0 0 0 0 -2.7807 5.7236 0.2987 C 0 0 0 0 0 0 1.9471 4.4829 -0.2842 N 0 0 0 0 0 0 3.2140 4.5045 0.4423 C 0 0 0 0 0 0 4.3997 4.3322 -0.5184 C 0 0 0 0 0 0 4.3771 5.4161 -1.6137 C 0 0 0 0 0 0 3.0025 5.4145 -2.3114 C 0 0 0 0 0 0 1.8498 5.5275 -1.3020 C 0 0 0 0 0 0 5.4944 5.1699 -2.6306 C 0 0 0 0 0 0 5.5193 4.1496 -3.3063 O 0 0 0 0 0 0 6.4367 6.0942 -2.7590 N 0 0 0 0 0 0 3.8820 0.1576 -1.1616 C 0 0 0 0 0 0 4.9345 -0.3274 -1.1370 N 0 0 0 0 0 0 4.9687 2.6259 -7.8996 H 0 0 0 0 0 0 6.2700 2.6668 -6.7022 H 0 0 0 0 0 0 5.9156 1.1721 -7.5779 H 0 0 0 0 0 0 5.2835 -0.3328 -5.7706 H 0 0 0 0 0 0 3.6945 -0.9358 -3.9540 H 0 0 0 0 0 0 1.8946 2.9711 -4.2141 H 0 0 0 0 0 0 3.4897 3.5917 -6.0247 H 0 0 0 0 0 0 2.9592 1.5556 0.7697 H 0 0 0 0 0 0 -4.7741 3.9792 0.8723 H 0 0 0 0 0 0 -4.6296 1.4893 1.1998 H 0 0 0 0 0 0 -2.4450 0.3887 0.9994 H 0 0 0 0 0 0 -2.4284 5.9872 -0.6994 H 0 0 0 0 0 0 -3.7983 6.0985 0.4078 H 0 0 0 0 0 0 -2.1514 6.2343 1.0286 H 0 0 0 0 0 0 3.2951 5.4586 0.9648 H 0 0 0 0 0 0 3.2300 3.7407 1.2190 H 0 0 0 0 0 0 4.3635 3.3407 -0.9718 H 0 0 0 0 0 0 5.3364 4.3795 0.0383 H 0 0 0 0 0 0 4.5233 6.3887 -1.1426 H 0 0 0 0 0 0 2.8811 4.4932 -2.8779 H 0 0 0 0 0 0 2.9428 6.2285 -3.0346 H 0 0 0 0 0 0 0.8985 5.4547 -1.8315 H 0 0 0 0 0 0 1.8599 6.5024 -0.8135 H 0 0 0 0 0 0 6.4226 6.9335 -2.2041 H 0 0 0 0 0 0 7.1706 5.9164 -3.4267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 3 0 0 0 M END > ZINC03889997 > 4.8176 > 9.03669e-05 > 1 $$$$ ZINC03890017 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 0.5445 0.8958 0.7378 C 0 0 0 0 0 0 -0.7799 1.3873 0.8054 C 0 0 0 0 0 0 -1.0564 2.7472 0.5450 C 0 0 0 0 0 0 0.0209 3.5992 0.2292 C 0 0 0 0 0 0 1.3282 3.1051 0.1391 C 0 0 0 0 0 0 1.6126 1.7530 0.3961 C 0 0 0 0 0 0 2.2038 4.1931 -0.2714 C 0 0 0 0 0 0 3.5861 4.2098 -0.5244 C 0 0 0 0 0 0 4.1753 5.4195 -0.9519 C 0 0 0 0 0 0 3.3886 6.5819 -1.1287 C 0 0 0 0 0 0 2.0005 6.5566 -0.8711 C 0 0 0 0 0 0 1.4283 5.3471 -0.4303 C 0 0 0 0 0 0 -0.0265 5.0965 -0.0643 C 0 0 1 0 0 0 0.2694 5.5478 2.4012 C 0 0 0 0 0 0 -0.0976 6.5187 3.5402 C 0 0 0 0 0 0 -1.5586 6.6196 3.6502 N 0 0 0 0 0 0 -2.1802 7.1059 2.4117 C 0 0 0 0 0 0 -1.8601 6.1411 1.2563 C 0 0 0 0 0 0 -2.3007 6.1316 4.6750 C 0 0 0 0 0 0 -3.5271 6.0987 4.6185 O 0 0 0 0 0 0 -1.5958 5.5876 5.9198 C 0 0 0 0 0 0 -2.5610 5.0972 7.0225 C 0 0 0 0 0 0 -1.8236 4.4179 8.1781 C 0 0 0 0 0 0 -0.6166 4.2067 8.0706 O 0 0 0 0 0 0 -2.5782 4.1101 9.2480 N 0 0 0 0 0 0 -2.2084 3.4603 10.4540 C 0 0 0 0 0 0 -3.2339 3.3956 11.4367 C 0 0 0 0 0 0 -2.9933 2.7685 12.6790 C 0 0 0 0 0 0 -1.7125 2.2353 12.8509 C 0 0 0 0 0 0 -0.7639 2.3285 11.8557 C 0 0 0 0 0 0 -0.9816 2.9201 10.6711 N 0 0 0 0 0 0 0.3704 1.6988 12.3657 N 0 0 0 0 0 0 1.2356 1.6106 11.8611 H 0 0 0 0 0 0 0.1396 1.2420 13.6045 C 0 0 0 0 0 0 0.9344 0.6450 14.3175 O 0 0 0 0 0 0 -1.1245 1.5575 13.9220 N 0 0 0 0 0 0 -1.5750 1.3387 14.7968 H 0 0 0 0 0 0 0.7394 -0.1499 0.9337 H 0 0 0 0 0 0 -1.5858 0.7087 1.0511 H 0 0 0 0 0 0 -2.0758 3.1007 0.5853 H 0 0 0 0 0 0 2.6216 1.3714 0.3222 H 0 0 0 0 0 0 4.1850 3.3171 -0.4075 H 0 0 0 0 0 0 5.2363 5.4529 -1.1595 H 0 0 0 0 0 0 3.8595 7.4933 -1.4725 H 0 0 0 0 0 0 1.4098 7.4486 -1.0231 H 0 0 0 0 0 0 -0.6562 5.3014 -0.9320 H 0 0 0 0 0 0 -0.0259 4.5386 2.6952 H 0 0 0 0 0 0 1.3538 5.5291 2.2787 H 0 0 0 0 0 0 0.3057 7.5121 3.3360 H 0 0 0 0 0 0 0.3938 6.2017 4.4603 H 0 0 0 0 0 0 -1.7991 8.1054 2.1960 H 0 0 0 0 0 0 -3.2624 7.2284 2.4985 H 0 0 0 0 0 0 -2.2720 6.5368 0.3263 H 0 0 0 0 0 0 -2.3588 5.1888 1.4402 H 0 0 0 0 0 0 -0.9602 4.7578 5.6074 H 0 0 0 0 0 0 -0.9468 6.3612 6.3325 H 0 0 0 0 0 0 -3.1401 5.9375 7.4080 H 0 0 0 0 0 0 -3.2721 4.3801 6.6095 H 0 0 0 0 0 0 -3.5453 4.3785 9.1894 H 0 0 0 0 0 0 -4.2084 3.8243 11.2565 H 0 0 0 0 0 0 -3.7507 2.7051 13.4465 H 0 0 0 0 0 0 -0.3948 5.9276 1.1171 N 0 3 0 0 0 0 -0.0157 6.8344 0.8881 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 46 1 0 0 0 13 62 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 62 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 62 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 36 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03890017 > 6.71426 > 6.76198e-05 > 1 > 13_ANS_4_12_46_62 $$$$ ZINC03890485 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.4286 3.6061 -0.1622 C 0 0 0 0 0 0 -3.0916 2.2336 -0.2499 C 0 0 0 0 0 0 -2.4803 1.1271 -0.7326 C 0 0 0 0 0 0 -1.1586 0.9383 -1.2521 C 0 0 0 0 0 0 -0.5240 -0.1687 -1.7459 C 0 0 0 0 0 0 0.7863 0.2423 -2.1176 C 0 0 0 0 0 0 0.8586 1.5733 -1.8239 C 0 0 0 0 0 0 -0.3168 2.0099 -1.2969 O 0 0 0 0 0 0 -4.4634 2.0924 0.2098 C 0 0 0 0 0 0 -5.1837 3.0407 0.6945 N 0 0 0 0 0 0 -6.4479 2.7385 1.0789 N 0 0 0 0 0 0 -7.2981 3.6238 1.6107 C 0 0 0 0 0 0 -7.0388 4.8106 1.8118 O 0 0 0 0 0 0 -8.6334 3.0564 1.9574 C 0 0 0 0 0 0 -9.7580 3.7594 2.3100 C 0 0 0 0 0 0 -10.6904 2.7602 2.5804 N 0 0 0 0 0 0 -10.1535 1.5311 2.3859 N 0 0 0 0 0 0 -8.9256 1.6943 2.0132 N 0 0 0 0 0 0 -12.0222 2.9019 3.0474 C 0 0 0 0 0 0 -13.0877 1.9702 2.8290 C 0 0 0 0 0 0 -14.1810 2.4056 3.3949 N 0 0 0 0 0 0 -13.8226 3.6268 3.9874 O 0 0 0 0 0 0 -12.4685 3.9139 3.7541 N 0 0 0 0 0 0 -13.0747 0.7653 2.1144 N 0 0 0 0 0 0 -10.0232 5.2421 2.3890 C 0 0 0 0 0 0 -8.6482 5.6792 4.4149 C 0 0 0 0 0 0 -10.6341 7.1254 3.8953 C 0 0 0 0 0 0 -9.7506 8.2903 3.3856 C 0 0 0 0 0 0 -10.5026 9.6291 3.4664 C 0 0 0 0 0 0 -11.0079 9.9016 4.8923 C 0 0 0 0 0 0 -11.8783 8.7449 5.4093 C 0 0 0 0 0 0 -11.1300 7.4037 5.3322 C 0 0 0 0 0 0 -2.1181 3.9339 -1.1548 H 0 0 0 0 0 0 -3.0696 4.3854 0.2501 H 0 0 0 0 0 0 -1.5396 3.5510 0.4667 H 0 0 0 0 0 0 -3.0443 0.2048 -0.7491 H 0 0 0 0 0 0 -0.9494 -1.1578 -1.8310 H 0 0 0 0 0 0 1.5761 -0.3583 -2.5456 H 0 0 0 0 0 0 1.6293 2.3249 -1.9202 H 0 0 0 0 0 0 -4.8642 1.0814 0.1137 H 0 0 0 0 0 0 -6.7545 1.7808 0.9688 H 0 0 0 0 0 0 -12.2391 0.3701 1.7074 H 0 0 0 0 0 0 -13.9110 0.1983 2.0700 H 0 0 0 0 0 0 -9.3242 5.7962 1.7619 H 0 0 0 0 0 0 -10.9995 5.4338 1.9411 H 0 0 0 0 0 0 -7.8953 6.2445 3.8637 H 0 0 0 0 0 0 -8.6543 6.0446 5.4412 H 0 0 0 0 0 0 -8.3118 4.6430 4.4569 H 0 0 0 0 0 0 -11.5346 7.1060 3.2776 H 0 0 0 0 0 0 -8.8385 8.3763 3.9778 H 0 0 0 0 0 0 -9.4359 8.1224 2.3548 H 0 0 0 0 0 0 -11.3459 9.6265 2.7736 H 0 0 0 0 0 0 -9.8504 10.4433 3.1454 H 0 0 0 0 0 0 -11.5782 10.8322 4.9119 H 0 0 0 0 0 0 -10.1599 10.0549 5.5622 H 0 0 0 0 0 0 -12.8000 8.6926 4.8272 H 0 0 0 0 0 0 -12.1823 8.9447 6.4384 H 0 0 0 0 0 0 -11.7941 6.6063 5.6703 H 0 0 0 0 0 0 -10.2987 7.4360 6.0370 H 0 0 0 0 0 0 -9.9891 5.7828 3.7774 N 0 3 1 0 0 0 -10.6015 5.1727 4.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 60 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 60 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03890485 > 60_R_27_25_26_61 > 50.7436 > 4.76842e-05 > 1 > 60_R_27_25_26_61 $$$$ ZINC03890510 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.4812 0.2713 2.4609 C 0 0 0 0 0 0 4.8118 0.7710 2.7974 N 0 0 0 0 0 0 5.7859 -0.2634 3.1306 C 0 0 0 0 0 0 5.0796 2.0985 2.8807 C 0 0 0 0 0 0 4.2759 3.0414 2.1994 C 0 0 0 0 0 0 4.5323 4.4207 2.3086 C 0 0 0 0 0 0 5.5871 4.8923 3.1166 C 0 0 0 0 0 0 6.4099 3.9583 3.7750 C 0 0 0 0 0 0 6.1603 2.5770 3.6578 C 0 0 0 0 0 0 5.8398 6.3310 3.2898 C 0 0 0 0 0 0 4.9634 7.3199 3.5734 C 0 0 0 0 0 0 3.5483 7.2052 3.9061 C 0 0 0 0 0 0 2.7900 8.3138 3.8115 C 0 0 0 0 0 0 3.0210 6.0005 4.3463 N 0 0 0 0 0 0 1.6581 5.7818 4.5385 N 0 0 0 0 0 0 1.1368 4.5527 4.4671 C 0 0 0 0 0 0 1.8296 3.5524 4.2860 O 0 0 0 0 0 0 -0.3521 4.5196 4.5868 C 0 0 0 0 0 0 -1.1924 3.4790 4.2840 C 0 0 0 0 0 0 -2.4537 3.9728 4.5862 N 0 0 0 0 0 0 -2.3754 5.2443 5.0500 N 0 0 0 0 0 0 -1.1265 5.5850 5.0599 N 0 0 0 0 0 0 -3.7167 3.3504 4.4464 C 0 0 0 0 0 0 -4.7444 3.4160 5.4366 C 0 0 0 0 0 0 -5.7990 2.7552 5.0409 N 0 0 0 0 0 0 -5.4494 2.2535 3.7767 O 0 0 0 0 0 0 -4.1438 2.6399 3.4305 N 0 0 0 0 0 0 -4.7144 4.0507 6.6878 N 0 0 0 0 0 0 -0.9612 2.1366 3.7571 C 0 0 0 0 0 0 -1.3546 0.9976 4.4901 C 0 0 0 0 0 0 -1.1339 -0.2917 3.9719 C 0 0 0 0 0 0 -0.5157 -0.4551 2.7178 C 0 0 0 0 0 0 -0.1088 0.6770 1.9702 C 0 0 0 0 0 0 -0.3364 1.9608 2.5042 C 0 0 0 0 0 0 0.5078 0.6136 0.7396 O 0 0 0 0 0 0 0.6910 -0.6639 0.1476 C 0 0 0 0 0 0 3.3197 0.3101 1.3832 H 0 0 0 0 0 0 3.3355 -0.7581 2.7895 H 0 0 0 0 0 0 2.7091 0.8741 2.9432 H 0 0 0 0 0 0 5.8347 -0.4071 4.2106 H 0 0 0 0 0 0 5.5289 -1.2190 2.6719 H 0 0 0 0 0 0 6.7797 0.0085 2.7724 H 0 0 0 0 0 0 3.4448 2.7214 1.5893 H 0 0 0 0 0 0 3.8972 5.1191 1.7830 H 0 0 0 0 0 0 7.2269 4.2981 4.3942 H 0 0 0 0 0 0 6.7958 1.8935 4.1989 H 0 0 0 0 0 0 6.8661 6.6249 3.1221 H 0 0 0 0 0 0 5.3833 8.3162 3.5891 H 0 0 0 0 0 0 3.2147 9.2511 3.4810 H 0 0 0 0 0 0 1.7388 8.3265 4.0546 H 0 0 0 0 0 0 3.5816 5.1541 4.2570 H 0 0 0 0 0 0 1.0751 6.5898 4.6986 H 0 0 0 0 0 0 -3.9208 4.5945 6.9946 H 0 0 0 0 0 0 -5.5287 4.0365 7.2834 H 0 0 0 0 0 0 -1.8245 1.1073 5.4566 H 0 0 0 0 0 0 -1.4379 -1.1591 4.5391 H 0 0 0 0 0 0 -0.3616 -1.4591 2.3540 H 0 0 0 0 0 0 -0.0207 2.8240 1.9370 H 0 0 0 0 0 0 1.3395 -1.2963 0.7552 H 0 0 0 0 0 0 -0.2622 -1.1698 -0.0112 H 0 0 0 0 0 0 1.1671 -0.5439 -0.8254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03890510 > 28.5379 > 8.28411e-05 > 1 $$$$ ZINC03891128 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.3246 -5.2128 2.4145 C 0 0 0 0 0 0 1.3917 -3.6964 2.6284 C 0 0 0 0 0 0 2.7218 -3.2557 3.2665 C 0 0 0 0 0 0 3.2562 -1.3932 4.8173 C 0 0 0 0 0 0 2.1586 -1.5813 5.8820 C 0 0 0 0 0 0 2.6207 -1.1494 7.2787 C 0 0 0 0 0 0 3.5409 -1.0605 2.3873 C 0 0 0 0 0 0 2.9569 -1.2203 1.0053 C 0 0 0 0 0 0 3.3539 -1.9745 -0.0717 C 0 0 0 0 0 0 2.4699 -1.7395 -1.1251 N 0 0 0 0 0 0 1.5621 -0.8994 -0.7504 N 0 0 0 0 0 0 1.8211 -0.5626 0.5359 N 0 0 0 0 0 0 0.9544 0.3135 1.2383 C 0 0 0 0 0 0 0.1525 1.3435 0.6491 C 0 0 0 0 0 0 -0.5282 1.9616 1.5763 N 0 0 0 0 0 0 -0.1688 1.3268 2.7756 O 0 0 0 0 0 0 0.7598 0.3018 2.5364 N 0 0 0 0 0 0 0.0575 1.7291 -0.6944 N 0 0 0 0 0 0 4.5116 -2.9161 -0.1363 C 0 0 0 0 0 0 5.2346 -3.1162 0.8400 O 0 0 0 0 0 0 4.6530 -3.5203 -1.3207 N 0 0 0 0 0 0 5.5926 -4.4556 -1.6044 N 0 0 0 0 0 0 5.6092 -4.9917 -2.7769 C 0 0 0 0 0 0 4.7605 -4.5899 -3.9123 C 0 0 0 0 0 0 4.5052 -3.3107 -4.3389 C 0 0 0 0 0 0 3.6791 -3.3932 -5.4500 N 0 0 0 0 0 0 3.3576 -2.5918 -5.9749 H 0 0 0 0 0 0 3.4100 -4.7121 -5.7715 C 0 0 0 0 0 0 4.1021 -5.5025 -4.8049 C 0 0 0 0 0 0 3.9937 -6.9095 -4.9194 C 0 0 0 0 0 0 3.2300 -7.4996 -5.9476 C 0 0 0 0 0 0 2.5565 -6.6943 -6.8860 C 0 0 0 0 0 0 2.6463 -5.2927 -6.7981 C 0 0 0 0 0 0 1.4170 -5.7567 3.3556 H 0 0 0 0 0 0 0.3742 -5.5017 1.9632 H 0 0 0 0 0 0 2.1185 -5.5583 1.7503 H 0 0 0 0 0 0 0.5556 -3.3927 3.2605 H 0 0 0 0 0 0 1.2399 -3.2115 1.6645 H 0 0 0 0 0 0 3.5681 -3.6091 2.6784 H 0 0 0 0 0 0 2.8198 -3.7715 4.2230 H 0 0 0 0 0 0 4.1564 -1.9540 5.0783 H 0 0 0 0 0 0 3.5441 -0.3402 4.8268 H 0 0 0 0 0 0 1.2744 -1.0004 5.6126 H 0 0 0 0 0 0 1.8364 -2.6220 5.9338 H 0 0 0 0 0 0 3.4795 -1.7319 7.6157 H 0 0 0 0 0 0 2.9017 -0.0955 7.3023 H 0 0 0 0 0 0 1.8252 -1.2894 8.0124 H 0 0 0 0 0 0 4.5875 -1.3635 2.4136 H 0 0 0 0 0 0 3.5624 0.0059 2.6181 H 0 0 0 0 0 0 0.5202 1.2374 -1.4455 H 0 0 0 0 0 0 -0.5841 2.4636 -0.9621 H 0 0 0 0 0 0 3.9866 -3.3206 -2.0567 H 0 0 0 0 0 0 6.2976 -5.8204 -2.9482 H 0 0 0 0 0 0 4.8573 -2.3599 -3.9605 H 0 0 0 0 0 0 4.5031 -7.5433 -4.2094 H 0 0 0 0 0 0 3.1615 -8.5768 -6.0199 H 0 0 0 0 0 0 1.9750 -7.1534 -7.6742 H 0 0 0 0 0 0 2.1344 -4.6751 -7.5207 H 0 0 0 0 0 0 2.7901 -1.7783 3.4580 N 0 3 0 0 0 0 1.8420 -1.4289 3.4038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 7 59 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03891128 > 54.3902 > 7.38207e-05 > 1 $$$$ ZINC03891132 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.8117 4.3890 -3.5213 C 0 0 0 0 0 0 -2.7963 5.4920 -3.8523 C 0 0 0 0 0 0 -2.6125 5.6569 -5.3704 C 0 0 0 0 0 0 -1.5630 6.7342 -5.6955 C 0 0 0 0 0 0 -0.4030 6.3049 -3.5672 C 0 0 0 0 0 0 -1.4312 5.2213 -3.1976 C 0 0 0 0 0 0 0.8104 7.3718 -5.4673 C 0 0 0 0 0 0 2.1978 6.9233 -5.0837 C 0 0 0 0 0 0 3.0254 7.3139 -4.0614 C 0 0 0 0 0 0 4.2259 6.6136 -4.1708 N 0 0 0 0 0 0 4.1713 5.8185 -5.1891 N 0 0 0 0 0 0 2.9550 5.9738 -5.7662 N 0 0 0 0 0 0 2.5812 5.1879 -6.8861 C 0 0 0 0 0 0 3.4792 4.6331 -7.8542 C 0 0 0 0 0 0 2.8066 3.9639 -8.7515 N 0 0 0 0 0 0 1.4631 4.0822 -8.3620 O 0 0 0 0 0 0 1.3500 4.8532 -7.1943 N 0 0 0 0 0 0 4.8729 4.7501 -7.9352 N 0 0 0 0 0 0 2.7069 8.2892 -2.9782 C 0 0 0 0 0 0 1.5551 8.6853 -2.7933 O 0 0 0 0 0 0 3.7670 8.6711 -2.2604 N 0 0 0 0 0 0 3.7271 9.5413 -1.2272 N 0 0 0 0 0 0 4.7977 9.8438 -0.5713 C 0 0 0 0 0 0 6.1911 9.3897 -0.7165 C 0 0 0 0 0 0 7.1451 9.8863 0.1077 C 0 0 0 0 0 0 7.0310 10.9225 1.1480 C 0 0 0 0 0 0 6.6081 12.2337 0.8352 C 0 0 0 0 0 0 6.5221 13.2138 1.8431 C 0 0 0 0 0 0 6.8686 12.8922 3.1692 C 0 0 0 0 0 0 7.3075 11.5921 3.4841 C 0 0 0 0 0 0 7.3935 10.6131 2.4750 C 0 0 0 0 0 0 6.5723 8.3577 -1.7738 C 0 0 0 0 0 0 -3.4894 3.4150 -3.8923 H 0 0 0 0 0 0 -3.9600 4.2977 -2.4442 H 0 0 0 0 0 0 -4.7865 4.6025 -3.9625 H 0 0 0 0 0 0 -3.1892 6.4285 -3.4502 H 0 0 0 0 0 0 -3.5654 5.9247 -5.8313 H 0 0 0 0 0 0 -2.3198 4.7050 -5.8178 H 0 0 0 0 0 0 -1.9191 7.7140 -5.3702 H 0 0 0 0 0 0 -1.4359 6.7893 -6.7783 H 0 0 0 0 0 0 0.5530 6.0467 -3.1105 H 0 0 0 0 0 0 -0.7038 7.2644 -3.1414 H 0 0 0 0 0 0 -1.5431 5.1820 -2.1121 H 0 0 0 0 0 0 -1.0606 4.2391 -3.4968 H 0 0 0 0 0 0 0.5982 8.3670 -5.0744 H 0 0 0 0 0 0 0.7756 7.4930 -6.5513 H 0 0 0 0 0 0 5.3758 4.2715 -8.6706 H 0 0 0 0 0 0 5.4324 5.2105 -7.2314 H 0 0 0 0 0 0 4.6766 8.2791 -2.4732 H 0 0 0 0 0 0 4.6666 10.5547 0.2436 H 0 0 0 0 0 0 8.1524 9.5111 -0.0094 H 0 0 0 0 0 0 6.3568 12.4961 -0.1823 H 0 0 0 0 0 0 6.1984 14.2154 1.5986 H 0 0 0 0 0 0 6.8069 13.6445 3.9429 H 0 0 0 0 0 0 7.5829 11.3468 4.4999 H 0 0 0 0 0 0 7.7359 9.6193 2.7262 H 0 0 0 0 0 0 6.3867 8.7356 -2.7800 H 0 0 0 0 0 0 7.6354 8.1182 -1.7221 H 0 0 0 0 0 0 6.0349 7.4203 -1.6238 H 0 0 0 0 0 0 -0.2609 6.4303 -5.0444 N 0 3 0 0 0 0 0.0118 5.5207 -5.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 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 39 1 0 0 0 4 40 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 60 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 60 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03891132 > 59.5868 > 7.54472e-05 > 1 $$$$ ZINC03891133 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.2921 13.6009 3.8488 C 0 0 0 0 0 0 3.1105 12.7401 2.5904 C 0 0 0 0 0 0 2.2946 13.4749 1.5134 C 0 0 0 0 0 0 2.0798 12.5919 0.2716 C 0 0 0 0 0 0 2.2159 10.5544 1.6458 C 0 0 0 0 0 0 2.4370 11.3960 2.9150 C 0 0 0 0 0 0 1.0672 10.5035 -0.5678 C 0 0 0 0 0 0 0.1352 9.3546 -0.2751 C 0 0 0 0 0 0 0.3715 8.0106 -0.1305 C 0 0 0 0 0 0 -0.8446 7.3677 0.0953 N 0 0 0 0 0 0 -1.7988 8.2409 0.1072 N 0 0 0 0 0 0 -1.2442 9.4585 -0.1090 N 0 0 0 0 0 0 -2.0445 10.6295 -0.0991 C 0 0 0 0 0 0 -3.4348 10.6938 -0.4369 C 0 0 0 0 0 0 -3.8634 11.9220 -0.3220 N 0 0 0 0 0 0 -2.7447 12.6598 0.0963 O 0 0 0 0 0 0 -1.6211 11.8285 0.2264 N 0 0 0 0 0 0 -4.2892 9.6678 -0.8614 N 0 0 0 0 0 0 1.6983 7.3296 -0.1626 C 0 0 0 0 0 0 2.7464 7.9756 -0.1262 O 0 0 0 0 0 0 1.6277 5.9958 -0.2308 N 0 0 0 0 0 0 2.7088 5.1792 -0.2615 N 0 0 0 0 0 0 2.4900 3.9131 -0.3084 C 0 0 0 0 0 0 3.5333 2.8994 -0.3351 C 0 0 0 0 0 0 3.2233 1.5835 -0.3889 C 0 0 0 0 0 0 1.8953 0.9585 -0.5009 C 0 0 0 0 0 0 1.4708 0.0497 0.4897 C 0 0 0 0 0 0 0.2086 -0.5684 0.3955 C 0 0 0 0 0 0 -0.6329 -0.2897 -0.6984 C 0 0 0 0 0 0 -0.2082 0.6028 -1.7011 C 0 0 0 0 0 0 1.0536 1.2214 -1.6045 C 0 0 0 0 0 0 4.9751 3.3840 -0.2838 C 0 0 0 0 0 0 2.3366 13.8490 4.3131 H 0 0 0 0 0 0 3.8970 13.0859 4.5967 H 0 0 0 0 0 0 3.7985 14.5392 3.6173 H 0 0 0 0 0 0 4.1053 12.5362 2.1883 H 0 0 0 0 0 0 2.8080 14.3939 1.2235 H 0 0 0 0 0 0 1.3305 13.7855 1.9208 H 0 0 0 0 0 0 3.0361 12.3950 -0.2176 H 0 0 0 0 0 0 1.4648 13.1362 -0.4475 H 0 0 0 0 0 0 1.7043 9.6328 1.9250 H 0 0 0 0 0 0 3.1784 10.2614 1.2212 H 0 0 0 0 0 0 3.0533 10.8346 3.6202 H 0 0 0 0 0 0 1.4840 11.5668 3.4191 H 0 0 0 0 0 0 1.9770 10.1544 -1.0578 H 0 0 0 0 0 0 0.5920 11.1522 -1.3056 H 0 0 0 0 0 0 -4.0114 8.6979 -0.9066 H 0 0 0 0 0 0 -5.2653 9.8670 -1.0362 H 0 0 0 0 0 0 0.7146 5.5597 -0.2373 H 0 0 0 0 0 0 1.4715 3.5238 -0.3234 H 0 0 0 0 0 0 4.0412 0.8763 -0.3791 H 0 0 0 0 0 0 2.1128 -0.1749 1.3297 H 0 0 0 0 0 0 -0.1108 -1.2627 1.1596 H 0 0 0 0 0 0 -1.5978 -0.7709 -0.7742 H 0 0 0 0 0 0 -0.8460 0.8021 -2.5502 H 0 0 0 0 0 0 1.3811 1.8876 -2.3896 H 0 0 0 0 0 0 5.1944 4.0325 -1.1331 H 0 0 0 0 0 0 5.1605 3.9457 0.6328 H 0 0 0 0 0 0 5.6783 2.5510 -0.3117 H 0 0 0 0 0 0 1.4248 11.3064 0.6325 N 0 3 0 0 0 0 0.5495 11.5608 1.0710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 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 39 1 0 0 0 4 40 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 60 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 60 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03891133 > 57.8307 > 8.72248e-05 > 1 $$$$ ZINC03891134 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.2128 6.5931 3.9194 C 0 0 0 0 0 0 -4.3200 7.2397 2.8507 C 0 0 0 0 0 0 -4.9861 7.2153 1.4646 C 0 0 0 0 0 0 -4.0696 7.8263 0.3901 C 0 0 0 0 0 0 -2.0688 7.1761 1.6684 C 0 0 0 0 0 0 -2.9451 6.5551 2.7704 C 0 0 0 0 0 0 -1.9102 7.6022 -0.7840 C 0 0 0 0 0 0 -0.7148 6.7238 -1.0528 C 0 0 0 0 0 0 0.6101 6.8738 -0.7292 C 0 0 0 0 0 0 1.3177 5.7890 -1.2446 N 0 0 0 0 0 0 0.5021 4.9892 -1.8507 N 0 0 0 0 0 0 -0.7412 5.5193 -1.7523 N 0 0 0 0 0 0 -1.8630 4.8330 -2.2836 C 0 0 0 0 0 0 -1.8389 3.9242 -3.3902 C 0 0 0 0 0 0 -3.0418 3.4697 -3.6179 N 0 0 0 0 0 0 -3.8521 4.0849 -2.6506 O 0 0 0 0 0 0 -3.0910 4.9329 -1.8308 N 0 0 0 0 0 0 -0.7564 3.5339 -4.1893 N 0 0 0 0 0 0 1.2145 7.9778 0.0722 C 0 0 0 0 0 0 0.5120 8.7678 0.7046 O 0 0 0 0 0 0 2.5494 8.0136 0.0288 N 0 0 0 0 0 0 3.3203 8.9175 0.6735 N 0 0 0 0 0 0 4.6083 8.8634 0.5980 C 0 0 0 0 0 0 5.5091 7.9070 -0.0595 C 0 0 0 0 0 0 6.8297 8.2010 0.0160 C 0 0 0 0 0 0 7.9513 7.4821 -0.6095 C 0 0 0 0 0 0 9.1061 7.2161 0.1561 C 0 0 0 0 0 0 10.1995 6.5331 -0.4115 C 0 0 0 0 0 0 10.1483 6.1135 -1.7541 C 0 0 0 0 0 0 9.0033 6.3805 -2.5282 C 0 0 0 0 0 0 7.9109 7.0629 -1.9581 C 0 0 0 0 0 0 4.9581 6.6684 -0.7681 C 0 0 0 0 0 0 -5.4131 5.5432 3.7010 H 0 0 0 0 0 0 -4.7479 6.6407 4.9054 H 0 0 0 0 0 0 -6.1747 7.1027 3.9934 H 0 0 0 0 0 0 -4.1672 8.2818 3.1401 H 0 0 0 0 0 0 -5.9281 7.7663 1.4973 H 0 0 0 0 0 0 -5.2471 6.1907 1.1925 H 0 0 0 0 0 0 -3.9202 8.8901 0.5865 H 0 0 0 0 0 0 -4.5636 7.7519 -0.5805 H 0 0 0 0 0 0 -1.1243 6.6325 1.6281 H 0 0 0 0 0 0 -1.8241 8.2090 1.9248 H 0 0 0 0 0 0 -2.4336 6.6389 3.7314 H 0 0 0 0 0 0 -3.0693 5.4859 2.5888 H 0 0 0 0 0 0 -1.6055 8.6347 -0.6084 H 0 0 0 0 0 0 -2.5156 7.6463 -1.6909 H 0 0 0 0 0 0 -0.8934 2.8514 -4.9230 H 0 0 0 0 0 0 0.1965 3.8154 -4.0073 H 0 0 0 0 0 0 3.0459 7.3098 -0.5051 H 0 0 0 0 0 0 5.1509 9.6675 1.0981 H 0 0 0 0 0 0 7.1515 9.0798 0.5600 H 0 0 0 0 0 0 9.1577 7.5314 1.1882 H 0 0 0 0 0 0 11.0788 6.3316 0.1835 H 0 0 0 0 0 0 10.9879 5.5913 -2.1905 H 0 0 0 0 0 0 8.9653 6.0653 -3.5609 H 0 0 0 0 0 0 7.0438 7.2737 -2.5664 H 0 0 0 0 0 0 4.4598 6.9355 -1.7007 H 0 0 0 0 0 0 5.7435 5.9526 -1.0061 H 0 0 0 0 0 0 4.2706 6.1177 -0.1258 H 0 0 0 0 0 0 -2.7547 7.1328 0.3471 N 0 3 0 0 0 0 -2.9652 6.1621 0.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 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 39 1 0 0 0 4 40 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 60 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 60 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03891134 > 58.5077 > 7.16245e-05 > 1 $$$$ ZINC03891140 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 3.4355 3.0406 5.5325 C 0 0 0 0 0 0 2.6881 1.9130 6.2546 C 0 0 0 0 0 0 1.1587 2.0462 6.1155 C 0 0 0 0 0 0 0.3815 1.0230 8.2349 C 0 0 0 0 0 0 0.3541 -0.3533 8.9262 C 0 0 0 0 0 0 0.3489 -0.2382 10.4551 C 0 0 0 0 0 0 -0.9324 0.6853 6.1736 C 0 0 0 0 0 0 -0.9438 0.3301 4.7068 C 0 0 0 0 0 0 -1.2463 1.0806 3.5982 C 0 0 0 0 0 0 -1.1455 0.2670 2.4706 N 0 0 0 0 0 0 -0.7928 -0.9247 2.8277 N 0 0 0 0 0 0 -0.6569 -0.9254 4.1760 N 0 0 0 0 0 0 -0.2271 -2.0923 4.8561 C 0 0 0 0 0 0 -0.4542 -3.4395 4.4274 C 0 0 0 0 0 0 0.0709 -4.2727 5.2850 N 0 0 0 0 0 0 0.6462 -3.4607 6.2753 O 0 0 0 0 0 0 0.4446 -2.1026 5.9831 N 0 0 0 0 0 0 -1.1428 -3.9022 3.2986 N 0 0 0 0 0 0 -1.5875 2.5334 3.5693 C 0 0 0 0 0 0 -1.4156 3.2504 4.5566 O 0 0 0 0 0 0 -2.0812 2.9532 2.4010 N 0 0 0 0 0 0 -2.4577 4.2232 2.1333 N 0 0 0 0 0 0 -2.9065 4.5517 0.9678 C 0 0 0 0 0 0 -3.1060 3.7611 -0.2586 C 0 0 0 0 0 0 -3.6184 4.3573 -1.3622 C 0 0 0 0 0 0 -4.1061 5.7361 -1.5353 C 0 0 0 0 0 0 -5.1725 6.2409 -0.7581 C 0 0 0 0 0 0 -5.6341 7.5574 -0.9519 C 0 0 0 0 0 0 -5.0394 8.3748 -1.9318 C 0 0 0 0 0 0 -3.9880 7.8718 -2.7215 C 0 0 0 0 0 0 -3.5277 6.5549 -2.5269 C 0 0 0 0 0 0 -2.7309 2.2827 -0.3070 C 0 0 0 0 0 0 4.5151 2.9253 5.6409 H 0 0 0 0 0 0 3.2151 3.0503 4.4641 H 0 0 0 0 0 0 3.1706 4.0192 5.9357 H 0 0 0 0 0 0 2.9956 1.9180 7.3004 H 0 0 0 0 0 0 3.0183 0.9579 5.8424 H 0 0 0 0 0 0 0.9499 2.0849 5.0477 H 0 0 0 0 0 0 0.8063 2.9967 6.5220 H 0 0 0 0 0 0 1.2550 1.5599 8.6052 H 0 0 0 0 0 0 -0.4766 1.6252 8.5410 H 0 0 0 0 0 0 -0.5219 -0.9281 8.6245 H 0 0 0 0 0 0 1.2240 -0.9400 8.6252 H 0 0 0 0 0 0 -0.5269 0.3038 10.8148 H 0 0 0 0 0 0 0.3335 -1.2256 10.9194 H 0 0 0 0 0 0 1.2362 0.2791 10.8230 H 0 0 0 0 0 0 -1.5542 1.5610 6.3622 H 0 0 0 0 0 0 -1.4287 -0.1180 6.7185 H 0 0 0 0 0 0 -1.5058 -3.2898 2.5819 H 0 0 0 0 0 0 -1.1911 -4.8949 3.1113 H 0 0 0 0 0 0 -2.1705 2.2951 1.6359 H 0 0 0 0 0 0 -3.1859 5.5977 0.8475 H 0 0 0 0 0 0 -3.7265 3.7535 -2.2526 H 0 0 0 0 0 0 -5.6478 5.6163 -0.0157 H 0 0 0 0 0 0 -6.4502 7.9387 -0.3551 H 0 0 0 0 0 0 -5.3954 9.3840 -2.0843 H 0 0 0 0 0 0 -3.5372 8.4953 -3.4804 H 0 0 0 0 0 0 -2.7232 6.1767 -3.1413 H 0 0 0 0 0 0 -3.3269 1.7006 0.3969 H 0 0 0 0 0 0 -2.9190 1.8631 -1.2963 H 0 0 0 0 0 0 -1.6690 2.1370 -0.1042 H 0 0 0 0 0 0 0.4252 0.9134 6.7493 N 0 3 0 0 0 0 0.9608 0.0808 6.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 62 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 62 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 62 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03891140 > 57.3336 > 8.58345e-05 > 1 $$$$ ZINC03891142 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.5569 -2.7755 -3.6582 C 0 0 0 0 0 0 -5.0259 -2.7959 -3.2207 C 0 0 0 0 0 0 -5.4778 -4.1930 -2.7579 C 0 0 0 0 0 0 -7.6758 -5.3340 -2.9278 C 0 0 0 0 0 0 -8.0120 -5.0880 -4.4111 C 0 0 0 0 0 0 -8.8379 -6.2280 -5.0189 C 0 0 0 0 0 0 -7.1062 -4.1139 -0.8580 C 0 0 0 0 0 0 -6.5438 -2.8617 -0.2324 C 0 0 0 0 0 0 -5.4346 -2.6537 0.5500 C 0 0 0 0 0 0 -5.3774 -1.3010 0.8843 N 0 0 0 0 0 0 -6.3799 -0.6803 0.3555 N 0 0 0 0 0 0 -7.1113 -1.5919 -0.3292 N 0 0 0 0 0 0 -8.2599 -1.1898 -1.0580 C 0 0 0 0 0 0 -9.0977 -0.0711 -0.7445 C 0 0 0 0 0 0 -10.0645 0.0182 -1.6178 N 0 0 0 0 0 0 -9.8523 -1.0478 -2.5060 O 0 0 0 0 0 0 -8.7195 -1.7877 -2.1325 N 0 0 0 0 0 0 -9.0013 0.8333 0.3209 N 0 0 0 0 0 0 -4.4240 -3.6683 0.9737 C 0 0 0 0 0 0 -4.4225 -4.8101 0.5132 O 0 0 0 0 0 0 -3.5508 -3.2161 1.8784 N 0 0 0 0 0 0 -2.5495 -3.9441 2.4210 N 0 0 0 0 0 0 -1.7521 -3.4260 3.2945 C 0 0 0 0 0 0 -1.7213 -2.0985 3.9234 C 0 0 0 0 0 0 -0.6856 -1.8759 4.7682 C 0 0 0 0 0 0 -0.3479 -0.6286 5.4727 C 0 0 0 0 0 0 -0.3508 0.6234 4.8180 C 0 0 0 0 0 0 -0.0185 1.7985 5.5201 C 0 0 0 0 0 0 0.3228 1.7312 6.8840 C 0 0 0 0 0 0 0.3343 0.4872 7.5425 C 0 0 0 0 0 0 0.0023 -0.6867 6.8381 C 0 0 0 0 0 0 -2.8067 -1.0625 3.6254 C 0 0 0 0 0 0 -2.8927 -3.0641 -2.8420 H 0 0 0 0 0 0 -3.3757 -3.4553 -4.4919 H 0 0 0 0 0 0 -3.2600 -1.7767 -3.9819 H 0 0 0 0 0 0 -5.6457 -2.4595 -4.0536 H 0 0 0 0 0 0 -5.1532 -2.0610 -2.4262 H 0 0 0 0 0 0 -4.8332 -4.5620 -1.9610 H 0 0 0 0 0 0 -5.3161 -4.8872 -3.5840 H 0 0 0 0 0 0 -7.1288 -6.2706 -2.7996 H 0 0 0 0 0 0 -8.6200 -5.4612 -2.3948 H 0 0 0 0 0 0 -8.5724 -4.1571 -4.5170 H 0 0 0 0 0 0 -7.1047 -4.9675 -5.0044 H 0 0 0 0 0 0 -9.7889 -6.3576 -4.5002 H 0 0 0 0 0 0 -9.0650 -6.0279 -6.0673 H 0 0 0 0 0 0 -8.3027 -7.1778 -4.9781 H 0 0 0 0 0 0 -6.7039 -5.0082 -0.3818 H 0 0 0 0 0 0 -8.1747 -4.1446 -0.6383 H 0 0 0 0 0 0 -8.2425 0.8264 0.9878 H 0 0 0 0 0 0 -9.6624 1.5949 0.3967 H 0 0 0 0 0 0 -3.6227 -2.2565 2.1962 H 0 0 0 0 0 0 -0.9386 -4.0667 3.6388 H 0 0 0 0 0 0 0.0304 -2.6657 4.9560 H 0 0 0 0 0 0 -0.5977 0.6866 3.7686 H 0 0 0 0 0 0 -0.0210 2.7517 5.0114 H 0 0 0 0 0 0 0.5794 2.6317 7.4237 H 0 0 0 0 0 0 0.5987 0.4330 8.5889 H 0 0 0 0 0 0 0.0135 -1.6350 7.3558 H 0 0 0 0 0 0 -2.7031 -0.6607 2.6168 H 0 0 0 0 0 0 -3.8032 -1.4853 3.7545 H 0 0 0 0 0 0 -2.7721 -0.2247 4.3202 H 0 0 0 0 0 0 -6.9072 -4.2074 -2.3334 N 0 3 0 0 0 0 -7.3367 -3.3747 -2.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 62 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 62 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 7 62 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03891142 > 56.6694 > 4.5088e-05 > 1 $$$$ ZINC03891143 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.0423 6.2110 2.6039 C 0 0 0 0 0 0 -3.8445 7.7282 2.7475 C 0 0 0 0 0 0 -5.4537 9.6114 2.9113 C 0 0 0 0 0 0 -6.3759 9.0992 4.0301 C 0 0 0 0 0 0 -4.5664 8.9771 0.6983 C 0 0 0 0 0 0 -4.2332 7.8732 -0.2704 C 0 0 0 0 0 0 -3.0415 7.4900 -0.8289 C 0 0 0 0 0 0 -3.2768 6.4185 -1.6898 N 0 0 0 0 0 0 -4.5400 6.1457 -1.7025 N 0 0 0 0 0 0 -5.1541 7.0149 -0.8643 N 0 0 0 0 0 0 -6.5548 6.9539 -0.6665 C 0 0 0 0 0 0 -7.5124 6.5619 -1.6549 C 0 0 0 0 0 0 -8.7181 6.6381 -1.1594 N 0 0 0 0 0 0 -8.5408 7.0794 0.1617 O 0 0 0 0 0 0 -7.1792 7.2755 0.4421 N 0 0 0 0 0 0 -7.2973 6.1793 -2.9855 N 0 0 0 0 0 0 -1.7084 8.1083 -0.5871 C 0 0 0 0 0 0 -1.4688 8.7525 0.4347 O 0 0 0 0 0 0 -0.8699 7.9711 -1.6143 N 0 0 0 0 0 0 0.2238 8.7439 -1.8066 N 0 0 0 0 0 0 0.6698 8.8732 -3.0095 C 0 0 0 0 0 0 0.1083 8.2865 -4.2174 C 0 0 0 0 0 0 -1.1644 8.4412 -4.6553 C 0 0 0 0 0 0 -2.2888 9.2310 -4.1088 C 0 0 0 0 0 0 -3.5920 8.7041 -4.2382 C 0 0 0 0 0 0 -4.7040 9.3847 -3.7049 C 0 0 0 0 0 0 -4.5226 10.6061 -3.0301 C 0 0 0 0 0 0 -3.2286 11.1431 -2.8944 C 0 0 0 0 0 0 -2.1192 10.4608 -3.4316 C 0 0 0 0 0 0 1.8408 9.6569 -3.3216 C 0 0 0 0 0 0 3.0597 9.4246 -2.7846 C 0 0 0 0 0 0 3.4907 8.3452 -1.8759 C 0 0 0 0 0 0 4.3209 8.6726 -0.7837 C 0 0 0 0 0 0 4.7486 7.6772 0.1164 C 0 0 0 0 0 0 4.3503 6.3403 -0.0705 C 0 0 0 0 0 0 3.5262 6.0013 -1.1599 C 0 0 0 0 0 0 3.0989 6.9988 -2.0579 C 0 0 0 0 0 0 -3.2711 5.6745 3.1591 H 0 0 0 0 0 0 -5.0061 5.8896 3.0010 H 0 0 0 0 0 0 -3.9736 5.8751 1.5696 H 0 0 0 0 0 0 -2.8601 8.0226 2.3857 H 0 0 0 0 0 0 -3.8236 7.9538 3.8145 H 0 0 0 0 0 0 -4.6321 10.2004 3.3246 H 0 0 0 0 0 0 -6.0400 10.2996 2.2996 H 0 0 0 0 0 0 -5.8589 8.4517 4.7389 H 0 0 0 0 0 0 -6.7809 9.9351 4.6031 H 0 0 0 0 0 0 -7.2261 8.5452 3.6288 H 0 0 0 0 0 0 -3.7513 9.6985 0.7644 H 0 0 0 0 0 0 -5.4026 9.5425 0.2837 H 0 0 0 0 0 0 -6.3784 5.9565 -3.3408 H 0 0 0 0 0 0 -8.0798 5.8456 -3.5328 H 0 0 0 0 0 0 -1.1978 7.4734 -2.4336 H 0 0 0 0 0 0 0.7810 7.6823 -4.8095 H 0 0 0 0 0 0 -1.4040 7.9241 -5.5747 H 0 0 0 0 0 0 -3.7447 7.7658 -4.7528 H 0 0 0 0 0 0 -5.6964 8.9752 -3.8309 H 0 0 0 0 0 0 -5.3758 11.1445 -2.6428 H 0 0 0 0 0 0 -3.0838 12.0922 -2.3978 H 0 0 0 0 0 0 -1.1408 10.9076 -3.3345 H 0 0 0 0 0 0 1.7211 10.4756 -4.0157 H 0 0 0 0 0 0 3.8523 10.0993 -3.0763 H 0 0 0 0 0 0 4.6317 9.6959 -0.6284 H 0 0 0 0 0 0 5.3853 7.9401 0.9489 H 0 0 0 0 0 0 4.6832 5.5755 0.6166 H 0 0 0 0 0 0 3.2293 4.9737 -1.3116 H 0 0 0 0 0 0 2.4853 6.7157 -2.8993 H 0 0 0 0 0 0 -4.9218 8.5061 2.0685 N 0 3 0 0 0 0 -5.7040 7.8763 1.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 2 67 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 67 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 5 67 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03891143 > 50.0864 > 7.03449e-05 > 1 $$$$ ZINC03892228 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.3562 -0.2855 5.5244 C 0 0 0 0 0 0 5.1948 -0.1529 4.0167 C 0 0 0 0 0 0 4.0687 -0.1445 3.5277 O 0 0 0 0 0 0 6.3292 -0.0267 3.3089 N 0 0 0 0 0 0 6.4793 0.1016 1.9030 C 0 0 0 0 0 0 5.5507 -0.4306 0.9737 C 0 0 0 0 0 0 5.7662 -0.2806 -0.4106 C 0 0 0 0 0 0 6.9108 0.3971 -0.8694 C 0 0 0 0 0 0 7.8547 0.9018 0.0446 C 0 0 0 0 0 0 7.6384 0.7529 1.4281 C 0 0 0 0 0 0 7.1672 0.6181 -2.6311 S 0 0 0 0 0 0 6.6668 -0.5808 -3.3182 O 0 0 0 0 0 0 8.5406 1.0929 -2.8501 O 0 0 0 0 0 0 6.1042 1.9165 -3.0513 N 0 0 1 0 0 0 4.6777 1.6202 -3.2556 C 0 0 0 0 0 0 6.4695 3.2839 -2.6277 C 0 0 0 0 0 0 6.1488 3.6427 -1.1748 C 0 0 0 0 0 0 7.0422 3.9806 -0.4007 O 0 0 0 0 0 0 4.8714 3.5399 -0.7943 N 0 0 0 0 0 0 4.3235 4.0569 0.4522 C 0 0 2 0 0 0 4.9417 3.7084 1.2823 H 0 0 0 0 0 0 2.8844 3.5602 0.6768 C 0 0 0 0 0 0 2.7912 2.0536 0.9573 C 0 0 0 0 0 0 1.0694 1.4902 0.9258 S 0 0 0 0 0 0 1.2766 -0.1922 1.5676 C 0 0 0 0 0 0 4.4181 5.5537 0.3857 C 0 0 0 0 0 0 5.4317 6.2161 0.9667 N 0 0 0 0 0 0 6.2067 5.7612 1.4244 H 0 0 0 0 0 0 5.2871 7.5507 0.6384 C 0 0 0 0 0 0 6.0096 8.7186 0.9378 C 0 0 0 0 0 0 5.5653 9.9479 0.4101 C 0 0 0 0 0 0 4.4157 9.9948 -0.4078 C 0 0 0 0 0 0 3.7026 8.8134 -0.7074 C 0 0 0 0 0 0 4.1269 7.5728 -0.1899 C 0 0 0 0 0 0 3.6049 6.3018 -0.3597 N 0 0 0 0 0 0 5.8210 0.6078 5.9411 H 0 0 0 0 0 0 4.3831 -0.4142 5.9998 H 0 0 0 0 0 0 5.9698 -1.1521 5.7708 H 0 0 0 0 0 0 7.1766 0.0394 3.8505 H 0 0 0 0 0 0 4.6719 -0.9651 1.3043 H 0 0 0 0 0 0 5.0645 -0.6861 -1.1247 H 0 0 0 0 0 0 8.7300 1.4197 -0.3211 H 0 0 0 0 0 0 8.3666 1.1582 2.1157 H 0 0 0 0 0 0 4.5688 0.7906 -3.9560 H 0 0 0 0 0 0 4.1993 1.3319 -2.3200 H 0 0 0 0 0 0 4.1547 2.4781 -3.6791 H 0 0 0 0 0 0 5.9793 4.0080 -3.2788 H 0 0 0 0 0 0 7.5386 3.4312 -2.7890 H 0 0 0 0 0 0 4.2016 3.3170 -1.5110 H 0 0 0 0 0 0 2.2707 3.8203 -0.1869 H 0 0 0 0 0 0 2.4485 4.0968 1.5207 H 0 0 0 0 0 0 3.2291 1.8287 1.9303 H 0 0 0 0 0 0 3.3490 1.4816 0.2163 H 0 0 0 0 0 0 0.3259 -0.7246 1.5413 H 0 0 0 0 0 0 2.0017 -0.7478 0.9730 H 0 0 0 0 0 0 1.6218 -0.1649 2.6009 H 0 0 0 0 0 0 6.8897 8.6778 1.5609 H 0 0 0 0 0 0 6.1063 10.8587 0.6303 H 0 0 0 0 0 0 4.0805 10.9409 -0.8104 H 0 0 0 0 0 0 2.8267 8.8429 -1.3358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 M END > ZINC03892228 > 20_R_19_26_22_21 > -77.539 > 0.000100887 > 1 > 14_S_11_16_15 > 20_R_19_26_22_21 $$$$ ZINC03914355 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 0.1777 8.1900 -2.4581 C 0 0 0 0 0 0 0.3691 6.6868 -2.6878 C 0 0 0 0 0 0 -0.5934 5.8379 -1.8448 C 0 0 0 0 0 0 -0.3978 4.3283 -2.0770 C 0 0 0 0 0 0 -1.3203 3.4466 -1.2243 C 0 0 0 0 0 0 -2.2360 3.9386 -0.5667 O 0 0 0 0 0 0 -1.0530 1.9206 -1.2009 C 0 0 2 0 0 0 -2.3577 1.0982 -1.1918 C 0 0 0 0 0 0 -3.0086 0.8837 0.1792 C 0 0 0 0 0 0 -2.3392 1.2028 1.3839 C 0 0 0 0 0 0 -3.0424 1.1054 2.6124 C 0 0 0 0 0 0 -4.3885 0.6255 2.6579 C 0 0 0 0 0 0 -5.0333 0.2411 1.4432 C 0 0 0 0 0 0 -4.3260 0.3802 0.2138 C 0 0 0 0 0 0 -4.8815 0.0396 -0.9917 O 0 0 0 0 0 0 -6.4444 -0.2889 1.4471 C 0 0 0 0 0 0 -6.9969 -0.6794 0.4157 O 0 0 0 0 0 0 -7.1620 -0.3256 2.7491 C 0 0 0 0 0 0 -8.5083 -0.7639 2.7814 C 0 0 0 0 0 0 -9.2204 -0.8123 3.9938 C 0 0 0 0 0 0 -8.5933 -0.4231 5.1892 C 0 0 0 0 0 0 -7.2556 0.0126 5.1688 C 0 0 0 0 0 0 -6.5295 0.0655 3.9537 C 0 0 0 0 0 0 -5.1168 0.5283 3.9741 C 0 0 0 0 0 0 -4.5676 0.8188 5.0416 O 0 0 0 0 0 0 -2.3954 1.5072 3.7555 O 0 0 0 0 0 0 -0.8945 1.7233 1.3595 C 0 0 2 0 0 0 -0.9688 2.7914 1.5714 H 0 0 0 0 0 0 -0.1894 1.5381 0.0058 C 0 0 0 0 0 0 -0.0707 1.0517 2.3184 O 0 0 0 0 0 0 0.6817 1.8877 3.1386 C 0 0 1 0 0 0 0.0997 2.7653 3.4338 H 0 0 0 0 0 0 1.0542 1.0949 4.3965 C 0 0 0 0 0 0 1.8964 -0.1256 3.9893 C 0 0 1 0 0 0 1.2816 -0.8080 3.3988 H 0 0 0 0 0 0 3.1135 0.3280 3.1718 C 0 0 1 0 0 0 3.6165 -0.5347 2.7293 H 0 0 0 0 0 0 2.7246 1.2984 2.0351 C 0 0 1 0 0 0 2.1903 0.7267 1.2757 H 0 0 0 0 0 0 1.8645 2.3197 2.5328 O 0 0 0 0 0 0 3.9249 1.9652 1.3497 C 0 0 0 0 0 0 4.0184 0.9289 4.0831 O 0 0 0 0 0 0 -0.3028 1.5407 -2.3469 O 0 0 0 0 0 0 -0.8333 8.5047 -2.7194 H 0 0 0 0 0 0 0.3524 8.4576 -1.4156 H 0 0 0 0 0 0 0.8713 8.7689 -3.0688 H 0 0 0 0 0 0 1.4001 6.4171 -2.4548 H 0 0 0 0 0 0 0.2245 6.4655 -3.7463 H 0 0 0 0 0 0 -1.6228 6.1137 -2.0811 H 0 0 0 0 0 0 -0.4510 6.0672 -0.7874 H 0 0 0 0 0 0 0.6330 4.0495 -1.8583 H 0 0 0 0 0 0 -0.5723 4.0933 -3.1265 H 0 0 0 0 0 0 -3.0817 1.5637 -1.8634 H 0 0 0 0 0 0 -2.1710 0.1029 -1.5980 H 0 0 0 0 0 0 -5.7721 -0.2974 -0.9192 H 0 0 0 0 0 0 -9.0095 -1.0665 1.8713 H 0 0 0 0 0 0 -10.2486 -1.1467 4.0056 H 0 0 0 0 0 0 -9.1394 -0.4578 6.1217 H 0 0 0 0 0 0 -6.7921 0.3090 6.1002 H 0 0 0 0 0 0 -2.9732 1.4704 4.5156 H 0 0 0 0 0 0 0.0862 0.4877 -0.0958 H 0 0 0 0 0 0 0.7438 2.1020 -0.0048 H 0 0 0 0 0 0 1.5975 1.7635 5.0666 H 0 0 0 0 0 0 0.1323 0.7981 4.8987 H 0 0 0 0 0 0 4.4608 2.6385 2.0186 H 0 0 0 0 0 0 4.6310 1.2246 0.9726 H 0 0 0 0 0 0 3.5926 2.5602 0.4980 H 0 0 0 0 0 0 4.4393 1.6537 3.6295 H 0 0 0 0 0 0 1.6837 -0.9304 5.8854 H 0 0 0 0 0 0 2.7978 -1.7161 4.9271 H 0 0 0 0 0 0 -0.8359 1.6889 -3.1160 H 0 0 0 0 0 0 2.3983 -0.8269 5.1827 N 0 3 0 0 0 0 3.1500 -0.2220 5.5038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 49 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 51 1 0 0 0 4 52 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 8 54 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 40 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 72 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 43 71 1 0 0 0 69 72 1 0 0 0 70 72 1 0 0 0 72 73 1 0 0 0 M CHG 1 72 1 M END > ZINC03914355 > 7_S_43_5_29_8 > 27_S_30_10_29_28 > 31_R_40_30_33_32 > 34_S_72_36_33_35 > 36_S_42_38_34_37 > 38_S_40_36_41_39 > 46.8502 > 9.10933e-05 > 1 > 7_S_43_5_29_8 > 27_S_30_10_29_28 > 31_R_40_30_33_32 > 34_S_72_36_33_35 > 36_S_42_38_34_37 > 38_S_40_36_41_39 $$$$ ZINC03914448 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.7564 10.4451 -7.0600 C 0 0 0 0 0 0 -5.5297 11.4726 -6.4805 C 0 0 0 0 0 0 -5.4135 11.7576 -5.1053 C 0 0 0 0 0 0 -4.5188 11.0000 -4.3238 C 0 0 0 0 0 0 -3.7305 9.9549 -4.8925 C 0 0 0 0 0 0 -3.8621 9.6911 -6.2711 C 0 0 0 0 0 0 -2.9301 9.3626 -3.9365 N 0 0 0 0 0 0 -3.2525 10.0344 -2.8424 C 0 0 0 0 0 0 -4.1595 11.0306 -2.9771 N 0 0 0 0 0 0 -4.6562 11.9697 -1.9840 C 0 0 0 0 0 0 -3.8869 13.3054 -2.0742 C 0 0 0 0 0 0 -5.7100 14.8916 -1.4730 C 0 0 0 0 0 0 -6.1452 15.9899 -0.4828 C 0 0 0 0 0 0 -5.1473 16.9987 -0.4494 O 0 0 0 0 0 0 -3.8929 16.5230 0.0144 C 0 0 0 0 0 0 -3.3835 15.4457 -0.9620 C 0 0 0 0 0 0 -2.6873 9.7655 -1.6064 N 0 0 0 0 0 0 -1.6114 8.8613 -1.2266 C 0 0 0 0 0 0 -1.9572 7.3847 -1.4715 C 0 0 0 0 0 0 -0.6001 6.3055 -0.9433 S 0 0 0 0 0 0 -1.1622 4.7227 -1.6364 C 0 0 0 0 0 0 -0.1174 3.6675 -1.4025 C 0 0 0 0 0 0 1.2268 3.7664 -1.6645 C 0 0 0 0 0 0 2.0885 2.3127 -1.2503 S 0 0 0 0 0 0 0.5628 1.5984 -0.7269 C 0 0 0 0 0 0 -0.4756 2.4217 -0.8725 N 0 0 0 0 0 0 0.4000 0.3103 -0.2153 N 0 0 0 0 0 0 1.3190 -0.6553 0.0119 C 0 0 0 0 0 0 0.9018 -1.8302 0.4948 N 0 0 0 0 0 0 -4.8511 10.2322 -8.1174 H 0 0 0 0 0 0 -6.2147 12.0373 -7.1014 H 0 0 0 0 0 0 -6.0161 12.5400 -4.6733 H 0 0 0 0 0 0 -3.2706 8.9057 -6.7180 H 0 0 0 0 0 0 -5.7209 12.1062 -2.1731 H 0 0 0 0 0 0 -4.5733 11.5289 -0.9905 H 0 0 0 0 0 0 -2.8322 13.1008 -1.8770 H 0 0 0 0 0 0 -3.9291 13.7004 -3.0919 H 0 0 0 0 0 0 -5.6842 15.3085 -2.4821 H 0 0 0 0 0 0 -6.4645 14.1047 -1.4783 H 0 0 0 0 0 0 -6.3087 15.5831 0.5167 H 0 0 0 0 0 0 -7.0884 16.4350 -0.8025 H 0 0 0 0 0 0 -3.9847 16.1312 1.0290 H 0 0 0 0 0 0 -3.1910 17.3569 0.0576 H 0 0 0 0 0 0 -2.4312 15.0519 -0.6018 H 0 0 0 0 0 0 -3.1851 15.9051 -1.9329 H 0 0 0 0 0 0 -3.0937 10.2418 -0.8210 H 0 0 0 0 0 0 -1.3705 9.0161 -0.1744 H 0 0 0 0 0 0 -0.7188 9.1253 -1.7963 H 0 0 0 0 0 0 -2.1413 7.2112 -2.5322 H 0 0 0 0 0 0 -2.8642 7.1026 -0.9359 H 0 0 0 0 0 0 -1.3463 4.8438 -2.7044 H 0 0 0 0 0 0 -2.1127 4.4498 -1.1762 H 0 0 0 0 0 0 1.7543 4.6210 -2.0673 H 0 0 0 0 0 0 -0.5805 0.1750 -0.0190 H 0 0 0 0 0 0 3.2981 -1.2680 -0.0318 H 0 0 0 0 0 0 -0.0760 -2.0117 0.6866 H 0 0 0 0 0 0 1.5350 -2.5948 0.6885 H 0 0 0 0 0 0 -4.3703 14.3430 -1.1213 N 0 3 0 0 0 0 -4.4523 13.9018 -0.2150 H 0 0 0 0 0 0 2.6323 -0.5278 -0.2085 N 0 3 0 0 0 0 3.0151 0.3379 -0.5704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 58 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 58 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 60 2 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 55 60 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC03914448 > 44.992 > 9.6816e-05 > 1 $$$$ ZINC03914448 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.7153 12.0483 -7.8209 C 0 0 0 0 0 0 -5.3988 12.8792 -6.9087 C 0 0 0 0 0 0 -5.3043 12.6822 -5.5127 C 0 0 0 0 0 0 -4.5041 11.6253 -5.0747 C 0 0 0 0 0 0 -3.8234 10.7863 -5.9965 C 0 0 0 0 0 0 -3.9090 10.9781 -7.3752 C 0 0 0 0 0 0 -3.3788 10.0552 -3.9299 C 0 0 0 0 0 0 -4.1816 11.1455 -3.7907 N 0 0 0 0 0 0 -4.7359 11.8151 -2.5949 C 0 0 0 0 0 0 -3.9254 13.0708 -2.1860 C 0 0 0 0 0 0 -5.7712 14.3908 -1.1413 C 0 0 0 0 0 0 -6.2225 15.1335 0.1339 C 0 0 0 0 0 0 -5.2247 16.0791 0.4820 O 0 0 0 0 0 0 -3.9821 15.4778 0.8091 C 0 0 0 0 0 0 -3.4524 14.7486 -0.4419 C 0 0 0 0 0 0 -2.9008 9.3117 -2.9207 N 0 0 0 0 0 0 -2.0480 8.1368 -3.0756 C 0 0 0 0 0 0 -1.8334 7.3566 -1.7689 C 0 0 0 0 0 0 -0.7587 5.9281 -2.0724 S 0 0 0 0 0 0 -0.6954 5.1527 -0.4259 C 0 0 0 0 0 0 0.2027 3.9445 -0.4592 C 0 0 0 0 0 0 1.4589 3.8614 -1.0077 C 0 0 0 0 0 0 2.1567 2.2771 -0.8226 S 0 0 0 0 0 0 0.6960 1.7665 0.0240 C 0 0 0 0 0 0 -0.2129 2.7396 0.1224 N 0 0 0 0 0 0 0.4609 0.4904 0.5409 N 0 0 0 0 0 0 1.2765 -0.5881 0.5961 C 0 0 0 0 0 0 0.7984 -1.7230 1.1169 N 0 0 0 0 0 0 -4.8193 12.2356 -8.8862 H 0 0 0 0 0 0 -6.0148 13.6838 -7.2968 H 0 0 0 0 0 0 -5.8539 13.3286 -4.8448 H 0 0 0 0 0 0 -3.3980 10.3478 -8.0933 H 0 0 0 0 0 0 -5.7801 12.0507 -2.8027 H 0 0 0 0 0 0 -4.7453 11.0864 -1.7830 H 0 0 0 0 0 0 -2.8914 12.7655 -2.0116 H 0 0 0 0 0 0 -3.8912 13.7872 -3.0092 H 0 0 0 0 0 0 -5.7341 15.0998 -1.9710 H 0 0 0 0 0 0 -6.5255 13.6456 -1.3947 H 0 0 0 0 0 0 -6.3988 14.4418 0.9598 H 0 0 0 0 0 0 -7.1614 15.6592 -0.0458 H 0 0 0 0 0 0 -4.0966 14.7956 1.6535 H 0 0 0 0 0 0 -3.2823 16.2548 1.1201 H 0 0 0 0 0 0 -2.5085 14.2568 -0.1992 H 0 0 0 0 0 0 -3.2301 15.4869 -1.2156 H 0 0 0 0 0 0 -3.2126 9.5123 -1.9818 H 0 0 0 0 0 0 -1.0797 8.4509 -3.4702 H 0 0 0 0 0 0 -2.4884 7.4665 -3.8162 H 0 0 0 0 0 0 -2.7845 7.0003 -1.3700 H 0 0 0 0 0 0 -1.3703 7.9875 -1.0090 H 0 0 0 0 0 0 -1.7069 4.8800 -0.1220 H 0 0 0 0 0 0 -0.3276 5.8784 0.3000 H 0 0 0 0 0 0 2.0089 4.6395 -1.5196 H 0 0 0 0 0 0 -0.4758 0.4674 0.9153 H 0 0 0 0 0 0 3.1307 -1.4338 0.2291 H 0 0 0 0 0 0 -0.1513 -1.8000 1.4606 H 0 0 0 0 0 0 1.3567 -2.5638 1.1940 H 0 0 0 0 0 0 -4.4345 13.7558 -0.9611 N 0 3 0 0 0 0 -4.5338 13.0570 -0.2359 H 0 0 0 0 0 0 2.5451 -0.6105 0.1720 N 0 3 0 0 0 0 2.9787 0.2133 -0.2268 H 0 0 0 0 0 0 -3.1351 9.8318 -5.2429 N 0 3 0 0 0 0 -2.5591 9.0763 -5.5891 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 61 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 61 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 59 2 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 54 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 3 57 1 59 1 61 1 M END > ZINC03914448 > 157.908 > 6.06372e-05 > 1 $$$$ ZINC03914911 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.5110 -1.9657 1.2838 C 0 0 0 0 0 0 -1.1065 -1.5586 1.7480 C 0 0 1 0 0 0 -1.0520 -0.4711 1.6935 H 0 0 0 0 0 0 -0.7774 -1.9895 3.1935 C 0 0 2 0 0 0 -1.4002 -1.4079 3.8767 H 0 0 0 0 0 0 0.7044 -1.7946 3.5264 C 0 0 2 0 0 0 0.9228 -0.7411 3.6093 H 0 0 0 0 0 0 1.5950 -2.3948 2.4204 C 0 0 0 0 0 0 1.1871 -1.7724 1.0723 C 0 0 1 0 0 0 1.7855 -2.1890 0.2577 H 0 0 0 0 0 0 -0.1508 -2.1087 0.8456 O 0 0 0 0 0 0 1.4047 -0.3977 1.1491 O 0 0 0 0 0 0 1.1099 0.3224 -0.0457 C 0 0 0 0 0 0 1.0660 1.8426 0.2331 C 0 0 1 0 0 0 2.0594 2.2100 0.4929 H 0 0 0 0 0 0 0.5146 2.6027 -0.9946 C 0 0 0 0 0 0 -0.9443 3.0375 -0.6690 C 0 0 1 0 0 0 -1.0623 2.7851 0.8219 C 0 0 0 0 0 0 0.0803 2.1892 1.3302 C 0 0 0 0 0 0 0.2190 1.9454 2.7063 C 0 0 0 0 0 0 -0.8895 2.1760 3.5702 C 0 0 0 0 0 0 -2.0684 2.8069 3.0525 C 0 0 0 0 0 0 -2.1567 3.0922 1.6550 C 0 0 0 0 0 0 -3.2768 3.6201 1.0683 O 0 0 0 0 0 0 -3.1913 3.1828 3.9793 C 0 0 0 0 0 0 -4.2879 3.5560 3.5590 O 0 0 0 0 0 0 -2.8976 3.1186 5.4388 C 0 0 0 0 0 0 -3.7694 3.7542 6.3536 C 0 0 0 0 0 0 -3.5170 3.7003 7.7374 C 0 0 0 0 0 0 -2.3943 3.0050 8.2211 C 0 0 0 0 0 0 -1.5245 2.3618 7.3205 C 0 0 0 0 0 0 -1.7666 2.4179 5.9283 C 0 0 0 0 0 0 -0.8587 1.7054 4.9956 C 0 0 0 0 0 0 -0.2029 0.7220 5.3676 O 0 0 0 0 0 0 1.4308 1.5113 3.1598 O 0 0 0 0 0 0 -1.1691 4.5318 -1.0122 C 0 0 0 0 0 0 -0.4764 5.4111 -0.5011 O 0 0 0 0 0 0 -2.2662 4.8984 -2.0060 C 0 0 0 0 0 0 -1.8341 2.1990 -1.3806 O 0 0 0 0 0 0 -1.0648 -3.3595 3.4116 O 0 0 0 0 0 0 -3.2791 -1.5896 1.9603 H 0 0 0 0 0 0 -2.7173 -1.5523 0.2955 H 0 0 0 0 0 0 -2.6230 -3.0470 1.2068 H 0 0 0 0 0 0 1.4769 -3.4772 2.3462 H 0 0 0 0 0 0 2.6509 -2.1843 2.5951 H 0 0 0 0 0 0 0.1424 0.0107 -0.4442 H 0 0 0 0 0 0 1.8545 0.0932 -0.8094 H 0 0 0 0 0 0 1.1460 3.4815 -1.1395 H 0 0 0 0 0 0 0.5916 2.0356 -1.9234 H 0 0 0 0 0 0 -3.9696 3.8315 1.6920 H 0 0 0 0 0 0 -4.6389 4.2919 5.9983 H 0 0 0 0 0 0 -4.1865 4.1937 8.4288 H 0 0 0 0 0 0 -2.2028 2.9659 9.2846 H 0 0 0 0 0 0 -0.6666 1.8288 7.7069 H 0 0 0 0 0 0 2.0499 1.4018 2.4494 H 0 0 0 0 0 0 -3.2452 4.6717 -1.5855 H 0 0 0 0 0 0 -2.2258 5.9629 -2.2350 H 0 0 0 0 0 0 -2.1404 4.3395 -2.9330 H 0 0 0 0 0 0 -2.7047 2.4450 -1.0937 H 0 0 0 0 0 0 1.9409 -2.5034 5.0256 H 0 0 0 0 0 0 0.5302 -1.7991 5.5462 H 0 0 0 0 0 0 -1.6964 -3.6280 2.7512 H 0 0 0 0 0 0 0.9569 -2.3898 4.8460 N 0 3 0 0 0 0 0.4676 -3.2788 4.8171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 63 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 33 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 40 62 1 0 0 0 60 63 1 0 0 0 61 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03914911 > 2_S_11_4_1_3 > 4_S_40_2_6_5 > 6_S_63_4_8_7 > 9_R_11_12_8_10 > 14_S_13_19_16_15 > 17_R_39_36_18_16 > 31.2697 > 7.55127e-05 > 1 > 2_S_11_4_1_3 > 4_S_40_2_6_5 > 6_S_63_4_8_7 > 9_R_11_12_8_10 > 14_S_13_19_16_15 > 17_R_39_36_18_16 $$$$ ZINC03915830 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 1.8472 2.3409 0.4797 C 0 0 0 0 0 0 0.7691 1.2948 0.6600 C 0 0 0 0 0 0 1.0699 -0.0734 0.5816 C 0 0 0 0 0 0 0.0322 -1.0130 0.7498 C 0 0 0 0 0 0 -1.2795 -0.5296 0.9887 C 0 0 0 0 0 0 -2.3795 -1.4053 1.1644 C 0 0 0 0 0 0 -3.6684 -0.8915 1.4004 C 0 0 0 0 0 0 -3.8690 0.4981 1.4623 C 0 0 0 0 0 0 -2.7774 1.3676 1.2869 C 0 0 0 0 0 0 -1.4791 0.8785 1.0493 C 0 0 0 0 0 0 -0.4707 1.7579 0.8878 N 0 0 0 0 0 0 0.3351 -2.5028 0.6707 C 0 0 0 0 0 0 1.7165 -2.7767 0.4594 O 0 0 0 0 0 0 2.1223 -4.0882 0.3597 C 0 0 0 0 0 0 1.2690 -5.2075 0.4928 C 0 0 0 0 0 0 1.7776 -6.5163 0.3793 C 0 0 0 0 0 0 3.1552 -6.7526 0.1243 C 0 0 0 0 0 0 3.9959 -5.6188 -0.0031 C 0 0 0 0 0 0 3.4864 -4.3132 0.1114 C 0 0 0 0 0 0 3.7576 -8.1775 0.0206 C 0 0 1 0 0 0 2.6327 -9.2642 -0.0920 C 0 0 0 0 0 0 3.8530 -10.9413 -1.4632 C 0 0 0 0 0 0 5.1161 -10.0845 -1.6247 C 0 0 0 0 0 0 4.7101 -8.3053 -1.5684 S 0 0 0 0 0 0 3.7823 -8.0523 -2.6761 O 0 0 0 0 0 0 5.9838 -7.5886 -1.4430 O 0 0 0 0 0 0 1.9983 -11.6431 0.0404 C 0 0 0 0 0 0 2.4895 -13.0690 0.2270 C 0 0 0 0 0 0 2.3387 -14.0363 -0.7889 C 0 0 0 0 0 0 2.8189 -15.3353 -0.5611 C 0 0 0 0 0 0 3.4163 -15.6311 0.6763 C 0 0 0 0 0 0 3.5509 -14.7128 1.6522 N 0 0 0 0 0 0 3.0765 -13.4747 1.4442 C 0 0 0 0 0 0 4.7784 -8.3641 1.1919 C 0 0 0 0 0 0 4.1820 -8.9263 2.4746 C 0 0 0 0 0 0 3.7669 -10.0881 2.4391 O 0 0 0 0 0 0 4.1762 -8.1563 3.5722 N 0 0 0 0 0 0 4.0672 -8.8661 4.7950 O 0 0 0 0 0 0 1.9385 2.6056 -0.5735 H 0 0 0 0 0 0 1.6089 3.2455 1.0404 H 0 0 0 0 0 0 2.8107 1.9713 0.8297 H 0 0 0 0 0 0 2.0844 -0.3942 0.3915 H 0 0 0 0 0 0 -2.2603 -2.4757 1.1210 H 0 0 0 0 0 0 -4.5077 -1.5611 1.5337 H 0 0 0 0 0 0 -4.8565 0.8991 1.6426 H 0 0 0 0 0 0 -2.9230 2.4358 1.3318 H 0 0 0 0 0 0 0.0135 -2.9646 1.6054 H 0 0 0 0 0 0 -0.2512 -2.9280 -0.1455 H 0 0 0 0 0 0 0.2130 -5.0869 0.6825 H 0 0 0 0 0 0 1.0566 -7.3089 0.4939 H 0 0 0 0 0 0 5.0546 -5.7155 -0.1951 H 0 0 0 0 0 0 4.1505 -3.4669 0.0026 H 0 0 0 0 0 0 1.9809 -9.2022 0.7794 H 0 0 0 0 0 0 1.9982 -9.0461 -0.9542 H 0 0 0 0 0 0 3.1887 -10.7729 -2.3138 H 0 0 0 0 0 0 4.1547 -11.9877 -1.5137 H 0 0 0 0 0 0 5.5718 -10.2523 -2.6026 H 0 0 0 0 0 0 5.8920 -10.3029 -0.8930 H 0 0 0 0 0 0 1.4537 -11.3730 0.9480 H 0 0 0 0 0 0 1.2755 -11.5996 -0.7769 H 0 0 0 0 0 0 1.8713 -13.7915 -1.7321 H 0 0 0 0 0 0 2.7256 -16.1063 -1.3137 H 0 0 0 0 0 0 3.7966 -16.6205 0.8845 H 0 0 0 0 0 0 3.1976 -12.7766 2.2595 H 0 0 0 0 0 0 5.5498 -9.0778 0.9123 H 0 0 0 0 0 0 5.3339 -7.4483 1.3955 H 0 0 0 0 0 0 4.6763 -7.2839 3.6977 H 0 0 0 0 0 0 3.9117 -8.2030 5.4539 H 0 0 0 0 0 0 3.1077 -10.6753 -0.1984 N 0 3 2 0 0 0 3.7107 -10.8181 0.6091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 69 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 22 69 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 69 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03915830 > 20_S_24_21_17_34 > 69_S_21_22_27_70 > -40.0761 > 6.47154e-05 > 1 > 20_S_24_21_17_34 > 69_S_21_22_27_70 $$$$ ZINC03917353 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.7203 -10.9221 0.7163 C 0 0 0 0 0 0 4.5876 -9.9098 0.7953 C 0 0 0 0 0 0 3.5510 -10.0861 0.1617 O 0 0 0 0 0 0 4.7843 -8.8386 1.5704 N 0 0 0 0 0 0 3.8179 -7.7569 1.7171 C 0 0 0 0 0 0 3.8492 -6.8244 0.4922 C 0 0 1 0 0 0 3.6779 -7.3860 -0.4271 H 0 0 0 0 0 0 2.8725 -5.6546 0.5931 C 0 0 0 0 0 0 3.7317 -4.5228 0.8791 N 0 0 0 0 0 0 5.0702 -4.8663 0.7182 C 0 0 0 0 0 0 6.0699 -4.1577 0.7945 O 0 0 0 0 0 0 5.1056 -6.1721 0.4393 O 0 0 0 0 0 0 3.2156 -3.2252 1.1995 C 0 0 0 0 0 0 4.0016 -2.2376 1.8434 C 0 0 0 0 0 0 3.4606 -0.9757 2.1575 C 0 0 0 0 0 0 2.1243 -0.6648 1.8323 C 0 0 0 0 0 0 1.3269 -1.6525 1.2128 C 0 0 0 0 0 0 1.8668 -2.9153 0.9001 C 0 0 0 0 0 0 1.5796 0.6758 2.1853 C 0 0 0 0 0 0 1.9072 1.2453 3.2246 O 0 0 0 0 0 0 0.6570 1.3030 1.2369 C 0 0 0 0 0 0 0.5116 1.0994 -0.1096 C 0 0 0 0 0 0 -0.4731 1.9176 -0.6386 N 0 0 0 0 0 0 -0.9216 2.6473 0.3769 C 0 0 0 0 0 0 -0.2485 2.3092 1.5828 N 0 0 0 0 0 0 -0.5543 2.9334 2.7644 C 0 0 0 0 0 0 -1.5249 3.9097 2.7981 C 0 0 0 0 0 0 -2.2113 4.2703 1.6172 C 0 0 0 0 0 0 -1.9186 3.6515 0.4260 C 0 0 0 0 0 0 -1.9472 4.7390 4.2998 S 0 0 0 0 0 0 -0.9158 4.0816 5.6416 C 0 0 0 0 0 0 -1.2357 4.7693 6.9723 C 0 0 0 0 0 0 -0.4262 4.2218 7.9922 O 0 0 0 0 0 0 5.9409 -11.3291 1.7029 H 0 0 0 0 0 0 5.4439 -11.7490 0.0613 H 0 0 0 0 0 0 6.6211 -10.4577 0.3154 H 0 0 0 0 0 0 5.6750 -8.7343 2.0315 H 0 0 0 0 0 0 4.0417 -7.2021 2.6288 H 0 0 0 0 0 0 2.8173 -8.1750 1.8453 H 0 0 0 0 0 0 2.1185 -5.8025 1.3674 H 0 0 0 0 0 0 2.3692 -5.5041 -0.3628 H 0 0 0 0 0 0 5.0275 -2.4264 2.1222 H 0 0 0 0 0 0 4.0803 -0.2407 2.6529 H 0 0 0 0 0 0 0.2903 -1.4521 0.9815 H 0 0 0 0 0 0 1.2228 -3.6374 0.4214 H 0 0 0 0 0 0 1.0504 0.4144 -0.7511 H 0 0 0 0 0 0 -0.0011 2.6223 3.6396 H 0 0 0 0 0 0 -2.9759 5.0414 1.6503 H 0 0 0 0 0 0 -2.4346 3.9143 -0.4897 H 0 0 0 0 0 0 -1.0858 3.0079 5.7284 H 0 0 0 0 0 0 0.1353 4.2293 5.3904 H 0 0 0 0 0 0 -1.0540 5.8426 6.8994 H 0 0 0 0 0 0 -2.2870 4.6317 7.2296 H 0 0 0 0 0 0 -0.6212 4.6613 8.8070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03917353 > 6_S_12_8_5_7 > -15.9651 > 8.78285e-05 > 1 > 6_S_12_8_5_7 $$$$ ZINC03917353 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.1169 -9.9332 2.8434 C 0 0 0 0 0 0 4.1402 -8.9386 2.2347 C 0 0 0 0 0 0 3.7881 -9.0480 1.0638 O 0 0 0 0 0 0 3.7011 -7.9539 3.0258 N 0 0 0 0 0 0 2.7891 -6.9087 2.5778 C 0 0 0 0 0 0 3.5292 -5.8686 1.7209 C 0 0 1 0 0 0 4.0892 -6.3512 0.9184 H 0 0 0 0 0 0 2.6297 -4.7846 1.1309 C 0 0 0 0 0 0 3.4134 -3.5833 1.3289 N 0 0 0 0 0 0 4.4391 -3.8104 2.2397 C 0 0 0 0 0 0 5.1992 -2.9982 2.7600 O 0 0 0 0 0 0 4.4339 -5.1178 2.5101 O 0 0 0 0 0 0 3.0874 -2.3308 0.7223 C 0 0 0 0 0 0 4.0644 -1.3260 0.5188 C 0 0 0 0 0 0 3.7253 -0.1038 -0.0920 C 0 0 0 0 0 0 2.3998 0.1458 -0.5017 C 0 0 0 0 0 0 1.4244 -0.8618 -0.3281 C 0 0 0 0 0 0 1.7669 -2.0878 0.2760 C 0 0 0 0 0 0 2.0620 1.4525 -1.1226 C 0 0 0 0 0 0 2.7857 1.9877 -1.9561 O 0 0 0 0 0 0 0.7942 2.1064 -0.7719 C 0 0 0 0 0 0 -0.0085 2.8884 -1.5684 C 0 0 0 0 0 0 -0.9906 2.8350 0.4060 C 0 0 0 0 0 0 0.1354 2.1339 0.4572 N 0 0 0 0 0 0 0.5446 1.5688 1.6535 C 0 0 0 0 0 0 -0.2540 1.7137 2.7674 C 0 0 0 0 0 0 -1.4708 2.4444 2.6779 C 0 0 0 0 0 0 -1.8439 3.0214 1.4801 C 0 0 0 0 0 0 0.2707 0.9669 4.2766 S 0 0 0 0 0 0 -0.6019 1.7681 5.6520 C 0 0 0 0 0 0 -0.0705 1.3033 7.0110 C 0 0 0 0 0 0 -0.8088 1.9641 8.0150 O 0 0 0 0 0 0 6.0243 -9.4271 3.1730 H 0 0 0 0 0 0 4.6664 -10.4423 3.6953 H 0 0 0 0 0 0 5.3975 -10.6871 2.1072 H 0 0 0 0 0 0 4.0572 -7.8982 3.9678 H 0 0 0 0 0 0 2.3328 -6.4355 3.4476 H 0 0 0 0 0 0 1.9765 -7.3579 2.0031 H 0 0 0 0 0 0 1.6895 -4.7039 1.6780 H 0 0 0 0 0 0 2.4154 -4.9719 0.0779 H 0 0 0 0 0 0 5.0934 -1.4807 0.8124 H 0 0 0 0 0 0 4.4932 0.6435 -0.2426 H 0 0 0 0 0 0 0.4084 -0.7059 -0.6608 H 0 0 0 0 0 0 0.9986 -2.8373 0.3963 H 0 0 0 0 0 0 0.1289 3.1691 -2.6089 H 0 0 0 0 0 0 1.4887 1.0332 1.6886 H 0 0 0 0 0 0 -2.1101 2.5570 3.5487 H 0 0 0 0 0 0 -2.7567 3.5995 1.3755 H 0 0 0 0 0 0 -0.4875 2.8495 5.5657 H 0 0 0 0 0 0 -1.6662 1.5410 5.5841 H 0 0 0 0 0 0 -0.1806 0.2235 7.1243 H 0 0 0 0 0 0 0.9895 1.5407 7.1165 H 0 0 0 0 0 0 -0.4848 1.6972 8.8652 H 0 0 0 0 0 0 -1.1200 3.3128 -0.8321 N 0 3 0 0 0 0 -1.8675 3.8995 -1.1862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 45 1 0 0 0 22 54 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 54 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03917353 > 6_S_12_8_5_7 > 39.6751 > 0.00010621 > 1 > 6_S_12_8_5_7 $$$$ ZINC03918518 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.3444 7.2814 -0.9647 C 0 0 0 0 0 0 -3.3400 6.2073 -1.3327 C 0 0 0 0 0 0 -2.3894 6.4448 -2.3455 C 0 0 0 0 0 0 -1.4652 5.4498 -2.7189 C 0 0 0 0 0 0 -1.5202 4.1911 -2.0734 C 0 0 0 0 0 0 -2.4099 3.9757 -0.9983 C 0 0 0 0 0 0 -3.3439 4.9736 -0.6543 C 0 0 0 0 0 0 -2.3418 2.8128 -0.2744 O 0 0 0 0 0 0 -1.0530 2.6673 0.8200 S 0 0 0 0 0 0 -0.8923 1.2406 1.1247 O 0 0 0 0 0 0 0.0720 3.4376 0.2628 O 0 0 0 0 0 0 -1.7369 3.4700 2.2705 C 0 0 0 0 0 0 -3.1426 3.4674 2.4277 C 0 0 0 0 0 0 -3.7361 4.0545 3.5611 C 0 0 0 0 0 0 -2.9260 4.6290 4.5565 C 0 0 0 0 0 0 -1.5243 4.6022 4.4247 C 0 0 0 0 0 0 -0.9162 4.0177 3.2898 C 0 0 0 0 0 0 0.8940 3.9943 3.2602 S 0 0 0 0 0 0 1.3949 4.7471 2.0983 O 0 0 0 0 0 0 1.3482 4.4295 4.5850 O 0 0 0 0 0 0 1.4272 2.2532 3.1198 C 0 0 0 0 0 0 -0.5066 5.8161 -3.6376 O 0 0 0 0 0 0 0.3247 4.8306 -4.2416 C 0 0 0 0 0 0 1.4964 5.5506 -4.9011 C 0 0 0 0 0 0 1.2067 6.5802 -5.9729 C 0 0 0 0 0 0 1.8416 5.2659 -6.3489 C 0 0 0 0 0 0 2.6087 5.8365 -3.8981 C 0 0 0 0 0 0 2.1886 6.8710 -3.0146 O 0 0 0 0 0 0 2.9091 6.8351 -1.8382 N 0 0 0 0 0 0 2.3819 6.1516 -0.8060 C 0 0 0 0 0 0 2.9920 6.0345 0.3703 N 0 0 0 0 0 0 -5.2622 7.1511 -1.5392 H 0 0 0 0 0 0 -4.5961 7.2381 0.0955 H 0 0 0 0 0 0 -3.9510 8.2768 -1.1745 H 0 0 0 0 0 0 -2.3622 7.4038 -2.8448 H 0 0 0 0 0 0 -0.8389 3.3936 -2.3242 H 0 0 0 0 0 0 -4.0613 4.8033 0.1354 H 0 0 0 0 0 0 -3.7756 3.0014 1.6860 H 0 0 0 0 0 0 -4.8122 4.0540 3.6752 H 0 0 0 0 0 0 -3.3785 5.0755 5.4320 H 0 0 0 0 0 0 -0.9151 5.0299 5.2091 H 0 0 0 0 0 0 1.3499 1.8888 2.0997 H 0 0 0 0 0 0 2.4705 2.1954 3.4261 H 0 0 0 0 0 0 0.8348 1.6344 3.7931 H 0 0 0 0 0 0 0.7203 4.1009 -3.5368 H 0 0 0 0 0 0 -0.2535 4.2886 -4.9914 H 0 0 0 0 0 0 0.1669 6.7359 -6.2558 H 0 0 0 0 0 0 1.8321 7.4704 -6.0041 H 0 0 0 0 0 0 2.8895 5.2851 -6.6426 H 0 0 0 0 0 0 1.2241 4.5549 -6.8951 H 0 0 0 0 0 0 2.8565 4.9105 -3.3739 H 0 0 0 0 0 0 3.5100 6.1547 -4.4257 H 0 0 0 0 0 0 3.7507 7.3981 -1.8280 H 0 0 0 0 0 0 0.8222 4.8489 -0.3570 H 0 0 0 0 0 0 3.8813 6.4561 0.5907 H 0 0 0 0 0 0 2.4866 5.5551 1.1323 H 0 0 0 0 0 0 1.2049 5.5658 -0.9845 N 0 3 0 0 0 0 0.7005 5.7964 -1.8383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 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 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 57 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03918518 > -59.2853 > 4.93583e-05 > 1 $$$$ ZINC03918550 3D Structure written by MMmdl. 66 67 0 0 1 0 999 V2000 -1.1484 -6.8794 9.9936 C 0 0 0 0 0 0 -0.7996 -5.5798 9.2636 C 0 0 0 0 0 0 -1.0516 -4.4811 10.1231 O 0 0 0 0 0 0 -0.8141 -3.2373 9.6861 C 0 0 0 0 0 0 -0.3877 -2.9427 8.5682 O 0 0 0 0 0 0 -1.1460 -2.1785 10.7442 C 0 0 0 0 0 0 -0.8212 -0.7127 10.3588 C 0 0 2 0 0 0 0.2239 -0.6956 10.0445 H 0 0 0 0 0 0 -0.9142 0.2050 11.5805 C 0 0 0 0 0 0 0.1640 1.0387 11.9377 C 0 0 0 0 0 0 0.0475 1.8550 13.0752 C 0 0 0 0 0 0 -1.1475 1.8124 13.8126 C 0 0 0 0 0 0 -2.1859 1.0219 13.4846 N 0 0 0 0 0 0 -2.0732 0.2530 12.3847 C 0 0 0 0 0 0 -1.5762 -0.2950 9.1680 N 0 0 0 0 0 0 -2.3229 0.7889 8.9001 C 0 0 0 0 0 0 -2.5443 1.7282 9.6623 O 0 0 0 0 0 0 -2.9082 0.7238 7.4698 C 0 0 0 0 0 0 -2.7833 -0.2968 6.7815 O 0 0 0 0 0 0 -3.6664 1.9846 6.9860 C 0 0 2 0 0 0 -3.1714 2.8789 7.3707 H 0 0 0 0 0 0 -5.1386 1.9642 7.4332 C 0 0 0 0 0 0 -5.8826 1.2997 6.2828 C 0 0 0 0 0 0 -5.0789 1.6868 5.0382 C 0 0 0 0 0 0 -3.7386 2.0330 5.5195 N 0 0 0 0 0 0 -2.6885 2.3709 4.7420 C 0 0 0 0 0 0 -1.5961 2.6798 5.2181 O 0 0 0 0 0 0 -2.8692 2.3677 3.2152 C 0 0 0 0 0 0 -1.5848 2.7640 2.4574 C 0 0 0 0 0 0 -1.7436 2.7475 0.9303 C 0 0 0 0 0 0 -0.4394 3.1406 0.2178 C 0 0 0 0 0 0 -0.5863 3.1235 -1.2475 N 0 0 0 0 0 0 0.3713 3.4201 -2.1381 C 0 0 0 0 0 0 1.5935 3.7716 -1.7394 N 0 0 0 0 0 0 -0.5477 -6.9959 10.8960 H 0 0 0 0 0 0 -2.1989 -6.8964 10.2845 H 0 0 0 0 0 0 -0.9643 -7.7441 9.3559 H 0 0 0 0 0 0 -1.3977 -5.4855 8.3560 H 0 0 0 0 0 0 0.2502 -5.5850 8.9664 H 0 0 0 0 0 0 -0.5827 -2.4430 11.6395 H 0 0 0 0 0 0 -2.1998 -2.2766 11.0041 H 0 0 0 0 0 0 1.0714 1.0538 11.3521 H 0 0 0 0 0 0 0.8534 2.5066 13.3780 H 0 0 0 0 0 0 -1.2703 2.4257 14.6930 H 0 0 0 0 0 0 -2.9321 -0.3571 12.1473 H 0 0 0 0 0 0 -1.5228 -0.9283 8.3751 H 0 0 0 0 0 0 -5.3012 1.4583 8.3869 H 0 0 0 0 0 0 -5.4917 2.9894 7.5538 H 0 0 0 0 0 0 -5.8561 0.2162 6.4127 H 0 0 0 0 0 0 -6.9300 1.5987 6.2241 H 0 0 0 0 0 0 -5.5258 2.5570 4.5550 H 0 0 0 0 0 0 -5.0565 0.8669 4.3189 H 0 0 0 0 0 0 -3.6775 3.0534 2.9602 H 0 0 0 0 0 0 -3.1815 1.3687 2.9097 H 0 0 0 0 0 0 -0.7785 2.0862 2.7449 H 0 0 0 0 0 0 -1.2725 3.7591 2.7803 H 0 0 0 0 0 0 -2.5447 3.4317 0.6454 H 0 0 0 0 0 0 -2.0547 1.7507 0.6132 H 0 0 0 0 0 0 0.3594 2.4531 0.5011 H 0 0 0 0 0 0 -0.1325 4.1399 0.5311 H 0 0 0 0 0 0 -1.5058 2.8576 -1.5734 H 0 0 0 0 0 0 0.7941 3.5795 -4.1450 H 0 0 0 0 0 0 1.8165 3.8187 -0.7545 H 0 0 0 0 0 0 2.3379 4.0016 -2.3829 H 0 0 0 0 0 0 0.1019 3.3641 -3.4405 N 0 3 0 0 0 0 -0.8137 3.1014 -3.7812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 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 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 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 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 65 2 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03918550 > 7_R_15_9_6_8 > 20_S_25_18_22_21 > -26.078 > 8.70897e-05 > 1 > 7_R_15_9_6_8 > 20_S_25_18_22_21 $$$$ ZINC03918633 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 7.9996 7.8696 0.7781 C 0 0 0 0 0 0 7.0940 6.7414 0.2625 C 0 0 0 0 0 0 5.8807 6.4275 1.1785 C 0 0 2 0 0 0 5.3799 7.3720 1.4046 H 0 0 0 0 0 0 6.3710 5.8516 2.5276 C 0 0 0 0 0 0 4.8484 5.5037 0.4622 C 0 0 1 0 0 0 5.3327 4.5639 0.1916 H 0 0 0 0 0 0 3.6036 5.2029 1.3008 C 0 0 0 0 0 0 2.6265 5.9411 1.1933 O 0 0 0 0 0 0 3.6486 4.0801 2.1077 N 0 0 0 0 0 0 2.6302 3.8060 3.4308 S 0 0 0 0 0 0 2.7110 5.0158 4.2569 O 0 0 0 0 0 0 3.0652 2.5142 3.9759 O 0 0 0 0 0 0 1.0276 3.6425 2.9332 O 0 0 0 0 0 0 0.7093 2.4443 2.2430 C 0 0 0 0 0 0 0.4559 2.7681 0.7679 C 0 0 2 0 0 0 -0.2082 3.6299 0.6715 H 0 0 0 0 0 0 -0.0813 1.5871 -0.0524 C 0 0 2 0 0 0 0.3810 0.6573 0.2850 H 0 0 0 0 0 0 0.3731 1.8984 -1.4808 C 0 0 2 0 0 0 0.7395 0.9929 -1.9648 H 0 0 0 0 0 0 1.4614 2.9762 -1.2832 C 0 0 1 0 0 0 1.0909 3.9475 -1.6173 H 0 0 0 0 0 0 1.6817 3.0567 0.1179 O 0 0 0 0 0 0 2.8052 2.7337 -1.9039 C 0 0 0 0 0 0 3.6683 3.7290 -2.1527 N 0 0 0 0 0 0 4.8913 3.2839 -2.6741 C 0 0 0 0 0 0 4.9633 1.9176 -2.7497 C 0 0 0 0 0 0 3.4979 1.1449 -2.2117 S 0 0 0 0 0 0 5.9182 4.2739 -2.9853 C 0 0 0 0 0 0 5.5869 5.4399 -3.7098 C 0 0 0 0 0 0 6.5665 6.4190 -3.9665 C 0 0 0 0 0 0 7.8833 6.2337 -3.5038 C 0 0 0 0 0 0 8.2225 5.0659 -2.7940 C 0 0 0 0 0 0 7.2426 4.0869 -2.5373 C 0 0 0 0 0 0 -0.7153 2.4148 -2.2340 O 0 0 0 0 0 0 -1.4915 1.4816 0.0204 O 0 0 0 0 0 0 7.4369 8.7835 0.9729 H 0 0 0 0 0 0 8.5210 7.5959 1.6955 H 0 0 0 0 0 0 8.7686 8.1124 0.0432 H 0 0 0 0 0 0 7.6950 5.8419 0.1159 H 0 0 0 0 0 0 6.7695 7.0433 -0.7325 H 0 0 0 0 0 0 6.8743 4.8920 2.4021 H 0 0 0 0 0 0 7.0745 6.5217 3.0218 H 0 0 0 0 0 0 5.5590 5.7145 3.2430 H 0 0 0 0 0 0 4.4074 3.4063 2.1180 H 0 0 0 0 0 0 -0.1987 2.0406 2.6921 H 0 0 0 0 0 0 1.4716 1.6714 2.3418 H 0 0 0 0 0 0 5.7885 1.3137 -3.1034 H 0 0 0 0 0 0 4.5838 5.5733 -4.0925 H 0 0 0 0 0 0 6.3183 7.3014 -4.5414 H 0 0 0 0 0 0 8.6417 6.9758 -3.7158 H 0 0 0 0 0 0 9.2402 4.9166 -2.4588 H 0 0 0 0 0 0 7.5145 3.1911 -1.9962 H 0 0 0 0 0 0 -1.3678 1.7260 -2.2891 H 0 0 0 0 0 0 -1.8551 2.2788 -0.3453 H 0 0 0 0 0 0 3.6421 6.7947 -0.4995 H 0 0 0 0 0 0 5.0976 6.5565 -1.3032 H 0 0 0 0 0 0 4.3545 6.1289 -0.7748 N 0 3 0 0 0 0 3.9109 5.3974 -1.3280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 59 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 57 59 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03918633 > 3_S_6_2_5_4 > 6_S_59_8_3_7 > 16_R_24_18_15_17 > 18_R_37_20_16_19 > 20_R_36_22_18_21 > 22_R_24_25_20_23 > -70.4321 > 0.000112787 > 1 > 3_S_6_2_5_4 > 6_S_59_8_3_7 > 16_R_24_18_15_17 > 18_R_37_20_16_19 > 20_R_36_22_18_21 > 22_R_24_25_20_23 $$$$ ZINC03919155 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 8.9731 5.6697 3.4095 C 0 0 0 0 0 0 8.4040 5.0714 2.1205 C 0 0 0 0 0 0 6.9894 5.0273 2.2115 O 0 0 0 0 0 0 6.2844 4.5371 1.1838 C 0 0 0 0 0 0 6.7494 4.0733 0.1426 O 0 0 0 0 0 0 4.7778 4.5522 1.4314 C 0 0 0 0 0 0 4.2152 3.2001 1.9184 C 0 0 1 0 0 0 4.7506 2.9199 2.8280 H 0 0 0 0 0 0 2.7408 3.3673 2.3006 C 0 0 0 0 0 0 1.7151 3.2258 1.3379 C 0 0 0 0 0 0 0.3727 3.4765 1.6824 C 0 0 0 0 0 0 0.0431 3.8786 2.9909 C 0 0 0 0 0 0 1.0578 4.0153 3.9581 C 0 0 0 0 0 0 2.3998 3.7574 3.6141 C 0 0 0 0 0 0 4.4956 2.1328 0.9490 N 0 0 0 0 0 0 4.0370 0.8773 0.9630 C 0 0 0 0 0 0 3.3923 0.4067 1.9027 O 0 0 0 0 0 0 4.3277 0.0201 -0.2785 C 0 0 0 0 0 0 3.2154 -0.9073 -0.4858 N 0 0 0 0 0 0 1.9835 -0.5233 -0.8222 C 0 0 0 0 0 0 1.6340 0.5912 -1.2163 O 0 0 0 0 0 0 1.0298 -1.6787 -0.5291 C 0 0 2 0 0 0 2.0361 -2.7241 -0.4300 N 0 0 0 0 0 0 3.2659 -2.2253 -0.2720 C 0 0 0 0 0 0 4.2556 -2.8872 0.0165 O 0 0 0 0 0 0 0.0364 -1.9551 -1.6725 C 0 0 0 0 0 0 0.3539 -1.3510 0.8178 C 0 0 0 0 0 0 -0.4813 -0.2131 0.9282 C 0 0 0 0 0 0 -0.9353 0.2286 2.1851 C 0 0 0 0 0 0 -0.5837 -0.4803 3.3522 C 0 0 0 0 0 0 0.1668 -1.6693 3.2467 C 0 0 0 0 0 0 0.6316 -2.1005 1.9889 C 0 0 0 0 0 0 -0.9491 0.0434 4.6616 C 0 0 0 0 0 0 -0.6970 1.3174 4.9578 N 0 0 0 0 0 0 10.0614 5.7167 3.3664 H 0 0 0 0 0 0 8.6022 6.6823 3.5695 H 0 0 0 0 0 0 8.6992 5.0688 4.2767 H 0 0 0 0 0 0 8.7980 4.0656 1.9664 H 0 0 0 0 0 0 8.7018 5.6753 1.2618 H 0 0 0 0 0 0 4.2765 4.8607 0.5139 H 0 0 0 0 0 0 4.5656 5.3247 2.1710 H 0 0 0 0 0 0 1.9573 2.9463 0.3216 H 0 0 0 0 0 0 -0.3964 3.3892 0.9279 H 0 0 0 0 0 0 -0.9827 4.1116 3.2404 H 0 0 0 0 0 0 0.8171 4.3536 4.9562 H 0 0 0 0 0 0 3.1758 3.8940 4.3544 H 0 0 0 0 0 0 5.0629 2.4022 0.1557 H 0 0 0 0 0 0 5.2708 -0.5092 -0.1324 H 0 0 0 0 0 0 4.4459 0.6508 -1.1609 H 0 0 0 0 0 0 1.8302 -3.7063 -0.3455 H 0 0 0 0 0 0 0.5548 -2.1526 -2.6120 H 0 0 0 0 0 0 -0.5908 -2.8187 -1.4516 H 0 0 0 0 0 0 -0.6230 -1.1038 -1.8454 H 0 0 0 0 0 0 -0.7108 0.3784 0.0513 H 0 0 0 0 0 0 -1.5220 1.1350 2.2461 H 0 0 0 0 0 0 0.4539 -2.2215 4.1312 H 0 0 0 0 0 0 1.2628 -2.9772 1.9539 H 0 0 0 0 0 0 -1.7737 -0.4344 6.4974 H 0 0 0 0 0 0 -0.1500 1.8516 4.2857 H 0 0 0 0 0 0 -0.9181 1.7449 5.8424 H 0 0 0 0 0 0 -1.5238 -0.7438 5.5710 N 0 3 0 0 0 0 -1.7496 -1.6929 5.3032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 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 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 61 2 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 58 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03919155 > 7_S_15_9_6_8 > 22_S_23_20_27_26 > -69.1539 > 9.61729e-05 > 1 > 7_S_15_9_6_8 > 22_S_23_20_27_26 $$$$ ZINC03919845 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.4002 6.4008 -9.3114 C 0 0 0 0 0 0 -0.4350 5.6386 -7.6626 S 0 0 0 0 0 0 0.6987 6.1295 -6.8694 O 0 0 0 0 0 0 -0.7025 4.2000 -7.7844 O 0 0 0 0 0 0 -1.8351 6.3061 -6.9305 N 0 0 0 0 0 0 -2.3972 5.9551 -5.7677 C 0 0 0 0 0 0 -1.6733 5.2924 -4.7575 C 0 0 0 0 0 0 -2.3102 4.8985 -3.5646 C 0 0 0 0 0 0 -3.6824 5.1894 -3.3820 C 0 0 0 0 0 0 -4.4027 5.8706 -4.3853 C 0 0 0 0 0 0 -3.7599 6.2507 -5.5804 C 0 0 0 0 0 0 -4.4417 6.8936 -6.5762 O 0 0 0 0 0 0 -1.5010 4.1430 -2.5269 C 0 0 2 0 0 0 -0.5120 4.6047 -2.4769 H 0 0 0 0 0 0 -1.3670 2.6570 -2.8965 C 0 0 0 0 0 0 -0.7074 0.4602 -1.9061 C 0 0 0 0 0 0 -0.1522 -0.1796 -0.6279 C 0 0 0 0 0 0 -0.8951 0.3829 0.4426 O 0 0 0 0 0 0 -0.5763 0.0091 1.7286 C 0 0 0 0 0 0 0.4261 -0.9401 2.0645 C 0 0 0 0 0 0 0.6925 -1.2629 3.4139 C 0 0 0 0 0 0 -0.0298 -0.6553 4.4648 C 0 0 0 0 0 0 -1.0261 0.2871 4.0977 C 0 0 0 0 0 0 -1.3062 0.6245 2.7640 C 0 0 0 0 0 0 -1.6342 0.7885 5.2320 O 0 0 0 0 0 0 -1.0340 0.1581 6.2861 C 0 0 0 0 0 0 -0.0528 -0.7126 5.8964 C 0 0 0 0 0 0 0.7584 -1.5087 6.8740 C 0 0 0 0 0 0 0.6352 -0.9218 8.3013 C 0 0 0 0 0 0 -0.8161 -0.5246 8.6741 C 0 0 0 0 0 0 -1.4452 0.4787 7.6807 C 0 0 0 0 0 0 -2.0579 4.1905 -1.2277 O 0 0 0 0 0 0 -0.3289 7.4819 -9.2085 H 0 0 0 0 0 0 0.4794 6.0314 -9.8362 H 0 0 0 0 0 0 -1.2938 6.1199 -9.8645 H 0 0 0 0 0 0 -2.5198 6.7413 -7.5335 H 0 0 0 0 0 0 -0.6256 5.0741 -4.9063 H 0 0 0 0 0 0 -4.1991 4.8886 -2.4812 H 0 0 0 0 0 0 -5.4505 6.0862 -4.2329 H 0 0 0 0 0 0 -5.3447 7.0805 -6.3652 H 0 0 0 0 0 0 -0.8078 2.5344 -3.8261 H 0 0 0 0 0 0 -2.3597 2.2326 -3.0603 H 0 0 0 0 0 0 -0.1233 0.1457 -2.7726 H 0 0 0 0 0 0 -1.7296 0.1111 -2.0637 H 0 0 0 0 0 0 -0.2734 -1.2639 -0.6620 H 0 0 0 0 0 0 0.9104 0.0456 -0.5192 H 0 0 0 0 0 0 1.0130 -1.4510 1.3156 H 0 0 0 0 0 0 1.4542 -1.9872 3.6628 H 0 0 0 0 0 0 -2.0819 1.3455 2.5599 H 0 0 0 0 0 0 0.4074 -2.5414 6.8789 H 0 0 0 0 0 0 1.8063 -1.5427 6.5740 H 0 0 0 0 0 0 1.2593 -0.0295 8.3689 H 0 0 0 0 0 0 1.0385 -1.6264 9.0299 H 0 0 0 0 0 0 -0.8645 -0.1301 9.6895 H 0 0 0 0 0 0 -1.4188 -1.4337 8.6732 H 0 0 0 0 0 0 -1.1121 1.4884 7.9222 H 0 0 0 0 0 0 -2.5319 0.4770 7.7716 H 0 0 0 0 0 0 -2.2291 5.1021 -1.0139 H 0 0 0 0 0 0 -0.7053 1.9368 -1.7922 N 0 3 0 0 0 0 -1.2348 2.2065 -0.9659 H 0 0 0 0 0 0 0.2307 2.2923 -1.6695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03919845 > 13_R_32_15_8_14 > -60.2587 > 6.72783e-05 > 1 > 13_R_32_15_8_14 $$$$ ZINC03919972 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.0285 -8.4458 -2.6176 C 0 0 0 0 0 0 0.8680 -7.3595 -2.9806 O 0 0 0 0 0 0 0.3197 -6.0963 -3.0098 C 0 0 0 0 0 0 1.1716 -5.0402 -3.3853 C 0 0 0 0 0 0 0.6983 -3.7159 -3.4433 C 0 0 0 0 0 0 -0.6406 -3.4220 -3.1163 C 0 0 0 0 0 0 -1.5056 -4.4789 -2.7487 C 0 0 0 0 0 0 -1.0292 -5.8031 -2.6930 C 0 0 0 0 0 0 -1.0542 -2.0681 -3.2062 N 0 0 0 0 0 0 -2.1616 -1.4707 -2.6352 C 0 0 0 0 0 0 -3.0014 -1.9874 -1.8996 O 0 0 0 0 0 0 -2.1331 -0.1738 -2.9450 O 0 0 0 0 0 0 -3.2203 0.7015 -2.6317 C 0 0 2 0 0 0 -4.1002 0.2737 -3.1145 H 0 0 0 0 0 0 -2.9404 2.0075 -3.3198 C 0 0 0 0 0 0 -3.3781 3.2157 -2.8524 C 0 0 0 0 0 0 -3.0112 4.3052 -3.6969 C 0 0 0 0 0 0 -2.3011 3.9032 -4.7993 C 0 0 0 0 0 0 -2.0628 2.1755 -4.8189 S 0 0 0 0 0 0 -4.1232 3.2846 -1.5563 C 0 0 0 0 0 0 -4.5449 2.0000 -0.9629 N 0 0 1 0 0 0 -3.5829 0.8750 -1.1144 C 0 0 2 0 0 0 -4.1141 -0.0287 -0.8183 H 0 0 0 0 0 0 -2.3535 0.9770 -0.1924 C 0 0 0 0 0 0 -1.7891 2.0569 -0.0132 O 0 0 0 0 0 0 -1.9702 -0.1617 0.4089 N 0 0 0 0 0 0 -0.5914 -0.2311 0.7401 O 0 0 0 0 0 0 -5.5635 2.0387 0.4259 S 0 0 0 0 0 0 -6.6421 2.9918 0.1300 O 0 0 0 0 0 0 -5.8704 0.6432 0.7732 O 0 0 0 0 0 0 -4.5455 2.7430 1.7287 C 0 0 0 0 0 0 -3.9277 1.9017 2.6737 C 0 0 0 0 0 0 -3.1290 2.4586 3.6928 C 0 0 0 0 0 0 -2.9566 3.8639 3.7806 C 0 0 0 0 0 0 -3.6024 4.6929 2.8401 C 0 0 0 0 0 0 -4.3978 4.1396 1.8176 C 0 0 0 0 0 0 -2.1964 4.4922 4.7414 O 0 0 0 0 0 0 -1.4615 3.6841 5.6487 C 0 0 0 0 0 0 -0.3592 -8.3290 -1.6048 H 0 0 0 0 0 0 -0.8040 -8.5562 -3.3138 H 0 0 0 0 0 0 0.6050 -9.3704 -2.6448 H 0 0 0 0 0 0 2.2014 -5.2517 -3.6330 H 0 0 0 0 0 0 1.3782 -2.9291 -3.7355 H 0 0 0 0 0 0 -2.5444 -4.3022 -2.5146 H 0 0 0 0 0 0 -1.7239 -6.5774 -2.4072 H 0 0 0 0 0 0 -0.4509 -1.4267 -3.6975 H 0 0 0 0 0 0 -3.2716 5.3287 -3.4673 H 0 0 0 0 0 0 -1.8980 4.5115 -5.5967 H 0 0 0 0 0 0 -3.5124 3.8214 -0.8304 H 0 0 0 0 0 0 -5.0137 3.8998 -1.6926 H 0 0 0 0 0 0 -2.3103 -1.0667 0.0999 H 0 0 0 0 0 0 -0.5201 -0.9879 1.3022 H 0 0 0 0 0 0 -4.0622 0.8325 2.6083 H 0 0 0 0 0 0 -2.6600 1.7866 4.3947 H 0 0 0 0 0 0 -3.4826 5.7645 2.9063 H 0 0 0 0 0 0 -4.8963 4.7782 1.1036 H 0 0 0 0 0 0 -2.1237 3.0808 6.2710 H 0 0 0 0 0 0 -0.7615 3.0313 5.1251 H 0 0 0 0 0 0 -0.8806 4.3251 6.3117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 37 38 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 38 59 1 0 0 0 M END > ZINC03919972 > 13_S_12_15_22_14 > 22_S_21_24_13_23 > -18.4488 > 5.62357e-05 > 1 > 13_S_12_15_22_14 > 21_S_28_22_20 > 22_S_21_24_13_23 $$$$ ZINC03921673 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 18.2383 7.7979 5.1407 C 0 0 0 0 0 0 16.9656 7.3771 5.7859 C 0 0 0 0 0 0 16.7552 7.1447 7.0813 N 0 0 0 0 0 0 15.4308 6.7856 7.1836 N 0 0 0 0 0 0 14.9354 6.8265 5.9420 C 0 0 0 0 0 0 15.8627 7.1945 5.0157 O 0 0 0 0 0 0 13.5717 6.5314 5.5007 C 0 0 0 0 0 0 12.5884 6.1678 6.4449 C 0 0 0 0 0 0 11.2722 5.8805 6.0340 C 0 0 0 0 0 0 10.9107 5.9511 4.6696 C 0 0 0 0 0 0 11.8972 6.3194 3.7268 C 0 0 0 0 0 0 13.2146 6.6055 4.1367 C 0 0 0 0 0 0 9.6450 5.6760 4.2729 N 0 0 0 0 0 0 8.9891 6.3835 3.1704 C 0 0 0 0 0 0 7.5760 6.8582 3.5563 C 0 0 0 0 0 0 6.7848 5.7484 4.1059 N 0 0 0 0 0 0 7.4387 5.1265 5.2664 C 0 0 0 0 0 0 8.8328 4.6142 4.8685 C 0 0 0 0 0 0 5.6488 5.3092 3.5131 C 0 0 0 0 0 0 5.1979 5.8354 2.4927 O 0 0 0 0 0 0 4.8932 4.1181 4.1287 C 0 0 0 0 0 0 3.6933 3.8784 3.3984 O 0 0 0 0 0 0 2.8750 2.8461 3.7891 C 0 0 0 0 0 0 3.1600 1.9442 4.8435 C 0 0 0 0 0 0 2.2506 0.9150 5.1536 C 0 0 0 0 0 0 1.0668 0.7900 4.4087 C 0 0 0 0 0 0 0.7504 1.6774 3.3416 C 0 0 0 0 0 0 1.6787 2.7046 3.0617 C 0 0 0 0 0 0 -0.5125 1.2789 2.7762 C 0 0 0 0 0 0 -0.9376 0.1949 3.5039 C 0 0 0 0 0 0 0.0111 -0.0945 4.4716 N 0 0 0 0 0 0 -0.0808 -0.8467 5.1420 H 0 0 0 0 0 0 -1.2186 1.9270 1.6265 C 0 0 0 0 0 0 -0.4594 1.7139 0.3059 C 0 0 0 0 0 0 18.5481 7.0529 4.4085 H 0 0 0 0 0 0 18.1021 8.7554 4.6390 H 0 0 0 0 0 0 19.0226 7.9019 5.8906 H 0 0 0 0 0 0 12.8443 6.1134 7.4937 H 0 0 0 0 0 0 10.5414 5.6270 6.7866 H 0 0 0 0 0 0 11.6595 6.3699 2.6749 H 0 0 0 0 0 0 13.9513 6.8795 3.3958 H 0 0 0 0 0 0 8.9373 5.7195 2.3063 H 0 0 0 0 0 0 9.5733 7.2519 2.8630 H 0 0 0 0 0 0 7.1063 7.3314 2.6925 H 0 0 0 0 0 0 7.6473 7.6389 4.3148 H 0 0 0 0 0 0 7.5370 5.8774 6.0520 H 0 0 0 0 0 0 6.8733 4.3103 5.7121 H 0 0 0 0 0 0 8.7333 3.8129 4.1346 H 0 0 0 0 0 0 9.3248 4.1618 5.7295 H 0 0 0 0 0 0 4.6490 4.3437 5.1678 H 0 0 0 0 0 0 5.5361 3.2376 4.0928 H 0 0 0 0 0 0 4.0654 2.0217 5.4272 H 0 0 0 0 0 0 2.4670 0.2296 5.9596 H 0 0 0 0 0 0 1.4811 3.4162 2.2777 H 0 0 0 0 0 0 -1.8393 -0.3995 3.4220 H 0 0 0 0 0 0 -1.3237 2.9936 1.8331 H 0 0 0 0 0 0 -2.2333 1.5331 1.5479 H 0 0 0 0 0 0 -0.3814 0.6468 0.0887 H 0 0 0 0 0 0 0.5616 2.0907 0.3894 H 0 0 0 0 0 0 -1.1611 3.3884 -0.6464 H 0 0 0 0 0 0 -0.5910 2.2339 -1.6698 H 0 0 0 0 0 0 -1.1201 2.3943 -0.8235 N 0 3 0 0 0 0 -2.0566 2.0355 -0.9445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 62 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03921673 > 32.5054 > 9.5361e-05 > 1 $$$$ ZINC03921685 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 12.6151 6.1708 6.4112 C 0 0 0 0 0 0 11.2639 5.9530 6.0782 C 0 0 0 0 0 0 10.8281 6.0445 4.7381 C 0 0 0 0 0 0 11.7782 6.3628 3.7428 C 0 0 0 0 0 0 13.1285 6.5788 4.0805 C 0 0 0 0 0 0 13.5685 6.4859 5.4187 C 0 0 0 0 0 0 14.9840 6.7132 5.7703 C 0 0 0 0 0 0 15.6265 5.9454 6.7619 C 0 0 0 0 0 0 16.9762 6.1972 7.0604 C 0 0 0 0 0 0 17.7001 7.1485 6.4444 N 0 0 0 0 0 0 17.0931 7.8870 5.4984 C 0 0 0 0 0 0 15.7496 7.7068 5.1284 C 0 0 0 0 0 0 9.5288 5.8361 4.4150 N 0 0 0 0 0 0 8.8664 6.5527 3.3216 C 0 0 0 0 0 0 7.4506 7.0162 3.7092 C 0 0 0 0 0 0 6.6685 5.8945 4.2448 N 0 0 0 0 0 0 7.3189 5.2825 5.4114 C 0 0 0 0 0 0 8.7200 4.7791 5.0255 C 0 0 0 0 0 0 5.5549 5.4311 3.6288 C 0 0 0 0 0 0 5.1110 5.9512 2.6023 O 0 0 0 0 0 0 4.8180 4.2181 4.2239 C 0 0 0 0 0 0 3.6446 3.9463 3.4627 O 0 0 0 0 0 0 2.8523 2.8829 3.8222 C 0 0 0 0 0 0 3.1344 1.9876 4.8829 C 0 0 0 0 0 0 2.2536 0.9241 5.1583 C 0 0 0 0 0 0 1.1014 0.7588 4.3728 C 0 0 0 0 0 0 0.7888 1.6388 3.2985 C 0 0 0 0 0 0 1.6873 2.7009 3.0541 C 0 0 0 0 0 0 -0.4383 1.1964 2.6886 C 0 0 0 0 0 0 -0.8474 0.0941 3.3977 C 0 0 0 0 0 0 0.0777 -0.1644 4.3965 N 0 0 0 0 0 0 -0.0091 -0.9226 5.0606 H 0 0 0 0 0 0 -1.1281 1.8231 1.5174 C 0 0 0 0 0 0 -0.3167 1.6444 0.2229 C 0 0 0 0 0 0 12.9182 6.1093 7.4458 H 0 0 0 0 0 0 10.5644 5.7394 6.8717 H 0 0 0 0 0 0 11.4877 6.4271 2.7051 H 0 0 0 0 0 0 13.8362 6.8066 3.2973 H 0 0 0 0 0 0 15.1032 5.1596 7.2851 H 0 0 0 0 0 0 17.4882 5.6165 7.8136 H 0 0 0 0 0 0 17.6954 8.6464 5.0220 H 0 0 0 0 0 0 15.3173 8.3398 4.3684 H 0 0 0 0 0 0 8.8193 5.8991 2.4492 H 0 0 0 0 0 0 9.4476 7.4277 3.0268 H 0 0 0 0 0 0 6.9783 7.4947 2.8497 H 0 0 0 0 0 0 7.5158 7.7898 4.4753 H 0 0 0 0 0 0 7.4070 6.0376 6.1941 H 0 0 0 0 0 0 6.7548 4.4657 5.8578 H 0 0 0 0 0 0 8.6309 3.9651 4.3044 H 0 0 0 0 0 0 9.2101 4.3457 5.8970 H 0 0 0 0 0 0 4.5415 4.4344 5.2568 H 0 0 0 0 0 0 5.4865 3.3563 4.2031 H 0 0 0 0 0 0 4.0156 2.0962 5.4977 H 0 0 0 0 0 0 2.4674 0.2435 5.9691 H 0 0 0 0 0 0 1.4903 3.4083 2.2661 H 0 0 0 0 0 0 -1.7231 -0.5330 3.2828 H 0 0 0 0 0 0 -1.2798 2.8842 1.7237 H 0 0 0 0 0 0 -2.1241 1.3923 1.4025 H 0 0 0 0 0 0 -0.1918 0.5819 0.0050 H 0 0 0 0 0 0 0.6861 2.0583 0.3427 H 0 0 0 0 0 0 -0.3998 2.1681 -1.7545 H 0 0 0 0 0 0 -1.8809 1.9122 -1.0808 H 0 0 0 0 0 0 -0.9632 2.3048 -0.9264 N 0 3 0 0 0 0 -1.0471 3.2960 -0.7477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 63 1 0 0 0 61 63 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03921685 > -1.19691 > 6.40465e-05 > 1 $$$$ ZINC03923324 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.2261 5.0636 -3.1234 C 0 0 0 0 0 0 -0.2005 5.0902 -1.6697 N 0 0 0 0 0 0 -0.5724 6.1556 -0.8526 C 0 0 0 0 0 0 -1.0597 7.4507 -1.1045 C 0 0 0 0 0 0 -1.3429 8.3002 -0.0163 C 0 0 0 0 0 0 -1.1385 7.8521 1.3055 C 0 0 0 0 0 0 -0.6500 6.5513 1.5518 C 0 0 0 0 0 0 -0.3607 5.6866 0.4777 C 0 0 0 0 0 0 0.1167 4.3854 0.4790 N 0 0 0 0 0 0 0.1829 4.1046 -0.8271 C 0 0 0 0 0 0 0.6625 2.7687 -1.3198 C 0 0 0 0 0 0 1.2009 0.7210 0.0225 C 0 0 0 0 0 0 0.7514 -0.1264 1.2308 C 0 0 0 0 0 0 -0.3288 -1.0883 0.9076 N 0 0 1 0 0 0 -0.2784 -2.2663 1.7983 C 0 0 0 0 0 0 -1.9175 -0.4329 0.6641 S 0 0 0 0 0 0 -2.3302 0.1027 1.9654 O 0 0 0 0 0 0 -1.8160 0.4725 -0.4916 O 0 0 0 0 0 0 -2.9396 -1.8385 0.2155 C 0 0 0 0 0 0 -3.8553 -2.3639 1.1463 C 0 0 0 0 0 0 -4.6262 -3.4917 0.8034 C 0 0 0 0 0 0 -4.4835 -4.0970 -0.4666 C 0 0 0 0 0 0 -3.5784 -3.5451 -1.4002 C 0 0 0 0 0 0 -2.8020 -2.4191 -1.0593 C 0 0 0 0 0 0 -5.1926 -5.1854 -0.8139 N 0 0 0 0 0 0 -5.7326 -6.4843 0.1790 S 0 0 0 0 0 0 -5.7634 -7.6477 -0.7130 O 0 0 0 0 0 0 -4.9005 -6.4612 1.3883 O 0 0 0 0 0 0 -7.4349 -6.0064 0.6003 C 0 0 0 0 0 0 -1.0474 4.4353 -3.4705 H 0 0 0 0 0 0 -0.3714 6.0698 -3.5187 H 0 0 0 0 0 0 0.7173 4.6807 -3.5140 H 0 0 0 0 0 0 -1.2180 7.7975 -2.1146 H 0 0 0 0 0 0 -1.7185 9.3009 -0.1920 H 0 0 0 0 0 0 -1.3588 8.5124 2.1345 H 0 0 0 0 0 0 -0.4975 6.2175 2.5669 H 0 0 0 0 0 0 1.7337 2.8209 -1.5196 H 0 0 0 0 0 0 0.1309 2.4478 -2.2166 H 0 0 0 0 0 0 1.2200 0.1112 -0.8827 H 0 0 0 0 0 0 2.2219 1.0684 0.1908 H 0 0 0 0 0 0 1.6287 -0.6792 1.5726 H 0 0 0 0 0 0 0.4499 0.4966 2.0762 H 0 0 0 0 0 0 -0.5834 -1.9944 2.8109 H 0 0 0 0 0 0 -0.9426 -3.0562 1.4470 H 0 0 0 0 0 0 0.7228 -2.6974 1.8387 H 0 0 0 0 0 0 -3.9564 -1.9116 2.1225 H 0 0 0 0 0 0 -5.3139 -3.8943 1.5330 H 0 0 0 0 0 0 -3.4605 -3.9896 -2.3785 H 0 0 0 0 0 0 -2.0984 -2.0049 -1.7658 H 0 0 0 0 0 0 -5.0331 -5.5182 -1.7526 H 0 0 0 0 0 0 -8.0169 -5.9093 -0.3134 H 0 0 0 0 0 0 -7.8623 -6.7935 1.2195 H 0 0 0 0 0 0 -7.4279 -5.0707 1.1524 H 0 0 0 0 0 0 0.3437 1.9040 -0.1717 N 0 3 0 0 0 0 -0.6205 1.5847 -0.2762 H 0 0 0 0 0 0 0.3627 2.5535 0.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 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 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03923324 > -87.9627 > 0.000110109 > 1 > 14_R_16_13_15 $$$$ ZINC03923324 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.1457 5.0631 0.4095 C 0 0 0 0 0 0 -0.0155 4.5370 -0.3249 N 0 0 0 0 0 0 -1.2632 5.1181 -0.0744 C 0 0 0 0 0 0 -1.6601 6.1440 0.7785 C 0 0 0 0 0 0 -3.0309 6.4845 0.7732 C 0 0 0 0 0 0 -3.9510 5.8085 -0.0575 C 0 0 0 0 0 0 -3.5385 4.7633 -0.9165 C 0 0 0 0 0 0 -2.1818 4.4402 -0.9051 C 0 0 0 0 0 0 -0.1245 3.5658 -1.2740 C 0 0 0 0 0 0 0.9865 2.7070 -1.7941 C 0 0 0 0 0 0 1.9276 0.4510 -1.2837 C 0 0 0 0 0 0 1.6539 -0.7214 -0.3213 C 0 0 0 0 0 0 0.2858 -1.2849 -0.4352 N 0 0 1 0 0 0 0.1366 -2.4764 0.4278 C 0 0 0 0 0 0 -1.0707 -0.2035 -0.4897 S 0 0 0 0 0 0 -0.8876 0.6973 0.6561 O 0 0 0 0 0 0 -1.0669 0.4228 -1.8208 O 0 0 0 0 0 0 -2.5329 -1.2260 -0.2855 C 0 0 0 0 0 0 -3.1708 -1.2918 0.9675 C 0 0 0 0 0 0 -4.2786 -2.1447 1.1373 C 0 0 0 0 0 0 -4.7437 -2.9357 0.0623 C 0 0 0 0 0 0 -4.1203 -2.8302 -1.2005 C 0 0 0 0 0 0 -3.0110 -1.9784 -1.3755 C 0 0 0 0 0 0 -5.7642 -3.7942 0.2227 N 0 0 0 0 0 0 -5.9914 -4.9206 1.5064 S 0 0 0 0 0 0 -6.3646 -6.1708 0.8387 O 0 0 0 0 0 0 -4.8005 -4.8252 2.3603 O 0 0 0 0 0 0 -7.4301 -4.2545 2.3936 C 0 0 0 0 0 0 1.2306 6.1382 0.2360 H 0 0 0 0 0 0 1.0171 4.8810 1.4784 H 0 0 0 0 0 0 2.0654 4.5868 0.0711 H 0 0 0 0 0 0 -0.9625 6.6707 1.4166 H 0 0 0 0 0 0 -3.3836 7.2837 1.4181 H 0 0 0 0 0 0 -4.9951 6.1051 -0.0328 H 0 0 0 0 0 0 -4.2611 4.2624 -1.5479 H 0 0 0 0 0 0 1.8471 3.3233 -2.0593 H 0 0 0 0 0 0 0.6497 2.2208 -2.7112 H 0 0 0 0 0 0 1.5383 0.1986 -2.2722 H 0 0 0 0 0 0 3.0038 0.5855 -1.4084 H 0 0 0 0 0 0 2.3674 -1.5155 -0.5542 H 0 0 0 0 0 0 1.8506 -0.4364 0.7147 H 0 0 0 0 0 0 -0.0397 -2.1851 1.4651 H 0 0 0 0 0 0 -0.6969 -3.0990 0.0998 H 0 0 0 0 0 0 1.0244 -3.1105 0.3959 H 0 0 0 0 0 0 -2.7996 -0.7157 1.8025 H 0 0 0 0 0 0 -4.7497 -2.2143 2.1082 H 0 0 0 0 0 0 -4.4665 -3.4259 -2.0343 H 0 0 0 0 0 0 -2.5131 -1.9232 -2.3328 H 0 0 0 0 0 0 -6.0771 -4.2289 -0.6331 H 0 0 0 0 0 0 -8.2852 -4.2198 1.7220 H 0 0 0 0 0 0 -7.6538 -4.9255 3.2223 H 0 0 0 0 0 0 -7.1986 -3.2652 2.7781 H 0 0 0 0 0 0 1.3604 1.7172 -0.7629 N 0 3 0 0 0 0 0.5025 1.4682 -0.2746 H 0 0 0 0 0 0 1.9703 2.1393 -0.0774 H 0 0 0 0 0 0 -1.4452 3.4832 -1.6120 N 0 3 0 0 0 0 -1.8175 2.8125 -2.2775 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 9 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 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 56 1 0 0 0 9 10 1 0 0 0 9 56 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 53 1 56 1 M END > ZINC03923324 > -1.49778 > 7.23605e-05 > 1 > 13_R_15_12_14 $$$$ ZINC03923719 3D Structure written by MMmdl. 62 63 0 0 1 0 999 V2000 -1.8072 5.1175 4.9362 C 0 0 0 0 0 0 -3.2578 5.4493 4.5293 C 0 0 0 0 0 0 -3.5339 5.0141 3.0954 C 0 0 0 0 0 0 -2.9488 5.4735 2.1149 O 0 0 0 0 0 0 -4.4894 4.0804 3.0996 N 0 0 0 0 0 0 -4.9066 3.8205 4.3488 C 0 0 0 0 0 0 -5.7724 3.0043 4.6621 O 0 0 0 0 0 0 -4.2198 4.5924 5.2111 N 0 0 0 0 0 0 -4.3937 4.5874 6.6623 C 0 0 0 0 0 0 -5.0141 3.4237 1.8971 C 0 0 0 0 0 0 -4.3261 2.0713 1.6374 C 0 0 0 0 0 0 -4.8634 1.3775 0.3726 C 0 0 0 0 0 0 -4.3019 -0.0462 0.1372 C 0 0 1 0 0 0 -4.5097 -0.6255 1.0384 H 0 0 0 0 0 0 -5.0082 -0.7250 -1.0537 C 0 0 0 0 0 0 -4.8001 -2.5473 -1.0320 S 0 0 0 0 0 0 -3.9256 -2.9336 0.0854 O 0 0 0 0 0 0 -6.1299 -3.1455 -1.1841 O 0 0 0 0 0 0 -3.9621 -2.8782 -2.4789 N 0 0 2 0 0 0 -2.5932 -2.4209 -2.7081 C 0 0 0 0 0 0 -2.1011 -2.9506 -4.0553 C 0 0 0 0 0 0 -3.0043 -2.4978 -5.0571 O 0 0 0 0 0 0 -2.7610 -2.8559 -6.3648 C 0 0 0 0 0 0 -1.6710 -3.6596 -6.7845 C 0 0 0 0 0 0 -1.5024 -3.9764 -8.1470 C 0 0 0 0 0 0 -2.4162 -3.4965 -9.1038 C 0 0 0 0 0 0 -3.5005 -2.6979 -8.6958 C 0 0 0 0 0 0 -3.6683 -2.3819 -7.3337 C 0 0 0 0 0 0 -2.7857 -0.0264 -0.1140 C 0 0 0 0 0 0 -2.3285 0.7073 -0.9895 O 0 0 0 0 0 0 -2.0417 -0.8812 0.6029 N 0 0 0 0 0 0 -0.8032 -1.2426 0.0068 O 0 0 0 0 0 0 -3.5837 6.9444 4.7251 C 0 0 0 0 0 0 -1.0952 5.7043 4.3538 H 0 0 0 0 0 0 -1.6244 5.3341 5.9884 H 0 0 0 0 0 0 -1.5728 4.0650 4.7699 H 0 0 0 0 0 0 -5.4213 4.8474 6.9203 H 0 0 0 0 0 0 -4.1873 3.5945 7.0641 H 0 0 0 0 0 0 -3.7315 5.2968 7.1578 H 0 0 0 0 0 0 -4.8870 4.0766 1.0311 H 0 0 0 0 0 0 -6.0909 3.2808 2.0064 H 0 0 0 0 0 0 -4.4732 1.4172 2.4985 H 0 0 0 0 0 0 -3.2501 2.2290 1.5440 H 0 0 0 0 0 0 -4.6583 2.0050 -0.4969 H 0 0 0 0 0 0 -5.9497 1.3199 0.4504 H 0 0 0 0 0 0 -6.0812 -0.5482 -1.0176 H 0 0 0 0 0 0 -4.6510 -0.3349 -2.0061 H 0 0 0 0 0 0 -4.5506 -2.9433 -3.3096 H 0 0 0 0 0 0 -2.5606 -1.3320 -2.7082 H 0 0 0 0 0 0 -1.9514 -2.7702 -1.8992 H 0 0 0 0 0 0 -1.0940 -2.5785 -4.2500 H 0 0 0 0 0 0 -2.0649 -4.0413 -4.0352 H 0 0 0 0 0 0 -0.9491 -4.0467 -6.0823 H 0 0 0 0 0 0 -0.6691 -4.5895 -8.4583 H 0 0 0 0 0 0 -2.2855 -3.7401 -10.1485 H 0 0 0 0 0 0 -4.2043 -2.3265 -9.4263 H 0 0 0 0 0 0 -4.5020 -1.7675 -7.0269 H 0 0 0 0 0 0 -2.4879 -1.6990 1.0075 H 0 0 0 0 0 0 -0.3336 -1.6833 0.6987 H 0 0 0 0 0 0 -4.6020 7.1793 4.4116 H 0 0 0 0 0 0 -3.4818 7.2456 5.7675 H 0 0 0 0 0 0 -2.9105 7.5703 4.1374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC03923719 > 13_R_15_29_12_14 > -42.0777 > 9.03803e-05 > 1 > 13_R_15_29_12_14 > 19_S_16_20_48 $$$$ ZINC03923780 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.0524 -1.8800 5.9840 C 0 0 0 0 0 0 -9.7056 -2.5266 5.7334 C 0 0 0 0 0 0 -9.5808 -3.5479 4.7670 C 0 0 0 0 0 0 -8.3284 -4.1512 4.5363 C 0 0 0 0 0 0 -7.2056 -3.7310 5.2751 C 0 0 0 0 0 0 -7.3239 -2.7174 6.2453 C 0 0 0 0 0 0 -8.5767 -2.1143 6.4738 C 0 0 0 0 0 0 -5.6075 -4.4751 4.9501 S 0 0 0 0 0 0 -5.8115 -5.8192 4.3876 O 0 0 0 0 0 0 -4.7053 -4.2412 6.0866 O 0 0 0 0 0 0 -4.9699 -3.5228 3.6476 N 0 0 0 0 0 0 -4.1003 -4.1961 2.6894 C 0 0 0 0 0 0 -4.8646 -4.7262 1.4463 C 0 0 1 0 0 0 -5.7149 -5.2921 1.8274 H 0 0 0 0 0 0 -5.4215 -3.6091 0.6244 N 0 0 1 0 0 0 -6.4571 -2.7993 1.2918 C 0 0 0 0 0 0 -5.9323 -1.7922 2.3044 C 0 0 0 0 0 0 -5.2292 -2.2184 3.4551 C 0 0 0 0 0 0 -4.7707 -1.2686 4.3909 C 0 0 0 0 0 0 -5.0209 0.1019 4.1908 C 0 0 0 0 0 0 -5.7295 0.5279 3.0518 C 0 0 0 0 0 0 -6.1856 -0.4172 2.1130 C 0 0 0 0 0 0 -4.5332 -2.8662 -0.6784 S 0 0 0 0 0 0 -5.3163 -1.7012 -1.1158 O 0 0 0 0 0 0 -4.2101 -3.9181 -1.6503 O 0 0 0 0 0 0 -3.0143 -2.2737 0.0722 C 0 0 0 0 0 0 -1.8553 -3.0715 0.0342 C 0 0 0 0 0 0 -0.6748 -2.6145 0.6520 C 0 0 0 0 0 0 -0.6361 -1.3620 1.2992 C 0 0 0 0 0 0 -1.8041 -0.5574 1.3110 C 0 0 0 0 0 0 -2.9860 -1.0116 0.6930 C 0 0 0 0 0 0 0.5580 -1.0008 1.8817 O 0 0 0 0 0 0 0.6186 0.2351 2.5783 C 0 0 0 0 0 0 -4.0549 -5.8075 0.6994 C 0 0 0 0 0 0 -2.9005 -6.0665 1.0410 O 0 0 0 0 0 0 -4.6686 -6.4120 -0.3296 N 0 0 0 0 0 0 -3.8049 -7.0992 -1.2265 O 0 0 0 0 0 0 -11.5837 -2.4111 6.7742 H 0 0 0 0 0 0 -10.9345 -0.8397 6.2893 H 0 0 0 0 0 0 -11.6685 -1.8972 5.0845 H 0 0 0 0 0 0 -10.4433 -3.8739 4.2031 H 0 0 0 0 0 0 -8.2209 -4.9352 3.8012 H 0 0 0 0 0 0 -6.4519 -2.4071 6.8026 H 0 0 0 0 0 0 -8.6657 -1.3362 7.2186 H 0 0 0 0 0 0 -3.2795 -3.5385 2.4110 H 0 0 0 0 0 0 -3.6201 -5.0232 3.2174 H 0 0 0 0 0 0 -7.0580 -2.2905 0.5372 H 0 0 0 0 0 0 -7.1566 -3.4592 1.8051 H 0 0 0 0 0 0 -4.2197 -1.5915 5.2636 H 0 0 0 0 0 0 -4.6673 0.8248 4.9115 H 0 0 0 0 0 0 -5.9231 1.5801 2.8973 H 0 0 0 0 0 0 -6.7253 -0.0807 1.2388 H 0 0 0 0 0 0 -1.8774 -4.0361 -0.4537 H 0 0 0 0 0 0 0.2102 -3.2344 0.6341 H 0 0 0 0 0 0 -1.8210 0.4110 1.7866 H 0 0 0 0 0 0 -3.8738 -0.3986 0.6960 H 0 0 0 0 0 0 1.6166 0.3629 2.9972 H 0 0 0 0 0 0 0.4310 1.0778 1.9116 H 0 0 0 0 0 0 -0.0919 0.2620 3.4056 H 0 0 0 0 0 0 -5.3926 -5.9220 -0.8390 H 0 0 0 0 0 0 -4.3872 -7.5640 -1.8067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03923780 > 13_R_15_34_12_14 > -8.32293 > 8.90514e-05 > 1 > 13_R_15_34_12_14 > 15_R_23_13_16 $$$$ ZINC03923917 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.3216 7.0334 2.7376 C 0 0 0 0 0 0 -13.8275 5.7270 2.5017 O 0 0 0 0 0 0 -13.3297 5.0186 3.5286 C 0 0 0 0 0 0 -13.2798 5.4514 4.6802 O 0 0 0 0 0 0 -12.8906 3.7527 3.1088 N 0 0 0 0 0 0 -12.3439 2.7955 4.0777 C 0 0 0 0 0 0 -10.9729 2.2604 3.6164 C 0 0 0 0 0 0 -10.9813 1.6374 2.1892 C 0 0 0 0 0 0 -11.5933 2.7233 1.2543 C 0 0 0 0 0 0 -12.9633 3.2549 1.7240 C 0 0 0 0 0 0 -9.5121 1.2645 1.8326 C 0 0 0 0 0 0 -9.1284 1.2310 0.0366 S 0 0 0 0 0 0 -8.8819 2.6175 -0.3812 O 0 0 0 0 0 0 -10.1669 0.4467 -0.6493 O 0 0 0 0 0 0 -7.5820 0.3352 -0.0584 C 0 0 0 0 0 0 -7.5969 -1.0709 -0.0970 C 0 0 0 0 0 0 -6.3785 -1.7774 -0.1305 C 0 0 0 0 0 0 -5.1451 -1.0926 -0.1188 C 0 0 0 0 0 0 -5.1451 0.3258 -0.0686 C 0 0 0 0 0 0 -6.3621 1.0364 -0.0332 C 0 0 0 0 0 0 -4.0086 -1.8688 -0.1548 O 0 0 0 0 0 0 -2.7413 -1.2199 -0.1718 C 0 0 0 0 0 0 -1.5769 -2.1996 -0.2226 C 0 0 0 0 0 0 -1.8238 -3.5871 -0.2431 C 0 0 0 0 0 0 -0.7381 -4.4726 -0.2893 C 0 0 0 0 0 0 0.5410 -4.0627 -0.3150 N 0 0 0 0 0 0 0.8011 -2.7411 -0.2960 C 0 0 0 0 0 0 -0.2291 -1.7597 -0.2496 C 0 0 0 0 0 0 0.1080 -0.3839 -0.2316 C 0 0 0 0 0 0 1.4559 0.0194 -0.2593 C 0 0 0 0 0 0 2.4762 -0.9459 -0.3050 C 0 0 0 0 0 0 2.1419 -2.3122 -0.3229 C 0 0 0 0 0 0 -11.8046 0.3175 2.1789 C 0 0 0 0 0 0 -11.9470 -0.3213 3.2218 O 0 0 0 0 0 0 -12.2524 -0.1296 0.9956 N 0 0 0 0 0 0 -12.4414 -1.5365 0.9205 O 0 0 0 0 0 0 -14.6865 7.4670 1.8067 H 0 0 0 0 0 0 -15.1461 7.0134 3.4516 H 0 0 0 0 0 0 -13.5364 7.6802 3.1312 H 0 0 0 0 0 0 -13.0567 1.9790 4.1996 H 0 0 0 0 0 0 -12.2328 3.2361 5.0700 H 0 0 0 0 0 0 -10.6063 1.5396 4.3496 H 0 0 0 0 0 0 -10.2664 3.0908 3.6494 H 0 0 0 0 0 0 -10.9043 3.5670 1.1907 H 0 0 0 0 0 0 -11.7014 2.3663 0.2305 H 0 0 0 0 0 0 -13.7128 2.4635 1.6886 H 0 0 0 0 0 0 -13.2983 4.0021 1.0048 H 0 0 0 0 0 0 -9.2638 0.2801 2.2331 H 0 0 0 0 0 0 -8.8030 1.9615 2.2732 H 0 0 0 0 0 0 -8.5400 -1.5991 -0.1048 H 0 0 0 0 0 0 -6.3877 -2.8575 -0.1658 H 0 0 0 0 0 0 -4.2281 0.8948 -0.0559 H 0 0 0 0 0 0 -6.3669 2.1165 0.0055 H 0 0 0 0 0 0 -2.6329 -0.6088 0.7257 H 0 0 0 0 0 0 -2.6779 -0.5678 -1.0445 H 0 0 0 0 0 0 -2.8315 -3.9775 -0.2242 H 0 0 0 0 0 0 -0.9004 -5.5407 -0.3059 H 0 0 0 0 0 0 -0.6508 0.3817 -0.1970 H 0 0 0 0 0 0 1.7099 1.0712 -0.2457 H 0 0 0 0 0 0 3.5130 -0.6415 -0.3265 H 0 0 0 0 0 0 2.9195 -3.0592 -0.3581 H 0 0 0 0 0 0 -11.7910 0.2008 0.1483 H 0 0 0 0 0 0 -12.8977 -1.6636 0.1027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03923917 > -24.2376 > 6.79562e-05 > 1 $$$$ ZINC03923950 3D Structure written by MMmdl. 78 79 0 0 1 0 999 V2000 -0.5673 -4.2785 -0.1861 C 0 0 0 0 0 0 -1.2869 -3.1499 -0.9405 C 0 0 0 0 0 0 -2.1921 -3.7439 -2.0323 C 0 0 0 0 0 0 -2.0257 -2.2240 0.0584 C 0 0 0 0 0 0 -2.6434 -0.9266 -0.5487 C 0 0 2 0 0 0 -2.0090 -0.6727 -1.4001 H 0 0 0 0 0 0 -2.5926 0.2803 0.4572 C 0 0 2 0 0 0 -1.7193 0.1298 1.0915 H 0 0 0 0 0 0 -3.8099 0.3744 1.4172 C 0 0 0 0 0 0 -3.6232 1.3776 2.5401 C 0 0 0 0 0 0 -4.2842 2.5465 2.6186 C 0 0 0 0 0 0 -4.1453 3.5607 3.6768 C 0 0 0 0 0 0 -3.3706 3.3463 4.8411 C 0 0 0 0 0 0 -3.2534 4.3544 5.8181 C 0 0 0 0 0 0 -3.9050 5.5889 5.6410 C 0 0 0 0 0 0 -4.6749 5.8135 4.4851 C 0 0 0 0 0 0 -4.7922 4.8045 3.5095 C 0 0 0 0 0 0 -2.3146 1.6148 -0.2707 C 0 0 0 0 0 0 -2.8102 1.8213 -1.3811 O 0 0 0 0 0 0 -1.4692 2.4743 0.3176 N 0 0 0 0 0 0 -0.7210 3.2815 -0.5782 O 0 0 0 0 0 0 -4.0617 -1.1575 -1.1244 C 0 0 0 0 0 0 -4.7104 -2.1653 -0.8467 O 0 0 0 0 0 0 -4.5328 -0.2227 -1.9613 N 0 0 0 0 0 0 -5.8955 -0.1834 -2.3530 N 0 0 0 0 0 0 -6.7838 0.5976 -1.4795 C 0 0 0 0 0 0 -6.3931 2.0908 -1.3906 C 0 0 0 0 0 0 -6.3789 2.7770 -2.7670 C 0 0 0 0 0 0 -7.3177 2.8385 -0.4189 C 0 0 0 0 0 0 -6.3191 -0.8634 -3.4448 C 0 0 0 0 0 0 -7.4878 -0.8230 -3.8222 O 0 0 0 0 0 0 -5.3579 -1.7506 -4.2667 C 0 0 0 0 0 0 -5.4818 -1.4342 -5.7756 C 0 0 0 0 0 0 -4.6653 -2.4161 -6.6303 C 0 0 0 0 0 0 -4.8853 -4.1742 -4.9147 C 0 0 0 0 0 0 -5.7048 -3.2359 -4.0183 C 0 0 0 0 0 0 -1.2750 -4.9188 0.3425 H 0 0 0 0 0 0 0.0063 -4.9098 -0.8656 H 0 0 0 0 0 0 0.1322 -3.8821 0.5510 H 0 0 0 0 0 0 -0.5142 -2.5599 -1.4364 H 0 0 0 0 0 0 -3.0367 -4.2785 -1.5951 H 0 0 0 0 0 0 -2.5835 -2.9700 -2.6901 H 0 0 0 0 0 0 -1.6408 -4.4472 -2.6571 H 0 0 0 0 0 0 -1.2984 -1.9509 0.8224 H 0 0 0 0 0 0 -2.7804 -2.7930 0.6046 H 0 0 0 0 0 0 -4.7130 0.6409 0.8675 H 0 0 0 0 0 0 -4.0055 -0.5985 1.8706 H 0 0 0 0 0 0 -2.9049 1.1003 3.2970 H 0 0 0 0 0 0 -4.9941 2.7834 1.8382 H 0 0 0 0 0 0 -2.8650 2.4089 5.0124 H 0 0 0 0 0 0 -2.6653 4.1797 6.7076 H 0 0 0 0 0 0 -3.8165 6.3615 6.3917 H 0 0 0 0 0 0 -5.1770 6.7604 4.3471 H 0 0 0 0 0 0 -5.3861 4.9956 2.6273 H 0 0 0 0 0 0 -0.9233 2.2508 1.1380 H 0 0 0 0 0 0 -0.3761 3.9783 -0.0388 H 0 0 0 0 0 0 -4.0575 0.6705 -2.0939 H 0 0 0 0 0 0 -7.8247 0.5209 -1.8001 H 0 0 0 0 0 0 -6.7612 0.1476 -0.4858 H 0 0 0 0 0 0 -5.3878 2.1638 -0.9772 H 0 0 0 0 0 0 -6.1203 3.8326 -2.6768 H 0 0 0 0 0 0 -5.6456 2.3248 -3.4347 H 0 0 0 0 0 0 -7.3540 2.7139 -3.2515 H 0 0 0 0 0 0 -7.2989 2.3859 0.5732 H 0 0 0 0 0 0 -7.0138 3.8800 -0.3073 H 0 0 0 0 0 0 -8.3515 2.8313 -0.7668 H 0 0 0 0 0 0 -4.3187 -1.5844 -3.9890 H 0 0 0 0 0 0 -6.5272 -1.4642 -6.0907 H 0 0 0 0 0 0 -5.1463 -0.4123 -5.9643 H 0 0 0 0 0 0 -3.5984 -2.2889 -6.4365 H 0 0 0 0 0 0 -4.8193 -2.2069 -7.6903 H 0 0 0 0 0 0 -3.8277 -4.1221 -4.6493 H 0 0 0 0 0 0 -5.1975 -5.2080 -4.7576 H 0 0 0 0 0 0 -5.5264 -3.4875 -2.9710 H 0 0 0 0 0 0 -6.7713 -3.4067 -4.1819 H 0 0 0 0 0 0 -5.0614 -3.8133 -6.3397 N 0 3 0 0 0 0 -4.5163 -4.4429 -6.9131 H 0 0 0 0 0 0 -6.0378 -3.9261 -6.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 33 69 1 0 0 0 34 70 1 0 0 0 34 71 1 0 0 0 34 76 1 0 0 0 35 36 1 0 0 0 35 72 1 0 0 0 35 73 1 0 0 0 35 76 1 0 0 0 36 74 1 0 0 0 36 75 1 0 0 0 76 77 1 0 0 0 76 78 1 0 0 0 M CHG 1 76 1 M END > ZINC03923950 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 19.197 > 6.60348e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 $$$$ ZINC03924186 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.0888 -4.2382 12.2177 C 0 0 0 0 0 0 -6.2669 -4.0493 10.7705 C 0 0 0 0 0 0 -6.4112 -3.8814 9.5696 C 0 0 0 0 0 0 -6.5744 -3.6871 8.1214 C 0 0 0 0 0 0 -6.3997 -2.3111 7.8161 O 0 0 0 0 0 0 -6.4624 -1.9253 6.4956 C 0 0 0 0 0 0 -6.1940 -0.5690 6.2177 C 0 0 0 0 0 0 -6.2307 -0.0829 4.8960 C 0 0 0 0 0 0 -6.5358 -0.9616 3.8401 C 0 0 0 0 0 0 -6.8240 -2.3148 4.1005 C 0 0 0 0 0 0 -6.7827 -2.7981 5.4239 C 0 0 0 0 0 0 -6.5895 -0.3429 2.1567 S 0 0 0 0 0 0 -7.0365 1.0572 2.1990 O 0 0 0 0 0 0 -7.2975 -1.3225 1.3180 O 0 0 0 0 0 0 -4.9368 -0.3309 1.6478 N 0 0 1 0 0 0 -4.0453 0.7368 2.1350 C 0 0 0 0 0 0 -3.3767 1.5338 1.0210 C 0 0 0 0 0 0 -3.5930 2.9280 0.9690 C 0 0 0 0 0 0 -2.9708 3.7164 -0.0162 C 0 0 0 0 0 0 -2.1257 3.1155 -0.9651 C 0 0 0 0 0 0 -1.9084 1.7264 -0.9302 C 0 0 0 0 0 0 -2.5235 0.9260 0.0622 C 0 0 0 0 0 0 -2.3257 -0.4867 0.0489 N 0 0 0 0 0 0 -3.5374 -1.3066 -0.1231 C 0 0 0 0 0 0 -4.3042 -1.5891 1.1922 C 0 0 1 0 0 0 -5.1046 -2.2737 0.9141 H 0 0 0 0 0 0 -3.5233 -2.3679 2.2768 C 0 0 0 0 0 0 -3.7237 -2.1118 3.4637 O 0 0 0 0 0 0 -2.6303 -3.2892 1.8793 N 0 0 0 0 0 0 -1.6145 -3.5838 2.8280 O 0 0 0 0 0 0 -1.1021 -1.0808 0.0829 C 0 0 0 0 0 0 -0.9513 -2.2718 -0.2072 O 0 0 0 0 0 0 0.0971 -0.2901 0.4413 C 0 0 0 0 0 0 1.3126 -0.1821 -0.1844 C 0 0 0 0 0 0 2.2370 0.6402 0.5268 C 0 0 0 0 0 0 1.7241 1.1216 1.7035 C 0 0 0 0 0 0 0.0953 0.5596 1.9710 S 0 0 0 0 0 0 -6.3038 -5.2728 12.4852 H 0 0 0 0 0 0 -5.0617 -4.0026 12.4966 H 0 0 0 0 0 0 -6.7663 -3.5799 12.7616 H 0 0 0 0 0 0 -7.5729 -4.0284 7.8453 H 0 0 0 0 0 0 -5.8316 -4.3024 7.6116 H 0 0 0 0 0 0 -5.9552 0.1022 7.0296 H 0 0 0 0 0 0 -6.0301 0.9569 4.6876 H 0 0 0 0 0 0 -7.0648 -2.9769 3.2825 H 0 0 0 0 0 0 -6.9985 -3.8422 5.5888 H 0 0 0 0 0 0 -4.6146 1.4200 2.7648 H 0 0 0 0 0 0 -3.2739 0.3330 2.7903 H 0 0 0 0 0 0 -4.2443 3.4043 1.6881 H 0 0 0 0 0 0 -3.1463 4.7822 -0.0453 H 0 0 0 0 0 0 -1.6519 3.7189 -1.7257 H 0 0 0 0 0 0 -1.2706 1.2789 -1.6789 H 0 0 0 0 0 0 -4.2050 -0.7813 -0.8086 H 0 0 0 0 0 0 -3.3305 -2.2446 -0.6401 H 0 0 0 0 0 0 -2.2339 -3.2824 0.9429 H 0 0 0 0 0 0 -1.1582 -4.3256 2.4601 H 0 0 0 0 0 0 1.5607 -0.6613 -1.1203 H 0 0 0 0 0 0 3.2342 0.8378 0.1593 H 0 0 0 0 0 0 2.2020 1.7563 2.4369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 M END > ZINC03924186 > 25_S_15_27_24_26 > 26.6137 > 0.000101455 > 1 > 15_S_12_25_16 > 25_S_15_27_24_26 $$$$ ZINC03924300 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -14.5407 9.0367 -2.0521 C 0 0 0 0 0 0 -14.4451 7.5291 -2.1706 C 0 0 0 0 0 0 -15.0540 6.8647 -3.2569 C 0 0 0 0 0 0 -14.9731 5.4617 -3.3694 C 0 0 0 0 0 0 -14.2770 4.7162 -2.3970 C 0 0 0 0 0 0 -13.6659 5.3818 -1.3168 C 0 0 0 0 0 0 -13.7473 6.7832 -1.1970 C 0 0 0 0 0 0 -12.7556 4.4318 -0.1011 S 0 0 0 0 0 0 -13.5077 3.2001 0.1730 O 0 0 0 0 0 0 -12.3155 5.3041 0.9972 O 0 0 0 0 0 0 -11.3652 3.9363 -0.9736 N 0 0 0 0 0 0 -10.3626 4.7631 -1.5085 C 0 0 0 0 0 0 -10.1697 6.0506 -1.1522 C 0 0 0 0 0 0 -9.1012 6.8222 -1.7360 C 0 0 0 0 0 0 -8.2920 6.2543 -2.6476 C 0 0 0 0 0 0 -8.4891 4.8978 -3.0352 N 0 0 0 0 0 0 -9.4871 4.1277 -2.4981 C 0 0 0 0 0 0 -9.6194 2.9331 -2.7944 O 0 0 0 0 0 0 -7.6707 4.3001 -4.1143 C 0 0 0 0 0 0 -6.4327 3.5942 -3.5575 C 0 0 0 0 0 0 -5.3044 3.9820 -3.8425 O 0 0 0 0 0 0 -6.6451 2.5420 -2.7551 N 0 0 0 0 0 0 -5.5986 1.7991 -2.0656 C 0 0 1 0 0 0 -4.9052 2.5136 -1.6143 H 0 0 0 0 0 0 -6.2137 0.9360 -0.9556 C 0 0 0 0 0 0 -5.1426 0.0214 -0.3444 C 0 0 0 0 0 0 -4.4295 -0.7182 -1.4058 N 0 0 0 0 0 0 -3.8366 0.1370 -2.3213 O 0 0 0 0 0 0 -4.8123 0.8936 -3.0388 C 0 0 0 0 0 0 -4.1939 -2.0443 -1.5411 C 0 0 0 0 0 0 -4.6862 -2.9518 -0.6899 N 0 0 0 0 0 0 -7.1381 7.0302 -3.2705 C 0 0 0 0 0 0 -14.4442 9.3565 -1.0139 H 0 0 0 0 0 0 -13.7504 9.5130 -2.6328 H 0 0 0 0 0 0 -15.5019 9.3946 -2.4231 H 0 0 0 0 0 0 -15.5923 7.4291 -4.0060 H 0 0 0 0 0 0 -15.4498 4.9591 -4.1989 H 0 0 0 0 0 0 -14.2145 3.6402 -2.4676 H 0 0 0 0 0 0 -13.2752 7.2735 -0.3576 H 0 0 0 0 0 0 -11.4744 3.0518 -1.4697 H 0 0 0 0 0 0 -10.7928 6.5319 -0.4145 H 0 0 0 0 0 0 -8.9549 7.8497 -1.4307 H 0 0 0 0 0 0 -7.3600 5.0478 -4.8428 H 0 0 0 0 0 0 -8.2410 3.5874 -4.7125 H 0 0 0 0 0 0 -7.6140 2.2855 -2.5975 H 0 0 0 0 0 0 -7.0307 0.3294 -1.3500 H 0 0 0 0 0 0 -6.6445 1.5739 -0.1819 H 0 0 0 0 0 0 -5.5962 -0.6677 0.3666 H 0 0 0 0 0 0 -4.4130 0.6136 0.2096 H 0 0 0 0 0 0 -5.4810 0.2295 -3.5903 H 0 0 0 0 0 0 -4.2922 1.5005 -3.7825 H 0 0 0 0 0 0 -3.0569 -1.7080 -3.1506 H 0 0 0 0 0 0 -4.5036 -3.9405 -0.7895 H 0 0 0 0 0 0 -5.2541 -2.6679 0.0978 H 0 0 0 0 0 0 -7.3780 7.3272 -4.2920 H 0 0 0 0 0 0 -6.9381 7.9421 -2.7064 H 0 0 0 0 0 0 -6.2092 6.4605 -3.2759 H 0 0 0 0 0 0 -3.4399 -2.4473 -2.5666 N 0 3 0 0 0 0 -3.1884 -3.4026 -2.7710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 58 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 52 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03924300 > 23_S_22_29_25_24 > -6.95961 > 0.000110737 > 1 > 23_S_22_29_25_24 $$$$ ZINC03924330 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 11.4484 5.5981 3.3148 C 0 0 0 0 0 0 10.8664 4.1965 3.3965 C 0 0 0 0 0 0 9.5193 4.0015 3.0215 C 0 0 0 0 0 0 8.9274 2.7243 3.0911 C 0 0 0 0 0 0 9.6984 1.6346 3.5429 C 0 0 0 0 0 0 11.0417 1.8259 3.9150 C 0 0 0 0 0 0 11.6491 3.0984 3.8444 C 0 0 0 0 0 0 13.0622 3.2265 4.2534 C 0 0 0 0 0 0 13.4892 2.8477 5.5399 C 0 0 0 0 0 0 14.8477 2.9769 5.8705 C 0 0 0 0 0 0 15.7317 3.4750 4.9006 C 0 0 0 0 0 0 15.2254 3.8177 3.6375 C 0 0 0 0 0 0 13.9171 3.7000 3.3229 N 0 0 0 0 0 0 16.0941 4.3107 2.6902 O 0 0 0 0 0 0 15.5924 4.5327 1.3764 C 0 0 0 0 0 0 16.7339 5.0609 0.5002 C 0 0 0 0 0 0 17.5323 3.9905 0.0324 O 0 0 0 0 0 0 7.4737 2.5334 2.6787 C 0 0 0 0 0 0 6.6033 2.0155 3.8342 C 0 0 0 0 0 0 5.1328 1.8844 3.4068 C 0 0 0 0 0 0 5.0070 1.0492 2.1943 N 0 0 0 0 0 0 5.8615 1.4323 1.0518 C 0 0 0 0 0 0 7.3304 1.5827 1.4807 C 0 0 0 0 0 0 3.6205 0.0279 1.9575 S 0 0 0 0 0 0 3.1624 -0.3825 3.2920 O 0 0 0 0 0 0 4.0005 -1.0034 0.9785 O 0 0 0 0 0 0 2.3047 1.1062 1.1947 C 0 0 0 0 0 0 1.0300 0.2353 1.0827 C 0 0 0 0 0 0 -0.2296 1.0606 0.7790 C 0 0 0 0 0 0 -0.4074 2.0230 1.8081 O 0 0 0 0 0 0 0.6452 2.9772 1.8492 C 0 0 0 0 0 0 1.9837 2.2788 2.1580 C 0 0 0 0 0 0 2.7361 1.5885 -0.2116 C 0 0 0 0 0 0 2.6594 2.7828 -0.5057 O 0 0 0 0 0 0 3.2249 0.6764 -1.0693 N 0 0 0 0 0 0 4.1778 1.1819 -1.9916 O 0 0 0 0 0 0 12.1261 5.6733 2.4640 H 0 0 0 0 0 0 10.6684 6.3497 3.1941 H 0 0 0 0 0 0 12.0061 5.8402 4.2199 H 0 0 0 0 0 0 8.9362 4.8432 2.6766 H 0 0 0 0 0 0 9.2680 0.6456 3.6029 H 0 0 0 0 0 0 11.6242 0.9807 4.2519 H 0 0 0 0 0 0 12.7789 2.4693 6.2599 H 0 0 0 0 0 0 15.2055 2.6984 6.8507 H 0 0 0 0 0 0 16.7844 3.5880 5.1125 H 0 0 0 0 0 0 15.1590 3.6257 0.9506 H 0 0 0 0 0 0 14.8046 5.2866 1.4211 H 0 0 0 0 0 0 16.3202 5.5760 -0.3676 H 0 0 0 0 0 0 17.3399 5.7848 1.0468 H 0 0 0 0 0 0 18.2735 4.3413 -0.4374 H 0 0 0 0 0 0 7.0832 3.5069 2.3780 H 0 0 0 0 0 0 6.6779 2.6910 4.6873 H 0 0 0 0 0 0 6.9648 1.0456 4.1778 H 0 0 0 0 0 0 4.7185 2.8726 3.2122 H 0 0 0 0 0 0 4.5542 1.4525 4.2240 H 0 0 0 0 0 0 5.7958 0.6774 0.2683 H 0 0 0 0 0 0 5.4904 2.3643 0.6223 H 0 0 0 0 0 0 7.9203 1.9514 0.6405 H 0 0 0 0 0 0 7.7321 0.5997 1.7291 H 0 0 0 0 0 0 0.8698 -0.2945 2.0227 H 0 0 0 0 0 0 1.1555 -0.5429 0.3292 H 0 0 0 0 0 0 -1.1041 0.4099 0.7558 H 0 0 0 0 0 0 -0.1719 1.5463 -0.1967 H 0 0 0 0 0 0 0.6802 3.5340 0.9122 H 0 0 0 0 0 0 0.4226 3.7064 2.6285 H 0 0 0 0 0 0 1.9497 1.9094 3.1830 H 0 0 0 0 0 0 2.7797 3.0211 2.1283 H 0 0 0 0 0 0 3.5163 -0.2398 -0.7352 H 0 0 0 0 0 0 4.2595 0.4989 -2.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 M END > ZINC03924330 > -39.6897 > 6.4102e-05 > 1 $$$$ ZINC03924333 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 6.6454 2.5446 4.3179 C 0 0 0 0 0 0 6.1751 2.4195 2.8779 C 0 0 0 0 0 0 4.9850 1.7090 2.6107 C 0 0 0 0 0 0 4.5121 1.5630 1.2907 C 0 0 0 0 0 0 5.2467 2.1343 0.2315 C 0 0 0 0 0 0 6.4339 2.8416 0.4960 C 0 0 0 0 0 0 6.9126 3.0022 1.8137 C 0 0 0 0 0 0 8.1590 3.7637 2.0224 C 0 0 0 0 0 0 9.3796 3.3402 1.4656 C 0 0 0 0 0 0 10.5291 4.1173 1.6826 C 0 0 0 0 0 0 10.4126 5.2931 2.4402 C 0 0 0 0 0 0 9.1540 5.6484 2.9492 C 0 0 0 0 0 0 8.0504 4.8955 2.7477 N 0 0 0 0 0 0 9.0453 6.8014 3.6930 O 0 0 0 0 0 0 7.7490 7.1971 4.1287 C 0 0 0 0 0 0 7.8745 8.5209 4.8915 C 0 0 0 0 0 0 7.9013 9.6070 3.9853 O 0 0 0 0 0 0 3.2174 0.8066 1.0257 C 0 0 0 0 0 0 2.1290 1.7162 0.4435 C 0 0 0 0 0 0 0.8176 0.9473 0.2116 C 0 0 0 0 0 0 1.0213 -0.2557 -0.6282 N 0 0 0 0 0 0 2.1006 -1.1479 -0.1445 C 0 0 0 0 0 0 3.4172 -0.3871 0.0829 C 0 0 0 0 0 0 -0.4104 -1.0007 -1.2640 S 0 0 0 0 0 0 -0.7506 -2.1211 -0.3764 O 0 0 0 0 0 0 -1.3837 0.0780 -1.4798 O 0 0 0 0 0 0 0.0779 -1.6133 -2.9687 C 0 0 0 0 0 0 0.9873 -0.5168 -3.5996 C 0 0 0 0 0 0 1.1670 -0.6059 -5.1317 C 0 0 0 0 0 0 -0.9501 -1.8706 -5.3301 C 0 0 0 0 0 0 -1.2173 -1.7235 -3.8193 C 0 0 0 0 0 0 0.7683 -3.0026 -2.9543 C 0 0 0 0 0 0 1.4709 -3.3021 -3.9200 O 0 0 0 0 0 0 0.5987 -3.8404 -1.9205 N 0 0 0 0 0 0 1.7362 -4.6303 -1.6204 O 0 0 0 0 0 0 6.4932 3.5636 4.6754 H 0 0 0 0 0 0 6.1017 1.8696 4.9789 H 0 0 0 0 0 0 7.7066 2.3084 4.4012 H 0 0 0 0 0 0 4.4302 1.2775 3.4314 H 0 0 0 0 0 0 4.9050 2.0435 -0.7883 H 0 0 0 0 0 0 6.9858 3.2845 -0.3205 H 0 0 0 0 0 0 9.4299 2.4295 0.8878 H 0 0 0 0 0 0 11.4831 3.8183 1.2738 H 0 0 0 0 0 0 11.2707 5.9214 2.6279 H 0 0 0 0 0 0 7.0513 7.2928 3.2945 H 0 0 0 0 0 0 7.3568 6.4335 4.8025 H 0 0 0 0 0 0 7.0121 8.6505 5.5465 H 0 0 0 0 0 0 8.7633 8.5225 5.5240 H 0 0 0 0 0 0 8.0877 10.4016 4.4625 H 0 0 0 0 0 0 2.8563 0.4210 1.9807 H 0 0 0 0 0 0 2.4645 2.1540 -0.4971 H 0 0 0 0 0 0 1.9472 2.5523 1.1207 H 0 0 0 0 0 0 0.0981 1.6177 -0.2597 H 0 0 0 0 0 0 0.3779 0.6441 1.1636 H 0 0 0 0 0 0 1.7760 -1.6272 0.7811 H 0 0 0 0 0 0 2.2812 -1.9466 -0.8602 H 0 0 0 0 0 0 4.1640 -1.0643 0.5003 H 0 0 0 0 0 0 3.8110 -0.0532 -0.8772 H 0 0 0 0 0 0 0.5769 0.4643 -3.3538 H 0 0 0 0 0 0 1.9726 -0.5386 -3.1297 H 0 0 0 0 0 0 1.8203 -1.4315 -5.4150 H 0 0 0 0 0 0 1.6693 0.2935 -5.4915 H 0 0 0 0 0 0 -0.4561 -2.8167 -5.5587 H 0 0 0 0 0 0 -1.8977 -1.8884 -5.8711 H 0 0 0 0 0 0 -1.8204 -2.5631 -3.4668 H 0 0 0 0 0 0 -1.8461 -0.8453 -3.6726 H 0 0 0 0 0 0 0.1291 -3.5579 -1.0591 H 0 0 0 0 0 0 1.4127 -5.3044 -1.0390 H 0 0 0 0 0 0 -0.1323 -0.7416 -5.8286 N 0 3 0 0 0 0 0.0462 -0.8803 -6.8145 H 0 0 0 0 0 0 -0.6551 0.1159 -5.7145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 29 69 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 69 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 69 70 1 0 0 0 69 71 1 0 0 0 M CHG 1 69 1 M END > ZINC03924333 > -26.6021 > 5.82524e-05 > 1 $$$$ ZINC03924335 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -3.0428 -7.1677 -5.3355 C 0 0 0 0 0 0 -3.5384 -5.8955 -4.6675 C 0 0 0 0 0 0 -2.6228 -4.8432 -4.4499 C 0 0 0 0 0 0 -3.0328 -3.6468 -3.8275 C 0 0 0 0 0 0 -4.3743 -3.5114 -3.4162 C 0 0 0 0 0 0 -5.2885 -4.5585 -3.6334 C 0 0 0 0 0 0 -4.8935 -5.7577 -4.2643 C 0 0 0 0 0 0 -5.9064 -6.8124 -4.4669 C 0 0 0 0 0 0 -6.5989 -7.3817 -3.3822 C 0 0 0 0 0 0 -7.5660 -8.3675 -3.6371 C 0 0 0 0 0 0 -7.8101 -8.7420 -4.9676 C 0 0 0 0 0 0 -7.0828 -8.1153 -5.9910 C 0 0 0 0 0 0 -6.1460 -7.1734 -5.7443 N 0 0 0 0 0 0 -7.3239 -8.4875 -7.2940 O 0 0 0 0 0 0 -6.6546 -7.7740 -8.3283 C 0 0 0 0 0 0 -7.1122 -8.3330 -9.6804 C 0 0 0 0 0 0 -8.3393 -7.7427 -10.0642 O 0 0 0 0 0 0 -2.0351 -2.5180 -3.6100 C 0 0 0 0 0 0 -1.8210 -2.2163 -2.1171 C 0 0 0 0 0 0 -0.8440 -1.0425 -1.9141 C 0 0 0 0 0 0 -1.2758 0.1642 -2.6585 N 0 0 0 0 0 0 -1.4263 -0.1050 -4.1056 C 0 0 0 0 0 0 -2.4442 -1.2327 -4.3497 C 0 0 0 0 0 0 -2.4408 1.2408 -1.9425 S 0 0 0 0 0 0 -3.5636 0.4293 -1.4527 O 0 0 0 0 0 0 -2.6917 2.2943 -2.9349 O 0 0 0 0 0 0 -1.5471 2.0715 -0.5185 C 0 0 0 0 0 0 -0.1120 2.4079 -1.0168 C 0 0 0 0 0 0 0.6562 3.4497 -0.1733 C 0 0 0 0 0 0 -1.4721 4.3659 0.6758 C 0 0 0 0 0 0 -2.2786 3.4072 -0.2214 C 0 0 0 0 0 0 0.5991 5.6899 0.8492 C 0 0 0 0 0 0 -1.5348 1.2243 0.7814 C 0 0 0 0 0 0 -0.6590 1.4618 1.6134 O 0 0 0 0 0 0 -2.4506 0.2637 0.9778 N 0 0 0 0 0 0 -1.9632 -0.8683 1.6773 O 0 0 0 0 0 0 -3.4107 -7.2209 -6.3607 H 0 0 0 0 0 0 -1.9540 -7.2091 -5.3641 H 0 0 0 0 0 0 -3.3949 -8.0499 -4.8001 H 0 0 0 0 0 0 -1.5971 -4.9591 -4.7689 H 0 0 0 0 0 0 -4.7151 -2.6036 -2.9400 H 0 0 0 0 0 0 -6.3173 -4.4400 -3.3252 H 0 0 0 0 0 0 -6.3845 -7.0676 -2.3718 H 0 0 0 0 0 0 -8.1125 -8.8274 -2.8269 H 0 0 0 0 0 0 -8.5477 -9.4932 -5.2079 H 0 0 0 0 0 0 -6.8409 -6.7000 -8.2669 H 0 0 0 0 0 0 -5.5796 -7.9302 -8.2242 H 0 0 0 0 0 0 -6.3715 -8.0964 -10.4451 H 0 0 0 0 0 0 -7.2009 -9.4196 -9.6420 H 0 0 0 0 0 0 -8.6587 -8.1736 -10.8426 H 0 0 0 0 0 0 -1.0769 -2.8400 -4.0208 H 0 0 0 0 0 0 -1.4356 -3.1056 -1.6163 H 0 0 0 0 0 0 -2.7729 -1.9940 -1.6365 H 0 0 0 0 0 0 0.1449 -1.3357 -2.2695 H 0 0 0 0 0 0 -0.7223 -0.8272 -0.8558 H 0 0 0 0 0 0 -1.7285 0.7984 -4.6364 H 0 0 0 0 0 0 -0.4574 -0.3866 -4.5198 H 0 0 0 0 0 0 -2.5238 -1.4332 -5.4192 H 0 0 0 0 0 0 -3.4333 -0.9038 -4.0286 H 0 0 0 0 0 0 0.4831 1.4946 -1.0714 H 0 0 0 0 0 0 -0.1727 2.7696 -2.0447 H 0 0 0 0 0 0 1.5712 3.7215 -0.7027 H 0 0 0 0 0 0 0.9890 3.0271 0.7754 H 0 0 0 0 0 0 -2.0380 5.2908 0.8016 H 0 0 0 0 0 0 -1.3425 3.9545 1.6787 H 0 0 0 0 0 0 -2.5104 3.9298 -1.1495 H 0 0 0 0 0 0 -3.2490 3.2025 0.2358 H 0 0 0 0 0 0 0.8374 5.3253 1.8504 H 0 0 0 0 0 0 1.5363 5.9494 0.3539 H 0 0 0 0 0 0 0.0198 6.6087 0.9546 H 0 0 0 0 0 0 -3.0980 -0.0287 0.2446 H 0 0 0 0 0 0 -2.7411 -1.3463 1.9295 H 0 0 0 0 0 0 -0.1500 4.6737 0.0720 N 0 3 0 0 0 0 -0.3352 5.0831 -0.8343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 29 73 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 30 73 1 0 0 0 31 66 1 0 0 0 31 67 1 0 0 0 32 68 1 0 0 0 32 69 1 0 0 0 32 70 1 0 0 0 32 73 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 71 1 0 0 0 36 72 1 0 0 0 73 74 1 0 0 0 M CHG 1 73 1 M END > ZINC03924335 > -17.8679 > 7.99411e-05 > 1 $$$$ ZINC03925788 3D Structure written by MMmdl. 83 87 0 0 1 0 999 V2000 -10.6747 1.8202 8.1516 C 0 0 0 0 0 0 -10.4725 0.4691 8.4929 C 0 0 0 0 0 0 -9.5660 -0.3173 7.7561 C 0 0 0 0 0 0 -8.8599 0.2470 6.6739 C 0 0 0 0 0 0 -7.9626 -0.5396 5.9244 C 0 0 0 0 0 0 -7.2783 0.0327 4.8363 C 0 0 0 0 0 0 -7.4700 1.3852 4.4918 C 0 0 0 0 0 0 -8.3634 2.1748 5.2430 C 0 0 0 0 0 0 -9.0616 1.6088 6.3307 C 0 0 0 0 0 0 -9.9697 2.3902 7.0741 C 0 0 0 0 0 0 -6.1912 -0.9948 3.8533 S 0 0 0 0 0 0 -5.7136 -2.1252 4.6558 O 0 0 0 0 0 0 -5.2334 -0.1402 3.1291 O 0 0 0 0 0 0 -7.2703 -1.6284 2.6972 N 0 0 1 0 0 0 -7.4572 -0.9158 1.4325 C 0 0 2 0 0 0 -7.2560 0.1371 1.6144 H 0 0 0 0 0 0 -8.9230 -1.0408 0.9715 C 0 0 0 0 0 0 -9.8581 -0.2207 1.8467 C 0 0 0 0 0 0 -10.3760 -0.7634 3.0428 C 0 0 0 0 0 0 -11.2083 0.0135 3.8723 C 0 0 0 0 0 0 -11.5330 1.3331 3.5071 C 0 0 0 0 0 0 -11.0305 1.8737 2.3085 C 0 0 0 0 0 0 -10.1948 1.1003 1.4791 C 0 0 0 0 0 0 -12.5360 2.2934 4.5279 Cl 0 0 0 0 0 0 -6.4713 -1.4837 0.4024 C 0 0 0 0 0 0 -6.4056 -2.7079 0.3163 O 0 0 0 0 0 0 -5.5895 -0.6802 -0.2482 N 0 0 0 0 0 0 -4.3091 -1.2093 -0.7294 C 0 0 0 0 0 0 -3.1930 -0.6062 0.1455 C 0 0 0 0 0 0 -3.1183 0.9572 0.0923 C 0 0 0 0 0 0 -4.5607 1.5154 0.3310 C 0 0 0 0 0 0 -5.6899 0.7735 -0.4276 C 0 0 0 0 0 0 -2.6508 1.3653 -1.3499 C 0 0 0 0 0 0 -1.3134 0.8440 -1.7183 N 0 0 0 0 0 0 -0.4851 1.3370 -2.6598 C 0 0 0 0 0 0 0.6784 0.7315 -2.8868 N 0 0 0 0 0 0 -2.2169 3.0131 1.2911 C 0 0 0 0 0 0 -1.0166 3.5510 2.0868 C 0 0 0 0 0 0 -0.9436 2.8894 3.4652 C 0 0 0 0 0 0 -0.9210 1.3664 3.3097 C 0 0 0 0 0 0 -2.1025 0.8605 2.4605 C 0 0 0 0 0 0 -11.3752 2.4195 8.7160 H 0 0 0 0 0 0 -11.0163 0.0355 9.3204 H 0 0 0 0 0 0 -9.4222 -1.3536 8.0271 H 0 0 0 0 0 0 -7.8055 -1.5813 6.1652 H 0 0 0 0 0 0 -6.9471 1.8068 3.6486 H 0 0 0 0 0 0 -8.5254 3.2098 4.9785 H 0 0 0 0 0 0 -10.1417 3.4261 6.8197 H 0 0 0 0 0 0 -7.0824 -2.6204 2.5340 H 0 0 0 0 0 0 -9.0284 -0.7070 -0.0620 H 0 0 0 0 0 0 -9.2419 -2.0851 0.9793 H 0 0 0 0 0 0 -10.1267 -1.7725 3.3396 H 0 0 0 0 0 0 -11.5933 -0.3967 4.7953 H 0 0 0 0 0 0 -11.2935 2.8838 2.0298 H 0 0 0 0 0 0 -9.8218 1.5297 0.5614 H 0 0 0 0 0 0 -4.1893 -0.9924 -1.7901 H 0 0 0 0 0 0 -4.2553 -2.2989 -0.6648 H 0 0 0 0 0 0 -2.2382 -1.0738 -0.0945 H 0 0 0 0 0 0 -3.4456 -0.9525 1.1480 H 0 0 0 0 0 0 -4.8001 1.4821 1.3915 H 0 0 0 0 0 0 -4.6189 2.5719 0.0652 H 0 0 0 0 0 0 -5.6246 0.9805 -1.4964 H 0 0 0 0 0 0 -6.6669 1.1666 -0.1449 H 0 0 0 0 0 0 -3.3517 1.0176 -2.1084 H 0 0 0 0 0 0 -2.6531 2.4477 -1.4654 H 0 0 0 0 0 0 -1.1358 -0.1105 -1.4278 H 0 0 0 0 0 0 -0.1474 2.8076 -4.0555 H 0 0 0 0 0 0 0.9781 -0.1121 -2.4111 H 0 0 0 0 0 0 1.3248 1.0582 -3.5983 H 0 0 0 0 0 0 -2.2439 3.5373 0.3379 H 0 0 0 0 0 0 -3.1349 3.2846 1.8171 H 0 0 0 0 0 0 -0.0855 3.3848 1.5423 H 0 0 0 0 0 0 -1.1048 4.6327 2.2097 H 0 0 0 0 0 0 -1.8005 3.1892 4.0723 H 0 0 0 0 0 0 -0.0570 3.2288 4.0050 H 0 0 0 0 0 0 -0.9522 0.9007 4.2974 H 0 0 0 0 0 0 0.0260 1.0550 2.8657 H 0 0 0 0 0 0 -3.0359 1.0342 2.9962 H 0 0 0 0 0 0 -1.9651 -0.2169 2.3926 H 0 0 0 0 0 0 -0.7887 2.4264 -3.3667 N 0 3 0 0 0 0 -1.6957 2.8717 -3.3476 H 0 0 0 0 0 0 -2.1451 1.5258 1.1156 N 0 3 0 0 0 0 -1.2255 1.3493 0.7396 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 82 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 80 2 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 37 71 1 0 0 0 37 82 1 0 0 0 38 39 1 0 0 0 38 72 1 0 0 0 38 73 1 0 0 0 39 40 1 0 0 0 39 74 1 0 0 0 39 75 1 0 0 0 40 41 1 0 0 0 40 76 1 0 0 0 40 77 1 0 0 0 41 78 1 0 0 0 41 79 1 0 0 0 41 82 1 0 0 0 67 80 1 0 0 0 80 81 1 0 0 0 82 83 1 0 0 0 M CHG 2 80 1 82 1 M END > ZINC03925788 > 15_R_14_25_17_16 > 91.3519 > 9.28428e-05 > 1 > 14_R_11_15_49 > 15_R_14_25_17_16 $$$$ ZINC03927446 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.3148 6.1404 -3.2602 C 0 0 0 0 0 0 -11.3348 4.9955 -3.4115 C 0 0 0 0 0 0 -10.8282 4.3430 -2.2726 C 0 0 0 0 0 0 -9.9156 3.2824 -2.4179 C 0 0 0 0 0 0 -9.4857 2.8632 -3.6994 C 0 0 0 0 0 0 -10.0035 3.5221 -4.8498 C 0 0 0 0 0 0 -10.9217 4.5833 -4.6930 C 0 0 0 0 0 0 -9.5910 3.1276 -6.2610 C 0 0 0 0 0 0 -8.5302 1.7181 -3.8045 C 0 0 0 0 0 0 -8.7747 0.7338 -4.5087 O 0 0 0 0 0 0 -7.2614 1.7914 -3.0560 C 0 0 0 0 0 0 -6.2200 0.8877 -2.9549 C 0 0 0 0 0 0 -5.2381 1.4358 -2.0526 C 0 0 0 0 0 0 -4.0044 1.0728 -1.4597 C 0 0 0 0 0 0 -3.3339 1.9422 -0.5717 C 0 0 0 0 0 0 -3.8887 3.1954 -0.2321 C 0 0 0 0 0 0 -5.1061 3.5927 -0.8204 C 0 0 0 0 0 0 -5.7550 2.7091 -1.6969 C 0 0 0 0 0 0 -6.9675 2.9164 -2.3213 O 0 0 0 0 0 0 -3.2163 4.0180 0.6318 O 0 0 0 0 0 0 -3.8222 4.2174 2.2035 S 0 0 0 0 0 0 -5.1424 4.8645 2.1186 O 0 0 0 0 0 0 -2.7393 4.7860 3.0235 O 0 0 0 0 0 0 -4.0388 2.5188 2.7140 C 0 0 0 0 0 0 -3.1599 1.8083 3.5011 C 0 0 0 0 0 0 -3.6868 0.5299 3.6325 N 0 0 0 0 0 0 -4.8303 0.5373 2.9318 C 0 0 0 0 0 0 -5.1120 1.6947 2.3513 N 0 0 0 0 0 0 -3.1189 -0.5800 4.3674 C 0 0 0 0 0 0 -6.1983 -0.3801 -3.6058 N 0 0 0 0 0 0 -5.1282 -1.0525 -4.0380 C 0 0 0 0 0 0 -3.9636 -0.7212 -3.8948 O 0 0 0 0 0 0 -5.4387 -2.1607 -4.6809 N 0 0 0 0 0 0 -12.8866 6.0465 -2.3365 H 0 0 0 0 0 0 -11.7813 7.0909 -3.2389 H 0 0 0 0 0 0 -13.0205 6.1601 -4.0912 H 0 0 0 0 0 0 -11.1360 4.6516 -1.2837 H 0 0 0 0 0 0 -9.5424 2.7909 -1.5303 H 0 0 0 0 0 0 -11.3137 5.0900 -5.5635 H 0 0 0 0 0 0 -9.9770 2.1383 -6.5089 H 0 0 0 0 0 0 -9.9779 3.8291 -7.0006 H 0 0 0 0 0 0 -8.5053 3.1123 -6.3609 H 0 0 0 0 0 0 -3.5640 0.1169 -1.6966 H 0 0 0 0 0 0 -2.3883 1.6378 -0.1453 H 0 0 0 0 0 0 -5.5564 4.5457 -0.5840 H 0 0 0 0 0 0 -2.2319 2.1302 3.9512 H 0 0 0 0 0 0 -5.4721 -0.3281 2.8437 H 0 0 0 0 0 0 -2.6414 -1.2728 3.6739 H 0 0 0 0 0 0 -2.3764 -0.2191 5.0797 H 0 0 0 0 0 0 -3.9043 -1.1046 4.9127 H 0 0 0 0 0 0 -7.0991 -0.7150 -3.9120 H 0 0 0 0 0 0 -6.3849 -2.4623 -4.8274 H 0 0 0 0 0 0 -4.6571 -2.6882 -5.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03927446 > 42.1714 > 9.42951e-05 > 1 $$$$ ZINC03927446 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -12.4920 5.6918 -3.5270 C 0 0 0 0 0 0 -11.3454 4.7045 -3.6041 C 0 0 0 0 0 0 -10.8494 4.1006 -2.4344 C 0 0 0 0 0 0 -9.7849 3.1840 -2.5143 C 0 0 0 0 0 0 -9.1932 2.8628 -3.7593 C 0 0 0 0 0 0 -9.7015 3.4710 -4.9413 C 0 0 0 0 0 0 -10.7710 4.3882 -4.8499 C 0 0 0 0 0 0 -9.1261 3.1734 -6.3192 C 0 0 0 0 0 0 -8.0770 1.8701 -3.7947 C 0 0 0 0 0 0 -8.0841 0.8974 -4.5523 O 0 0 0 0 0 0 -6.9237 2.0858 -2.9018 C 0 0 0 0 0 0 -5.8609 1.2610 -2.5886 C 0 0 0 0 0 0 -4.9560 1.9890 -1.7570 C 0 0 0 0 0 0 -3.6861 1.7928 -1.1694 C 0 0 0 0 0 0 -3.1711 2.7191 -0.2411 C 0 0 0 0 0 0 -3.9532 3.8225 0.1671 C 0 0 0 0 0 0 -5.1589 4.1134 -0.5070 C 0 0 0 0 0 0 -5.6264 3.2007 -1.4671 C 0 0 0 0 0 0 -6.8024 3.2628 -2.1885 O 0 0 0 0 0 0 -3.5802 4.5257 1.2795 O 0 0 0 0 0 0 -4.3125 4.0613 2.7418 S 0 0 0 0 0 0 -5.7424 4.4054 2.6939 O 0 0 0 0 0 0 -3.4227 4.3816 3.8645 O 0 0 0 0 0 0 -4.2945 2.2504 2.5893 C 0 0 0 0 0 0 -3.3880 1.2474 2.8136 C 0 0 0 0 0 0 -3.9690 0.0922 2.3461 N 0 0 0 0 0 0 -5.2028 0.3483 1.8850 C 0 0 0 0 0 0 -3.3850 -1.2489 2.3023 C 0 0 0 0 0 0 -5.6902 -0.0897 -2.9897 N 0 0 0 0 0 0 -5.3599 -1.0751 -2.1473 C 0 0 0 0 0 0 -5.1327 -0.9266 -0.9471 O 0 0 0 0 0 0 -5.3177 -2.2616 -2.7164 N 0 0 0 0 0 0 -13.0993 5.5220 -2.6375 H 0 0 0 0 0 0 -12.1093 6.7121 -3.4919 H 0 0 0 0 0 0 -13.1418 5.5992 -4.3979 H 0 0 0 0 0 0 -11.2873 4.3352 -1.4746 H 0 0 0 0 0 0 -9.4277 2.7234 -1.6052 H 0 0 0 0 0 0 -11.1595 4.8553 -5.7443 H 0 0 0 0 0 0 -9.3501 2.1472 -6.6131 H 0 0 0 0 0 0 -9.5483 3.8326 -7.0784 H 0 0 0 0 0 0 -8.0447 3.3115 -6.3319 H 0 0 0 0 0 0 -3.1314 0.8996 -1.4214 H 0 0 0 0 0 0 -2.2073 2.5321 0.2150 H 0 0 0 0 0 0 -5.7500 4.9860 -0.2610 H 0 0 0 0 0 0 -2.3873 1.3040 3.2219 H 0 0 0 0 0 0 -5.8768 -0.3643 1.4312 H 0 0 0 0 0 0 -3.4309 -1.6303 1.2804 H 0 0 0 0 0 0 -2.3436 -1.2122 2.6246 H 0 0 0 0 0 0 -3.9450 -1.9113 2.9641 H 0 0 0 0 0 0 -6.0231 -0.3304 -3.9136 H 0 0 0 0 0 0 -5.5044 -2.3954 -3.6970 H 0 0 0 0 0 0 -5.0858 -3.0514 -2.1356 H 0 0 0 0 0 0 -5.4110 1.6586 2.0651 N 0 3 0 0 0 0 -6.2414 2.1932 1.8238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 27 53 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03927446 > 4.34227 > 8.52384e-05 > 1 $$$$ ZINC03928465 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 1.1419 4.0332 3.8013 C 0 0 0 0 0 0 0.6322 2.6550 3.7878 N 0 0 0 0 0 0 1.4798 1.6289 4.4338 C 0 0 0 0 0 0 1.5254 1.7814 5.9678 C 0 0 0 0 0 0 2.9780 1.5134 6.3657 C 0 0 0 0 0 0 3.8001 1.9976 5.1738 C 0 0 0 0 0 0 2.9477 1.6468 3.9512 C 0 0 0 0 0 0 -0.5699 2.3295 3.2478 C 0 0 0 0 0 0 -1.0373 1.1895 3.2948 O 0 0 0 0 0 0 -1.3849 3.3652 2.4550 C 0 0 2 0 0 0 -0.7492 4.1872 2.1346 H 0 0 0 0 0 0 -2.5262 3.9283 3.3315 C 0 0 0 0 0 0 -3.4219 4.9396 2.6277 C 0 0 0 0 0 0 -2.8694 6.0489 1.9510 C 0 0 0 0 0 0 -3.7074 6.9672 1.2897 C 0 0 0 0 0 0 -5.1093 6.7966 1.3053 C 0 0 0 0 0 0 -5.6607 5.7003 2.0019 C 0 0 0 0 0 0 -4.8232 4.7753 2.6553 C 0 0 0 0 0 0 -5.9967 7.7546 0.5843 C 0 0 0 0 0 0 -7.0967 8.1410 1.1443 N 0 0 0 0 0 0 -7.8563 8.8945 0.3110 N 0 0 0 0 0 0 -5.5499 8.1496 -0.6608 N 0 0 0 0 0 0 -1.9464 2.7473 1.2503 N 0 0 1 0 0 0 -1.1271 2.9294 -0.2413 S 0 0 0 0 0 0 -0.8339 4.3615 -0.4025 O 0 0 0 0 0 0 -1.9105 2.1962 -1.2434 O 0 0 0 0 0 0 0.4144 2.0520 0.0107 C 0 0 0 0 0 0 1.6372 2.7333 -0.1454 C 0 0 0 0 0 0 2.8493 2.0580 0.0988 C 0 0 0 0 0 0 2.8338 0.7093 0.5126 C 0 0 0 0 0 0 4.0434 0.0344 0.7762 C 0 0 0 0 0 0 4.0244 -1.3067 1.2063 C 0 0 0 0 0 0 2.7975 -1.9780 1.3723 C 0 0 0 0 0 0 1.5859 -1.3117 1.1048 C 0 0 0 0 0 0 1.5986 0.0302 0.6731 C 0 0 0 0 0 0 0.3882 0.7021 0.4085 C 0 0 0 0 0 0 0.3796 4.7391 4.1332 H 0 0 0 0 0 0 1.9869 4.1569 4.4770 H 0 0 0 0 0 0 1.4793 4.3253 2.8059 H 0 0 0 0 0 0 1.1103 0.6244 4.2153 H 0 0 0 0 0 0 1.2518 2.7915 6.2743 H 0 0 0 0 0 0 0.8327 1.1019 6.4663 H 0 0 0 0 0 0 3.1281 0.4411 6.5012 H 0 0 0 0 0 0 3.2566 2.0062 7.2980 H 0 0 0 0 0 0 4.7902 1.5416 5.1360 H 0 0 0 0 0 0 3.9395 3.0773 5.2363 H 0 0 0 0 0 0 3.2172 0.6482 3.6033 H 0 0 0 0 0 0 3.1320 2.3219 3.1153 H 0 0 0 0 0 0 -3.1395 3.1071 3.7070 H 0 0 0 0 0 0 -2.1102 4.4156 4.2141 H 0 0 0 0 0 0 -1.8011 6.2003 1.9175 H 0 0 0 0 0 0 -3.2673 7.8089 0.7765 H 0 0 0 0 0 0 -6.7326 5.5636 2.0226 H 0 0 0 0 0 0 -5.2675 3.9363 3.1705 H 0 0 0 0 0 0 -7.7905 8.5966 -0.6562 H 0 0 0 0 0 0 -8.7830 9.1011 0.6693 H 0 0 0 0 0 0 -4.6784 7.8212 -1.0443 H 0 0 0 0 0 0 -5.8762 9.0189 -1.0481 H 0 0 0 0 0 0 -2.1981 1.7738 1.4225 H 0 0 0 0 0 0 1.6392 3.7694 -0.4518 H 0 0 0 0 0 0 3.7867 2.5809 -0.0250 H 0 0 0 0 0 0 4.9900 0.5409 0.6552 H 0 0 0 0 0 0 4.9525 -1.8213 1.4101 H 0 0 0 0 0 0 2.7848 -3.0065 1.7036 H 0 0 0 0 0 0 0.6493 -1.8348 1.2359 H 0 0 0 0 0 0 -0.5618 0.2025 0.5288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 66 1 0 0 0 M END > ZINC03928465 > 10_S_23_8_12_11 > -28.7605 > 4.58075e-05 > 1 > 10_S_23_8_12_11 > 23_S_24_10_59 $$$$ ZINC03928466 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -5.6088 9.6856 -0.0215 C 0 0 0 0 0 0 -5.3003 8.4586 0.7331 N 0 0 0 0 0 0 -5.3923 7.1905 0.3128 C 0 0 0 0 0 0 -5.0280 6.0918 1.2011 C 0 0 0 0 0 0 -5.8782 4.9707 1.3191 C 0 0 0 0 0 0 -5.4992 3.8801 2.1244 C 0 0 0 0 0 0 -4.2638 3.8921 2.8058 C 0 0 0 0 0 0 -3.4301 5.0273 2.7167 C 0 0 0 0 0 0 -3.8119 6.1260 1.9196 C 0 0 0 0 0 0 -3.8026 2.6532 3.5600 C 0 0 0 0 0 0 -2.9911 1.7045 2.6521 C 0 0 1 0 0 0 -2.1461 2.2588 2.2467 H 0 0 0 0 0 0 -2.4977 0.4650 3.4141 C 0 0 0 0 0 0 -3.3038 -0.4607 3.5152 O 0 0 0 0 0 0 -1.2165 0.3834 3.8537 N 0 0 0 0 0 0 -0.2898 1.5229 3.8011 C 0 0 0 0 0 0 -0.6838 -0.8744 4.4215 C 0 0 0 0 0 0 -0.4233 -0.7782 5.9387 C 0 0 0 0 0 0 0.9021 -1.5047 6.1757 C 0 0 0 0 0 0 1.6983 -1.2877 4.8912 C 0 0 0 0 0 0 0.6486 -1.3204 3.7773 C 0 0 0 0 0 0 -3.8302 1.2796 1.5279 N 0 0 1 0 0 0 -3.2332 1.4730 -0.0600 S 0 0 0 0 0 0 -2.7674 2.8646 -0.1662 O 0 0 0 0 0 0 -4.2716 0.9551 -0.9580 O 0 0 0 0 0 0 -1.8260 0.3654 -0.0864 C 0 0 0 0 0 0 -0.5474 0.8664 -0.3987 C 0 0 0 0 0 0 0.5711 0.0118 -0.3324 C 0 0 0 0 0 0 0.4085 -1.3344 0.0577 C 0 0 0 0 0 0 1.5273 -2.1881 0.1444 C 0 0 0 0 0 0 1.3636 -3.5283 0.5455 C 0 0 0 0 0 0 0.0820 -4.0205 0.8594 C 0 0 0 0 0 0 -1.0404 -3.1744 0.7723 C 0 0 0 0 0 0 -0.8826 -1.8320 0.3712 C 0 0 0 0 0 0 -2.0017 -0.9798 0.2897 C 0 0 0 0 0 0 -6.6552 9.7019 -0.3312 H 0 0 0 0 0 0 -5.4292 10.5670 0.5960 H 0 0 0 0 0 0 -4.9813 9.7665 -0.9107 H 0 0 0 0 0 0 -5.0339 8.5888 1.7017 H 0 0 0 0 0 0 -6.0805 7.6541 -1.5688 H 0 0 0 0 0 0 -6.8163 4.9276 0.7827 H 0 0 0 0 0 0 -6.1345 3.0057 2.1754 H 0 0 0 0 0 0 -2.4766 5.0432 3.2262 H 0 0 0 0 0 0 -3.1420 6.9699 1.8273 H 0 0 0 0 0 0 -4.6706 2.1342 3.9713 H 0 0 0 0 0 0 -3.2035 2.9604 4.4184 H 0 0 0 0 0 0 -0.7532 2.4361 4.1749 H 0 0 0 0 0 0 0.5994 1.3605 4.4091 H 0 0 0 0 0 0 0.0498 1.6922 2.7783 H 0 0 0 0 0 0 -1.3802 -1.7010 4.2633 H 0 0 0 0 0 0 -0.3250 0.2582 6.2627 H 0 0 0 0 0 0 -1.2359 -1.2149 6.5213 H 0 0 0 0 0 0 0.7155 -2.5712 6.3128 H 0 0 0 0 0 0 1.4267 -1.1463 7.0623 H 0 0 0 0 0 0 2.4773 -2.0385 4.7512 H 0 0 0 0 0 0 2.1863 -0.3130 4.9194 H 0 0 0 0 0 0 0.5444 -2.3448 3.4156 H 0 0 0 0 0 0 0.9487 -0.7236 2.9158 H 0 0 0 0 0 0 -4.1728 0.3280 1.6853 H 0 0 0 0 0 0 -0.4288 1.9023 -0.6814 H 0 0 0 0 0 0 1.5528 0.3939 -0.5742 H 0 0 0 0 0 0 2.5159 -1.8229 -0.0941 H 0 0 0 0 0 0 2.2225 -4.1811 0.6109 H 0 0 0 0 0 0 -0.0403 -5.0498 1.1657 H 0 0 0 0 0 0 -2.0187 -3.5637 1.0161 H 0 0 0 0 0 0 -2.9898 -1.3429 0.5318 H 0 0 0 0 0 0 -5.8146 6.9294 -0.9240 N 0 3 0 0 0 0 -5.7827 5.9698 -1.2450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 67 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 35 66 1 0 0 0 40 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03928466 > 11_S_22_13_10_12 > -4.92762 > 6.76332e-05 > 1 > 11_S_22_13_10_12 > 22_S_23_11_59 $$$$ ZINC03928467 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 1.2769 5.7114 4.1926 C 0 0 0 0 0 0 1.2975 5.7375 5.6615 N 0 0 0 0 0 0 1.8205 4.5296 6.3370 C 0 0 0 0 0 0 3.3427 4.3625 6.1544 C 0 0 0 0 0 0 3.5676 2.8677 5.9192 C 0 0 0 0 0 0 2.3023 2.3937 5.2085 C 0 0 0 0 0 0 1.1754 3.2156 5.8395 C 0 0 0 0 0 0 0.8901 6.8156 6.3777 C 0 0 0 0 0 0 0.9867 6.8836 7.6032 O 0 0 0 0 0 0 0.1652 7.9877 5.6980 C 0 0 2 0 0 0 -0.1908 7.6997 4.7102 H 0 0 0 0 0 0 1.0915 9.2136 5.5433 C 0 0 0 0 0 0 0.3802 10.3769 4.8682 C 0 0 0 0 0 0 0.3616 10.4859 3.4613 C 0 0 0 0 0 0 -0.4035 11.4937 2.8391 C 0 0 0 0 0 0 -1.1604 12.3938 3.6223 C 0 0 0 0 0 0 -1.1089 12.3094 5.0307 C 0 0 0 0 0 0 -0.3347 11.3097 5.6489 C 0 0 0 0 0 0 -2.0225 13.3831 2.9856 C 0 0 0 0 0 0 -1.5643 14.1407 1.9890 N 0 0 0 0 0 0 -1.0000 8.3583 6.5055 N 0 0 1 0 0 0 -2.5638 8.1395 5.8478 S 0 0 0 0 0 0 -2.5547 8.8205 4.5429 O 0 0 0 0 0 0 -3.5174 8.5465 6.8867 O 0 0 0 0 0 0 -2.6596 6.3537 5.5941 C 0 0 0 0 0 0 -2.8516 5.9173 4.2672 C 0 0 0 0 0 0 -2.8249 4.5469 3.9600 C 0 0 0 0 0 0 -2.5890 3.6093 4.9794 C 0 0 0 0 0 0 -2.3966 4.0256 6.3165 C 0 0 0 0 0 0 -2.4509 5.4112 6.6390 C 0 0 0 0 0 0 -2.2857 5.8019 7.9887 C 0 0 0 0 0 0 -2.0384 4.8442 8.9859 C 0 0 0 0 0 0 -1.9595 3.4816 8.6551 C 0 0 0 0 0 0 -2.1417 3.0551 7.3178 C 0 0 0 0 0 0 -2.0715 1.7315 6.9311 O 0 0 0 0 0 0 -1.7848 0.7485 7.9157 C 0 0 0 0 0 0 1.6851 6.6293 3.7686 H 0 0 0 0 0 0 1.8744 4.8960 3.7863 H 0 0 0 0 0 0 0.2584 5.5751 3.8268 H 0 0 0 0 0 0 1.6219 4.5669 7.4106 H 0 0 0 0 0 0 3.7031 4.9174 5.2877 H 0 0 0 0 0 0 3.9007 4.7275 7.0179 H 0 0 0 0 0 0 3.6606 2.3559 6.8785 H 0 0 0 0 0 0 4.4738 2.6625 5.3477 H 0 0 0 0 0 0 2.1426 1.3196 5.3120 H 0 0 0 0 0 0 2.3742 2.6112 4.1424 H 0 0 0 0 0 0 0.7726 2.6700 6.6945 H 0 0 0 0 0 0 0.3423 3.3599 5.1516 H 0 0 0 0 0 0 1.4633 9.5337 6.5186 H 0 0 0 0 0 0 1.9739 8.9473 4.9595 H 0 0 0 0 0 0 0.8988 9.7711 2.8535 H 0 0 0 0 0 0 -0.4434 11.5348 1.7593 H 0 0 0 0 0 0 -1.6750 12.9927 5.6490 H 0 0 0 0 0 0 -0.3367 11.2204 6.7273 H 0 0 0 0 0 0 -3.9275 14.2031 3.0142 H 0 0 0 0 0 0 -0.5879 14.0571 1.7384 H 0 0 0 0 0 0 -2.1269 14.8244 1.5066 H 0 0 0 0 0 0 -0.9183 7.9409 7.4366 H 0 0 0 0 0 0 -3.0115 6.6377 3.4786 H 0 0 0 0 0 0 -2.9754 4.2119 2.9433 H 0 0 0 0 0 0 -2.5598 2.5588 4.7249 H 0 0 0 0 0 0 -2.3547 6.8334 8.2967 H 0 0 0 0 0 0 -1.9097 5.1557 10.0129 H 0 0 0 0 0 0 -1.7644 2.7815 9.4531 H 0 0 0 0 0 0 -1.7555 -0.2339 7.4444 H 0 0 0 0 0 0 -2.5551 0.7195 8.6875 H 0 0 0 0 0 0 -0.8121 0.9194 8.3791 H 0 0 0 0 0 0 -3.2812 13.5312 3.3974 N 0 3 0 0 0 0 -3.6245 12.8747 4.0898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 68 2 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 55 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03928467 > 10_S_21_8_12_11 > 4.28148 > 6.6082e-05 > 1 > 10_S_21_8_12_11 > 21_S_22_10_58 $$$$ ZINC03930259 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 8.2906 -1.0733 -2.3680 C 0 0 0 0 0 0 8.0293 -0.3372 -1.1963 C 0 0 0 0 0 0 6.7292 -0.3078 -0.6557 C 0 0 0 0 0 0 5.6857 -1.0153 -1.2877 C 0 0 0 0 0 0 4.3822 -0.9884 -0.7519 C 0 0 0 0 0 0 3.3519 -1.6986 -1.3959 C 0 0 0 0 0 0 3.6046 -2.4384 -2.5673 C 0 0 0 0 0 0 4.9077 -2.4686 -3.1028 C 0 0 0 0 0 0 5.9485 -1.7574 -2.4683 C 0 0 0 0 0 0 7.2529 -1.7827 -3.0032 C 0 0 0 0 0 0 1.6907 -1.6060 -0.7384 S 0 0 0 0 0 0 1.7223 -1.8418 0.7093 O 0 0 0 0 0 0 0.7631 -2.3510 -1.6003 O 0 0 0 0 0 0 1.2967 0.0435 -0.9256 N 0 0 2 0 0 0 1.0393 0.6029 -2.2669 C 0 0 1 0 0 0 1.6998 0.1050 -2.9771 H 0 0 0 0 0 0 -0.4394 0.3104 -2.6404 C 0 0 0 0 0 0 -1.1871 0.2486 -1.4372 O 0 0 0 0 0 0 1.3838 2.1046 -2.2976 C 0 0 0 0 0 0 1.6338 2.6492 -1.2195 O 0 0 0 0 0 0 1.4071 2.7777 -3.4700 N 0 0 0 0 0 0 1.3742 2.1743 -4.8048 C 0 0 0 0 0 0 1.9877 3.2171 -5.7359 C 0 0 0 0 0 0 1.6251 4.5417 -5.0832 C 0 0 0 0 0 0 1.5888 4.2353 -3.5777 C 0 0 1 0 0 0 2.5695 4.4710 -3.1594 H 0 0 0 0 0 0 0.5183 5.0679 -2.8273 C 0 0 0 0 0 0 -1.1889 4.5543 -3.2136 S 0 0 0 0 0 0 -1.7601 3.9841 -1.5893 C 0 0 0 0 0 0 -2.9981 3.0920 -1.7367 C 0 0 0 0 0 0 -3.3905 2.3783 -0.4332 C 0 0 0 0 0 0 -4.3751 1.2258 -0.6898 C 0 0 0 0 0 0 -4.6203 0.4228 0.5209 N 0 0 0 0 0 0 -3.9433 -0.6701 0.9071 C 0 0 0 0 0 0 -2.8874 -1.1161 0.2308 N 0 0 0 0 0 0 9.2902 -1.0961 -2.7789 H 0 0 0 0 0 0 8.8292 0.2034 -0.7102 H 0 0 0 0 0 0 6.5435 0.2584 0.2458 H 0 0 0 0 0 0 4.1657 -0.4334 0.1491 H 0 0 0 0 0 0 2.8033 -2.9801 -3.0489 H 0 0 0 0 0 0 5.1057 -3.0393 -3.9992 H 0 0 0 0 0 0 7.4674 -2.3463 -3.9000 H 0 0 0 0 0 0 1.9078 0.6624 -0.3837 H 0 0 0 0 0 0 -0.8664 1.0627 -3.3051 H 0 0 0 0 0 0 -0.5146 -0.6470 -3.1583 H 0 0 0 0 0 0 -0.4803 0.1098 -0.8000 H 0 0 0 0 0 0 1.9277 1.2378 -4.8751 H 0 0 0 0 0 0 0.3383 1.9860 -5.0898 H 0 0 0 0 0 0 3.0729 3.1038 -5.7578 H 0 0 0 0 0 0 1.6244 3.1381 -6.7616 H 0 0 0 0 0 0 0.6424 4.8565 -5.4379 H 0 0 0 0 0 0 2.3281 5.3379 -5.3321 H 0 0 0 0 0 0 0.6260 6.1212 -3.0892 H 0 0 0 0 0 0 0.6803 5.0199 -1.7502 H 0 0 0 0 0 0 -1.9647 4.8450 -0.9514 H 0 0 0 0 0 0 -0.9587 3.4188 -1.1148 H 0 0 0 0 0 0 -3.8370 3.6789 -2.1136 H 0 0 0 0 0 0 -2.7866 2.3451 -2.5021 H 0 0 0 0 0 0 -2.4968 1.9908 0.0568 H 0 0 0 0 0 0 -3.8233 3.1021 0.2589 H 0 0 0 0 0 0 -5.3264 1.6283 -1.0406 H 0 0 0 0 0 0 -4.0129 0.5737 -1.4858 H 0 0 0 0 0 0 -5.3893 0.7568 1.0852 H 0 0 0 0 0 0 -3.8358 -2.1445 2.3289 H 0 0 0 0 0 0 -2.4683 -0.5601 -0.5298 H 0 0 0 0 0 0 -2.3991 -1.9724 0.4491 H 0 0 0 0 0 0 -4.3334 -1.3308 1.9953 N 0 3 0 0 0 0 -5.1412 -1.0434 2.5303 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 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 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 67 2 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 64 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03930259 > 15_S_14_19_17_16 > 25_S_21_27_24_26 > -34.6177 > 7.73508e-05 > 1 > 14_S_11_15_43 > 15_S_14_19_17_16 > 25_S_21_27_24_26 $$$$ ZINC03930465 3D Structure written by MMmdl. 63 64 0 0 1 0 999 V2000 12.0420 -7.2605 -1.7242 C 0 0 0 0 0 0 12.5981 -6.1533 -2.6285 C 0 0 0 0 0 0 11.8306 -4.9671 -2.4787 O 0 0 0 0 0 0 12.1790 -4.0485 -1.5604 C 0 0 0 0 0 0 13.1718 -4.0904 -0.8364 O 0 0 0 0 0 0 11.1815 -2.8912 -1.4692 C 0 0 0 0 0 0 9.9369 -3.2179 -0.6097 C 0 0 1 0 0 0 10.3096 -3.6259 0.3338 H 0 0 0 0 0 0 9.1301 -1.9470 -0.2585 C 0 0 0 0 0 0 8.0704 -2.1710 1.2281 S 0 0 0 0 0 0 8.9461 -2.4398 2.3772 O 0 0 0 0 0 0 7.0130 -3.1411 0.8978 O 0 0 0 0 0 0 7.3109 -0.5673 1.4600 C 0 0 0 0 0 0 6.0897 -0.2752 0.8208 C 0 0 0 0 0 0 5.5143 1.0028 0.9708 C 0 0 0 0 0 0 6.1658 1.9814 1.7492 C 0 0 0 0 0 0 7.3929 1.6871 2.3781 C 0 0 0 0 0 0 7.9709 0.4100 2.2306 C 0 0 0 0 0 0 9.0758 -4.1975 -1.2852 N 0 0 0 0 0 0 8.7489 -5.3967 -0.7863 C 0 0 0 0 0 0 9.2058 -5.8267 0.2693 O 0 0 0 0 0 0 7.7082 -6.2116 -1.5540 C 0 0 0 0 0 0 6.2839 -5.9731 -1.0056 C 0 0 0 0 0 0 6.0922 -6.5969 0.3772 C 0 0 0 0 0 0 5.7449 -7.7718 0.4732 O 0 0 0 0 0 0 6.3102 -5.7889 1.4251 N 0 0 0 0 0 0 6.5133 -6.1875 2.7652 C 0 0 0 0 0 0 5.7389 -7.1917 3.3904 C 0 0 0 0 0 0 5.9977 -7.5589 4.7264 C 0 0 0 0 0 0 7.0272 -6.9190 5.4532 C 0 0 0 0 0 0 7.7846 -5.8988 4.8354 C 0 0 0 0 0 0 7.5239 -5.5346 3.4999 C 0 0 0 0 0 0 7.3139 -7.3168 6.8286 C 0 0 0 0 0 0 7.3816 -8.6076 7.1544 N 0 0 0 0 0 0 12.0963 -6.9760 -0.6727 H 0 0 0 0 0 0 10.9992 -7.4742 -1.9586 H 0 0 0 0 0 0 12.6089 -8.1831 -1.8484 H 0 0 0 0 0 0 12.5398 -6.4690 -3.6702 H 0 0 0 0 0 0 13.6537 -5.9740 -2.4170 H 0 0 0 0 0 0 10.8927 -2.5918 -2.4765 H 0 0 0 0 0 0 11.7192 -2.0475 -1.0362 H 0 0 0 0 0 0 8.5019 -1.6035 -1.0781 H 0 0 0 0 0 0 9.8064 -1.1309 -0.0050 H 0 0 0 0 0 0 5.5982 -1.0309 0.2250 H 0 0 0 0 0 0 4.5743 1.2347 0.4894 H 0 0 0 0 0 0 5.7233 2.9617 1.8633 H 0 0 0 0 0 0 7.8895 2.4419 2.9721 H 0 0 0 0 0 0 8.9121 0.1749 2.7073 H 0 0 0 0 0 0 8.6891 -3.9538 -2.1842 H 0 0 0 0 0 0 7.7498 -5.9606 -2.6138 H 0 0 0 0 0 0 7.9689 -7.2691 -1.4816 H 0 0 0 0 0 0 6.0487 -4.9084 -0.9760 H 0 0 0 0 0 0 5.5568 -6.4261 -1.6802 H 0 0 0 0 0 0 6.6210 -4.8466 1.1900 H 0 0 0 0 0 0 4.9501 -7.6910 2.8435 H 0 0 0 0 0 0 5.3934 -8.3311 5.1817 H 0 0 0 0 0 0 8.5896 -5.4045 5.3616 H 0 0 0 0 0 0 8.1300 -4.7733 3.0262 H 0 0 0 0 0 0 7.7350 -6.6131 8.7291 H 0 0 0 0 0 0 7.3044 -9.2875 6.4078 H 0 0 0 0 0 0 7.5617 -8.9422 8.0882 H 0 0 0 0 0 0 7.5120 -6.3945 7.7705 N 0 3 0 0 0 0 7.4029 -5.4220 7.5121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 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 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 62 2 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03930465 > 7_S_19_9_6_8 > -53.1041 > 9.02044e-05 > 1 > 7_S_19_9_6_8 $$$$ ZINC03932357 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -4.2776 -3.0033 -3.5576 C 0 0 0 0 0 0 -2.9060 -3.3654 -3.4950 O 0 0 0 0 0 0 -1.9650 -2.3606 -3.5414 C 0 0 0 0 0 0 -0.6144 -2.7480 -3.4379 C 0 0 0 0 0 0 0.4169 -1.7902 -3.4753 C 0 0 0 0 0 0 0.1061 -0.4236 -3.6177 C 0 0 0 0 0 0 -1.2411 -0.0244 -3.7253 C 0 0 0 0 0 0 -2.2715 -0.9844 -3.6863 C 0 0 0 0 0 0 1.2158 0.6071 -3.6717 C 0 0 0 0 0 0 1.7493 0.7762 -5.0962 C 0 0 0 0 0 0 3.0696 2.0273 -5.1263 S 0 0 0 0 0 0 2.4792 3.3399 -4.8347 O 0 0 0 0 0 0 4.2070 1.5208 -4.3519 O 0 0 0 0 0 0 3.5529 2.0262 -6.7685 N 0 0 1 0 0 0 3.0462 3.0421 -7.7015 C 0 0 1 0 0 0 2.0105 3.2598 -7.4313 H 0 0 0 0 0 0 3.8705 4.3274 -7.6143 C 0 0 0 0 0 0 3.2320 5.3566 -8.5540 C 0 0 2 0 0 0 2.2252 5.5721 -8.1927 H 0 0 0 0 0 0 3.1043 4.8769 -9.8943 O 0 0 0 0 0 0 2.7805 3.5936 -10.2082 C 0 0 0 0 0 0 2.3707 3.2720 -11.3187 O 0 0 0 0 0 0 3.0681 2.5182 -9.1446 C 0 0 0 0 0 0 4.0244 6.6712 -8.6017 C 0 0 0 0 0 0 3.4188 7.5847 -9.5630 N 0 0 0 0 0 0 3.6866 8.8925 -9.6295 C 0 0 0 0 0 0 4.4640 9.4430 -8.8530 O 0 0 0 0 0 0 2.9815 9.7001 -10.7261 C 0 0 0 0 0 0 3.8989 10.7635 -11.3174 C 0 0 0 0 0 0 4.0529 12.0078 -10.6681 C 0 0 0 0 0 0 4.9192 12.9853 -11.1961 C 0 0 0 0 0 0 5.6355 12.7298 -12.3865 C 0 0 0 0 0 0 5.4705 11.4912 -13.0468 C 0 0 0 0 0 0 4.6068 10.5127 -12.5131 C 0 0 0 0 0 0 6.5494 13.7357 -12.9219 C 0 0 0 0 0 0 7.4023 14.3659 -12.1143 N 0 0 0 0 0 0 -4.8901 -3.9023 -3.4911 H 0 0 0 0 0 0 -4.5565 -2.3526 -2.7276 H 0 0 0 0 0 0 -4.5170 -2.5106 -4.5008 H 0 0 0 0 0 0 -0.3703 -3.7945 -3.3264 H 0 0 0 0 0 0 1.4453 -2.1113 -3.3928 H 0 0 0 0 0 0 -1.4917 1.0205 -3.8365 H 0 0 0 0 0 0 -3.2905 -0.6395 -3.7694 H 0 0 0 0 0 0 0.8488 1.5625 -3.2931 H 0 0 0 0 0 0 2.0237 0.3066 -3.0023 H 0 0 0 0 0 0 2.1622 -0.1593 -5.4678 H 0 0 0 0 0 0 0.9604 1.0981 -5.7717 H 0 0 0 0 0 0 4.5214 1.7244 -6.8777 H 0 0 0 0 0 0 3.8809 4.7161 -6.5948 H 0 0 0 0 0 0 4.9089 4.1424 -7.8939 H 0 0 0 0 0 0 4.0449 2.0932 -9.3756 H 0 0 0 0 0 0 2.3440 1.7114 -9.2620 H 0 0 0 0 0 0 4.0503 7.1265 -7.6092 H 0 0 0 0 0 0 5.0591 6.4862 -8.8950 H 0 0 0 0 0 0 2.7888 7.1654 -10.2328 H 0 0 0 0 0 0 2.6266 9.0378 -11.5165 H 0 0 0 0 0 0 2.1001 10.1764 -10.2952 H 0 0 0 0 0 0 3.5211 12.2022 -9.7457 H 0 0 0 0 0 0 5.0224 13.9292 -10.6782 H 0 0 0 0 0 0 6.0215 11.2696 -13.9507 H 0 0 0 0 0 0 4.5014 9.5609 -13.0165 H 0 0 0 0 0 0 7.1632 14.7047 -14.6442 H 0 0 0 0 0 0 7.4419 14.0725 -11.1459 H 0 0 0 0 0 0 8.0431 15.0812 -12.4222 H 0 0 0 0 0 0 6.5412 14.0327 -14.2215 N 0 3 0 0 0 0 5.8401 13.5957 -14.8059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 65 2 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03932357 > 15_S_14_23_17_16 > 18_S_20_24_17_19 > -55.2675 > 7.00838e-05 > 1 > 14_R_11_15_48 > 15_S_14_23_17_16 > 18_S_20_24_17_19 $$$$ ZINC03933542 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.6755 -4.1388 0.2042 C 0 0 0 0 0 0 -2.0055 -3.8922 -0.1870 C 0 0 0 0 0 0 -2.4915 -2.5714 -0.2393 C 0 0 0 0 0 0 -1.6491 -1.4921 0.1018 C 0 0 0 0 0 0 -0.3156 -1.7427 0.4889 C 0 0 0 0 0 0 0.1690 -3.0639 0.5418 C 0 0 0 0 0 0 -2.1723 -0.0701 0.0479 C 0 0 0 0 0 0 -3.1741 0.2581 1.1811 C 0 0 2 0 0 0 -3.7814 -0.6131 1.4333 H 0 0 0 0 0 0 -4.0881 1.4137 0.7729 C 0 0 0 0 0 0 -3.3725 2.6978 1.2485 C 0 0 2 0 0 0 -2.6832 3.0158 0.4649 H 0 0 0 0 0 0 -2.5262 2.2276 2.3667 N 0 0 0 0 0 0 -2.4811 0.8262 2.4019 C 0 0 0 0 0 0 -1.9044 0.1630 3.4291 C 0 0 0 0 0 0 -1.2566 0.8750 4.4415 N 0 0 0 0 0 0 -1.1514 2.1679 4.3944 C 0 0 0 0 0 0 -1.8040 2.9615 3.2592 C 0 0 0 0 0 0 -1.6696 4.1895 3.2121 O 0 0 0 0 0 0 -0.4923 2.9818 5.2996 N 0 0 0 0 0 0 0.2355 2.5036 6.4630 C 0 0 0 0 0 0 -0.6449 2.0655 7.6407 C 0 0 0 0 0 0 0.3942 2.7206 8.5597 C 0 0 0 0 0 0 0.7859 3.6096 7.3718 C 0 0 0 0 0 0 -1.9154 -1.5575 3.5440 Cl 0 0 0 0 0 0 -4.3743 3.8688 1.4480 C 0 0 0 0 0 0 -5.4484 3.8269 0.8511 O 0 0 0 0 0 0 -4.0468 4.9022 2.2387 N 0 0 0 0 0 0 -4.8078 6.0936 2.6295 C 0 0 0 0 0 0 -6.2960 6.1024 2.3040 C 0 0 0 0 0 0 -6.7643 6.7380 1.1349 C 0 0 0 0 0 0 -8.1307 6.6810 0.7951 C 0 0 0 0 0 0 -9.0404 5.9903 1.6270 C 0 0 0 0 0 0 -8.5751 5.3726 2.8095 C 0 0 0 0 0 0 -7.2066 5.4265 3.1432 C 0 0 0 0 0 0 -10.4479 5.8941 1.2520 C 0 0 0 0 0 0 -10.7877 5.5712 0.0043 N 0 0 0 0 0 0 -0.3033 -5.1523 0.2470 H 0 0 0 0 0 0 -2.6529 -4.7177 -0.4454 H 0 0 0 0 0 0 -3.5137 -2.3918 -0.5388 H 0 0 0 0 0 0 0.3398 -0.9271 0.7572 H 0 0 0 0 0 0 1.1884 -3.2538 0.8452 H 0 0 0 0 0 0 -1.3431 0.6389 0.0346 H 0 0 0 0 0 0 -2.6581 0.0304 -0.9236 H 0 0 0 0 0 0 -4.3250 1.4362 -0.2916 H 0 0 0 0 0 0 -5.0376 1.2968 1.2998 H 0 0 0 0 0 0 -0.4314 3.9711 5.0963 H 0 0 0 0 0 0 0.9930 1.7561 6.2129 H 0 0 0 0 0 0 -1.6138 2.5667 7.6763 H 0 0 0 0 0 0 -0.7457 0.9852 7.7552 H 0 0 0 0 0 0 1.1887 2.0340 8.8589 H 0 0 0 0 0 0 -0.0217 3.2532 9.4157 H 0 0 0 0 0 0 1.8571 3.7932 7.2758 H 0 0 0 0 0 0 0.2112 4.5371 7.3437 H 0 0 0 0 0 0 -3.1092 4.8446 2.6384 H 0 0 0 0 0 0 -4.6857 6.2335 3.7042 H 0 0 0 0 0 0 -4.3361 6.9596 2.1633 H 0 0 0 0 0 0 -6.0669 7.2411 0.4791 H 0 0 0 0 0 0 -8.4675 7.1650 -0.1115 H 0 0 0 0 0 0 -9.2511 4.8205 3.4480 H 0 0 0 0 0 0 -6.8464 4.9189 4.0275 H 0 0 0 0 0 0 -12.3900 6.0501 1.9486 H 0 0 0 0 0 0 -10.0437 5.3142 -0.6332 H 0 0 0 0 0 0 -11.7400 5.5031 -0.3200 H 0 0 0 0 0 0 -11.4049 6.1245 2.1511 N 0 3 0 0 0 0 -11.1267 6.4284 3.0752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 65 2 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03933542 > 8_R_14_10_7_9 > 11_S_13_26_10_12 > 7.23445 > 6.41795e-05 > 1 > 8_R_14_10_7_9 > 11_S_13_26_10_12 $$$$ ZINC03933548 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.3690 8.0014 0.0885 C 0 0 0 0 0 0 -0.0160 7.4468 0.5782 C 0 0 0 0 0 0 1.0848 7.7782 -0.4553 C 0 0 0 0 0 0 1.9067 6.4957 -0.6809 C 0 0 2 0 0 0 2.0273 6.3072 -1.7490 H 0 0 0 0 0 0 1.0866 5.4422 -0.0924 N 0 0 0 0 0 0 -0.0009 5.9228 0.6438 C 0 0 0 0 0 0 -0.8267 5.0596 1.2876 C 0 0 0 0 0 0 -0.6010 3.6796 1.2080 N 0 0 0 0 0 0 0.3923 3.1923 0.5281 C 0 0 0 0 0 0 1.3638 4.1183 -0.1971 C 0 0 0 0 0 0 2.3310 3.6567 -0.8164 O 0 0 0 0 0 0 0.7176 1.8571 0.3574 N 0 0 0 0 0 0 -0.0256 0.7303 0.8981 C 0 0 0 0 0 0 0.0959 0.5903 2.4179 C 0 0 0 0 0 0 -0.2725 -0.8696 2.7053 C 0 0 0 0 0 0 -0.0518 -1.6375 1.3917 C 0 0 0 0 0 0 0.4836 -0.6160 0.3831 C 0 0 0 0 0 0 -2.1610 5.5666 2.2574 Cl 0 0 0 0 0 0 3.2812 6.5575 0.0063 C 0 0 0 0 0 0 3.3600 6.5347 1.2330 O 0 0 0 0 0 0 4.3560 6.6156 -0.7958 N 0 0 0 0 0 0 5.7677 6.4827 -0.4208 C 0 0 0 0 0 0 6.0515 5.6412 0.8207 C 0 0 0 0 0 0 5.6130 4.3002 0.8789 C 0 0 0 0 0 0 5.7865 3.5452 2.0555 C 0 0 0 0 0 0 6.4140 4.1233 3.1815 C 0 0 0 0 0 0 6.8865 5.4531 3.1120 C 0 0 0 0 0 0 6.7028 6.2089 1.9362 C 0 0 0 0 0 0 6.5472 3.3596 4.4183 C 0 0 0 0 0 0 5.5058 2.6831 4.9023 N 0 0 0 0 0 0 0.3377 8.0531 1.9500 C 0 0 0 0 0 0 -2.1632 7.8656 0.8215 H 0 0 0 0 0 0 -1.3064 9.0727 -0.1069 H 0 0 0 0 0 0 -1.6912 7.5179 -0.8346 H 0 0 0 0 0 0 0.6373 8.0669 -1.4076 H 0 0 0 0 0 0 1.7001 8.6264 -0.1483 H 0 0 0 0 0 0 1.4777 1.6453 -0.2768 H 0 0 0 0 0 0 -1.0805 0.8363 0.6329 H 0 0 0 0 0 0 1.1237 0.7733 2.7330 H 0 0 0 0 0 0 -0.5437 1.2936 2.9541 H 0 0 0 0 0 0 -1.3200 -0.9418 3.0027 H 0 0 0 0 0 0 0.3236 -1.2773 3.5226 H 0 0 0 0 0 0 -1.0022 -2.0441 1.0419 H 0 0 0 0 0 0 0.6321 -2.4781 1.5156 H 0 0 0 0 0 0 0.1558 -0.8295 -0.6356 H 0 0 0 0 0 0 1.5743 -0.6424 0.3944 H 0 0 0 0 0 0 4.1682 6.6634 -1.7861 H 0 0 0 0 0 0 6.3084 6.0464 -1.2614 H 0 0 0 0 0 0 6.1737 7.4859 -0.2843 H 0 0 0 0 0 0 5.1001 3.8664 0.0302 H 0 0 0 0 0 0 5.4243 2.5267 2.0851 H 0 0 0 0 0 0 7.3518 5.9198 3.9695 H 0 0 0 0 0 0 7.0266 7.2403 1.9069 H 0 0 0 0 0 0 7.8434 2.8422 5.9458 H 0 0 0 0 0 0 4.6135 2.7980 4.4367 H 0 0 0 0 0 0 5.5363 2.1304 5.7451 H 0 0 0 0 0 0 1.2865 7.6747 2.3297 H 0 0 0 0 0 0 0.4161 9.1394 1.8957 H 0 0 0 0 0 0 -0.4220 7.8242 2.6977 H 0 0 0 0 0 0 7.7064 3.3342 5.0763 N 0 3 0 0 0 0 8.4998 3.8053 4.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 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 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 61 2 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 55 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03933548 > 4_S_6_20_3_5 > 5.6183 > 9.41801e-05 > 1 > 4_S_6_20_3_5 $$$$ ZINC03933550 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 11.3885 -3.1259 -6.2631 C 0 0 0 0 0 0 10.3604 -2.0197 -6.4811 C 0 0 0 0 0 0 9.6079 -2.1220 -7.4470 O 0 0 0 0 0 0 10.3140 -0.8834 -5.5213 C 0 0 0 0 0 0 9.4739 0.1745 -5.6319 C 0 0 0 0 0 0 9.4819 1.1975 -4.6820 N 0 0 0 0 0 0 10.2937 1.1710 -3.5933 C 0 0 0 0 0 0 10.3259 2.0731 -2.7495 O 0 0 0 0 0 0 11.2242 -0.0528 -3.5023 C 0 0 0 0 0 0 11.2044 -0.9557 -4.4376 N 0 0 0 0 0 0 12.1476 -0.2026 -2.4786 N 0 0 0 0 0 0 11.8752 -0.1426 -1.1278 C 0 0 0 0 0 0 10.7750 -0.0362 -0.5725 O 0 0 0 0 0 0 13.0328 -0.2657 -0.4811 O 0 0 0 0 0 0 13.0655 -0.1832 0.9340 C 0 0 0 0 0 0 14.4545 -0.4375 1.4831 C 0 0 0 0 0 0 15.0339 0.4703 2.3943 C 0 0 0 0 0 0 16.3193 0.2245 2.9162 C 0 0 0 0 0 0 17.0270 -0.9307 2.5320 C 0 0 0 0 0 0 16.4498 -1.8413 1.6262 C 0 0 0 0 0 0 15.1647 -1.5963 1.1039 C 0 0 0 0 0 0 8.5097 2.2553 -4.9673 C 0 0 1 0 0 0 9.0046 3.2276 -4.9395 H 0 0 0 0 0 0 8.0138 1.9408 -6.3929 C 0 0 0 0 0 0 8.4270 0.4937 -6.6771 C 0 0 0 0 0 0 7.3646 2.2151 -3.9443 C 0 0 0 0 0 0 6.9223 1.1353 -3.5551 O 0 0 0 0 0 0 6.9079 3.3931 -3.4913 N 0 0 0 0 0 0 6.0919 3.5849 -2.2900 C 0 0 0 0 0 0 6.5048 2.6882 -1.1277 C 0 0 0 0 0 0 7.8229 2.7642 -0.6296 C 0 0 0 0 0 0 8.2755 1.8373 0.3267 C 0 0 0 0 0 0 7.4094 0.8270 0.7973 C 0 0 0 0 0 0 6.0734 0.7811 0.3383 C 0 0 0 0 0 0 5.6232 1.7102 -0.6217 C 0 0 0 0 0 0 7.9098 -0.1903 1.7152 C 0 0 0 0 0 0 9.6190 -0.4680 0.6683 H 0 0 0 0 0 0 7.1830 -0.5681 2.7676 N 0 0 0 0 0 0 11.2170 -3.6164 -5.3057 H 0 0 0 0 0 0 11.3156 -3.8725 -7.0537 H 0 0 0 0 0 0 12.3958 -2.7109 -6.2703 H 0 0 0 0 0 0 13.0946 -0.4515 -2.7111 H 0 0 0 0 0 0 12.7211 0.8032 1.2481 H 0 0 0 0 0 0 12.3849 -0.9189 1.3645 H 0 0 0 0 0 0 14.5011 1.3607 2.6951 H 0 0 0 0 0 0 16.7654 0.9223 3.6108 H 0 0 0 0 0 0 18.0141 -1.1180 2.9314 H 0 0 0 0 0 0 16.9953 -2.7269 1.3317 H 0 0 0 0 0 0 14.7289 -2.2986 0.4079 H 0 0 0 0 0 0 6.9398 2.0870 -6.5230 H 0 0 0 0 0 0 8.5115 2.6032 -7.1024 H 0 0 0 0 0 0 7.5857 -0.1919 -6.5616 H 0 0 0 0 0 0 8.8190 0.3841 -7.6895 H 0 0 0 0 0 0 7.2843 4.2258 -3.9185 H 0 0 0 0 0 0 5.0475 3.4036 -2.5485 H 0 0 0 0 0 0 6.1601 4.6267 -1.9750 H 0 0 0 0 0 0 8.5130 3.4938 -1.0312 H 0 0 0 0 0 0 9.3030 1.8887 0.6599 H 0 0 0 0 0 0 5.4011 0.0016 0.6691 H 0 0 0 0 0 0 4.6209 1.6279 -1.0195 H 0 0 0 0 0 0 7.4783 -1.2751 3.4222 H 0 0 0 0 0 0 6.3104 -0.0862 2.9380 H 0 0 0 0 0 0 9.0966 -0.7574 1.5068 N 0 3 0 0 0 0 9.4676 -1.5116 2.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 38 1 0 0 0 36 63 2 0 0 0 37 63 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03933550 > 22_S_6_26_24_23 > -35.9813 > 0.000108773 > 1 > 22_S_6_26_24_23 $$$$ ZINC03933659 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.7214 -4.9988 2.0248 C 0 0 0 0 0 0 4.0321 -4.5208 0.9773 C 0 0 0 0 0 0 2.6597 -3.8854 1.0711 C 0 0 0 0 0 0 2.6521 -2.4460 0.5455 C 0 0 0 0 0 0 1.3293 -1.9391 0.6492 O 0 0 0 0 0 0 1.0958 -0.6362 0.2697 C 0 0 0 0 0 0 -0.2181 -0.1531 0.4391 C 0 0 0 0 0 0 -0.5534 1.1670 0.0798 C 0 0 0 0 0 0 0.4366 2.0191 -0.4451 C 0 0 0 0 0 0 1.7485 1.5469 -0.6388 C 0 0 0 0 0 0 2.0804 0.2253 -0.2785 C 0 0 0 0 0 0 0.0190 3.7056 -0.9086 S 0 0 0 0 0 0 0.7596 4.0335 -2.1349 O 0 0 0 0 0 0 -1.4425 3.8626 -0.8488 O 0 0 0 0 0 0 0.6776 4.6896 0.3498 N 0 0 2 0 0 0 2.1410 4.6941 0.5173 C 0 0 0 0 0 0 2.6670 5.9695 1.1502 C 0 0 0 0 0 0 2.5875 7.1878 0.4470 C 0 0 0 0 0 0 3.0584 8.3782 1.0347 C 0 0 0 0 0 0 3.6148 8.3614 2.3359 C 0 0 0 0 0 0 3.6779 7.1378 3.0397 C 0 0 0 0 0 0 3.2089 5.9475 2.4510 C 0 0 0 0 0 0 4.0936 9.5451 2.9557 N 0 0 0 0 0 0 4.5014 10.6337 2.2987 C 0 0 0 0 0 0 4.9265 11.5945 3.1100 N 0 0 0 0 0 0 4.7498 10.9803 4.3215 C 0 0 0 0 0 0 4.2603 9.7400 4.2833 N 0 0 0 0 0 0 -0.1264 4.8439 1.5794 C 0 0 0 0 0 0 -0.2181 3.6060 2.4730 C 0 0 0 0 0 0 0.8116 3.0445 2.8443 O 0 0 0 0 0 0 -1.4498 3.1964 2.8122 N 0 0 0 0 0 0 -1.5324 2.4759 4.0330 O 0 0 0 0 0 0 5.6975 -5.4432 1.8929 H 0 0 0 0 0 0 4.3239 -4.9548 3.0287 H 0 0 0 0 0 0 4.4627 -4.5839 -0.0123 H 0 0 0 0 0 0 2.3129 -3.9011 2.1052 H 0 0 0 0 0 0 1.9583 -4.4909 0.4962 H 0 0 0 0 0 0 2.9810 -2.4289 -0.4948 H 0 0 0 0 0 0 3.3394 -1.8355 1.1339 H 0 0 0 0 0 0 -0.9739 -0.8057 0.8511 H 0 0 0 0 0 0 -1.5623 1.5284 0.2094 H 0 0 0 0 0 0 2.4932 2.1998 -1.0685 H 0 0 0 0 0 0 3.0959 -0.1042 -0.4356 H 0 0 0 0 0 0 2.4616 3.8210 1.0861 H 0 0 0 0 0 0 2.6136 4.6032 -0.4616 H 0 0 0 0 0 0 2.1531 7.2080 -0.5431 H 0 0 0 0 0 0 2.9680 9.2979 0.4773 H 0 0 0 0 0 0 4.0889 7.1111 4.0390 H 0 0 0 0 0 0 3.2567 5.0207 3.0064 H 0 0 0 0 0 0 4.5061 10.7345 1.2233 H 0 0 0 0 0 0 4.9951 11.4603 5.2581 H 0 0 0 0 0 0 0.2722 5.6579 2.1840 H 0 0 0 0 0 0 -1.1277 5.1692 1.2964 H 0 0 0 0 0 0 -2.2800 3.7531 2.6636 H 0 0 0 0 0 0 -2.3851 2.0686 4.0139 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03933659 > -0.109968 > 9.65712e-05 > 1 > 15_R_12_28_16 $$$$ ZINC03936343 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.6490 1.7218 1.0288 C 0 0 0 0 0 0 9.3020 2.4103 1.1930 C 0 0 0 0 0 0 9.1174 3.1555 2.1536 O 0 0 0 0 0 0 8.3974 2.1629 0.2328 N 0 0 0 0 0 0 6.9661 2.5073 0.1154 C 0 0 2 0 0 0 6.8771 3.2808 -0.6481 H 0 0 0 0 0 0 6.3474 2.9589 1.4142 C 0 0 0 0 0 0 5.8499 4.2764 1.5388 C 0 0 0 0 0 0 5.3555 4.7656 2.7616 C 0 0 0 0 0 0 5.3470 3.9347 3.8986 C 0 0 0 0 0 0 5.7832 2.6008 3.7879 C 0 0 0 0 0 0 6.2752 2.1250 2.5599 C 0 0 0 0 0 0 4.9569 4.4921 5.2451 C 0 0 0 0 0 0 6.1435 1.2751 -0.3273 C 0 0 0 0 0 0 6.6233 0.1388 -0.3161 O 0 0 0 0 0 0 4.7333 1.4921 -0.7796 C 0 0 0 0 0 0 4.1770 2.6774 -1.0796 N 0 0 0 0 0 0 2.8425 2.5019 -1.4238 C 0 0 0 0 0 0 1.9319 3.5143 -1.7803 C 0 0 0 0 0 0 0.5900 3.2161 -2.0830 C 0 0 0 0 0 0 0.1251 1.8818 -2.0417 C 0 0 0 0 0 0 1.0280 0.8506 -1.7078 C 0 0 0 0 0 0 2.3643 1.1617 -1.3982 C 0 0 0 0 0 0 3.6723 0.0798 -0.9330 S 0 0 0 0 0 0 -1.1555 1.5648 -2.3097 N 0 0 0 0 0 0 -2.5591 2.5693 -2.3448 S 0 0 0 0 0 0 -3.6804 1.6344 -2.1916 O 0 0 0 0 0 0 -2.3190 3.6417 -1.3693 O 0 0 0 0 0 0 -2.5462 3.2403 -4.0553 C 0 0 0 0 0 0 -3.5715 4.3488 -4.2134 C 0 0 0 0 0 0 -4.9447 4.0333 -4.2969 C 0 0 0 0 0 0 -5.8978 5.0576 -4.4538 C 0 0 0 0 0 0 -5.4836 6.4009 -4.5304 C 0 0 0 0 0 0 -4.1148 6.7199 -4.4478 C 0 0 0 0 0 0 -3.1596 5.6972 -4.2899 C 0 0 0 0 0 0 11.3055 1.9626 1.8656 H 0 0 0 0 0 0 10.5269 0.6390 0.9958 H 0 0 0 0 0 0 11.1383 2.0488 0.1112 H 0 0 0 0 0 0 8.6930 1.4927 -0.4626 H 0 0 0 0 0 0 5.8759 4.9374 0.6830 H 0 0 0 0 0 0 5.0127 5.7898 2.8125 H 0 0 0 0 0 0 5.7806 1.9355 4.6402 H 0 0 0 0 0 0 6.6514 1.1118 2.5069 H 0 0 0 0 0 0 4.2279 5.2963 5.1285 H 0 0 0 0 0 0 4.4930 3.7161 5.8570 H 0 0 0 0 0 0 6.5892 5.7040 5.2998 H 0 0 0 0 0 0 5.9768 5.3737 6.8037 H 0 0 0 0 0 0 2.2704 4.5379 -1.8069 H 0 0 0 0 0 0 -0.0717 4.0327 -2.3323 H 0 0 0 0 0 0 0.7141 -0.1819 -1.6694 H 0 0 0 0 0 0 -1.4178 0.5999 -2.1804 H 0 0 0 0 0 0 -1.5465 3.6074 -4.2691 H 0 0 0 0 0 0 -2.7605 2.4210 -4.7385 H 0 0 0 0 0 0 -5.2780 3.0067 -4.2314 H 0 0 0 0 0 0 -6.9485 4.8122 -4.5122 H 0 0 0 0 0 0 -6.2164 7.1860 -4.6493 H 0 0 0 0 0 0 -3.7987 7.7515 -4.5036 H 0 0 0 0 0 0 -2.1142 5.9611 -4.2239 H 0 0 0 0 0 0 6.1795 4.9946 5.8910 N 0 3 0 0 0 0 6.8403 4.2338 5.9663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 59 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 46 59 1 0 0 0 47 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03936343 > 5_R_4_14_7_6 > -42.2405 > 5.98222e-05 > 1 > 5_R_4_14_7_6 $$$$ ZINC03936845 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -4.5615 -2.0648 -9.7363 C 0 0 0 0 0 0 -4.4163 -1.6416 -8.2806 C 0 0 0 0 0 0 -3.2698 -1.8408 -7.6060 C 0 0 0 0 0 0 -3.1637 -1.3985 -6.2384 C 0 0 0 0 0 0 -4.1674 -0.7004 -5.6668 C 0 0 0 0 0 0 -5.4019 -0.4187 -6.4097 C 0 0 0 0 0 0 -6.3275 0.2006 -5.8745 O 0 0 0 0 0 0 -5.5153 -0.9864 -7.6524 N 0 0 0 0 0 0 -6.8522 -0.9690 -8.2913 C 0 0 0 0 0 0 -7.6086 -2.2220 -7.8434 C 0 0 0 0 0 0 -7.4546 -3.2919 -8.4232 O 0 0 0 0 0 0 -8.3335 -2.1033 -6.7228 N 0 0 0 0 0 0 -8.8191 -3.2180 -5.9136 C 0 0 0 0 0 0 -7.9186 -3.3818 -4.6672 C 0 0 0 0 0 0 -6.4806 -3.7868 -5.0085 C 0 0 0 0 0 0 -5.5819 -3.6602 -3.7801 C 0 0 0 0 0 0 -6.0957 -4.3435 -2.5687 N 0 0 0 0 0 0 -7.5716 -4.4727 -2.3829 C 0 0 0 0 0 0 -8.4139 -4.4428 -3.6799 C 0 0 0 0 0 0 -5.2342 -4.6428 -1.5567 C 0 0 0 0 0 0 -3.9347 -4.3245 -1.6186 N 0 0 0 0 0 0 -4.1530 -0.2632 -4.3313 N 0 0 0 0 0 0 -3.1210 -0.7903 -3.0743 S 0 0 0 0 0 0 -2.9674 -2.2483 -3.2233 O 0 0 0 0 0 0 -3.6934 -0.2622 -1.8316 O 0 0 0 0 0 0 -1.5247 0.0610 -3.3998 C 0 0 0 0 0 0 -0.3795 -0.7250 -2.7888 C 0 0 0 0 0 0 -0.1093 -0.6175 -1.4075 C 0 0 0 0 0 0 0.9525 -1.3446 -0.8364 C 0 0 0 0 0 0 1.7486 -2.1807 -1.6421 C 0 0 0 0 0 0 1.4829 -2.2894 -3.0204 C 0 0 0 0 0 0 0.4220 -1.5630 -3.5945 C 0 0 0 0 0 0 -3.6300 -2.4873 -10.1148 H 0 0 0 0 0 0 -5.3288 -2.8298 -9.8566 H 0 0 0 0 0 0 -4.8047 -1.2138 -10.3732 H 0 0 0 0 0 0 -2.4272 -2.3223 -8.0845 H 0 0 0 0 0 0 -2.2673 -1.6496 -5.6920 H 0 0 0 0 0 0 -7.4236 -0.0732 -8.0425 H 0 0 0 0 0 0 -6.8033 -0.9563 -9.3780 H 0 0 0 0 0 0 -8.4176 -1.1752 -6.3300 H 0 0 0 0 0 0 -9.8445 -2.9966 -5.6147 H 0 0 0 0 0 0 -8.8610 -4.1452 -6.4899 H 0 0 0 0 0 0 -7.9039 -2.4175 -4.1545 H 0 0 0 0 0 0 -6.4463 -4.8003 -5.4123 H 0 0 0 0 0 0 -6.0616 -3.1557 -5.7871 H 0 0 0 0 0 0 -5.4564 -2.6072 -3.5327 H 0 0 0 0 0 0 -4.6010 -4.0563 -4.0428 H 0 0 0 0 0 0 -7.8848 -3.6544 -1.7331 H 0 0 0 0 0 0 -7.7999 -5.3967 -1.8527 H 0 0 0 0 0 0 -9.4533 -4.2353 -3.4200 H 0 0 0 0 0 0 -8.4174 -5.4286 -4.1489 H 0 0 0 0 0 0 -5.0374 -5.4616 0.3295 H 0 0 0 0 0 0 -3.5832 -3.6974 -2.3526 H 0 0 0 0 0 0 -3.2575 -4.5795 -0.9162 H 0 0 0 0 0 0 -4.9448 0.3223 -4.0536 H 0 0 0 0 0 0 -1.3860 0.1648 -4.4733 H 0 0 0 0 0 0 -1.5799 1.0639 -2.9776 H 0 0 0 0 0 0 -0.7104 0.0221 -0.7758 H 0 0 0 0 0 0 1.1624 -1.2558 0.2201 H 0 0 0 0 0 0 2.5683 -2.7328 -1.2043 H 0 0 0 0 0 0 2.0998 -2.9265 -3.6383 H 0 0 0 0 0 0 0.2370 -1.6573 -4.6549 H 0 0 0 0 0 0 -5.6543 -5.2546 -0.4426 N 0 3 0 0 0 0 -6.6201 -5.5361 -0.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 63 2 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 52 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03936845 > -29.8786 > 7.52311e-05 > 1 $$$$ ZINC03937550 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7040 6.5749 2.5431 C 0 0 0 0 0 0 1.5954 5.3473 1.6513 C 0 0 0 0 0 0 2.4553 4.4721 1.6941 O 0 0 0 0 0 0 0.5348 5.2813 0.8435 N 0 0 0 0 0 0 0.2053 4.1493 -0.0113 C 0 0 0 0 0 0 -1.1991 3.6627 0.3379 C 0 0 0 0 0 0 -2.0773 4.4960 0.5610 O 0 0 0 0 0 0 -1.3731 2.3316 0.3876 N 0 0 0 0 0 0 -2.5565 1.5985 0.6718 C 0 0 0 0 0 0 -2.4028 0.2910 1.1759 C 0 0 0 0 0 0 -3.5318 -0.4972 1.4604 C 0 0 0 0 0 0 -4.8235 0.0128 1.2315 C 0 0 0 0 0 0 -5.0065 1.3165 0.7087 C 0 0 0 0 0 0 -3.8583 2.0987 0.4299 C 0 0 0 0 0 0 -6.3695 1.8491 0.4573 C 0 0 0 0 0 0 -6.4536 3.0378 -0.1513 N 0 0 0 0 0 0 -7.6548 3.5930 -0.4090 C 0 0 0 0 0 0 -8.8065 2.8863 -0.0272 C 0 0 0 0 0 0 -10.1873 3.1773 -0.1498 C 0 0 0 0 0 0 -10.7896 2.0607 0.4089 C 0 0 0 0 0 0 -9.8418 1.1482 0.8700 O 0 0 0 0 0 0 -8.5904 1.6619 0.5897 C 0 0 0 0 0 0 -7.3955 1.0878 0.8559 N 0 0 0 0 0 0 -12.2089 1.7246 0.6120 C 0 0 0 0 0 0 -13.0594 2.6164 0.6592 O 0 0 0 0 0 0 -12.5877 0.2885 0.7785 C 0 0 0 0 0 0 -11.9000 -0.7559 0.1164 C 0 0 0 0 0 0 -12.2939 -2.0981 0.2871 C 0 0 0 0 0 0 -13.3943 -2.4238 1.1174 C 0 0 0 0 0 0 -14.0877 -1.3813 1.7613 C 0 0 0 0 0 0 -13.6946 -0.0394 1.5924 C 0 0 0 0 0 0 -13.8467 -3.7055 1.3410 O 0 0 0 0 0 0 -13.1564 -4.7780 0.7171 C 0 0 0 0 0 0 -10.7760 4.2642 -0.6886 N 0 0 0 0 0 0 0.8420 6.6428 3.2066 H 0 0 0 0 0 0 2.6031 6.5192 3.1574 H 0 0 0 0 0 0 1.7585 7.4818 1.9410 H 0 0 0 0 0 0 -0.1882 5.9829 0.9216 H 0 0 0 0 0 0 0.9293 3.3374 0.0793 H 0 0 0 0 0 0 0.2173 4.4751 -1.0514 H 0 0 0 0 0 0 -0.5325 1.7852 0.2878 H 0 0 0 0 0 0 -1.4194 -0.1167 1.3602 H 0 0 0 0 0 0 -3.4097 -1.4950 1.8561 H 0 0 0 0 0 0 -5.6791 -0.6080 1.4567 H 0 0 0 0 0 0 -3.9898 3.0896 0.0218 H 0 0 0 0 0 0 -7.6904 4.5547 -0.8990 H 0 0 0 0 0 0 -11.0658 -0.5401 -0.5354 H 0 0 0 0 0 0 -11.7357 -2.8604 -0.2343 H 0 0 0 0 0 0 -14.9332 -1.6163 2.3915 H 0 0 0 0 0 0 -14.2484 0.7416 2.0950 H 0 0 0 0 0 0 -13.1997 -4.7010 -0.3701 H 0 0 0 0 0 0 -12.1142 -4.8208 1.0363 H 0 0 0 0 0 0 -13.6260 -5.7203 0.9992 H 0 0 0 0 0 0 -10.2663 5.1098 -0.9053 H 0 0 0 0 0 0 -11.7772 4.3937 -0.5727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03937550 > -47.2947 > 5.97763e-05 > 1 $$$$ ZINC03938552 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.1341 8.4989 -8.0934 C 0 0 0 0 0 0 0.0138 8.5067 -6.5760 C 0 0 0 0 0 0 0.9764 7.8039 -5.8192 C 0 0 0 0 0 0 0.9051 7.7595 -4.4112 C 0 0 0 0 0 0 -0.1343 8.4561 -3.7542 C 0 0 0 0 0 0 -1.0977 9.1591 -4.5011 C 0 0 0 0 0 0 -1.0346 9.1992 -5.9122 C 0 0 0 0 0 0 -2.1099 9.9281 -6.6792 C 0 0 0 0 0 0 -2.8155 9.3089 -7.4744 O 0 0 0 0 0 0 -2.2531 11.2543 -6.4591 N 0 0 0 0 0 0 -1.3684 12.1104 -5.6660 C 0 0 0 0 0 0 -1.7050 13.5448 -6.0772 C 0 0 0 0 0 0 -3.1551 13.4648 -6.5361 C 0 0 0 0 0 0 -3.2813 12.0564 -7.1203 C 0 0 0 0 0 0 1.9396 6.9959 -3.6380 C 0 0 0 0 0 0 3.0975 6.9145 -4.0538 O 0 0 0 0 0 0 1.4727 6.4083 -2.5236 N 0 0 0 0 0 0 2.0603 5.5213 -1.5013 C 0 0 2 0 0 0 1.4641 4.6159 -1.6050 H 0 0 0 0 0 0 1.7655 6.0701 -0.0867 C 0 0 0 0 0 0 0.3507 6.6070 0.0672 C 0 0 0 0 0 0 -0.7421 5.7161 0.1307 C 0 0 0 0 0 0 -2.0545 6.2144 0.2387 C 0 0 0 0 0 0 -2.2802 7.6031 0.2886 C 0 0 0 0 0 0 -1.1923 8.4950 0.2361 C 0 0 0 0 0 0 0.1210 7.9990 0.1275 C 0 0 0 0 0 0 3.5353 5.1210 -1.6429 C 0 0 0 0 0 0 4.5091 6.1335 -1.7745 C 0 0 0 0 0 0 5.8528 5.8208 -2.0552 C 0 0 0 0 0 0 6.2725 4.4750 -2.0354 C 0 0 0 0 0 0 5.3277 3.4569 -1.7988 C 0 0 0 0 0 0 3.9619 3.7659 -1.6333 C 0 0 0 0 0 0 3.0975 2.7220 -1.4709 O 0 0 0 0 0 0 6.7572 6.8927 -2.4526 C 0 0 0 0 0 0 7.9892 6.9759 -1.9506 N 0 0 0 0 0 0 -0.6985 7.9515 -8.5375 H 0 0 0 0 0 0 0.1274 9.5146 -8.4901 H 0 0 0 0 0 0 1.0576 8.0219 -8.4218 H 0 0 0 0 0 0 1.7739 7.2767 -6.3247 H 0 0 0 0 0 0 -0.2131 8.4588 -2.6768 H 0 0 0 0 0 0 -1.9031 9.6631 -3.9851 H 0 0 0 0 0 0 -1.5821 11.9643 -4.6068 H 0 0 0 0 0 0 -0.3139 11.8862 -5.8362 H 0 0 0 0 0 0 -1.0733 13.8460 -6.9145 H 0 0 0 0 0 0 -1.5546 14.2647 -5.2716 H 0 0 0 0 0 0 -3.4177 14.2444 -7.2526 H 0 0 0 0 0 0 -3.8195 13.5669 -5.6766 H 0 0 0 0 0 0 -3.0884 12.0647 -8.1945 H 0 0 0 0 0 0 -4.2790 11.6417 -6.9646 H 0 0 0 0 0 0 0.4925 6.6017 -2.3641 H 0 0 0 0 0 0 2.4650 6.8710 0.1560 H 0 0 0 0 0 0 1.9328 5.2925 0.6606 H 0 0 0 0 0 0 -0.5860 4.6471 0.0995 H 0 0 0 0 0 0 -2.8916 5.5320 0.2893 H 0 0 0 0 0 0 -3.2884 7.9835 0.3769 H 0 0 0 0 0 0 -1.3683 9.5605 0.2852 H 0 0 0 0 0 0 0.9454 8.6969 0.0892 H 0 0 0 0 0 0 4.1909 7.1670 -1.7638 H 0 0 0 0 0 0 7.2991 4.2076 -2.2438 H 0 0 0 0 0 0 5.6414 2.4215 -1.7934 H 0 0 0 0 0 0 2.2083 2.8606 -1.7588 H 0 0 0 0 0 0 6.8938 8.5580 -3.6884 H 0 0 0 0 0 0 8.2660 6.3113 -1.2398 H 0 0 0 0 0 0 8.6488 7.6893 -2.2210 H 0 0 0 0 0 0 6.3372 7.7925 -3.3426 N 0 3 0 0 0 0 5.4157 7.6429 -3.7537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 65 2 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03938552 > 18_R_17_27_20_19 > 25.0846 > 6.75273e-05 > 1 > 18_R_17_27_20_19 $$$$ ZINC03938554 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.5450 1.2598 0.8973 C 0 0 0 0 0 0 0.7302 0.6835 0.2985 C 0 0 0 0 0 0 0.8863 -0.7185 0.2576 C 0 0 0 0 0 0 2.0558 -1.3060 -0.2801 C 0 0 0 0 0 0 3.0588 -0.4690 -0.8114 C 0 0 0 0 0 0 2.9091 0.9301 -0.7779 C 0 0 0 0 0 0 1.7571 1.5203 -0.2126 C 0 0 0 0 0 0 1.6213 3.0210 -0.2152 C 0 0 0 0 0 0 0.7546 3.5502 -0.9096 O 0 0 0 0 0 0 2.4690 3.7284 0.5647 N 0 0 0 0 0 0 3.4266 3.1809 1.5287 C 0 0 0 0 0 0 4.1663 4.3853 2.1157 C 0 0 0 0 0 0 3.2020 5.5480 1.9236 C 0 0 0 0 0 0 2.4343 5.1877 0.6508 C 0 0 0 0 0 0 2.2256 -2.7972 -0.3186 C 0 0 0 0 0 0 2.9198 -3.3323 -1.1876 O 0 0 0 0 0 0 1.6451 -3.4343 0.7108 N 0 0 0 0 0 0 1.5340 -4.8403 1.1402 C 0 0 2 0 0 0 0.5013 -5.0753 0.8795 H 0 0 0 0 0 0 1.6294 -4.9167 2.6786 C 0 0 0 0 0 0 0.9429 -3.7453 3.3668 C 0 0 0 0 0 0 -0.4588 -3.7028 3.4936 C 0 0 0 0 0 0 -1.0432 -2.5740 4.0886 C 0 0 0 0 0 0 -0.2079 -1.5400 4.5446 C 0 0 0 0 0 0 1.1333 -1.5808 4.4289 N 0 0 0 0 0 0 1.6946 -2.6674 3.8747 C 0 0 0 0 0 0 2.4137 -5.8998 0.4639 C 0 0 0 0 0 0 3.7667 -5.6184 0.1890 C 0 0 0 0 0 0 4.5360 -6.4805 -0.6138 C 0 0 0 0 0 0 4.0113 -7.7345 -0.9906 C 0 0 0 0 0 0 2.7001 -8.0856 -0.6070 C 0 0 0 0 0 0 1.8927 -7.1671 0.0996 C 0 0 0 0 0 0 0.6112 -7.5072 0.4241 O 0 0 0 0 0 0 5.8160 -6.0016 -1.1222 C 0 0 0 0 0 0 6.8987 -6.7791 -1.1102 N 0 0 0 0 0 0 -1.1175 1.7902 0.1349 H 0 0 0 0 0 0 -1.1850 0.4808 1.3118 H 0 0 0 0 0 0 -0.3131 1.9591 1.7014 H 0 0 0 0 0 0 0.0878 -1.3393 0.6379 H 0 0 0 0 0 0 3.9472 -0.8972 -1.2520 H 0 0 0 0 0 0 3.6810 1.5591 -1.1992 H 0 0 0 0 0 0 2.8792 2.6480 2.3082 H 0 0 0 0 0 0 4.1292 2.4837 1.0727 H 0 0 0 0 0 0 5.0778 4.5709 1.5454 H 0 0 0 0 0 0 4.4514 4.2406 3.1586 H 0 0 0 0 0 0 3.7067 6.5126 1.8544 H 0 0 0 0 0 0 2.5112 5.5951 2.7670 H 0 0 0 0 0 0 2.9241 5.6029 -0.2312 H 0 0 0 0 0 0 1.4142 5.5761 0.6790 H 0 0 0 0 0 0 1.1759 -2.8033 1.3464 H 0 0 0 0 0 0 1.2016 -5.8545 3.0376 H 0 0 0 0 0 0 2.6770 -4.9266 2.9840 H 0 0 0 0 0 0 -1.0774 -4.5104 3.1289 H 0 0 0 0 0 0 -2.1151 -2.4980 4.2034 H 0 0 0 0 0 0 -0.6262 -0.6571 5.0051 H 0 0 0 0 0 0 2.7718 -2.6574 3.7952 H 0 0 0 0 0 0 4.1795 -4.6703 0.5043 H 0 0 0 0 0 0 4.5858 -8.4135 -1.6056 H 0 0 0 0 0 0 2.3057 -9.0482 -0.9014 H 0 0 0 0 0 0 0.3175 -8.3451 0.0954 H 0 0 0 0 0 0 6.7181 -4.3507 -2.0080 H 0 0 0 0 0 0 6.8356 -7.6907 -0.6770 H 0 0 0 0 0 0 7.7920 -6.4835 -1.4739 H 0 0 0 0 0 0 5.8870 -4.7652 -1.6171 N 0 3 0 0 0 0 5.0164 -4.2328 -1.6629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 64 2 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 61 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03938554 > 18_R_17_27_20_19 > -23.1452 > 3.96279e-05 > 1 > 18_R_17_27_20_19 $$$$ ZINC03938928 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 6.1256 7.5253 -3.0259 C 0 0 0 0 0 0 4.6105 7.2576 -2.9424 C 0 0 0 0 0 0 3.8379 8.4788 -3.4806 C 0 0 0 0 0 0 4.3137 6.0251 -3.8324 C 0 0 0 0 0 0 2.9061 5.6382 -3.8608 N 0 0 0 0 0 0 2.3637 4.7924 -2.9874 C 0 0 0 0 0 0 2.9897 4.3682 -2.0203 O 0 0 0 0 0 0 1.0876 4.4977 -3.2513 N 0 0 0 0 0 0 0.2347 3.7503 -2.3229 C 0 0 2 0 0 0 0.7671 2.8308 -2.0690 H 0 0 0 0 0 0 -1.1084 3.4055 -3.0045 C 0 0 0 0 0 0 -2.1757 2.8300 -2.0492 C 0 0 0 0 0 0 -1.5883 1.9449 -0.9575 C 0 0 0 0 0 0 -1.9010 0.5684 -0.9571 C 0 0 0 0 0 0 -1.3887 -0.2813 0.0385 C 0 0 0 0 0 0 -0.5572 0.2400 1.0433 C 0 0 0 0 0 0 -0.2367 1.6103 1.0530 C 0 0 0 0 0 0 -0.7427 2.4812 0.0569 C 0 0 0 0 0 0 -0.3857 3.8739 0.0881 N 0 0 0 0 0 0 -0.0163 4.5535 -1.0287 C 0 0 0 0 0 0 0.0909 5.7830 -1.0720 O 0 0 0 0 0 0 -0.2853 4.5520 1.3926 C 0 0 0 0 0 0 1.1208 4.9998 1.7910 C 0 0 0 0 0 0 1.2722 6.1070 2.6493 C 0 0 0 0 0 0 2.5559 6.5421 3.0270 C 0 0 0 0 0 0 3.7106 5.8905 2.5468 C 0 0 0 0 0 0 3.5572 4.7715 1.7036 C 0 0 0 0 0 0 2.2757 4.3241 1.3322 C 0 0 0 0 0 0 5.0505 6.3410 2.9545 C 0 0 0 0 0 0 5.6642 5.6243 4.0067 C 0 0 0 0 0 0 6.9461 5.9617 4.4730 C 0 0 0 0 0 0 7.6350 7.0319 3.8834 C 0 0 0 0 0 0 7.0346 7.7508 2.8343 C 0 0 0 0 0 0 5.7442 7.4305 2.3458 C 0 0 0 0 0 0 5.2151 8.2563 1.2260 C 0 0 0 0 0 0 3.9650 9.4794 0.0583 N 0 0 0 0 0 0 5.2121 9.5670 -0.4144 N 0 0 0 0 0 0 6.0085 8.7182 0.2485 N 0 0 0 0 0 0 -1.6947 -1.5992 0.0271 F 0 0 0 0 0 0 6.4551 7.6359 -4.0596 H 0 0 0 0 0 0 6.4128 8.4437 -2.5147 H 0 0 0 0 0 0 6.7066 6.7156 -2.5826 H 0 0 0 0 0 0 2.7579 8.3506 -3.3998 H 0 0 0 0 0 0 4.0905 9.3879 -2.9329 H 0 0 0 0 0 0 4.0708 8.6681 -4.5289 H 0 0 0 0 0 0 4.9254 5.1744 -3.5207 H 0 0 0 0 0 0 4.6143 6.2310 -4.8609 H 0 0 0 0 0 0 2.3470 5.9885 -4.6226 H 0 0 0 0 0 0 0.6271 4.9355 -4.0299 H 0 0 0 0 0 0 -1.5256 4.2736 -3.5171 H 0 0 0 0 0 0 -0.9058 2.6633 -3.7777 H 0 0 0 0 0 0 -2.7166 3.6438 -1.5629 H 0 0 0 0 0 0 -2.9285 2.2856 -2.6211 H 0 0 0 0 0 0 -2.5401 0.1483 -1.7198 H 0 0 0 0 0 0 -0.1626 -0.4167 1.8046 H 0 0 0 0 0 0 0.4198 1.9773 1.8293 H 0 0 0 0 0 0 -0.9252 5.4358 1.3552 H 0 0 0 0 0 0 -0.7016 3.9445 2.1958 H 0 0 0 0 0 0 0.4074 6.6424 3.0130 H 0 0 0 0 0 0 2.6623 7.4067 3.6668 H 0 0 0 0 0 0 4.4312 4.2497 1.3425 H 0 0 0 0 0 0 2.1974 3.4660 0.6810 H 0 0 0 0 0 0 5.1349 4.8021 4.4661 H 0 0 0 0 0 0 7.3957 5.4041 5.2817 H 0 0 0 0 0 0 8.6192 7.3078 4.2330 H 0 0 0 0 0 0 7.5693 8.5784 2.3903 H 0 0 0 0 0 0 4.6464 6.1891 -1.1519 H 0 0 0 0 0 0 4.4942 7.8093 -0.9392 H 0 0 0 0 0 0 3.9311 8.6058 1.0720 N 0 5 0 0 0 0 4.2163 7.0123 -1.5372 N 0 3 0 0 0 0 3.2199 6.9227 -1.4186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 70 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 35 38 2 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 67 70 1 0 0 0 68 70 1 0 0 0 70 71 1 0 0 0 M CHG 2 69 -1 70 1 M END > ZINC03938928 > 9_R_8_20_11_10 > -111.267 > 0.0001313 > 1 > 9_R_8_20_11_10 $$$$ ZINC03939269 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -7.9850 11.0273 -1.7145 C 0 0 0 0 0 0 -8.1897 9.8868 -2.5137 C 0 0 0 0 0 0 -7.2596 8.8292 -2.4834 C 0 0 0 0 0 0 -6.1237 8.8975 -1.6466 C 0 0 0 0 0 0 -5.9160 10.0559 -0.8596 C 0 0 0 0 0 0 -6.8464 11.1137 -0.8912 C 0 0 0 0 0 0 -5.1382 7.7650 -1.6358 C 0 0 0 0 0 0 -4.9403 7.0919 -2.6467 O 0 0 0 0 0 0 -4.5902 7.5112 -0.4351 N 0 0 0 0 0 0 -3.6318 6.5208 -0.0937 C 0 0 0 0 0 0 -3.5846 6.0835 1.2488 C 0 0 0 0 0 0 -2.6581 5.0979 1.6453 C 0 0 0 0 0 0 -1.7723 4.5513 0.6969 C 0 0 0 0 0 0 -1.7824 5.0072 -0.6342 C 0 0 0 0 0 0 -2.7085 5.9914 -1.0289 C 0 0 0 0 0 0 -0.6254 3.2591 1.1800 S 0 0 0 0 0 0 -0.3994 3.3075 2.6317 O 0 0 0 0 0 0 0.5056 3.2615 0.2400 O 0 0 0 0 0 0 -1.5071 1.8116 0.8668 N 0 0 1 0 0 0 -0.8994 0.7666 0.0240 C 0 0 0 0 0 0 -1.0129 1.1365 -1.4719 C 0 0 0 0 0 0 1.3727 1.3824 -2.1348 C 0 0 0 0 0 0 2.4934 0.8204 -3.0277 C 0 0 0 0 0 0 2.0458 0.8035 -4.3758 O 0 0 0 0 0 0 0.9145 -0.0314 -4.5737 C 0 0 0 0 0 0 -0.2568 0.5123 -3.7345 C 0 0 0 0 0 0 -2.5721 1.4146 1.8159 C 0 0 1 0 0 0 -2.8739 2.2985 2.3793 H 0 0 0 0 0 0 -3.8408 0.9215 1.0750 C 0 0 0 0 0 0 -4.3761 2.1267 -0.1805 S 0 0 0 0 0 0 -2.0787 0.3984 2.8564 C 0 0 0 0 0 0 -2.5184 -0.7435 2.8906 O 0 0 0 0 0 0 -1.1068 0.7911 3.6687 N 0 0 0 0 0 0 -8.6967 11.8404 -1.7414 H 0 0 0 0 0 0 -9.0579 9.8249 -3.1544 H 0 0 0 0 0 0 -7.4189 7.9596 -3.1061 H 0 0 0 0 0 0 -5.0375 10.1539 -0.2385 H 0 0 0 0 0 0 -6.6842 11.9974 -0.2904 H 0 0 0 0 0 0 -4.9715 8.0607 0.3184 H 0 0 0 0 0 0 -4.2679 6.4882 1.9821 H 0 0 0 0 0 0 -2.6292 4.7563 2.6696 H 0 0 0 0 0 0 -1.0827 4.6051 -1.3500 H 0 0 0 0 0 0 -2.6960 6.3305 -2.0550 H 0 0 0 0 0 0 -1.3647 -0.2042 0.2004 H 0 0 0 0 0 0 0.1373 0.6553 0.3429 H 0 0 0 0 0 0 -1.9660 0.7500 -1.8381 H 0 0 0 0 0 0 -1.0711 2.2164 -1.6125 H 0 0 0 0 0 0 1.2012 2.4307 -2.3883 H 0 0 0 0 0 0 1.7091 1.3671 -1.0979 H 0 0 0 0 0 0 2.7864 -0.1825 -2.7123 H 0 0 0 0 0 0 3.3827 1.4481 -2.9566 H 0 0 0 0 0 0 1.1510 -1.0628 -4.3062 H 0 0 0 0 0 0 0.6535 -0.0293 -5.6328 H 0 0 0 0 0 0 -1.1252 -0.1372 -3.8596 H 0 0 0 0 0 0 -0.5447 1.4973 -4.1087 H 0 0 0 0 0 0 -3.6826 -0.0448 0.5957 H 0 0 0 0 0 0 -4.6528 0.7803 1.7903 H 0 0 0 0 0 0 -5.5755 1.5796 -0.4094 H 0 0 0 0 0 0 -0.7257 1.7314 3.5738 H 0 0 0 0 0 0 -0.7635 0.1556 4.3716 H 0 0 0 0 0 0 0.1089 0.6108 -2.2965 N 0 3 0 0 0 0 0.2875 -0.3319 -1.9777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03939269 > 27_R_19_29_31_28 > -15.7029 > 5.73916e-05 > 1 > 19_S_16_27_20 > 27_R_19_29_31_28 $$$$ ZINC03941269 3D Structure written by MMmdl. 66 73 0 0 1 0 999 V2000 -2.7364 -1.0593 0.0356 C 0 0 0 0 0 0 -3.6645 -2.0623 0.3619 C 0 0 0 0 0 0 -3.2327 -3.3915 0.5031 C 0 0 0 0 0 0 -1.8663 -3.7723 0.3239 C 0 0 0 0 0 0 -0.9435 -2.7390 0.0198 C 0 0 0 0 0 0 -1.3775 -1.3977 -0.1160 C 0 0 0 0 0 0 -0.4513 -0.3451 -0.4595 N 0 0 0 0 0 0 0.6439 -0.0587 0.2726 C 0 0 0 0 0 0 1.4986 0.8700 -0.1586 N 0 0 0 0 0 0 -1.7808 -5.2008 0.5104 C 0 0 0 0 0 0 -3.0433 -5.6300 0.8203 C 0 0 0 0 0 0 -3.9066 -4.5516 0.8136 N 0 0 0 0 0 0 -4.8889 -4.6285 1.0483 H 0 0 0 0 0 0 -3.4690 -7.0290 1.1387 C 0 0 1 0 0 0 -4.2434 -7.3414 0.4368 H 0 0 0 0 0 0 -2.2567 -8.0147 1.1403 C 0 0 1 0 0 0 -2.7170 -9.4455 0.7582 C 0 0 0 0 0 0 -1.5760 -10.4777 0.8225 C 0 0 0 0 0 0 0.0966 -8.6357 0.6266 C 0 0 1 0 0 0 0.9893 -8.3708 0.0568 H 0 0 0 0 0 0 -1.0189 -7.6104 0.2833 C 0 0 2 0 0 0 -0.5930 -6.1200 0.4416 C 0 0 0 0 0 0 -1.2856 -7.7951 -1.1020 O 0 0 0 0 0 0 0.4765 -8.6523 2.1381 C 0 0 0 0 0 0 -0.6387 -8.3526 3.1398 C 0 0 0 0 0 0 -1.8750 -7.9719 2.5902 C 0 0 0 0 0 0 -2.9516 -7.4403 3.2763 C 0 0 0 0 0 0 -2.8299 -7.3607 4.6753 C 0 0 0 0 0 0 -1.6350 -7.7819 5.3062 C 0 0 0 0 0 0 -0.5367 -8.2540 4.5445 C 0 0 0 0 0 0 -3.8576 -6.8554 5.4077 O 0 0 0 0 0 0 -3.9769 -7.0152 2.4815 O 0 0 0 0 0 0 0.7225 -10.9799 -0.0157 C 0 0 0 0 0 0 0.3546 -12.0748 -1.0014 C 0 0 0 0 0 0 -0.1544 -13.4212 -0.5322 C 0 0 0 0 0 0 1.2291 -13.3029 -1.1189 C 0 0 0 0 0 0 -3.0827 -0.0401 -0.0790 H 0 0 0 0 0 0 -4.7079 -1.8105 0.4960 H 0 0 0 0 0 0 0.0919 -3.0022 -0.1381 H 0 0 0 0 0 0 -0.7743 0.3840 -1.0828 H 0 0 0 0 0 0 1.6860 -0.4529 2.0214 H 0 0 0 0 0 0 1.3813 1.3237 -1.0568 H 0 0 0 0 0 0 2.3118 1.1505 0.3737 H 0 0 0 0 0 0 -3.5347 -9.7650 1.4075 H 0 0 0 0 0 0 -3.1348 -9.4378 -0.2498 H 0 0 0 0 0 0 -1.3452 -10.7319 1.8584 H 0 0 0 0 0 0 -1.9196 -11.4027 0.3579 H 0 0 0 0 0 0 0.0888 -5.8204 -0.3561 H 0 0 0 0 0 0 -0.0272 -5.9998 1.3662 H 0 0 0 0 0 0 -1.8209 -7.0691 -1.4086 H 0 0 0 0 0 0 0.9657 -9.5840 2.4221 H 0 0 0 0 0 0 1.2300 -7.8809 2.3040 H 0 0 0 0 0 0 -1.5500 -7.7069 6.3816 H 0 0 0 0 0 0 0.3839 -8.5108 5.0504 H 0 0 0 0 0 0 -4.6187 -6.6657 4.8784 H 0 0 0 0 0 0 1.6285 -10.5018 -0.3919 H 0 0 0 0 0 0 0.9779 -11.4207 0.9496 H 0 0 0 0 0 0 -0.0357 -11.7092 -1.9506 H 0 0 0 0 0 0 -0.2215 -13.6129 0.5375 H 0 0 0 0 0 0 -0.9083 -13.9212 -1.1389 H 0 0 0 0 0 0 1.3867 -13.7216 -2.1121 H 0 0 0 0 0 0 2.0705 -13.4089 -0.4357 H 0 0 0 0 0 0 0.8932 -0.6700 1.4334 N 0 3 0 0 0 0 0.2004 -1.3109 1.8015 H 0 0 0 0 0 0 -0.3587 -9.9708 0.1307 N 0 3 1 0 0 0 -0.6619 -9.7270 -0.8085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 63 2 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 65 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 19 65 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 65 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 41 63 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 M CHG 2 63 1 65 1 M END > ZINC03941269 > 14_R_32_11_16_15 > 16_S_21_14_26_17 > 19_R_65_21_24_20 > 21_S_23_19_16_22 > 65_R_19_33_18_66 > 100.074 > 9.60639e-05 > 1 > 14_R_32_11_16_15 > 16_S_21_14_26_17 > 19_R_65_21_24_20 > 21_S_23_19_16_22 > 65_R_19_33_18_66 $$$$ ZINC03941621 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 9.8316 2.5456 -1.3456 C 0 0 0 0 0 0 8.7329 1.7272 -0.1554 S 0 0 0 0 0 0 8.2998 2.7077 0.8481 O 0 0 0 0 0 0 9.3232 0.4388 0.2347 O 0 0 0 0 0 0 7.4195 1.4026 -1.1646 O 0 0 0 0 0 0 6.3261 0.8184 -0.5823 C 0 0 0 0 0 0 6.2953 -0.5666 -0.3245 C 0 0 0 0 0 0 5.1487 -1.1085 0.2713 C 0 0 0 0 0 0 4.0718 -0.3667 0.5958 N 0 0 0 0 0 0 4.0722 0.9598 0.3259 C 0 0 0 0 0 0 5.1837 1.5821 -0.2731 C 0 0 0 0 0 0 2.8493 1.6818 0.7421 C 0 0 0 0 0 0 2.8740 3.0558 1.0745 C 0 0 0 0 0 0 1.7090 3.7162 1.5134 C 0 0 0 0 0 0 0.4953 3.0118 1.6294 C 0 0 0 0 0 0 0.4399 1.6434 1.2848 C 0 0 0 0 0 0 1.6136 1.0001 0.8435 C 0 0 0 0 0 0 -0.8189 0.8412 1.4340 C 0 0 0 0 0 0 -0.7847 -0.3642 1.6614 O 0 0 0 0 0 0 -1.9605 1.4856 1.2338 N 0 0 0 0 0 0 5.0476 -2.5746 0.6504 C 0 0 0 0 0 0 4.6741 -2.5597 3.1111 C 0 0 0 0 0 0 3.5785 -2.4686 4.1864 C 0 0 0 0 0 0 2.6457 -3.5821 4.0538 N 0 0 0 0 0 0 2.0361 -3.7229 2.7332 C 0 0 0 0 0 0 3.1113 -3.8099 1.6362 C 0 0 0 0 0 0 2.4463 -4.4718 5.0556 C 0 0 0 0 0 0 2.0951 -3.9927 6.3365 C 0 0 0 0 0 0 1.8743 -4.8859 7.4017 C 0 0 0 0 0 0 2.0089 -6.2709 7.1968 C 0 0 0 0 0 0 2.3696 -6.7614 5.9281 C 0 0 0 0 0 0 2.5937 -5.8715 4.8575 C 0 0 0 0 0 0 2.9843 -6.3835 3.6491 O 0 0 0 0 0 0 9.3363 3.4368 -1.7228 H 0 0 0 0 0 0 10.7470 2.8196 -0.8261 H 0 0 0 0 0 0 10.0523 1.8541 -2.1545 H 0 0 0 0 0 0 7.1553 -1.1796 -0.5614 H 0 0 0 0 0 0 5.1751 2.6416 -0.4838 H 0 0 0 0 0 0 3.7980 3.6128 1.0211 H 0 0 0 0 0 0 1.7519 4.7632 1.7797 H 0 0 0 0 0 0 -0.3798 3.5263 1.9996 H 0 0 0 0 0 0 1.5566 -0.0479 0.5884 H 0 0 0 0 0 0 -1.9531 2.4613 0.9880 H 0 0 0 0 0 0 -2.8203 0.9652 1.3033 H 0 0 0 0 0 0 4.7071 -3.1194 -0.2314 H 0 0 0 0 0 0 6.0219 -2.9806 0.9279 H 0 0 0 0 0 0 5.3127 -3.4222 3.3109 H 0 0 0 0 0 0 5.3082 -1.6727 3.1610 H 0 0 0 0 0 0 3.0275 -1.5304 4.0963 H 0 0 0 0 0 0 4.0378 -2.4640 5.1770 H 0 0 0 0 0 0 1.3872 -2.8620 2.5585 H 0 0 0 0 0 0 1.3826 -4.5965 2.6961 H 0 0 0 0 0 0 2.6277 -3.7901 0.6584 H 0 0 0 0 0 0 3.6479 -4.7568 1.7075 H 0 0 0 0 0 0 1.9720 -2.9335 6.5079 H 0 0 0 0 0 0 1.5959 -4.5079 8.3754 H 0 0 0 0 0 0 1.8378 -6.9570 8.0146 H 0 0 0 0 0 0 2.4780 -7.8276 5.7937 H 0 0 0 0 0 0 3.0038 -7.3289 3.6622 H 0 0 0 0 0 0 4.0741 -2.6888 1.7593 N 0 3 0 0 0 0 3.5449 -1.8289 1.6189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 60 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 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 60 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03941621 > -71.3411 > 6.60643e-05 > 1 $$$$ ZINC03942063 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 0.2966 5.1574 -5.7917 C 0 0 0 0 0 0 0.3103 3.7575 -5.1731 C 0 0 0 0 0 0 -1.0264 3.3045 -5.0158 O 0 0 0 0 0 0 -1.2584 2.1067 -4.4840 C 0 0 0 0 0 0 -0.4127 1.2971 -4.0993 O 0 0 0 0 0 0 -2.7437 1.7867 -4.3682 C 0 0 0 0 0 0 -4.1312 -0.0919 -3.3594 C 0 0 2 0 0 0 -5.2130 0.0828 -4.4572 C 0 0 0 0 0 0 -4.0594 -1.6000 -3.0348 C 0 0 0 0 0 0 -5.1386 -2.2080 -2.3411 C 0 0 0 0 0 0 -5.1267 -3.5809 -2.0312 C 0 0 0 0 0 0 -4.0345 -4.3675 -2.4295 C 0 0 0 0 0 0 -2.9414 -3.8017 -3.1421 C 0 0 0 0 0 0 -2.9660 -2.4197 -3.4416 C 0 0 0 0 0 0 -1.9835 -4.7500 -3.4374 N 0 0 0 0 0 0 -2.5140 -5.8577 -2.9030 C 0 0 0 0 0 0 -3.7119 -5.7117 -2.2939 N 0 0 0 0 0 0 -4.5011 -6.7416 -1.6385 C 0 0 0 0 0 0 -1.8282 -7.1897 -2.9736 C 0 0 0 0 0 0 -0.5787 -7.1031 -3.7095 N 0 0 0 0 0 0 0.3012 -8.0766 -3.9999 C 0 0 0 0 0 0 0.1011 -9.4080 -3.5706 C 0 0 0 0 0 0 1.0401 -10.4116 -3.8884 C 0 0 0 0 0 0 2.1918 -10.0974 -4.6441 C 0 0 0 0 0 0 2.3922 -8.7666 -5.0751 C 0 0 0 0 0 0 1.4527 -7.7646 -4.7522 C 0 0 0 0 0 0 3.1654 -11.1395 -4.9765 C 0 0 0 0 0 0 3.5742 -12.0035 -4.0471 N 0 0 0 0 0 0 -4.4610 0.7607 -2.0927 C 0 0 0 0 0 0 -5.3179 1.6334 -2.2032 O 0 0 0 0 0 0 -3.7568 0.6292 -0.9415 N 0 0 0 0 0 0 -2.6546 -0.3055 -0.6339 C 0 0 0 0 0 0 -2.2196 0.0960 0.7472 C 0 0 0 0 0 0 -2.9633 1.0904 1.2160 C 0 0 0 0 0 0 -4.0035 1.5076 0.2165 C 0 0 0 0 0 0 -0.1844 5.1542 -6.7703 H 0 0 0 0 0 0 -0.2366 5.8659 -5.1571 H 0 0 0 0 0 0 1.3120 5.5324 -5.9240 H 0 0 0 0 0 0 0.8129 3.7813 -4.2047 H 0 0 0 0 0 0 0.8649 3.0699 -5.8136 H 0 0 0 0 0 0 -3.2262 1.8905 -5.3408 H 0 0 0 0 0 0 -3.1999 2.5021 -3.6827 H 0 0 0 0 0 0 -4.9734 -0.4865 -5.3559 H 0 0 0 0 0 0 -6.1857 -0.2706 -4.1101 H 0 0 0 0 0 0 -5.3605 1.1226 -4.7524 H 0 0 0 0 0 0 -6.0015 -1.6272 -2.0330 H 0 0 0 0 0 0 -5.9541 -4.0293 -1.4986 H 0 0 0 0 0 0 -2.1079 -2.0693 -3.9903 H 0 0 0 0 0 0 -4.7959 -7.5018 -2.3629 H 0 0 0 0 0 0 -3.9195 -7.2083 -0.8427 H 0 0 0 0 0 0 -5.4030 -6.3140 -1.2000 H 0 0 0 0 0 0 -1.6373 -7.5429 -1.9592 H 0 0 0 0 0 0 -2.4945 -7.9048 -3.4583 H 0 0 0 0 0 0 -0.4258 -6.1465 -4.0194 H 0 0 0 0 0 0 -0.7738 -9.6771 -2.9965 H 0 0 0 0 0 0 0.8563 -11.4252 -3.5592 H 0 0 0 0 0 0 3.2728 -8.4977 -5.6424 H 0 0 0 0 0 0 1.6259 -6.7510 -5.0863 H 0 0 0 0 0 0 4.3409 -11.9257 -6.4863 H 0 0 0 0 0 0 3.2543 -11.8797 -3.0951 H 0 0 0 0 0 0 4.2237 -12.7540 -4.2317 H 0 0 0 0 0 0 -2.9944 -1.3414 -0.5999 H 0 0 0 0 0 0 -1.8141 -0.2158 -1.3210 H 0 0 0 0 0 0 -1.4108 -0.3886 1.2779 H 0 0 0 0 0 0 -2.8641 1.5553 2.1881 H 0 0 0 0 0 0 -3.8839 2.5615 -0.0412 H 0 0 0 0 0 0 -5.0059 1.3574 0.6221 H 0 0 0 0 0 0 -2.8293 0.3917 -3.8689 N 0 3 0 0 0 0 -2.1512 0.3260 -3.1218 H 0 0 0 0 0 0 -2.5199 -0.2159 -4.6088 H 0 0 0 0 0 0 3.6547 -11.2376 -6.2126 N 0 3 0 0 0 0 3.2830 -10.6296 -6.9309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 6 68 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 7 68 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 71 2 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 59 71 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 71 72 1 0 0 0 M CHG 2 68 1 71 1 M END > ZINC03942063 > 7_S_68_29_9_8 > 18.1855 > 5.09758e-05 > 1 > 7_S_68_29_9_8 $$$$ ZINC03942063 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -0.7271 6.6295 -4.1779 C 0 0 0 0 0 0 -0.4465 5.1882 -3.7461 C 0 0 0 0 0 0 -1.5658 4.3766 -4.0754 O 0 0 0 0 0 0 -1.5537 3.0815 -3.7826 C 0 0 0 0 0 0 -0.6439 2.4500 -3.2396 O 0 0 0 0 0 0 -2.8395 2.3654 -4.1809 C 0 0 0 0 0 0 -3.7649 0.0193 -3.7582 C 0 0 2 0 0 0 -4.5635 0.0449 -5.0890 C 0 0 0 0 0 0 -3.3768 -1.4670 -3.4903 C 0 0 0 0 0 0 -4.4081 -2.3723 -3.1046 C 0 0 0 0 0 0 -4.1682 -3.7382 -2.8485 C 0 0 0 0 0 0 -2.8657 -4.1895 -3.0049 C 0 0 0 0 0 0 -1.8257 -3.3282 -3.4087 C 0 0 0 0 0 0 -2.0471 -1.9669 -3.6635 C 0 0 0 0 0 0 -0.9521 -5.4009 -3.1049 C 0 0 0 0 0 0 -2.2870 -5.4465 -2.8365 N 0 0 0 0 0 0 -3.1461 -6.5572 -2.3977 C 0 0 0 0 0 0 0.0054 -6.5547 -3.0485 C 0 0 0 0 0 0 -0.3421 -7.6072 -3.9921 N 0 0 0 0 0 0 0.2543 -8.8087 -4.1442 C 0 0 0 0 0 0 1.4362 -9.1554 -3.4484 C 0 0 0 0 0 0 2.0257 -10.4266 -3.6227 C 0 0 0 0 0 0 1.4458 -11.3714 -4.4991 C 0 0 0 0 0 0 0.2683 -11.0248 -5.1985 C 0 0 0 0 0 0 -0.3213 -9.7548 -5.0200 C 0 0 0 0 0 0 2.0561 -12.6940 -4.6798 C 0 0 0 0 0 0 2.4769 -13.3958 -3.6273 N 0 0 0 0 0 0 -4.6243 0.5544 -2.5695 C 0 0 0 0 0 0 -5.7621 0.9314 -2.8185 O 0 0 0 0 0 0 -4.1225 0.6304 -1.3133 N 0 0 0 0 0 0 -2.7980 0.1993 -0.8178 C 0 0 0 0 0 0 -2.8419 0.5306 0.6472 C 0 0 0 0 0 0 -4.0064 1.0702 0.9851 C 0 0 0 0 0 0 -4.9187 1.1812 -0.2015 C 0 0 0 0 0 0 -0.8969 6.6977 -5.2528 H 0 0 0 0 0 0 -1.6053 7.0325 -3.6725 H 0 0 0 0 0 0 0.1166 7.2773 -3.9366 H 0 0 0 0 0 0 -0.2597 5.1501 -2.6716 H 0 0 0 0 0 0 0.4475 4.8146 -4.2479 H 0 0 0 0 0 0 -3.0588 2.5379 -5.2357 H 0 0 0 0 0 0 -3.6578 2.7813 -3.5912 H 0 0 0 0 0 0 -3.9689 -0.3101 -5.9315 H 0 0 0 0 0 0 -5.4512 -0.5889 -5.0401 H 0 0 0 0 0 0 -4.9284 1.0420 -5.3430 H 0 0 0 0 0 0 -5.4359 -2.0312 -2.9971 H 0 0 0 0 0 0 -4.9695 -4.4046 -2.5479 H 0 0 0 0 0 0 -1.2132 -1.3593 -3.9811 H 0 0 0 0 0 0 -3.8896 -6.7743 -3.1665 H 0 0 0 0 0 0 -2.5463 -7.4509 -2.2211 H 0 0 0 0 0 0 -3.6476 -6.2907 -1.4655 H 0 0 0 0 0 0 1.0174 -6.2013 -3.2518 H 0 0 0 0 0 0 0.0046 -6.9601 -2.0347 H 0 0 0 0 0 0 -1.2523 -7.4966 -4.4218 H 0 0 0 0 0 0 1.9109 -8.4594 -2.7723 H 0 0 0 0 0 0 2.9353 -10.6639 -3.0870 H 0 0 0 0 0 0 -0.2029 -11.7353 -5.8649 H 0 0 0 0 0 0 -1.2259 -9.5234 -5.5654 H 0 0 0 0 0 0 2.5877 -14.1310 -6.0683 H 0 0 0 0 0 0 2.2993 -13.0447 -2.6956 H 0 0 0 0 0 0 2.9239 -14.2987 -3.7071 H 0 0 0 0 0 0 -2.6416 -0.8741 -0.9269 H 0 0 0 0 0 0 -1.9716 0.7482 -1.2677 H 0 0 0 0 0 0 -2.0189 0.3467 1.3262 H 0 0 0 0 0 0 -4.2919 1.3978 1.9772 H 0 0 0 0 0 0 -5.1910 2.2241 -0.3761 H 0 0 0 0 0 0 -5.8319 0.6063 -0.0340 H 0 0 0 0 0 0 -2.5920 0.9246 -3.9008 N 0 3 0 0 0 0 -2.0708 0.9532 -3.0322 H 0 0 0 0 0 0 -1.9718 0.6133 -4.6297 H 0 0 0 0 0 0 2.1986 -13.2137 -5.8993 N 0 3 0 0 0 0 1.9489 -12.6577 -6.7064 H 0 0 0 0 0 0 -0.6683 -4.1187 -3.4755 N 0 3 0 0 0 0 0.2659 -3.8392 -3.7487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 67 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 7 67 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 72 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 72 2 0 0 0 16 17 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 70 2 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 58 70 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 70 71 1 0 0 0 72 73 1 0 0 0 M CHG 3 67 1 70 1 72 1 M END > ZINC03942063 > 7_S_67_28_9_8 > 140.645 > 0.000108797 > 1 > 7_S_67_28_9_8 $$$$ ZINC03944034 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.2382 3.0621 -0.0154 C 0 0 0 0 0 0 4.8673 3.1604 0.6417 C 0 0 0 0 0 0 4.0290 2.1075 0.6687 C 0 0 0 0 0 0 2.7377 2.2429 1.2952 C 0 0 0 0 0 0 2.3871 3.4023 1.8831 C 0 0 0 0 0 0 3.2946 4.5519 1.8978 C 0 0 0 0 0 0 2.9577 5.6017 2.4515 O 0 0 0 0 0 0 4.4923 4.3972 1.2446 N 0 0 0 0 0 0 5.3459 5.5918 1.0751 C 0 0 0 0 0 0 4.9131 6.3399 -0.1714 C 0 0 0 0 0 0 4.3094 7.5385 -0.1659 C 0 0 0 0 0 0 3.7621 8.2074 -1.4093 C 0 0 0 0 0 0 2.4343 7.5895 -1.8184 C 0 0 0 0 0 0 1.3954 7.4693 -0.8706 C 0 0 0 0 0 0 0.2054 6.7979 -1.2047 C 0 0 0 0 0 0 0.0417 6.2361 -2.4875 C 0 0 0 0 0 0 1.0578 6.3969 -3.4553 C 0 0 0 0 0 0 2.2516 7.0704 -3.1189 C 0 0 0 0 0 0 -1.1637 5.4700 -2.7818 C 0 0 0 0 0 0 -1.5566 4.5104 -1.9500 N 0 0 0 0 0 0 1.1327 3.5671 2.4799 N 0 0 0 0 0 0 -0.1060 4.2067 1.4939 S 0 0 0 0 0 0 -0.1946 5.6437 1.7729 O 0 0 0 0 0 0 0.1064 3.7480 0.1107 O 0 0 0 0 0 0 -1.6286 3.3999 2.1215 C 0 0 0 0 0 0 -2.7347 3.5167 1.0842 C 0 0 0 0 0 0 -3.4311 4.7346 0.9273 C 0 0 0 0 0 0 -4.4518 4.8475 -0.0365 C 0 0 0 0 0 0 -4.7831 3.7444 -0.8467 C 0 0 0 0 0 0 -4.0914 2.5274 -0.6930 C 0 0 0 0 0 0 -3.0698 2.4125 0.2699 C 0 0 0 0 0 0 6.3714 2.0918 -0.4956 H 0 0 0 0 0 0 6.3727 3.8197 -0.7873 H 0 0 0 0 0 0 7.0315 3.1642 0.7262 H 0 0 0 0 0 0 4.3122 1.1643 0.2213 H 0 0 0 0 0 0 2.0528 1.4073 1.2836 H 0 0 0 0 0 0 5.2762 6.2506 1.9433 H 0 0 0 0 0 0 6.4064 5.3557 1.0117 H 0 0 0 0 0 0 5.0793 5.8329 -1.1113 H 0 0 0 0 0 0 4.1428 8.0512 0.7719 H 0 0 0 0 0 0 3.6365 9.2751 -1.2248 H 0 0 0 0 0 0 4.4883 8.1088 -2.2174 H 0 0 0 0 0 0 1.5200 7.8576 0.1320 H 0 0 0 0 0 0 -0.5731 6.7014 -0.4606 H 0 0 0 0 0 0 0.9502 5.9680 -4.4420 H 0 0 0 0 0 0 3.0423 7.1552 -3.8519 H 0 0 0 0 0 0 -2.6795 5.1687 -4.1422 H 0 0 0 0 0 0 -0.9029 4.2289 -1.2097 H 0 0 0 0 0 0 -2.4881 4.1217 -1.9025 H 0 0 0 0 0 0 1.3051 4.3309 3.1412 H 0 0 0 0 0 0 -1.3969 2.3554 2.3256 H 0 0 0 0 0 0 -1.9101 3.8715 3.0626 H 0 0 0 0 0 0 -3.1925 5.5880 1.5484 H 0 0 0 0 0 0 -4.9953 5.7768 -0.1388 H 0 0 0 0 0 0 -5.5862 3.8239 -1.5667 H 0 0 0 0 0 0 -4.3596 1.6724 -1.2986 H 0 0 0 0 0 0 -2.5552 1.4676 0.3809 H 0 0 0 0 0 0 -1.8802 5.7220 -3.8766 N 0 3 0 0 0 0 -1.6079 6.5026 -4.4585 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 58 2 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 47 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03944034 > -24.8427 > 0.00010331 > 1 $$$$ ZINC03944065 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.3020 2.9146 1.0614 C 0 0 0 0 0 0 1.0829 1.6252 1.4568 S 0 0 0 0 0 0 0.1132 2.1421 2.4293 O 0 0 0 0 0 0 1.7781 0.3506 1.6637 O 0 0 0 0 0 0 0.2289 1.4136 -0.0233 N 0 0 0 0 0 0 -0.9002 2.0141 -0.4427 C 0 0 0 0 0 0 -1.2299 3.3322 -0.0595 C 0 0 0 0 0 0 -2.4205 3.9290 -0.5134 C 0 0 0 0 0 0 -3.2929 3.2143 -1.3544 C 0 0 0 0 0 0 -2.9738 1.8967 -1.7492 C 0 0 0 0 0 0 -1.7733 1.3063 -1.2967 C 0 0 0 0 0 0 -3.9180 1.1140 -2.6417 C 0 0 2 0 0 0 -3.6959 0.0501 -2.5319 H 0 0 0 0 0 0 -3.7971 1.5296 -4.1162 C 0 0 0 0 0 0 -5.0976 1.4329 -6.2397 C 0 0 0 0 0 0 -6.2881 0.7435 -6.9195 C 0 0 0 0 0 0 -6.5040 1.2323 -8.2697 N 0 0 0 0 0 0 -7.4358 0.7947 -9.1414 C 0 0 0 0 0 0 -8.3386 -0.2405 -8.8126 C 0 0 0 0 0 0 -9.2986 -0.6718 -9.7481 C 0 0 0 0 0 0 -9.3841 -0.0857 -11.0302 C 0 0 0 0 0 0 -10.2184 -0.2809 -12.1882 C 0 0 0 0 0 0 -11.2937 -1.1381 -12.5185 C 0 0 0 0 0 0 -11.9141 -1.0736 -13.7818 C 0 0 0 0 0 0 -11.4656 -0.1447 -14.7403 C 0 0 0 0 0 0 -10.3979 0.7181 -14.4346 C 0 0 0 0 0 0 -9.7791 0.6520 -13.1710 C 0 0 0 0 0 0 -8.7229 1.3917 -12.6492 N 0 0 0 0 0 0 -8.2295 2.1219 -13.1418 H 0 0 0 0 0 0 -8.4693 0.9575 -11.3508 C 0 0 0 0 0 0 -7.5079 1.3912 -10.4166 C 0 0 0 0 0 0 -12.0568 -0.0718 -15.9664 O 0 0 0 0 0 0 -5.2762 1.3029 -2.2960 O 0 0 0 0 0 0 1.7907 3.8317 0.7827 H 0 0 0 0 0 0 2.9040 3.0908 1.9517 H 0 0 0 0 0 0 2.9434 2.5692 0.2542 H 0 0 0 0 0 0 0.3672 0.4715 -0.3523 H 0 0 0 0 0 0 -0.5855 3.8953 0.5998 H 0 0 0 0 0 0 -2.6666 4.9345 -0.2014 H 0 0 0 0 0 0 -4.2098 3.6852 -1.6816 H 0 0 0 0 0 0 -1.5267 0.2954 -1.5883 H 0 0 0 0 0 0 -3.8860 2.6151 -4.1958 H 0 0 0 0 0 0 -2.8230 1.2556 -4.5250 H 0 0 0 0 0 0 -5.2736 2.5092 -6.1860 H 0 0 0 0 0 0 -4.1908 1.2807 -6.8284 H 0 0 0 0 0 0 -6.1239 -0.3349 -6.9670 H 0 0 0 0 0 0 -7.2020 0.9054 -6.3441 H 0 0 0 0 0 0 -5.9438 2.0058 -8.6045 H 0 0 0 0 0 0 -8.3180 -0.7212 -7.8473 H 0 0 0 0 0 0 -9.9844 -1.4637 -9.4862 H 0 0 0 0 0 0 -11.6442 -1.8532 -11.7897 H 0 0 0 0 0 0 -12.7330 -1.7421 -14.0030 H 0 0 0 0 0 0 -10.0583 1.4286 -15.1738 H 0 0 0 0 0 0 -6.8305 2.1845 -10.6946 H 0 0 0 0 0 0 -12.7660 -0.6837 -16.0898 H 0 0 0 0 0 0 -5.3514 1.2272 -1.3483 H 0 0 0 0 0 0 -4.8913 0.8992 -4.8806 N 0 3 0 0 0 0 -5.7088 1.0783 -4.3032 H 0 0 0 0 0 0 -4.7533 -0.0994 -4.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 33 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 31 2 0 0 0 18 19 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 30 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03944065 > 12_R_33_14_10_13 > -44.9561 > 0.000122994 > 1 > 12_R_33_14_10_13 $$$$ ZINC03944075 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 7.5007 7.7442 -13.2856 C 0 0 0 0 0 0 8.3538 7.0275 -12.2517 C 0 0 0 0 0 0 8.1971 7.2208 -11.0461 O 0 0 0 0 0 0 9.2419 6.1749 -12.8153 O 0 0 0 0 0 0 10.1218 5.5344 -11.9319 C 0 0 0 0 0 0 9.5021 4.5992 -11.0890 O 0 0 0 0 0 0 9.2252 3.4067 -11.6359 C 0 0 0 0 0 0 9.5468 2.9851 -12.7484 O 0 0 0 0 0 0 8.4493 2.6302 -10.7212 N 0 0 0 0 0 0 7.9716 1.3805 -10.9023 C 0 0 0 0 0 0 7.1640 0.7756 -9.8406 C 0 0 0 0 0 0 7.4255 -0.5445 -9.4112 C 0 0 0 0 0 0 6.6468 -1.1252 -8.3889 C 0 0 0 0 0 0 5.5944 -0.4077 -7.7774 C 0 0 0 0 0 0 5.3399 0.9112 -8.2161 C 0 0 0 0 0 0 6.1133 1.5020 -9.2364 C 0 0 0 0 0 0 4.7786 -1.0193 -6.7112 C 0 0 0 0 0 0 4.4255 -0.2849 -5.5575 C 0 0 0 0 0 0 3.6373 -0.8644 -4.5452 C 0 0 0 0 0 0 3.1766 -2.1890 -4.6588 C 0 0 0 0 0 0 3.5352 -2.9358 -5.8064 C 0 0 0 0 0 0 4.3256 -2.3534 -6.8169 C 0 0 0 0 0 0 2.4005 -2.6694 -3.6286 O 0 0 0 0 0 0 1.7676 -3.9320 -3.7929 C 0 0 0 0 0 0 0.7862 -4.1341 -2.6267 C 0 0 2 0 0 0 1.3208 -4.0744 -1.6773 H 0 0 0 0 0 0 -0.0024 -5.4535 -2.7208 C 0 0 0 0 0 0 -1.3684 -5.0822 -3.3278 C 0 0 2 0 0 0 -1.3211 -5.2204 -4.4089 H 0 0 0 0 0 0 -1.4324 -3.5856 -3.0649 C 0 0 0 0 0 0 -2.4444 -2.9076 -3.1939 O 0 0 0 0 0 0 -0.2516 -3.1232 -2.6759 N 0 0 0 0 0 0 -2.5617 -5.8351 -2.6998 C 0 0 0 0 0 0 -3.7517 -5.9818 -3.6480 C 0 0 0 0 0 0 -3.6070 -6.1416 -4.8606 O 0 0 0 0 0 0 -4.9228 -5.9533 -3.0031 O 0 0 0 0 0 0 -6.1215 -6.0589 -3.7504 C 0 0 0 0 0 0 6.9775 7.0239 -13.9138 H 0 0 0 0 0 0 6.7625 8.3784 -12.7945 H 0 0 0 0 0 0 8.1262 8.3715 -13.9205 H 0 0 0 0 0 0 10.6032 6.2875 -11.3042 H 0 0 0 0 0 0 10.9114 5.0606 -12.5193 H 0 0 0 0 0 0 8.2185 3.0208 -9.8206 H 0 0 0 0 0 0 8.7577 1.0949 -12.7552 H 0 0 0 0 0 0 8.2315 -1.1196 -9.8476 H 0 0 0 0 0 0 6.8661 -2.1323 -8.0599 H 0 0 0 0 0 0 4.5267 1.4707 -7.7726 H 0 0 0 0 0 0 5.8693 2.5059 -9.5582 H 0 0 0 0 0 0 4.7617 0.7339 -5.4325 H 0 0 0 0 0 0 3.3758 -0.2861 -3.6705 H 0 0 0 0 0 0 3.2131 -3.9579 -5.9366 H 0 0 0 0 0 0 4.5696 -2.9440 -7.6877 H 0 0 0 0 0 0 2.5179 -4.7242 -3.7921 H 0 0 0 0 0 0 1.2292 -3.9760 -4.7418 H 0 0 0 0 0 0 -0.1370 -5.8657 -1.7194 H 0 0 0 0 0 0 0.5163 -6.2098 -3.3111 H 0 0 0 0 0 0 -0.0791 -2.1484 -2.4833 H 0 0 0 0 0 0 -2.2560 -6.8403 -2.4127 H 0 0 0 0 0 0 -2.8916 -5.3360 -1.7877 H 0 0 0 0 0 0 -6.2035 -5.2420 -4.4687 H 0 0 0 0 0 0 -6.1598 -7.0044 -4.2930 H 0 0 0 0 0 0 -6.9816 -6.0132 -3.0827 H 0 0 0 0 0 0 8.2072 0.6668 -12.0121 N 0 3 0 0 0 0 7.7786 -0.2354 -12.1609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 63 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 44 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03944075 > 25_S_32_24_27_26 > 28_S_30_33_27_29 > -27.5995 > 8.94546e-05 > 1 > 25_S_32_24_27_26 > 28_S_30_33_27_29 $$$$ ZINC03944210 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -13.6843 8.2171 1.6097 C 0 0 0 0 0 0 -12.2742 8.7710 1.5790 C 0 0 0 0 0 0 -11.5202 8.8555 2.7692 C 0 0 0 0 0 0 -10.2132 9.3838 2.7480 C 0 0 0 0 0 0 -9.6525 9.8270 1.5334 C 0 0 0 0 0 0 -10.4049 9.7383 0.3466 C 0 0 0 0 0 0 -11.7142 9.2182 0.3634 C 0 0 0 0 0 0 -9.6787 10.2963 -1.1937 S 0 0 0 0 0 0 -8.9756 11.5662 -0.9680 O 0 0 0 0 0 0 -10.6334 10.1256 -2.2977 O 0 0 0 0 0 0 -8.4115 9.1729 -1.4993 N 0 0 0 0 0 0 -8.4496 7.8563 -1.7764 C 0 0 0 0 0 0 -9.6326 7.0943 -1.7069 C 0 0 0 0 0 0 -9.5957 5.7094 -1.9452 C 0 0 0 0 0 0 -8.3834 5.0672 -2.2708 C 0 0 0 0 0 0 -7.1922 5.8302 -2.3838 C 0 0 0 0 0 0 -7.2406 7.2241 -2.1363 C 0 0 0 0 0 0 -6.1119 7.9885 -2.2619 O 0 0 0 0 0 0 -5.8699 5.1781 -2.7942 C 0 0 0 0 0 0 -4.9901 4.8867 -1.5773 C 0 0 0 0 0 0 -4.6636 3.7301 -1.3164 O 0 0 0 0 0 0 -4.6176 5.9494 -0.8475 N 0 0 0 0 0 0 -3.7374 6.0516 0.3197 C 0 0 0 0 0 0 -2.8854 4.8273 0.6584 C 0 0 0 0 0 0 -3.4413 3.7908 1.4391 C 0 0 0 0 0 0 -2.6811 2.6369 1.7189 C 0 0 0 0 0 0 -1.3716 2.5364 1.2091 C 0 0 0 0 0 0 -1.5654 4.6725 0.1705 C 0 0 0 0 0 0 -0.8844 5.7044 -0.7108 C 0 0 0 0 0 0 -0.6033 1.4595 1.4231 N 0 0 0 0 0 0 -8.3962 3.5660 -2.5075 C 0 0 0 0 0 0 -14.3936 9.0073 1.8582 H 0 0 0 0 0 0 -13.9641 7.7993 0.6420 H 0 0 0 0 0 0 -13.7765 7.4271 2.3557 H 0 0 0 0 0 0 -11.9464 8.5241 3.7062 H 0 0 0 0 0 0 -9.6461 9.4560 3.6650 H 0 0 0 0 0 0 -8.6564 10.2432 1.5030 H 0 0 0 0 0 0 -12.2792 9.1725 -0.5570 H 0 0 0 0 0 0 -7.4983 9.5607 -1.3395 H 0 0 0 0 0 0 -10.5802 7.5514 -1.4704 H 0 0 0 0 0 0 -10.5138 5.1426 -1.8783 H 0 0 0 0 0 0 -6.3192 8.7688 -2.7627 H 0 0 0 0 0 0 -5.3289 5.8359 -3.4748 H 0 0 0 0 0 0 -6.0324 4.2595 -3.3563 H 0 0 0 0 0 0 -5.0207 6.8212 -1.1902 H 0 0 0 0 0 0 -4.3655 6.2823 1.1811 H 0 0 0 0 0 0 -3.1001 6.9263 0.1909 H 0 0 0 0 0 0 -4.4605 3.8686 1.7890 H 0 0 0 0 0 0 -3.1311 1.8448 2.3008 H 0 0 0 0 0 0 -0.6775 6.6142 -0.1463 H 0 0 0 0 0 0 0.0601 5.3362 -1.1123 H 0 0 0 0 0 0 -1.5224 5.9625 -1.5574 H 0 0 0 0 0 0 -0.9517 0.6478 1.9137 H 0 0 0 0 0 0 0.3092 1.3505 1.0061 H 0 0 0 0 0 0 -7.6159 3.0731 -1.9268 H 0 0 0 0 0 0 -9.3499 3.1251 -2.2156 H 0 0 0 0 0 0 -8.2384 3.3451 -3.5636 H 0 0 0 0 0 0 -0.8680 3.5515 0.4743 N 0 3 0 0 0 0 0.0769 3.4856 0.0929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 30 1 0 0 0 27 58 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03944210 > -33.5176 > 8.61274e-05 > 1 $$$$ ZINC03944241 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.8548 1.0627 0.7352 C 0 0 0 0 0 0 -1.5916 2.5731 0.8996 C 0 0 2 0 0 0 -2.1131 3.1537 0.1383 H 0 0 0 0 0 0 -0.1190 2.9062 0.8204 C 0 0 0 0 0 0 0.6005 2.6290 -0.1389 O 0 0 0 0 0 0 0.2371 3.5301 1.9417 N 0 0 0 0 0 0 -0.8024 3.6485 2.7852 C 0 0 0 0 0 0 -0.7427 4.2062 3.8808 O 0 0 0 0 0 0 -1.8994 3.0676 2.2399 N 0 0 0 0 0 0 -3.2190 3.0381 2.7969 C 0 0 0 0 0 0 -4.3475 3.0392 1.9409 C 0 0 0 0 0 0 -5.6525 2.9947 2.4682 C 0 0 0 0 0 0 -5.8508 2.9428 3.8596 C 0 0 0 0 0 0 -4.7403 2.9325 4.7225 C 0 0 0 0 0 0 -3.4350 2.9769 4.1962 C 0 0 0 0 0 0 1.5920 4.0273 2.2133 C 0 0 0 0 0 0 1.7811 5.4759 1.7262 C 0 0 0 0 0 0 3.1924 6.0083 1.9968 C 0 0 0 0 0 0 3.2655 7.3426 1.5154 O 0 0 0 0 0 0 4.4489 8.0296 1.6688 C 0 0 0 0 0 0 5.6229 7.4808 2.2455 C 0 0 0 0 0 0 6.7909 8.2607 2.3616 C 0 0 0 0 0 0 6.7937 9.5929 1.9057 C 0 0 0 0 0 0 5.6340 10.1486 1.3327 C 0 0 0 0 0 0 4.4698 9.3644 1.2143 C 0 0 0 0 0 0 8.2633 10.6102 2.0946 S 0 0 0 0 0 0 9.4456 9.7307 2.0767 O 0 0 0 0 0 0 8.1751 11.7008 1.1116 O 0 0 0 0 0 0 8.1386 11.3665 3.7835 C 0 0 0 0 0 0 6.8494 12.2274 3.8556 C 0 0 0 0 0 0 6.8311 13.1773 5.0690 C 0 0 0 0 0 0 8.0027 13.9842 5.0715 O 0 0 0 0 0 0 9.1970 13.2232 5.1948 C 0 0 0 0 0 0 9.3467 12.3148 3.9638 C 0 0 0 0 0 0 8.1594 10.2428 4.8438 C 0 0 0 0 0 0 7.2421 10.1465 5.6593 O 0 0 0 0 0 0 9.1779 9.3666 4.8056 N 0 0 0 0 0 0 8.8531 8.0638 5.2634 O 0 0 0 0 0 0 -1.2991 0.4769 1.4686 H 0 0 0 0 0 0 -2.9113 0.8233 0.8526 H 0 0 0 0 0 0 -1.5513 0.7222 -0.2557 H 0 0 0 0 0 0 -4.2354 3.0828 0.8686 H 0 0 0 0 0 0 -6.5038 3.0018 1.8029 H 0 0 0 0 0 0 -6.8522 2.9095 4.2647 H 0 0 0 0 0 0 -4.8873 2.8889 5.7920 H 0 0 0 0 0 0 -2.6070 2.9539 4.8896 H 0 0 0 0 0 0 1.7983 3.9663 3.2836 H 0 0 0 0 0 0 2.3250 3.3763 1.7330 H 0 0 0 0 0 0 1.5795 5.5359 0.6557 H 0 0 0 0 0 0 1.0565 6.1282 2.2161 H 0 0 0 0 0 0 3.3993 5.9806 3.0680 H 0 0 0 0 0 0 3.9268 5.3818 1.4879 H 0 0 0 0 0 0 5.6542 6.4654 2.6098 H 0 0 0 0 0 0 7.6816 7.8405 2.8044 H 0 0 0 0 0 0 5.6429 11.1707 0.9825 H 0 0 0 0 0 0 3.5798 9.7885 0.7720 H 0 0 0 0 0 0 6.7646 12.8323 2.9525 H 0 0 0 0 0 0 5.9607 11.5952 3.8756 H 0 0 0 0 0 0 6.7479 12.6362 6.0122 H 0 0 0 0 0 0 5.9596 13.8300 5.0128 H 0 0 0 0 0 0 9.1899 12.6488 6.1227 H 0 0 0 0 0 0 10.0422 13.9093 5.2558 H 0 0 0 0 0 0 10.2802 11.7545 4.0239 H 0 0 0 0 0 0 9.4442 12.9468 3.0799 H 0 0 0 0 0 0 9.7697 9.3056 3.9791 H 0 0 0 0 0 0 9.6913 7.6431 5.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03944241 > 2_R_9_4_1_3 > 21.8254 > 6.48436e-05 > 1 > 2_R_9_4_1_3 $$$$ ZINC03944257 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.4905 -0.4378 -1.2400 C 0 0 0 0 0 0 2.2630 0.4428 -1.3191 C 0 0 0 0 0 0 0.9762 -0.1056 -1.2140 C 0 0 0 0 0 0 -0.1418 0.7495 -1.2962 C 0 0 0 0 0 0 0.0870 2.1364 -1.4838 C 0 0 0 0 0 0 -0.9795 3.0645 -1.5755 C 0 0 0 0 0 0 -0.7174 4.4345 -1.7624 C 0 0 0 0 0 0 0.6092 4.8880 -1.8592 C 0 0 0 0 0 0 1.6685 3.9668 -1.7682 C 0 0 0 0 0 0 1.4319 2.5916 -1.5808 C 0 0 0 0 0 0 2.4862 1.7551 -1.5003 N 0 0 0 0 0 0 -1.5482 0.1766 -1.1842 C 0 0 0 0 0 0 -1.5583 -1.2365 -1.0074 O 0 0 0 0 0 0 -2.7719 -1.8770 -0.8966 C 0 0 0 0 0 0 -4.0302 -1.2224 -0.9436 C 0 0 0 0 0 0 -5.2228 -1.9638 -0.8208 C 0 0 0 0 0 0 -5.1640 -3.3607 -0.6606 C 0 0 0 0 0 0 -3.9234 -4.0213 -0.5993 C 0 0 0 0 0 0 -2.7339 -3.2764 -0.7222 C 0 0 0 0 0 0 -6.6747 -4.2958 -0.4514 S 0 0 0 0 0 0 -7.7929 -3.5158 -0.9997 O 0 0 0 0 0 0 -6.4517 -5.6647 -0.9462 O 0 0 0 0 0 0 -6.8932 -4.3721 1.3701 C 0 0 0 0 0 0 -8.1973 -5.1088 1.7622 C 0 0 1 0 0 0 -8.9903 -4.6953 1.1378 H 0 0 0 0 0 0 -8.2195 -6.6540 1.5619 C 0 0 2 0 0 0 -8.5324 -6.9049 0.5471 H 0 0 0 0 0 0 -9.3085 -7.0605 2.5643 C 0 0 0 0 0 0 -9.0999 -6.1143 3.7538 C 0 0 0 0 0 0 -8.5872 -4.8691 3.1701 N 0 0 2 0 0 0 -9.3399 -3.3830 3.6536 S 0 0 0 0 0 0 -9.5308 -3.4402 5.1073 O 0 0 0 0 0 0 -8.6019 -2.2750 3.0350 O 0 0 0 0 0 0 -10.9786 -3.4684 2.8712 C 0 0 0 0 0 0 -6.9009 -7.4108 1.8638 C 0 0 0 0 0 0 -6.5707 -7.6842 3.0178 O 0 0 0 0 0 0 -6.1370 -7.7142 0.8041 N 0 0 0 0 0 0 -4.7422 -7.7332 1.0701 O 0 0 0 0 0 0 3.7237 -0.8429 -2.2244 H 0 0 0 0 0 0 4.3544 0.1273 -0.8880 H 0 0 0 0 0 0 3.3274 -1.2676 -0.5526 H 0 0 0 0 0 0 0.8494 -1.1697 -1.0720 H 0 0 0 0 0 0 -2.0082 2.7489 -1.5046 H 0 0 0 0 0 0 -1.5345 5.1404 -1.8314 H 0 0 0 0 0 0 0.8162 5.9391 -2.0024 H 0 0 0 0 0 0 2.6898 4.3060 -1.8409 H 0 0 0 0 0 0 -2.0438 0.6532 -0.3368 H 0 0 0 0 0 0 -2.0939 0.4332 -2.0936 H 0 0 0 0 0 0 -4.1116 -0.1537 -1.0706 H 0 0 0 0 0 0 -6.1831 -1.4683 -0.8519 H 0 0 0 0 0 0 -3.8885 -5.0922 -0.4592 H 0 0 0 0 0 0 -1.7792 -3.7810 -0.6799 H 0 0 0 0 0 0 -6.0049 -4.8170 1.8171 H 0 0 0 0 0 0 -6.9096 -3.3369 1.7018 H 0 0 0 0 0 0 -10.2934 -6.8987 2.1255 H 0 0 0 0 0 0 -9.2548 -8.1086 2.8644 H 0 0 0 0 0 0 -10.0218 -5.9488 4.3124 H 0 0 0 0 0 0 -8.3623 -6.5022 4.4579 H 0 0 0 0 0 0 -11.4975 -4.3599 3.2114 H 0 0 0 0 0 0 -11.5355 -2.5848 3.1764 H 0 0 0 0 0 0 -10.8663 -3.4673 1.7903 H 0 0 0 0 0 0 -6.3065 -7.2370 -0.0825 H 0 0 0 0 0 0 -4.3733 -8.1798 0.3230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 35 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03944257 > 24_R_30_23_26_25 > 26_S_35_24_28_27 > -48.374 > 8.81655e-05 > 1 > 24_R_30_23_26_25 > 26_S_35_24_28_27 > 30_S_31_24_29 $$$$ ZINC03944562 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 13.2287 7.8327 1.7826 C 0 0 0 0 0 0 12.3618 6.5853 1.5563 C 0 0 0 0 0 0 12.2318 6.2763 0.0552 C 0 0 0 0 0 0 12.9103 5.3835 2.3672 C 0 0 0 0 0 0 12.1587 4.1279 2.1573 N 0 0 0 0 0 0 12.8961 2.9456 1.8001 C 0 0 0 0 0 0 14.1296 2.6992 2.4531 C 0 0 0 0 0 0 14.9023 1.5660 2.1454 C 0 0 0 0 0 0 14.4494 0.6516 1.1816 C 0 0 0 0 0 0 13.2239 0.8750 0.5298 C 0 0 0 0 0 0 12.4396 2.0164 0.8197 C 0 0 0 0 0 0 11.1422 2.1878 0.1238 C 0 0 0 0 0 0 10.0770 2.5550 0.6928 N 0 0 0 0 0 0 9.9700 2.8847 2.1067 C 0 0 1 0 0 0 10.2612 2.0222 2.7081 H 0 0 0 0 0 0 10.8601 4.0719 2.5571 C 0 0 0 0 0 0 10.3896 4.8900 3.3515 O 0 0 0 0 0 0 8.5484 3.1345 2.3975 N 0 0 0 0 0 0 7.7267 3.8468 1.6087 C 0 0 0 0 0 0 8.1015 4.7486 0.8621 O 0 0 0 0 0 0 6.4741 3.3758 1.6205 N 0 0 0 0 0 0 5.8353 2.8067 0.4798 C 0 0 0 0 0 0 4.6641 2.0514 0.6958 C 0 0 0 0 0 0 4.0472 1.3789 -0.3755 C 0 0 0 0 0 0 4.6029 1.4510 -1.6674 C 0 0 0 0 0 0 5.7633 2.2141 -1.9169 C 0 0 0 0 0 0 6.3589 2.9006 -0.8366 C 0 0 0 0 0 0 6.3404 2.2764 -3.2759 C 0 0 0 0 0 0 6.8909 1.7191 -5.2203 N 0 0 0 0 0 0 7.1426 3.0271 -5.0592 N 0 0 0 0 0 0 6.9141 3.3750 -3.7830 N 0 0 0 0 0 0 11.0556 1.9447 -1.3856 C 0 0 0 0 0 0 10.6458 3.2397 -2.1295 C 0 0 0 0 0 0 10.4527 3.0075 -3.6362 C 0 0 0 0 0 0 9.8411 0.6312 -3.2209 C 0 0 0 0 0 0 10.0308 0.8283 -1.7086 C 0 0 0 0 0 0 14.2471 7.6848 1.4221 H 0 0 0 0 0 0 12.8147 8.6981 1.2638 H 0 0 0 0 0 0 13.2826 8.0859 2.8420 H 0 0 0 0 0 0 11.3630 6.8296 1.9230 H 0 0 0 0 0 0 11.8942 7.1540 -0.4970 H 0 0 0 0 0 0 13.1813 5.9550 -0.3731 H 0 0 0 0 0 0 11.4945 5.4931 -0.1211 H 0 0 0 0 0 0 12.9178 5.6227 3.4325 H 0 0 0 0 0 0 13.9539 5.2556 2.0809 H 0 0 0 0 0 0 14.4928 3.3738 3.2156 H 0 0 0 0 0 0 15.8390 1.3949 2.6572 H 0 0 0 0 0 0 15.0369 -0.2261 0.9516 H 0 0 0 0 0 0 12.8831 0.1445 -0.1892 H 0 0 0 0 0 0 8.1341 2.5130 3.0672 H 0 0 0 0 0 0 6.1549 3.0007 2.4956 H 0 0 0 0 0 0 4.2352 1.9692 1.6837 H 0 0 0 0 0 0 3.1519 0.7983 -0.2091 H 0 0 0 0 0 0 4.1367 0.9279 -2.4905 H 0 0 0 0 0 0 7.2448 3.4802 -1.0481 H 0 0 0 0 0 0 12.0354 1.6445 -1.7574 H 0 0 0 0 0 0 9.7146 3.6386 -1.7179 H 0 0 0 0 0 0 11.3958 4.0161 -1.9748 H 0 0 0 0 0 0 11.4056 2.7778 -4.1138 H 0 0 0 0 0 0 10.0649 3.9115 -4.1097 H 0 0 0 0 0 0 10.7468 0.2226 -3.6701 H 0 0 0 0 0 0 9.0382 -0.0831 -3.4128 H 0 0 0 0 0 0 10.3367 -0.1123 -1.2485 H 0 0 0 0 0 0 9.0585 1.0725 -1.2733 H 0 0 0 0 0 0 6.4452 1.2002 -4.0662 N 0 5 0 0 0 0 9.5039 1.9058 -3.8806 N 0 3 0 0 0 0 9.3547 1.7659 -4.8716 H 0 0 0 0 0 0 8.5578 2.2109 -3.6157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 31 2 0 0 0 28 65 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 66 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03944562 > 14_S_13_18_16_15 > -45.9136 > 8.18256e-05 > 1 > 14_S_13_18_16_15 $$$$ ZINC03946130 3D Structure written by MMmdl. 67 68 0 0 1 0 999 V2000 2.9537 5.4934 -6.2904 C 0 0 0 0 0 0 2.7419 6.4400 -5.0903 C 0 0 0 0 0 0 1.9268 7.6580 -5.5552 C 0 0 0 0 0 0 4.0819 6.9310 -4.5029 C 0 0 0 0 0 0 1.9215 5.8389 -4.0819 O 0 0 0 0 0 0 2.2509 4.7248 -3.3882 C 0 0 0 0 0 0 3.2727 4.0494 -3.5356 O 0 0 0 0 0 0 1.1945 4.3955 -2.3310 C 0 0 0 0 0 0 1.5278 3.1755 -1.4436 C 0 0 2 0 0 0 1.7545 2.3054 -2.0624 H 0 0 0 0 0 0 0.2918 2.8924 -0.5847 C 0 0 0 0 0 0 0.1728 3.2570 0.5861 O 0 0 0 0 0 0 -0.6414 2.2404 -1.3187 O 0 0 0 0 0 0 -1.9200 1.8307 -0.8202 C 0 0 0 0 0 0 -2.7845 3.0433 -0.4164 C 0 0 0 0 0 0 -2.5774 1.1293 -2.0203 C 0 0 0 0 0 0 -1.7800 0.8168 0.3346 C 0 0 0 0 0 0 2.6598 3.5007 -0.5795 N 0 0 0 0 0 0 3.5832 2.6190 -0.1880 C 0 0 0 0 0 0 3.4959 1.4171 -0.4287 O 0 0 0 0 0 0 4.8328 3.1929 0.5129 C 0 0 1 0 0 0 4.7425 3.0911 1.5948 H 0 0 0 0 0 0 6.1321 2.5804 -0.0301 C 0 0 0 0 0 0 6.4696 3.4897 -1.1093 N 0 0 0 0 0 0 5.8248 4.7056 -0.9326 C 0 0 0 0 0 0 5.9702 5.7510 -1.5596 O 0 0 0 0 0 0 5.0070 4.5519 0.1179 O 0 0 0 0 0 0 7.3199 3.1361 -2.1984 C 0 0 0 0 0 0 8.2771 2.1077 -2.0323 C 0 0 0 0 0 0 9.1140 1.7209 -3.0993 C 0 0 0 0 0 0 9.0041 2.3557 -4.3560 C 0 0 0 0 0 0 8.0466 3.3778 -4.5331 C 0 0 0 0 0 0 7.2103 3.7602 -3.4655 C 0 0 0 0 0 0 9.8686 1.9566 -5.4650 C 0 0 0 0 0 0 10.0651 0.6663 -5.7362 N 0 0 0 0 0 0 2.0015 5.1309 -6.6794 H 0 0 0 0 0 0 3.4677 6.0031 -7.1058 H 0 0 0 0 0 0 3.5547 4.6231 -6.0287 H 0 0 0 0 0 0 1.7364 8.3469 -4.7311 H 0 0 0 0 0 0 2.4480 8.2155 -6.3341 H 0 0 0 0 0 0 0.9586 7.3583 -5.9584 H 0 0 0 0 0 0 4.7144 6.1074 -4.1748 H 0 0 0 0 0 0 4.6508 7.4985 -5.2396 H 0 0 0 0 0 0 3.9223 7.5803 -3.6412 H 0 0 0 0 0 0 0.2605 4.2141 -2.8643 H 0 0 0 0 0 0 1.0279 5.2796 -1.7152 H 0 0 0 0 0 0 -2.8581 3.7673 -1.2283 H 0 0 0 0 0 0 -3.7981 2.7339 -0.1597 H 0 0 0 0 0 0 -2.3839 3.5632 0.4539 H 0 0 0 0 0 0 -1.9876 0.2741 -2.3526 H 0 0 0 0 0 0 -3.5739 0.7627 -1.7709 H 0 0 0 0 0 0 -2.6801 1.8057 -2.8696 H 0 0 0 0 0 0 -1.3484 1.2675 1.2284 H 0 0 0 0 0 0 -2.7509 0.4124 0.6222 H 0 0 0 0 0 0 -1.1451 -0.0231 0.0508 H 0 0 0 0 0 0 2.7687 4.4567 -0.2766 H 0 0 0 0 0 0 6.9130 2.5995 0.7310 H 0 0 0 0 0 0 6.0126 1.5511 -0.3726 H 0 0 0 0 0 0 8.3848 1.6113 -1.0781 H 0 0 0 0 0 0 9.8474 0.9431 -2.9357 H 0 0 0 0 0 0 7.9251 3.8641 -5.4914 H 0 0 0 0 0 0 6.4670 4.5257 -3.6424 H 0 0 0 0 0 0 11.0603 2.6612 -7.0041 H 0 0 0 0 0 0 9.5410 -0.0190 -5.2068 H 0 0 0 0 0 0 10.6660 0.3365 -6.4762 H 0 0 0 0 0 0 10.4693 2.8794 -6.2164 N 0 3 0 0 0 0 10.3623 3.8517 -5.9554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 66 2 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 63 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03946130 > 9_R_18_11_8_10 > 21_R_27_19_23_22 > -40.8508 > 0.000102826 > 1 > 9_R_18_11_8_10 > 21_R_27_19_23_22 $$$$ ZINC03948480 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -1.2704 7.1628 7.0015 C 0 0 0 0 0 0 -0.7163 5.8251 6.4901 C 0 0 0 0 0 0 -1.7460 4.7023 6.6963 C 0 0 0 0 0 0 -0.2595 5.9626 5.0195 C 0 0 0 0 0 0 0.3994 4.7033 4.4106 C 0 0 0 0 0 0 0.8338 4.8605 2.9342 C 0 0 2 0 0 0 -0.0102 5.2696 2.3779 H 0 0 0 0 0 0 1.1721 3.4826 2.3160 C 0 0 0 0 0 0 1.5618 3.5148 0.8213 C 0 0 1 0 0 0 2.4024 4.1958 0.6785 H 0 0 0 0 0 0 1.9667 2.1345 0.2545 C 0 0 2 0 0 0 2.6590 1.6589 0.9534 H 0 0 0 0 0 0 2.7213 2.2616 -1.0905 C 0 0 0 0 0 0 2.8183 0.9565 -1.8681 C 0 0 0 0 0 0 2.0069 0.7404 -3.0034 C 0 0 0 0 0 0 2.0797 -0.4807 -3.7021 C 0 0 0 0 0 0 2.9658 -1.4875 -3.2715 C 0 0 0 0 0 0 3.7795 -1.2742 -2.1432 C 0 0 0 0 0 0 3.7063 -0.0551 -1.4429 C 0 0 0 0 0 0 4.6304 -2.2420 -1.7302 F 0 0 0 0 0 0 0.7984 1.2670 0.0996 N 0 0 0 0 0 0 0.3802 0.3259 0.9510 C 0 0 0 0 0 0 0.8626 0.1596 2.0689 O 0 0 0 0 0 0 -0.7335 -0.5345 0.4190 C 0 0 0 0 0 0 -1.2137 -1.6340 1.1673 C 0 0 0 0 0 0 -2.2095 -2.4310 0.7148 N 0 0 0 0 0 0 -2.7342 -2.1375 -0.4981 C 0 0 0 0 0 0 -3.7702 -2.9346 -1.0244 C 0 0 0 0 0 0 -4.3355 -2.6537 -2.2831 C 0 0 0 0 0 0 -3.8638 -1.5611 -3.0326 C 0 0 0 0 0 0 -2.8293 -0.7550 -2.5193 C 0 0 0 0 0 0 -2.2543 -1.0249 -1.2611 C 0 0 0 0 0 0 -1.2615 -0.2294 -0.7965 N 0 0 0 0 0 0 0.4562 3.9956 0.0777 O 0 0 0 0 0 0 2.0238 5.8232 2.8034 C 0 0 0 0 0 0 3.1463 5.4982 3.1701 O 0 0 0 0 0 0 1.8074 7.0056 2.2435 N 0 0 0 0 0 0 0.4166 5.5278 7.2732 O 0 0 0 0 0 0 -2.1487 7.4676 6.4316 H 0 0 0 0 0 0 -1.5653 7.1061 8.0498 H 0 0 0 0 0 0 -0.5305 7.9595 6.9119 H 0 0 0 0 0 0 -1.3289 3.7196 6.4753 H 0 0 0 0 0 0 -2.1042 4.6708 7.7256 H 0 0 0 0 0 0 -2.6152 4.8442 6.0533 H 0 0 0 0 0 0 0.4415 6.7958 4.9531 H 0 0 0 0 0 0 -1.1163 6.2441 4.4064 H 0 0 0 0 0 0 -0.2989 3.8708 4.4773 H 0 0 0 0 0 0 1.2624 4.4155 5.0142 H 0 0 0 0 0 0 0.3213 2.8174 2.4581 H 0 0 0 0 0 0 1.9892 3.0329 2.8836 H 0 0 0 0 0 0 2.2267 3.0021 -1.7212 H 0 0 0 0 0 0 3.7255 2.6507 -0.9160 H 0 0 0 0 0 0 1.3214 1.5052 -3.3407 H 0 0 0 0 0 0 1.4558 -0.6470 -4.5682 H 0 0 0 0 0 0 3.0252 -2.4256 -3.8030 H 0 0 0 0 0 0 4.3309 0.0917 -0.5739 H 0 0 0 0 0 0 0.3435 1.2316 -0.8027 H 0 0 0 0 0 0 -0.7945 -1.8776 2.1339 H 0 0 0 0 0 0 -4.1275 -3.7722 -0.4448 H 0 0 0 0 0 0 -5.1297 -3.2774 -2.6713 H 0 0 0 0 0 0 -4.2946 -1.3413 -4.0002 H 0 0 0 0 0 0 -2.4663 0.0832 -3.0934 H 0 0 0 0 0 0 -0.2253 3.3420 0.1395 H 0 0 0 0 0 0 0.8926 7.2474 1.9012 H 0 0 0 0 0 0 2.5914 7.6314 2.1544 H 0 0 0 0 0 0 0.1574 5.4262 8.1761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03948480 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 > -13.6344 > 9.42995e-05 > 1 > 6_R_35_8_5_7 > 9_S_34_11_8_10 > 11_S_21_9_13_12 $$$$ ZINC03950795 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.6766 -3.6941 -0.6233 C 0 0 0 0 0 0 -1.3006 -2.4661 -0.0530 C 0 0 0 0 0 0 0.0589 -2.0901 -0.0749 C 0 0 0 0 0 0 0.9758 -3.0061 -0.6245 C 0 0 0 0 0 0 0.6095 -4.1332 -1.2713 N 0 0 0 0 0 0 -0.6888 -4.4975 -1.2117 C 0 0 0 0 0 0 0.5115 -0.7924 0.4130 C 0 0 0 0 0 0 1.7107 -0.4490 0.9885 C 0 0 0 0 0 0 1.8273 0.9520 1.2307 C 0 0 0 0 0 0 0.7215 1.6531 0.8304 C 0 0 0 0 0 0 -0.5209 0.6047 0.2085 S 0 0 0 0 0 0 0.5013 3.4135 0.9136 S 0 0 0 0 0 0 -0.9263 3.6739 1.1421 O 0 0 0 0 0 0 1.5425 3.9237 1.8140 O 0 0 0 0 0 0 0.8868 3.9678 -0.6571 N 0 0 2 0 0 0 -0.0384 3.6986 -1.7573 C 0 0 1 0 0 0 -0.9580 3.2504 -1.3778 H 0 0 0 0 0 0 -0.3746 4.9696 -2.5415 C 0 0 0 0 0 0 -0.4067 4.5317 -4.0115 C 0 0 0 0 0 0 0.2975 3.2560 -4.0563 N 0 0 0 0 0 0 0.5211 2.7711 -2.8220 C 0 0 0 0 0 0 1.1048 1.7270 -2.5263 O 0 0 0 0 0 0 0.6980 2.7399 -5.3768 C 0 0 0 0 0 0 1.7241 1.6078 -5.4004 C 0 0 0 0 0 0 1.3071 0.2912 -5.1087 C 0 0 0 0 0 0 2.2455 -0.7601 -5.0306 C 0 0 0 0 0 0 3.6035 -0.5031 -5.3194 C 0 0 0 0 0 0 4.0203 0.8033 -5.6473 C 0 0 0 0 0 0 3.0892 1.8623 -5.6733 C 0 0 0 0 0 0 3.5108 3.1306 -5.9488 O 0 0 0 0 0 0 1.8152 -2.0826 -4.5844 C 0 0 0 0 0 0 0.7881 -3.0550 -3.0631 H 0 0 0 0 0 0 2.2569 -3.1914 -5.1768 N 0 0 0 0 0 0 -2.7092 -4.0141 -0.6106 H 0 0 0 0 0 0 -2.0511 -1.8232 0.3845 H 0 0 0 0 0 0 2.0277 -2.7646 -0.6726 H 0 0 0 0 0 0 -0.9500 -5.4352 -1.6797 H 0 0 0 0 0 0 2.5086 -1.1364 1.2321 H 0 0 0 0 0 0 2.7044 1.4045 1.6714 H 0 0 0 0 0 0 1.8574 3.7579 -0.8807 H 0 0 0 0 0 0 -1.3231 5.4065 -2.2251 H 0 0 0 0 0 0 0.3949 5.7305 -2.3985 H 0 0 0 0 0 0 -1.4341 4.3876 -4.3499 H 0 0 0 0 0 0 0.0594 5.2788 -4.6560 H 0 0 0 0 0 0 -0.2026 2.3869 -5.8801 H 0 0 0 0 0 0 1.0552 3.5701 -5.9871 H 0 0 0 0 0 0 0.2646 0.1098 -4.8869 H 0 0 0 0 0 0 4.3409 -1.2912 -5.2542 H 0 0 0 0 0 0 5.0660 0.9884 -5.8494 H 0 0 0 0 0 0 4.4372 3.2236 -6.1162 H 0 0 0 0 0 0 2.8347 -3.1081 -6.0022 H 0 0 0 0 0 0 1.9859 -4.1144 -4.8702 H 0 0 0 0 0 0 0.9815 -2.1833 -3.5535 N 0 3 0 0 0 0 0.7056 -1.3229 -3.0932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 31 33 1 0 0 0 31 53 2 0 0 0 32 53 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03950795 > 16_S_15_21_18_17 > -75.5383 > 0.000119068 > 1 > 15_S_12_16_40 > 16_S_15_21_18_17 $$$$ ZINC03951910 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.0852 -1.3006 -4.0121 C 0 0 0 0 0 0 0.1063 0.0260 -4.4488 C 0 0 0 0 0 0 0.3101 1.0547 -3.5069 C 0 0 0 0 0 0 0.3232 0.7484 -2.1305 C 0 0 0 0 0 0 0.1363 -0.5775 -1.6912 C 0 0 0 0 0 0 -0.0706 -1.6029 -2.6354 C 0 0 0 0 0 0 0.5719 2.0609 -0.9363 S 0 0 0 0 0 0 1.3164 3.1520 -1.5924 O 0 0 0 0 0 0 1.0566 1.4963 0.3344 O 0 0 0 0 0 0 -1.0805 2.7300 -0.5912 C 0 0 0 0 0 0 -1.3931 4.0937 -0.4082 C 0 0 0 0 0 0 -2.6923 4.2302 -0.0955 N 0 0 0 0 0 0 -3.2159 2.9069 -0.0613 O 0 0 0 0 0 0 -2.1868 2.0218 -0.3563 N 0 3 0 0 0 0 -2.3147 0.7446 -0.4077 O 0 5 0 0 0 0 -0.4521 5.0930 -0.5120 O 0 0 0 0 0 0 -0.8780 6.4082 -0.1987 C 0 0 0 0 0 0 0.3556 7.3174 -0.2926 C 0 0 0 0 0 0 0.0562 8.7866 0.0434 C 0 0 0 0 0 0 1.2713 9.6178 -0.0359 N 0 0 0 0 0 0 1.3570 10.9357 0.2031 C 0 0 0 0 0 0 2.5476 11.5436 0.0911 N 0 0 0 0 0 0 2.8281 12.9714 0.3206 C 0 0 0 0 0 0 4.3228 13.2796 0.1653 C 0 0 0 0 0 0 4.6633 14.7468 0.4618 C 0 0 0 0 0 0 6.1379 14.9838 0.4046 C 0 0 0 0 0 0 6.8724 15.7378 -0.4831 C 0 0 0 0 0 0 8.1885 15.6216 -0.0610 N 0 0 0 0 0 0 9.0015 16.0580 -0.4740 H 0 0 0 0 0 0 8.1960 14.8334 1.0168 C 0 0 0 0 0 0 6.9839 14.4065 1.3506 N 0 0 0 0 0 0 -0.2435 -2.0899 -4.7339 H 0 0 0 0 0 0 0.0993 0.2508 -5.5060 H 0 0 0 0 0 0 0.4680 2.0713 -3.8362 H 0 0 0 0 0 0 0.1388 -0.7995 -0.6330 H 0 0 0 0 0 0 -0.2220 -2.6199 -2.3018 H 0 0 0 0 0 0 -1.6498 6.7330 -0.8987 H 0 0 0 0 0 0 -1.2970 6.4429 0.8088 H 0 0 0 0 0 0 1.1237 6.9345 0.3816 H 0 0 0 0 0 0 0.7689 7.2447 -1.3001 H 0 0 0 0 0 0 -0.6918 9.1814 -0.6458 H 0 0 0 0 0 0 -0.3577 8.8601 1.0503 H 0 0 0 0 0 0 2.1128 9.1153 -0.2900 H 0 0 0 0 0 0 0.3283 12.6243 0.7399 H 0 0 0 0 0 0 3.3602 10.9945 -0.1600 H 0 0 0 0 0 0 2.2468 13.5702 -0.3819 H 0 0 0 0 0 0 2.5003 13.2380 1.3266 H 0 0 0 0 0 0 4.8946 12.6450 0.8452 H 0 0 0 0 0 0 4.6600 13.0336 -0.8427 H 0 0 0 0 0 0 4.1508 15.3996 -0.2456 H 0 0 0 0 0 0 4.2942 15.0204 1.4510 H 0 0 0 0 0 0 6.5819 16.3329 -1.3381 H 0 0 0 0 0 0 9.0923 14.5705 1.5614 H 0 0 0 0 0 0 0.2711 11.6343 0.5491 N 0 3 0 0 0 0 -0.6322 11.1945 0.6432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 54 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 44 54 1 0 0 0 54 55 1 0 0 0 M CHG 3 14 1 15 -1 54 1 M END > ZINC03951910 > 48.6783 > 8.79701e-05 > 1 $$$$ ZINC03951910 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0375 -1.3451 -3.9732 C 0 0 0 0 0 0 0.3089 -0.0301 -4.4027 C 0 0 0 0 0 0 0.4409 1.0064 -3.4565 C 0 0 0 0 0 0 0.3022 0.7194 -2.0829 C 0 0 0 0 0 0 0.0350 -0.5948 -1.6503 C 0 0 0 0 0 0 -0.0997 -1.6280 -2.5991 C 0 0 0 0 0 0 0.4600 2.0421 -0.8845 S 0 0 0 0 0 0 1.2965 3.1055 -1.4717 O 0 0 0 0 0 0 0.7958 1.4841 0.4363 O 0 0 0 0 0 0 -1.2012 2.7567 -0.7201 C 0 0 0 0 0 0 -1.4946 4.1300 -0.5836 C 0 0 0 0 0 0 -2.8145 4.3034 -0.4047 N 0 0 0 0 0 0 -3.3736 2.9943 -0.4100 O 0 0 0 0 0 0 -2.3437 2.0797 -0.5902 N 0 3 0 0 0 0 -2.4990 0.8054 -0.6391 O 0 5 0 0 0 0 -0.5215 5.1034 -0.6007 O 0 0 0 0 0 0 -0.9387 6.4309 -0.3317 C 0 0 0 0 0 0 0.3236 7.3047 -0.3125 C 0 0 0 0 0 0 0.0389 8.7809 0.0053 C 0 0 0 0 0 0 1.2803 9.5762 0.0342 N 0 0 0 0 0 0 1.3924 10.8747 0.3553 C 0 0 0 0 0 0 2.6044 11.4509 0.3327 N 0 0 0 0 0 0 2.9130 12.8561 0.6516 C 0 0 0 0 0 0 4.3933 13.1800 0.3993 C 0 0 0 0 0 0 4.7406 14.6484 0.6855 C 0 0 0 0 0 0 6.1606 14.9688 0.3579 C 0 0 0 0 0 0 6.7490 15.2980 -0.8450 C 0 0 0 0 0 0 8.1166 15.4898 -0.6612 N 0 0 0 0 0 0 7.1340 14.8029 2.2803 H 0 0 0 0 0 0 8.3141 15.2924 0.6345 C 0 0 0 0 0 0 7.1924 14.9764 1.2873 N 0 0 0 0 0 0 -0.0657 -2.1403 -4.6985 H 0 0 0 0 0 0 0.4182 0.1796 -5.4574 H 0 0 0 0 0 0 0.6594 2.0138 -3.7793 H 0 0 0 0 0 0 -0.0788 -0.8018 -0.5952 H 0 0 0 0 0 0 -0.3123 -2.6360 -2.2716 H 0 0 0 0 0 0 -1.6329 6.7738 -1.1010 H 0 0 0 0 0 0 -1.4482 6.4811 0.6325 H 0 0 0 0 0 0 1.0185 6.8976 0.4241 H 0 0 0 0 0 0 0.8212 7.2225 -1.2803 H 0 0 0 0 0 0 -0.6369 9.2011 -0.7411 H 0 0 0 0 0 0 -0.4560 8.8605 0.9743 H 0 0 0 0 0 0 2.1141 9.0672 -0.2321 H 0 0 0 0 0 0 0.3830 12.5623 0.9369 H 0 0 0 0 0 0 3.4094 10.8897 0.0845 H 0 0 0 0 0 0 2.2855 13.5042 0.0378 H 0 0 0 0 0 0 2.6589 13.0503 1.6947 H 0 0 0 0 0 0 5.0277 12.5384 1.0131 H 0 0 0 0 0 0 4.6422 12.9565 -0.6397 H 0 0 0 0 0 0 4.0906 15.3012 0.1007 H 0 0 0 0 0 0 4.5410 14.8840 1.7317 H 0 0 0 0 0 0 6.3022 15.4040 -1.8237 H 0 0 0 0 0 0 9.2824 15.3778 1.1079 H 0 0 0 0 0 0 0.3116 11.5850 0.6932 N 0 3 0 0 0 0 -0.6079 11.1690 0.7116 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 54 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 30 31 1 0 0 0 44 54 1 0 0 0 54 55 1 0 0 0 M CHG 3 14 1 15 -1 54 1 M END > ZINC03951910 > 63.6368 > 0.00013136 > 1 $$$$ ZINC03951910 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0166 -1.4751 -3.8424 C 0 0 0 0 0 0 0.0504 -0.1834 -4.4029 C 0 0 0 0 0 0 0.2280 0.9381 -3.5676 C 0 0 0 0 0 0 0.3396 0.7590 -2.1733 C 0 0 0 0 0 0 0.2771 -0.5314 -1.6104 C 0 0 0 0 0 0 0.0963 -1.6499 -2.4483 C 0 0 0 0 0 0 0.5555 2.1883 -1.1141 S 0 0 0 0 0 0 1.1916 3.2630 -1.8995 O 0 0 0 0 0 0 1.1398 1.7771 0.1737 O 0 0 0 0 0 0 -1.1166 2.7849 -0.7350 C 0 0 0 0 0 0 -1.4789 4.1377 -0.5707 C 0 0 0 0 0 0 -2.7639 4.2297 -0.1921 N 0 0 0 0 0 0 -3.2251 2.8864 -0.0917 O 0 0 0 0 0 0 -2.1735 2.0372 -0.4139 N 0 3 0 0 0 0 -2.2400 0.7547 -0.4067 O 0 5 0 0 0 0 -0.5810 5.1674 -0.7366 O 0 0 0 0 0 0 -1.0136 6.4657 -0.3702 C 0 0 0 0 0 0 0.2162 7.3787 -0.4796 C 0 0 0 0 0 0 -0.0522 8.8340 -0.0659 C 0 0 0 0 0 0 1.1796 9.6450 -0.1325 N 0 0 0 0 0 0 1.3272 10.9177 0.2690 C 0 0 0 0 0 0 2.5317 11.5064 0.1509 N 0 0 0 0 0 0 2.8785 12.8871 0.5435 C 0 0 0 0 0 0 4.3733 13.2044 0.3219 C 0 0 0 0 0 0 4.7498 14.6460 0.7245 C 0 0 0 0 0 0 6.1956 14.9612 0.4594 C 0 0 0 0 0 0 6.8285 15.4160 -0.6749 C 0 0 0 0 0 0 8.1581 15.5617 -0.3657 N 0 0 0 0 0 0 8.8786 15.8981 -1.0023 H 0 0 0 0 0 0 8.3732 15.2155 0.9081 C 0 0 0 0 0 0 -0.1559 -2.3357 -4.4822 H 0 0 0 0 0 0 -0.0332 -0.0570 -5.4731 H 0 0 0 0 0 0 0.2894 1.9290 -3.9930 H 0 0 0 0 0 0 0.3537 -0.6570 -0.5394 H 0 0 0 0 0 0 0.0391 -2.6409 -2.0202 H 0 0 0 0 0 0 -1.8111 6.8027 -1.0347 H 0 0 0 0 0 0 -1.3968 6.4681 0.6520 H 0 0 0 0 0 0 1.0119 6.9623 0.1408 H 0 0 0 0 0 0 0.5824 7.3470 -1.5072 H 0 0 0 0 0 0 -0.8114 9.2749 -0.7140 H 0 0 0 0 0 0 -0.4399 8.8593 0.9537 H 0 0 0 0 0 0 1.9695 9.1588 -0.5384 H 0 0 0 0 0 0 0.3592 12.5444 1.0878 H 0 0 0 0 0 0 3.2838 10.9640 -0.2546 H 0 0 0 0 0 0 2.2596 13.5780 -0.0317 H 0 0 0 0 0 0 2.6209 13.0250 1.5949 H 0 0 0 0 0 0 4.9860 12.5008 0.8880 H 0 0 0 0 0 0 4.6217 13.0529 -0.7300 H 0 0 0 0 0 0 4.1352 15.3588 0.1716 H 0 0 0 0 0 0 4.5325 14.8126 1.7809 H 0 0 0 0 0 0 6.4385 15.6565 -1.6600 H 0 0 0 0 0 0 9.3197 15.2386 1.4299 H 0 0 0 0 0 0 0.2886 11.5860 0.7809 N 0 3 0 0 0 0 -0.6183 11.1470 0.8673 H 0 0 0 0 0 0 7.1855 14.8499 1.4111 N 0 3 0 0 0 0 7.0499 14.5601 2.3760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 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 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 53 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 55 2 0 0 0 43 53 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 4 14 1 15 -1 53 1 55 1 M END > ZINC03951910 > 147.791 > 0.000114626 > 1 $$$$ ZINC03952614 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -10.5207 -2.5639 0.1035 C 0 0 0 0 0 0 -9.2537 -2.7735 -0.4946 O 0 0 0 0 0 0 -8.6434 -3.9494 -0.3313 C 0 0 0 0 0 0 -9.0851 -4.9140 0.2921 O 0 0 0 0 0 0 -7.2643 -4.0104 -0.9891 C 0 0 0 0 0 0 -6.1019 -3.3862 -0.1668 C 0 0 1 0 0 0 -4.7040 -3.8231 -0.6047 C 0 0 0 0 0 0 -3.9173 -2.5694 -0.4118 C 0 0 0 0 0 0 -4.6778 -1.5687 -0.5100 N 0 0 0 0 0 0 -6.0193 -2.0218 -0.6213 O 0 0 0 0 0 0 -2.4764 -2.4804 -0.0575 C 0 0 0 0 0 0 -1.6705 -3.6386 0.0185 C 0 0 0 0 0 0 -0.3246 -3.5402 0.4228 C 0 0 0 0 0 0 0.2305 -2.2866 0.7493 C 0 0 0 0 0 0 -0.5637 -1.1209 0.6712 C 0 0 0 0 0 0 -1.9115 -1.2226 0.2612 C 0 0 0 0 0 0 -0.0089 0.1819 1.0317 C 0 0 0 0 0 0 1.2032 0.5409 0.6087 N 0 0 0 0 0 0 -6.2772 -3.3985 1.3954 C 0 0 0 0 0 0 -6.4007 -2.3168 1.9708 O 0 0 0 0 0 0 -6.1849 -4.5512 2.1134 N 0 0 0 0 0 0 -6.1877 -5.9329 1.6086 C 0 0 0 0 0 0 -4.8565 -6.6628 1.8996 C 0 0 0 0 0 0 -4.2622 -6.4007 3.3045 C 0 0 0 0 0 0 -4.5221 -4.9775 3.8331 C 0 0 0 0 0 0 -5.9604 -4.5208 3.5638 C 0 0 0 0 0 0 -2.4418 -6.6909 3.2944 S 0 0 0 0 0 0 -1.9038 -6.0342 2.0900 O 0 0 0 0 0 0 -1.9254 -6.3076 4.6146 O 0 0 0 0 0 0 -2.2666 -8.4621 3.0915 C 0 0 0 0 0 0 -2.2951 -9.2941 4.2277 C 0 0 0 0 0 0 -2.2013 -10.6916 4.0703 C 0 0 0 0 0 0 -2.0876 -11.2487 2.7802 C 0 0 0 0 0 0 -2.0677 -10.4126 1.6450 C 0 0 0 0 0 0 -2.1610 -9.0145 1.7992 C 0 0 0 0 0 0 -10.8783 -1.5602 -0.1257 H 0 0 0 0 0 0 -11.2521 -3.2811 -0.2713 H 0 0 0 0 0 0 -10.4587 -2.6641 1.1880 H 0 0 0 0 0 0 -7.3347 -3.5054 -1.9525 H 0 0 0 0 0 0 -7.0536 -5.0516 -1.2243 H 0 0 0 0 0 0 -4.6778 -4.1102 -1.6560 H 0 0 0 0 0 0 -4.3020 -4.6318 -0.0093 H 0 0 0 0 0 0 -2.0698 -4.6178 -0.2033 H 0 0 0 0 0 0 0.2708 -4.4402 0.5068 H 0 0 0 0 0 0 1.2578 -2.2371 1.0849 H 0 0 0 0 0 0 -2.5247 -0.3324 0.2005 H 0 0 0 0 0 0 -0.3884 1.9464 2.0483 H 0 0 0 0 0 0 1.6972 -0.0812 -0.0178 H 0 0 0 0 0 0 1.6376 1.4194 0.8477 H 0 0 0 0 0 0 -7.0059 -6.4616 2.1012 H 0 0 0 0 0 0 -6.4127 -6.0034 0.5488 H 0 0 0 0 0 0 -4.1313 -6.3831 1.1418 H 0 0 0 0 0 0 -4.9932 -7.7360 1.7585 H 0 0 0 0 0 0 -4.6875 -7.1090 4.0162 H 0 0 0 0 0 0 -3.8299 -4.2778 3.3613 H 0 0 0 0 0 0 -4.3058 -4.9348 4.9019 H 0 0 0 0 0 0 -6.1224 -3.5378 4.0100 H 0 0 0 0 0 0 -6.6718 -5.1813 4.0619 H 0 0 0 0 0 0 -2.3816 -8.8558 5.2121 H 0 0 0 0 0 0 -2.2150 -11.3363 4.9382 H 0 0 0 0 0 0 -2.0139 -12.3212 2.6619 H 0 0 0 0 0 0 -1.9793 -10.8462 0.6587 H 0 0 0 0 0 0 -2.1462 -8.3656 0.9362 H 0 0 0 0 0 0 -0.7105 1.0268 1.7879 N 0 3 0 0 0 0 -1.6070 0.7201 2.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 64 2 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 47 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03952614 > 6_R_10_19_5_7 > 4.66259 > 7.13246e-05 > 1 > 6_R_10_19_5_7 $$$$ ZINC03954689 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.5871 0.8835 3.2315 C 0 0 0 0 0 0 1.9472 1.1256 1.8922 C 0 0 0 0 0 0 1.0989 0.7113 0.8476 C 0 0 0 0 0 0 -0.1140 0.0506 1.1387 C 0 0 0 0 0 0 -0.4711 -0.1920 2.4828 C 0 0 0 0 0 0 0.3787 0.2237 3.5259 C 0 0 0 0 0 0 -1.0326 -0.3853 0.0117 C 0 0 0 0 0 0 -0.4391 -1.9486 -0.7608 S 0 0 0 0 0 0 0.8074 -1.6814 -1.4906 O 0 0 0 0 0 0 -0.5092 -3.0225 0.2377 O 0 0 0 0 0 0 -1.6508 -2.3048 -1.9171 N 0 0 0 0 0 0 -2.1102 -1.4186 -2.9022 C 0 0 0 0 0 0 -1.3287 -0.4910 -3.5015 C 0 0 0 0 0 0 -1.8816 0.4171 -4.4797 C 0 0 0 0 0 0 -3.1917 0.3334 -4.7587 C 0 0 0 0 0 0 -4.0209 -0.6155 -4.1302 N 0 0 0 0 0 0 -3.5350 -1.5254 -3.2347 C 0 0 0 0 0 0 -4.2798 -2.3263 -2.6628 O 0 0 0 0 0 0 -5.4510 -0.6166 -4.4852 C 0 0 0 0 0 0 -6.2548 0.3599 -3.6181 C 0 0 0 0 0 0 -7.1660 1.0213 -4.1071 O 0 0 0 0 0 0 -5.9136 0.4487 -2.3280 N 0 0 0 0 0 0 -6.3480 1.4330 -1.3470 C 0 0 1 0 0 0 -6.6041 2.3625 -1.8594 H 0 0 0 0 0 0 -7.5785 0.9361 -0.5536 C 0 0 0 0 0 0 -8.8697 0.8578 -1.3539 C 0 0 0 0 0 0 -9.6796 2.0041 -1.5028 C 0 0 0 0 0 0 -10.8474 1.9478 -2.2873 C 0 0 0 0 0 0 -11.2056 0.7503 -2.9377 C 0 0 0 0 0 0 -10.4012 -0.4019 -2.7917 C 0 0 0 0 0 0 -9.2440 -0.3497 -1.9837 C 0 0 0 0 0 0 -10.7488 -1.6329 -3.4946 C 0 0 0 0 0 0 -11.0748 -1.5968 -4.7863 N 0 0 0 0 0 0 -5.1472 1.7216 -0.4423 C 0 0 0 0 0 0 -4.2358 0.9080 -0.2702 O 0 0 0 0 0 0 2.2416 1.1968 4.0321 H 0 0 0 0 0 0 2.8791 1.6231 1.6655 H 0 0 0 0 0 0 1.3950 0.8920 -0.1763 H 0 0 0 0 0 0 -1.3899 -0.7057 2.7258 H 0 0 0 0 0 0 0.1074 0.0306 4.5537 H 0 0 0 0 0 0 -1.0726 0.3860 -0.7530 H 0 0 0 0 0 0 -2.0421 -0.5487 0.3818 H 0 0 0 0 0 0 -2.3714 -2.9351 -1.5624 H 0 0 0 0 0 0 -0.2766 -0.4120 -3.2679 H 0 0 0 0 0 0 -1.2515 1.1456 -4.9729 H 0 0 0 0 0 0 -3.6837 0.9772 -5.4751 H 0 0 0 0 0 0 -5.5689 -0.3344 -5.5323 H 0 0 0 0 0 0 -5.8926 -1.6111 -4.4053 H 0 0 0 0 0 0 -5.1618 -0.1411 -1.9936 H 0 0 0 0 0 0 -7.3666 -0.0393 -0.1122 H 0 0 0 0 0 0 -7.7551 1.6022 0.2930 H 0 0 0 0 0 0 -9.4052 2.9359 -1.0274 H 0 0 0 0 0 0 -11.4616 2.8315 -2.3990 H 0 0 0 0 0 0 -12.1021 0.7259 -3.5424 H 0 0 0 0 0 0 -8.6070 -1.2187 -1.8891 H 0 0 0 0 0 0 -10.9543 -3.6826 -3.2995 H 0 0 0 0 0 0 -10.9794 -0.7124 -5.2707 H 0 0 0 0 0 0 -11.3511 -2.4066 -5.3199 H 0 0 0 0 0 0 -5.1724 2.7115 0.0133 H 0 0 0 0 0 0 -10.7401 -2.8027 -2.8552 N 0 3 0 0 0 0 -10.5584 -2.8019 -1.8598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 60 2 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 56 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03954689 > 23_S_22_34_25_24 > -53.2829 > 0.000104296 > 1 > 23_S_22_34_25_24 $$$$ ZINC03954872 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 7.6920 -3.8606 9.7126 C 0 0 0 0 0 0 8.7439 -3.2885 8.7445 C 0 0 2 0 0 0 9.0329 -2.3000 9.1075 H 0 0 0 0 0 0 8.2356 -3.1161 7.3038 C 0 0 0 0 0 0 8.5413 -3.9154 6.4141 O 0 0 0 0 0 0 7.3483 -1.8912 7.0063 C 0 0 2 0 0 0 7.7342 -1.0268 7.5479 H 0 0 0 0 0 0 5.8607 -2.1232 7.3803 C 0 0 0 0 0 0 5.1748 -1.8923 6.0677 C 0 0 0 0 0 0 3.8032 -1.9812 5.7816 C 0 0 0 0 0 0 3.3866 -1.7567 4.4511 C 0 0 0 0 0 0 4.3261 -1.4480 3.4336 C 0 0 0 0 0 0 5.7095 -1.3782 3.7526 C 0 0 0 0 0 0 6.1047 -1.5933 5.0839 C 0 0 0 0 0 0 7.3504 -1.5721 5.5733 N 0 0 0 0 0 0 3.8173 -1.2615 2.1190 N 0 0 0 0 0 0 4.3683 -0.6073 1.0814 C 0 0 0 0 0 0 5.4479 -0.0114 1.1264 O 0 0 0 0 0 0 3.5613 -0.5885 -0.2318 C 0 0 1 0 0 0 3.4471 -1.6192 -0.5749 H 0 0 0 0 0 0 2.2370 0.0438 0.0685 C 0 0 0 0 0 0 1.0514 -0.7262 0.0061 C 0 0 0 0 0 0 -0.2077 -0.1631 0.2895 C 0 0 0 0 0 0 -0.3082 1.1940 0.6409 C 0 0 0 0 0 0 0.8531 1.9834 0.7019 C 0 0 0 0 0 0 2.1079 1.4130 0.4145 C 0 0 0 0 0 0 4.2695 0.2146 -1.2177 N 0 0 0 0 0 0 4.5182 -0.1511 -2.4742 C 0 0 0 0 0 0 3.9773 -1.1099 -3.0205 O 0 0 0 0 0 0 5.4570 0.7369 -3.2431 C 0 0 0 0 0 0 6.4724 1.4761 -2.5918 C 0 0 0 0 0 0 7.3552 2.2811 -3.3376 C 0 0 0 0 0 0 7.2415 2.3474 -4.7392 C 0 0 0 0 0 0 6.2459 1.5980 -5.4007 C 0 0 0 0 0 0 5.3605 0.7957 -4.6504 C 0 0 0 0 0 0 6.1127 1.6566 -6.9053 C 0 0 0 0 0 0 9.9332 -4.1360 8.7370 N 0 0 0 0 0 0 10.9453 -4.0571 9.6058 C 0 0 0 0 0 0 10.9540 -3.2658 10.5437 O 0 0 0 0 0 0 12.1165 -5.0029 9.3864 C 0 0 0 0 0 0 7.3223 -4.8294 9.3745 H 0 0 0 0 0 0 8.1122 -3.9956 10.7102 H 0 0 0 0 0 0 6.8388 -3.1915 9.8192 H 0 0 0 0 0 0 5.5139 -1.4092 8.1277 H 0 0 0 0 0 0 5.6502 -3.1354 7.7288 H 0 0 0 0 0 0 3.0885 -2.2204 6.5554 H 0 0 0 0 0 0 2.3327 -1.8216 4.2216 H 0 0 0 0 0 0 6.4603 -1.1648 3.0072 H 0 0 0 0 0 0 8.0240 -2.1155 5.0445 H 0 0 0 0 0 0 2.8739 -1.5825 1.9632 H 0 0 0 0 0 0 1.0999 -1.7701 -0.2712 H 0 0 0 0 0 0 -1.0990 -0.7725 0.2352 H 0 0 0 0 0 0 -1.2731 1.6284 0.8618 H 0 0 0 0 0 0 0.7815 3.0271 0.9737 H 0 0 0 0 0 0 2.9870 2.0387 0.4766 H 0 0 0 0 0 0 4.8092 0.9693 -0.8230 H 0 0 0 0 0 0 6.5988 1.4207 -1.5185 H 0 0 0 0 0 0 8.1313 2.8370 -2.8284 H 0 0 0 0 0 0 7.9407 2.9615 -5.2902 H 0 0 0 0 0 0 4.6027 0.1997 -5.1423 H 0 0 0 0 0 0 7.0628 1.9444 -7.3595 H 0 0 0 0 0 0 5.8559 0.6694 -7.2946 H 0 0 0 0 0 0 5.3231 3.5324 -6.8836 H 0 0 0 0 0 0 4.9558 2.6838 -8.2566 H 0 0 0 0 0 0 10.0059 -4.7661 7.9493 H 0 0 0 0 0 0 12.5740 -4.8275 8.4129 H 0 0 0 0 0 0 12.8768 -4.8482 10.1527 H 0 0 0 0 0 0 11.7861 -6.0401 9.4401 H 0 0 0 0 0 0 5.0665 2.6290 -7.2547 N 0 3 0 0 0 0 4.1988 2.3377 -6.8274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 63 69 1 0 0 0 64 69 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03954872 > 2_R_37_4_1_3 > 6_S_15_4_8_7 > 19_R_27_17_21_20 > -10.9397 > 8.62179e-05 > 1 > 2_R_37_4_1_3 > 6_S_15_4_8_7 > 19_R_27_17_21_20 $$$$ ZINC03955054 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 5.1098 4.7635 -2.6786 C 0 0 0 0 0 0 4.2156 4.6522 -3.7612 C 0 0 0 0 0 0 3.0396 3.8878 -3.6281 C 0 0 0 0 0 0 2.7541 3.2350 -2.4110 C 0 0 0 0 0 0 3.6524 3.3467 -1.3295 C 0 0 0 0 0 0 4.8287 4.1098 -1.4631 C 0 0 0 0 0 0 1.4909 2.4068 -2.2698 C 0 0 0 0 0 0 1.6757 1.0754 -2.7293 O 0 0 0 0 0 0 2.1157 0.1249 -1.8788 C 0 0 0 0 0 0 2.3420 0.3097 -0.6816 O 0 0 0 0 0 0 2.3520 -1.2285 -2.5894 C 0 0 2 0 0 0 2.8123 -0.9460 -3.5357 H 0 0 0 0 0 0 0.9766 -1.8354 -2.9432 C 0 0 0 0 0 0 0.1755 -2.1430 -2.0609 O 0 0 0 0 0 0 0.7253 -2.0128 -4.2547 N 0 0 0 0 0 0 -0.4025 -2.6901 -4.9031 C 0 0 0 0 0 0 -1.1529 -3.7112 -4.0566 C 0 0 0 0 0 0 -0.5120 -4.9057 -3.6631 C 0 0 0 0 0 0 -1.1590 -5.8049 -2.7947 C 0 0 0 0 0 0 -2.4587 -5.5090 -2.3309 C 0 0 0 0 0 0 -3.1107 -4.3250 -2.7281 C 0 0 0 0 0 0 -2.4573 -3.4308 -3.5969 C 0 0 0 0 0 0 -3.1202 -6.3833 -1.3949 N 0 0 0 0 0 0 -3.2447 -7.7114 -1.5838 C 0 0 0 0 0 0 -2.8794 -8.3105 -2.7211 N 0 0 0 0 0 0 3.3619 -2.2359 -1.9127 C 0 0 0 0 0 0 2.8902 -2.7944 -0.5329 C 0 0 0 0 0 0 3.9309 -3.7737 0.0512 C 0 0 0 0 0 0 5.2768 -3.0470 0.2457 C 0 0 0 0 0 0 5.7802 -2.5376 -1.1195 C 0 0 0 0 0 0 4.7511 -1.5532 -1.7119 C 0 0 0 0 0 0 5.9743 -3.7253 -2.0807 C 0 0 0 0 0 0 4.6241 -4.4427 -2.2681 C 0 0 0 0 0 0 4.1189 -4.9653 -0.9087 C 0 0 0 0 0 0 3.5921 -3.4585 -2.8571 C 0 0 0 0 0 0 6.0119 5.3500 -2.7802 H 0 0 0 0 0 0 4.4328 5.1540 -4.6933 H 0 0 0 0 0 0 2.3577 3.8030 -4.4616 H 0 0 0 0 0 0 3.4424 2.8407 -0.3972 H 0 0 0 0 0 0 5.5155 4.1929 -0.6329 H 0 0 0 0 0 0 0.7036 2.8680 -2.8661 H 0 0 0 0 0 0 1.1424 2.4282 -1.2357 H 0 0 0 0 0 0 1.4410 -1.6778 -4.8814 H 0 0 0 0 0 0 -1.0980 -1.9246 -5.2501 H 0 0 0 0 0 0 -0.0330 -3.1903 -5.7989 H 0 0 0 0 0 0 0.5000 -5.1034 -3.9878 H 0 0 0 0 0 0 -0.6284 -6.6849 -2.4600 H 0 0 0 0 0 0 -4.0975 -4.0761 -2.3643 H 0 0 0 0 0 0 -2.9420 -2.5048 -3.8733 H 0 0 0 0 0 0 -3.7161 -5.9554 -0.6999 H 0 0 0 0 0 0 -3.9078 -9.4577 -0.7122 H 0 0 0 0 0 0 -2.5145 -7.7428 -3.4779 H 0 0 0 0 0 0 -2.9573 -9.3040 -2.8853 H 0 0 0 0 0 0 2.7245 -1.9905 0.1834 H 0 0 0 0 0 0 1.9350 -3.3102 -0.6262 H 0 0 0 0 0 0 3.5779 -4.1389 1.0164 H 0 0 0 0 0 0 6.0103 -3.7190 0.6934 H 0 0 0 0 0 0 5.1599 -2.2140 0.9407 H 0 0 0 0 0 0 6.7331 -2.0243 -0.9830 H 0 0 0 0 0 0 5.1226 -1.1607 -2.6595 H 0 0 0 0 0 0 4.6762 -0.6957 -1.0429 H 0 0 0 0 0 0 6.3585 -3.3775 -3.0406 H 0 0 0 0 0 0 6.7201 -4.4154 -1.6836 H 0 0 0 0 0 0 4.7564 -5.2826 -2.9511 H 0 0 0 0 0 0 4.8296 -5.6791 -0.4896 H 0 0 0 0 0 0 3.1784 -5.5032 -1.0328 H 0 0 0 0 0 0 2.6609 -3.9995 -3.0270 H 0 0 0 0 0 0 3.9314 -3.1201 -3.8370 H 0 0 0 0 0 0 -3.7668 -8.4619 -0.6119 N 0 3 0 0 0 0 -3.9883 -8.0684 0.2945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 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 13 1 0 0 0 11 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 69 2 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 51 69 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC03955054 > 11_S_9_13_26_12 > 40.3932 > 6.24835e-05 > 1 > 11_S_9_13_26_12 $$$$ ZINC03955338 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 3.1030 14.7049 -0.8489 C 0 0 0 0 0 0 1.6496 14.2987 -1.1484 C 0 0 0 0 0 0 1.5212 13.8365 -2.6077 C 0 0 0 0 0 0 1.1315 13.2023 -0.1881 C 0 0 0 0 0 0 1.0576 13.5753 1.3137 C 0 0 1 0 0 0 2.0547 13.8485 1.6640 H 0 0 0 0 0 0 0.1169 14.7378 1.6534 C 0 0 0 0 0 0 -1.0332 14.5077 2.0291 O 0 0 0 0 0 0 0.5920 15.9775 1.5355 N 0 0 0 0 0 0 -0.1949 17.1666 1.8213 C 0 0 0 0 0 0 0.6148 18.3795 1.6630 C 0 0 0 0 0 0 1.2631 19.3254 1.5354 N 0 0 0 0 0 0 0.6170 12.4271 2.0936 N 0 0 0 0 0 0 1.3927 11.4426 2.5519 C 0 0 0 0 0 0 2.5991 11.3814 2.3316 O 0 0 0 0 0 0 0.7146 10.4364 3.4382 C 0 0 0 0 0 0 1.4474 9.8067 4.4669 C 0 0 0 0 0 0 0.8399 8.8438 5.2954 C 0 0 0 0 0 0 -0.5113 8.4936 5.1021 C 0 0 0 0 0 0 -1.2445 9.1048 4.0624 C 0 0 0 0 0 0 -0.6359 10.0692 3.2349 C 0 0 0 0 0 0 -1.0672 7.5559 5.8909 N 0 0 0 0 0 0 -2.2661 7.5010 6.5722 C 0 0 0 0 0 0 -2.6636 6.4125 7.2374 N 0 0 0 0 0 0 -3.9039 6.5990 7.8640 C 0 0 0 0 0 0 -4.4386 7.8448 7.6592 C 0 0 0 0 0 0 -3.3954 8.8465 6.6840 S 0 0 0 0 0 0 -4.4957 5.4433 8.6130 C 0 0 0 0 0 0 -3.7394 3.0778 8.9574 C 0 0 0 0 0 0 -3.0269 1.8811 8.2744 C 0 0 0 0 0 0 -3.9410 2.5854 6.0818 C 0 0 0 0 0 0 -4.6638 3.7716 6.7666 C 0 0 0 0 0 0 3.2174 15.1387 0.1435 H 0 0 0 0 0 0 3.7756 13.8483 -0.9143 H 0 0 0 0 0 0 3.4562 15.4506 -1.5628 H 0 0 0 0 0 0 1.0212 15.1844 -1.0514 H 0 0 0 0 0 0 0.4883 13.5924 -2.8587 H 0 0 0 0 0 0 1.8458 14.6151 -3.2994 H 0 0 0 0 0 0 2.1277 12.9508 -2.8017 H 0 0 0 0 0 0 1.7618 12.3190 -0.3039 H 0 0 0 0 0 0 0.1356 12.8962 -0.5131 H 0 0 0 0 0 0 1.5409 16.1160 1.2176 H 0 0 0 0 0 0 -1.0481 17.2328 1.1449 H 0 0 0 0 0 0 -0.5759 17.1416 2.8431 H 0 0 0 0 0 0 -0.3453 12.4789 2.3985 H 0 0 0 0 0 0 2.4865 10.0670 4.6187 H 0 0 0 0 0 0 1.4299 8.3880 6.0770 H 0 0 0 0 0 0 -2.2742 8.8363 3.8797 H 0 0 0 0 0 0 -1.2102 10.5138 2.4347 H 0 0 0 0 0 0 -0.3698 6.9303 6.2597 H 0 0 0 0 0 0 -5.3690 8.2670 8.0187 H 0 0 0 0 0 0 -5.5871 5.4583 8.5869 H 0 0 0 0 0 0 -4.2067 5.5191 9.6633 H 0 0 0 0 0 0 -3.1381 3.4196 9.8034 H 0 0 0 0 0 0 -4.7003 2.7626 9.3705 H 0 0 0 0 0 0 -2.9697 1.0330 8.9606 H 0 0 0 0 0 0 -1.9944 2.1494 8.0381 H 0 0 0 0 0 0 -4.5213 2.2315 5.2266 H 0 0 0 0 0 0 -2.9804 2.9170 5.6802 H 0 0 0 0 0 0 -5.6929 3.4982 7.0100 H 0 0 0 0 0 0 -4.7281 4.6068 6.0644 H 0 0 0 0 0 0 -3.9533 4.2003 8.0045 N 0 3 0 0 0 0 -3.0452 4.5603 7.7091 H 0 0 0 0 0 0 -3.7117 1.4594 7.0241 N 0 3 0 0 0 0 -4.5937 1.0112 7.2467 H 0 0 0 0 0 0 -3.1437 0.7562 6.5602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 62 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 64 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC03955338 > 5_S_13_7_4_6 > 29.0652 > 7.71352e-05 > 1 > 5_S_13_7_4_6 $$$$ ZINC03959072 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.4027 5.3003 3.7647 C 0 0 0 0 0 0 -0.3516 3.9033 3.5202 O 0 0 0 0 0 0 -1.0174 3.4037 2.4217 C 0 0 0 0 0 0 -1.9975 4.1381 1.7088 C 0 0 0 0 0 0 -2.6462 3.5648 0.5967 C 0 0 0 0 0 0 -2.3114 2.2667 0.1917 C 0 0 0 0 0 0 -1.3448 1.5203 0.8917 C 0 0 0 0 0 0 -0.6946 2.0857 2.0181 C 0 0 0 0 0 0 0.2587 1.4224 2.7622 O 0 0 0 0 0 0 0.6479 0.1164 2.3632 C 0 0 0 0 0 0 -2.9733 1.7410 -0.9333 N 0 0 0 0 0 0 -2.7335 0.8125 -1.2520 H 0 0 0 0 0 0 -3.8953 2.4027 -1.6552 C 0 0 0 0 0 0 -4.3804 1.8543 -2.6403 O 0 0 0 0 0 0 -4.2535 3.6632 -1.2498 N 0 0 0 0 0 0 -3.7035 4.2996 -0.1747 C 0 0 0 0 0 0 -4.0556 5.4265 0.2006 O 0 0 0 0 0 0 -5.2698 4.3848 -2.0626 C 0 0 0 0 0 0 -6.7362 3.8970 -1.8794 C 0 0 0 0 0 0 -7.4187 4.1826 -0.5357 C 0 0 0 0 0 0 -8.4276 3.5596 -0.2210 O 0 0 0 0 0 0 -6.9083 5.1295 0.2641 N 0 0 0 0 0 0 -7.4595 5.4802 1.5676 C 0 0 0 0 0 0 -8.6815 6.4047 1.4189 C 0 0 0 0 0 0 -9.2336 6.8246 2.7911 C 0 0 0 0 0 0 -6.9881 6.5996 3.7938 C 0 0 0 0 0 0 -6.3986 6.1726 2.4367 C 0 0 0 0 0 0 -8.6922 7.9872 4.9212 C 0 0 0 0 0 0 -9.5956 9.1869 4.7119 C 0 0 0 0 0 0 -9.0346 10.4544 4.4407 C 0 0 0 0 0 0 -9.8726 11.5658 4.2272 C 0 0 0 0 0 0 -11.2709 11.4166 4.2870 C 0 0 0 0 0 0 -11.8336 10.1570 4.5662 C 0 0 0 0 0 0 -10.9990 9.0436 4.7809 C 0 0 0 0 0 0 -1.3984 5.6121 4.0811 H 0 0 0 0 0 0 0.2903 5.5481 4.5688 H 0 0 0 0 0 0 -0.1047 5.8730 2.8852 H 0 0 0 0 0 0 -2.2660 5.1406 2.0037 H 0 0 0 0 0 0 -1.1134 0.5208 0.5565 H 0 0 0 0 0 0 -0.1897 -0.5809 2.4070 H 0 0 0 0 0 0 1.0699 0.1150 1.3573 H 0 0 0 0 0 0 1.4171 -0.2515 3.0423 H 0 0 0 0 0 0 -5.2245 5.4660 -1.9246 H 0 0 0 0 0 0 -5.0090 4.2668 -3.1166 H 0 0 0 0 0 0 -7.3557 4.3628 -2.6466 H 0 0 0 0 0 0 -6.8053 2.8252 -2.0714 H 0 0 0 0 0 0 -6.0343 5.5584 -0.0236 H 0 0 0 0 0 0 -7.7679 4.5595 2.0706 H 0 0 0 0 0 0 -8.4179 7.2879 0.8344 H 0 0 0 0 0 0 -9.4675 5.8960 0.8563 H 0 0 0 0 0 0 -9.6341 5.9521 3.3111 H 0 0 0 0 0 0 -10.0715 7.5051 2.6330 H 0 0 0 0 0 0 -7.2605 5.7147 4.3729 H 0 0 0 0 0 0 -6.2202 7.1234 4.3660 H 0 0 0 0 0 0 -5.5563 5.4974 2.6011 H 0 0 0 0 0 0 -5.9914 7.0411 1.9152 H 0 0 0 0 0 0 -9.2166 7.2016 5.4690 H 0 0 0 0 0 0 -7.8633 8.3048 5.5568 H 0 0 0 0 0 0 -7.9637 10.5971 4.4027 H 0 0 0 0 0 0 -9.4470 12.5394 4.0245 H 0 0 0 0 0 0 -11.9135 12.2721 4.1281 H 0 0 0 0 0 0 -12.9087 10.0507 4.6213 H 0 0 0 0 0 0 -11.4529 8.0872 5.0016 H 0 0 0 0 0 0 -8.1820 7.4725 3.6248 N 0 3 0 0 0 0 -7.8820 8.2936 3.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 64 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 64 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 64 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03959072 > 27.6905 > 9.36219e-05 > 1 $$$$ ZINC03959444 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.9677 1.8721 -4.1964 C 0 0 0 0 0 0 -2.1329 3.0154 -4.3233 O 0 0 0 0 0 0 -0.8182 2.9037 -3.9275 C 0 0 0 0 0 0 -0.0147 4.0501 -4.0645 C 0 0 0 0 0 0 1.3336 4.0372 -3.6659 C 0 0 0 0 0 0 1.9145 2.8664 -3.1296 C 0 0 0 0 0 0 1.1102 1.7111 -2.9845 C 0 0 0 0 0 0 -0.2397 1.7302 -3.3865 C 0 0 0 0 0 0 1.6030 0.5737 -2.4410 F 0 0 0 0 0 0 3.3656 2.9090 -2.6554 C 0 0 1 0 0 0 3.9144 3.5644 -3.3340 H 0 0 0 0 0 0 3.3839 3.5334 -1.2452 C 0 0 0 0 0 0 3.4753 2.8426 -0.2331 O 0 0 0 0 0 0 3.2602 4.8652 -1.1901 N 0 0 0 0 0 0 3.0287 5.6309 0.0274 C 0 0 0 0 0 0 1.8583 6.5944 -0.1266 C 0 0 0 0 0 0 2.1065 7.9831 -0.1469 C 0 0 0 0 0 0 1.0452 8.8971 -0.2908 C 0 0 0 0 0 0 -0.2789 8.4252 -0.4139 C 0 0 0 0 0 0 -0.5313 7.0359 -0.3950 C 0 0 0 0 0 0 0.5326 6.1085 -0.2525 C 0 0 0 0 0 0 0.3522 4.7427 -0.2392 O 0 0 0 0 0 0 -0.9713 4.2172 -0.1857 C 0 0 0 0 0 0 -0.9973 2.7037 -0.0838 C 0 0 0 0 0 0 0.1282 1.9796 0.3494 C 0 0 0 0 0 0 0.0494 0.5785 0.4054 C 0 0 0 0 0 0 -1.1620 -0.0376 0.0489 C 0 0 0 0 0 0 -2.2374 0.7710 -0.3524 C 0 0 0 0 0 0 -2.1607 2.1155 -0.4274 N 0 0 0 0 0 0 -1.3852 9.3677 -0.5634 C 0 0 0 0 0 0 -1.2939 10.3835 -1.4216 N 0 0 0 0 0 0 4.0108 1.6351 -2.6960 O 0 0 0 0 0 0 5.4146 1.6382 -2.4652 C 0 0 0 0 0 0 2.0626 5.1775 -3.7700 F 0 0 0 0 0 0 -3.0638 1.5614 -3.1556 H 0 0 0 0 0 0 -3.9665 2.1127 -4.5604 H 0 0 0 0 0 0 -2.5942 1.0362 -4.7896 H 0 0 0 0 0 0 -0.4418 4.9528 -4.4747 H 0 0 0 0 0 0 -0.8128 0.8268 -3.2453 H 0 0 0 0 0 0 3.1773 5.3458 -2.0751 H 0 0 0 0 0 0 3.9428 6.1698 0.2782 H 0 0 0 0 0 0 2.8196 4.9795 0.8791 H 0 0 0 0 0 0 3.1188 8.3519 -0.0481 H 0 0 0 0 0 0 1.2579 9.9581 -0.2898 H 0 0 0 0 0 0 -1.5496 6.6952 -0.5121 H 0 0 0 0 0 0 -1.5149 4.5030 -1.0879 H 0 0 0 0 0 0 -1.5045 4.6200 0.6765 H 0 0 0 0 0 0 1.0501 2.4758 0.6174 H 0 0 0 0 0 0 0.9013 -0.0098 0.7151 H 0 0 0 0 0 0 -1.2634 -1.1124 0.0822 H 0 0 0 0 0 0 -3.1810 0.3273 -0.6335 H 0 0 0 0 0 0 -3.3003 9.8297 0.0684 H 0 0 0 0 0 0 -0.4739 10.4448 -2.0117 H 0 0 0 0 0 0 -2.0192 11.0738 -1.5476 H 0 0 0 0 0 0 5.9308 2.2842 -3.1761 H 0 0 0 0 0 0 5.6711 1.9544 -1.4540 H 0 0 0 0 0 0 5.8004 0.6271 -2.5957 H 0 0 0 0 0 0 -2.4988 9.2223 0.1551 N 0 3 0 0 0 0 -2.5282 8.5011 0.8646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 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 44 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 1 0 0 0 30 58 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 52 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03959444 > 10_S_32_12_6_11 > -33.0816 > 8.93989e-05 > 1 > 10_S_32_12_6_11 $$$$ ZINC03959472 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 0.0097 4.6777 -4.2953 C 0 0 0 0 0 0 1.1596 3.6887 -4.4859 C 0 0 0 0 0 0 1.8982 3.6362 -3.2720 O 0 0 0 0 0 0 3.0666 2.8143 -3.2885 C 0 0 1 0 0 0 3.7002 3.1205 -4.1227 H 0 0 0 0 0 0 3.8576 2.9452 -1.9908 C 0 0 0 0 0 0 3.2022 3.2793 -0.7861 C 0 0 0 0 0 0 3.8972 3.2550 0.4387 C 0 0 0 0 0 0 5.2659 2.8927 0.4775 C 0 0 0 0 0 0 5.9239 2.5950 -0.7325 C 0 0 0 0 0 0 5.2292 2.6153 -1.9565 C 0 0 0 0 0 0 5.8749 2.2525 -3.0921 F 0 0 0 0 0 0 5.9950 2.7704 1.6410 O 0 0 0 0 0 0 5.4859 3.4273 2.7974 C 0 0 0 0 0 0 2.7119 1.3190 -3.4155 C 0 0 0 0 0 0 1.6628 0.8708 -2.9581 O 0 0 0 0 0 0 3.6603 0.5096 -3.9000 N 0 0 0 0 0 0 3.8250 -0.8660 -3.4376 C 0 0 0 0 0 0 4.6774 -0.9225 -2.1674 C 0 0 0 0 0 0 6.0634 -1.1468 -2.3217 C 0 0 0 0 0 0 6.9282 -1.1328 -1.2110 C 0 0 0 0 0 0 6.4093 -0.8840 0.0753 C 0 0 0 0 0 0 5.0247 -0.6879 0.2450 C 0 0 0 0 0 0 4.1485 -0.6971 -0.8641 C 0 0 0 0 0 0 2.8374 -0.4511 -0.6748 N 0 0 0 0 0 0 2.1379 -0.1729 0.5688 C 0 0 0 0 0 0 0.7108 0.2694 0.3343 C 0 0 0 0 0 0 -0.1772 -0.5582 -0.3844 C 0 0 0 0 0 0 -1.5021 -0.1410 -0.6168 C 0 0 0 0 0 0 -1.9437 1.1047 -0.1312 C 0 0 0 0 0 0 -1.0602 1.9334 0.5868 C 0 0 0 0 0 0 0.2650 1.5165 0.8197 C 0 0 0 0 0 0 7.2957 -0.8063 1.2286 C 0 0 0 0 0 0 8.1863 -1.7715 1.4559 N 0 0 0 0 0 0 -0.5894 4.7610 -5.2023 H 0 0 0 0 0 0 -0.6489 4.3558 -3.4881 H 0 0 0 0 0 0 0.3835 5.6711 -4.0472 H 0 0 0 0 0 0 1.8010 4.0176 -5.3047 H 0 0 0 0 0 0 0.7553 2.7117 -4.7529 H 0 0 0 0 0 0 2.1457 3.5121 -0.7992 H 0 0 0 0 0 0 3.3434 3.4902 1.3355 H 0 0 0 0 0 0 6.9689 2.3255 -0.7282 H 0 0 0 0 0 0 6.2376 3.4083 3.5866 H 0 0 0 0 0 0 5.2503 4.4737 2.5953 H 0 0 0 0 0 0 4.5953 2.9273 3.1803 H 0 0 0 0 0 0 4.4768 0.9650 -4.2827 H 0 0 0 0 0 0 4.2991 -1.4439 -4.2313 H 0 0 0 0 0 0 2.8614 -1.3494 -3.2620 H 0 0 0 0 0 0 6.4742 -1.3060 -3.3093 H 0 0 0 0 0 0 7.9898 -1.2773 -1.3618 H 0 0 0 0 0 0 4.6420 -0.5108 1.2396 H 0 0 0 0 0 0 2.2749 -0.1806 -1.4885 H 0 0 0 0 0 0 2.6630 0.6047 1.1242 H 0 0 0 0 0 0 2.1262 -1.0684 1.1920 H 0 0 0 0 0 0 0.1586 -1.5113 -0.7662 H 0 0 0 0 0 0 -2.1787 -0.7740 -1.1726 H 0 0 0 0 0 0 -2.9593 1.4259 -0.3133 H 0 0 0 0 0 0 -1.4004 2.8908 0.9544 H 0 0 0 0 0 0 0.9353 2.1631 1.3653 H 0 0 0 0 0 0 7.8010 0.3201 2.8887 H 0 0 0 0 0 0 8.1738 -2.5860 0.8553 H 0 0 0 0 0 0 8.8350 -1.7597 2.2282 H 0 0 0 0 0 0 7.2320 0.2323 2.0617 N 0 3 0 0 0 0 6.6448 1.0297 1.8119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 63 2 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 60 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03959472 > 4_S_3_15_6_5 > -17.5248 > 0.000117784 > 1 > 4_S_3_15_6_5 $$$$ ZINC03959476 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.7101 -0.1107 -5.4673 C 0 0 0 0 0 0 -3.5429 1.3438 -5.0274 C 0 0 0 0 0 0 -3.3975 1.3607 -3.6128 O 0 0 0 0 0 0 -3.2854 2.6550 -3.0146 C 0 0 1 0 0 0 -4.0839 3.2828 -3.4140 H 0 0 0 0 0 0 -3.4705 2.5921 -1.5007 C 0 0 0 0 0 0 -3.2792 1.3786 -0.8056 C 0 0 0 0 0 0 -3.4042 1.3271 0.5963 C 0 0 0 0 0 0 -3.7251 2.4953 1.3301 C 0 0 0 0 0 0 -3.9331 3.6992 0.6299 C 0 0 0 0 0 0 -3.8076 3.7532 -0.7704 C 0 0 0 0 0 0 -3.9948 4.9367 -1.4084 F 0 0 0 0 0 0 -3.8394 2.5449 2.7021 O 0 0 0 0 0 0 -3.6903 1.3320 3.4273 C 0 0 0 0 0 0 -1.9247 3.3168 -3.3351 C 0 0 0 0 0 0 -0.9690 2.6634 -3.7487 O 0 0 0 0 0 0 -1.8402 4.6349 -3.1237 N 0 0 0 0 0 0 -0.6101 5.4128 -3.1810 C 0 0 0 0 0 0 -0.6082 6.5383 -2.1491 C 0 0 0 0 0 0 -0.7117 7.8727 -2.5967 C 0 0 0 0 0 0 -0.7299 8.9392 -1.6764 C 0 0 0 0 0 0 -0.6510 8.6767 -0.2918 C 0 0 0 0 0 0 -0.5482 7.3453 0.1632 C 0 0 0 0 0 0 -0.5230 6.2750 -0.7556 C 0 0 0 0 0 0 -0.4219 5.0117 -0.3138 N 0 0 0 0 0 0 -0.2783 4.4371 1.0118 C 0 0 0 0 0 0 -0.0937 2.9298 0.9047 C 0 0 0 0 0 0 -0.0468 2.1194 2.0500 C 0 0 0 0 0 0 0.1183 0.7332 1.8814 C 0 0 0 0 0 0 0.2254 0.2187 0.5782 C 0 0 0 0 0 0 0.1701 1.1092 -0.5075 C 0 0 0 0 0 0 0.0137 2.4388 -0.3522 N 0 0 0 0 0 0 -0.6764 9.7722 0.6702 C 0 0 0 0 0 0 0.0775 10.8548 0.4790 N 0 0 0 0 0 0 -2.8367 -0.7022 -5.1915 H 0 0 0 0 0 0 -4.5836 -0.5640 -4.9985 H 0 0 0 0 0 0 -3.8340 -0.1811 -6.5480 H 0 0 0 0 0 0 -4.4191 1.9224 -5.3230 H 0 0 0 0 0 0 -2.6773 1.7774 -5.5287 H 0 0 0 0 0 0 -3.0137 0.4826 -1.3487 H 0 0 0 0 0 0 -3.2301 0.3794 1.0832 H 0 0 0 0 0 0 -4.1861 4.5945 1.1758 H 0 0 0 0 0 0 -4.4322 0.5918 3.1243 H 0 0 0 0 0 0 -2.6909 0.9132 3.3030 H 0 0 0 0 0 0 -3.8353 1.5268 4.4898 H 0 0 0 0 0 0 -2.6631 5.0771 -2.7355 H 0 0 0 0 0 0 -0.4932 5.8102 -4.1896 H 0 0 0 0 0 0 0.2623 4.7798 -3.0018 H 0 0 0 0 0 0 -0.7847 8.0802 -3.6557 H 0 0 0 0 0 0 -0.8240 9.9525 -2.0439 H 0 0 0 0 0 0 -0.4732 7.1440 1.2221 H 0 0 0 0 0 0 -0.3318 4.2264 -0.9679 H 0 0 0 0 0 0 -1.1647 4.6466 1.6116 H 0 0 0 0 0 0 0.5869 4.8655 1.5188 H 0 0 0 0 0 0 -0.1395 2.5445 3.0384 H 0 0 0 0 0 0 0.1588 0.0748 2.7368 H 0 0 0 0 0 0 0.3517 -0.8403 0.4072 H 0 0 0 0 0 0 0.2473 0.7483 -1.5226 H 0 0 0 0 0 0 -1.4971 10.4236 2.4552 H 0 0 0 0 0 0 0.7172 10.8616 -0.3054 H 0 0 0 0 0 0 0.0827 11.6485 1.1018 H 0 0 0 0 0 0 -1.4547 9.7030 1.7503 N 0 3 0 0 0 0 -2.0759 8.9092 1.8433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 33 34 1 0 0 0 33 62 2 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03959476 > 4_S_3_15_6_5 > -58.7306 > 0.000116615 > 1 > 4_S_3_15_6_5 $$$$ ZINC03960308 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -4.5531 5.5194 -1.9581 C 0 0 0 0 0 0 -3.5139 5.8799 -1.0789 C 0 0 0 0 0 0 -2.5554 4.9238 -0.6905 C 0 0 0 0 0 0 -2.6312 3.6011 -1.1765 C 0 0 0 0 0 0 -3.6700 3.2476 -2.0644 C 0 0 0 0 0 0 -4.6309 4.2023 -2.4500 C 0 0 0 0 0 0 -1.5719 2.5814 -0.7769 C 0 0 0 0 0 0 -1.8506 1.7339 0.4019 N 0 0 0 0 0 0 -3.0416 1.3174 0.8839 C 0 0 0 0 0 0 -4.1285 1.5202 0.3476 O 0 0 0 0 0 0 -2.8469 0.6157 2.0170 N 0 0 0 0 0 0 -1.5467 0.5354 2.3065 C 0 0 0 0 0 0 -1.0758 -0.0318 3.2921 O 0 0 0 0 0 0 -0.7366 1.3160 1.2635 C 0 0 1 0 0 0 0.2764 0.4579 0.4102 C 0 0 0 0 0 0 0.7280 -0.9023 0.9628 C 0 0 0 0 0 0 1.5187 -0.9685 1.8907 O 0 0 0 0 0 0 0.2776 -2.0107 0.3839 N 0 0 0 0 0 0 -0.0728 2.4971 2.0130 C 0 0 0 0 0 0 1.2260 2.3646 2.5619 C 0 0 0 0 0 0 1.8337 3.4295 3.2534 C 0 0 0 0 0 0 1.1495 4.6463 3.4184 C 0 0 0 0 0 0 -0.1492 4.7913 2.9001 C 0 0 0 0 0 0 -0.7568 3.7245 2.2109 C 0 0 0 0 0 0 -3.8405 -0.0089 2.9162 C 0 0 0 0 0 0 -5.3136 0.2867 2.6659 C 0 0 0 0 0 0 -6.1757 -0.7341 2.2146 C 0 0 0 0 0 0 -7.5301 -0.4532 1.9502 C 0 0 0 0 0 0 -8.0276 0.8544 2.1235 C 0 0 0 0 0 0 -9.3765 1.1492 1.8371 C 0 0 0 0 0 0 -9.8630 2.4636 1.9915 C 0 0 0 0 0 0 -9.0001 3.4923 2.4329 C 0 0 0 0 0 0 -7.6525 3.1950 2.7335 C 0 0 0 0 0 0 -7.1651 1.8811 2.5809 C 0 0 0 0 0 0 -5.8172 1.5888 2.8694 C 0 0 0 0 0 0 -9.4904 4.8596 2.5688 C 0 0 0 0 0 0 -10.6524 5.1032 3.1750 N 0 0 0 0 0 0 -5.2796 6.2558 -2.2692 H 0 0 0 0 0 0 -3.4396 6.8949 -0.7162 H 0 0 0 0 0 0 -1.7478 5.2203 -0.0369 H 0 0 0 0 0 0 -3.7376 2.2394 -2.4474 H 0 0 0 0 0 0 -5.4209 3.9240 -3.1325 H 0 0 0 0 0 0 -1.4143 1.9236 -1.6321 H 0 0 0 0 0 0 -0.6256 3.1074 -0.6412 H 0 0 0 0 0 0 -0.1470 0.2528 -0.5724 H 0 0 0 0 0 0 1.1700 1.0428 0.1910 H 0 0 0 0 0 0 -0.3189 -1.9992 -0.4266 H 0 0 0 0 0 0 0.6182 -2.8834 0.7626 H 0 0 0 0 0 0 1.7761 1.4393 2.4741 H 0 0 0 0 0 0 2.8263 3.3069 3.6636 H 0 0 0 0 0 0 1.6182 5.4617 3.9509 H 0 0 0 0 0 0 -0.6799 5.7222 3.0375 H 0 0 0 0 0 0 -1.7614 3.8676 1.8441 H 0 0 0 0 0 0 -3.6848 -1.0890 2.8922 H 0 0 0 0 0 0 -3.6246 0.2926 3.9434 H 0 0 0 0 0 0 -5.8011 -1.7363 2.0591 H 0 0 0 0 0 0 -8.1760 -1.2456 1.5999 H 0 0 0 0 0 0 -10.0367 0.3681 1.4854 H 0 0 0 0 0 0 -10.8947 2.6744 1.7446 H 0 0 0 0 0 0 -6.9847 3.9697 3.0841 H 0 0 0 0 0 0 -5.1504 2.3671 3.2111 H 0 0 0 0 0 0 -9.0586 6.8443 2.1657 H 0 0 0 0 0 0 -11.1439 4.3252 3.5964 H 0 0 0 0 0 0 -11.0455 6.0264 3.2783 H 0 0 0 0 0 0 -8.7795 5.8785 2.0855 N 0 3 0 0 0 0 -7.9395 5.6658 1.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 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 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 65 2 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 62 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03960308 > 14_S_8_12_19_15 > -20.8687 > 0.000109641 > 1 > 14_S_8_12_19_15 $$$$ ZINC03960678 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8417 12.6076 3.3688 C 0 0 0 0 0 0 -1.7804 12.9744 2.2059 C 0 0 1 0 0 0 -1.1921 13.3262 1.3563 H 0 0 0 0 0 0 -2.6082 11.7664 1.7647 C 0 0 0 0 0 0 -3.8163 11.7730 1.9878 O 0 0 0 0 0 0 -1.9787 10.7615 1.1561 N 0 0 0 0 0 0 -2.5651 9.4926 0.7379 C 0 0 1 0 0 0 -3.3041 9.1888 1.4829 H 0 0 0 0 0 0 -3.2675 9.6423 -0.6232 C 0 0 0 0 0 0 -1.4540 8.4344 0.7490 C 0 0 0 0 0 0 -0.2862 8.8100 0.8741 O 0 0 0 0 0 0 -1.8454 7.1576 0.6101 N 0 0 0 0 0 0 -1.0610 5.9724 0.5605 C 0 0 0 0 0 0 0.2761 5.8892 1.0443 C 0 0 0 0 0 0 0.9902 4.6721 0.9929 C 0 0 0 0 0 0 0.3363 3.5558 0.4498 C 0 0 0 0 0 0 -0.9622 3.6138 -0.0309 C 0 0 0 0 0 0 -1.6882 4.8196 0.0281 C 0 0 0 0 0 0 -1.2956 2.2640 -0.5013 C 0 0 0 0 0 0 -2.4045 1.7502 -1.0743 C 0 0 0 0 0 0 -3.6676 2.4978 -1.4736 C 0 0 2 0 0 0 -3.3891 3.5087 -1.7645 H 0 0 0 0 0 0 -4.6304 2.6099 -0.2858 C 0 0 0 0 0 0 -5.8432 3.4665 -0.6588 C 0 0 1 0 0 0 -5.5103 4.4813 -0.8822 H 0 0 0 0 0 0 -6.5473 2.9406 -1.9002 C 0 0 0 0 0 0 -7.9169 3.2232 -2.1034 C 0 0 0 0 0 0 -8.5862 2.7359 -3.2411 C 0 0 0 0 0 0 -7.8895 1.9631 -4.1867 C 0 0 0 0 0 0 -6.5226 1.6864 -3.9978 C 0 0 0 0 0 0 -5.8378 2.1770 -2.8630 C 0 0 0 0 0 0 -4.3510 1.8585 -2.7071 C 0 0 1 0 0 0 -4.2959 0.7714 -2.6216 H 0 0 0 0 0 0 -3.6095 2.2407 -3.8437 O 0 0 0 0 0 0 -6.6904 3.5376 0.4657 O 0 0 0 0 0 0 -0.1178 1.4432 -0.2234 C 0 0 0 0 0 0 0.0381 0.2416 -0.4205 O 0 0 0 0 0 0 0.8068 2.2488 0.3150 N 0 0 0 0 0 0 -0.1304 11.8338 3.0724 H 0 0 0 0 0 0 -0.2540 13.4647 3.7000 H 0 0 0 0 0 0 -1.3896 12.2236 4.2315 H 0 0 0 0 0 0 -0.9669 10.7560 1.0661 H 0 0 0 0 0 0 -2.5671 9.9472 -1.4021 H 0 0 0 0 0 0 -3.7211 8.7033 -0.9425 H 0 0 0 0 0 0 -4.0655 10.3842 -0.5801 H 0 0 0 0 0 0 -2.8331 7.0243 0.4581 H 0 0 0 0 0 0 0.7748 6.7439 1.4752 H 0 0 0 0 0 0 2.0014 4.6066 1.3675 H 0 0 0 0 0 0 -2.7065 4.8703 -0.3181 H 0 0 0 0 0 0 -2.3993 0.6957 -1.3167 H 0 0 0 0 0 0 -4.9522 1.6116 0.0149 H 0 0 0 0 0 0 -4.1213 3.0444 0.5752 H 0 0 0 0 0 0 -8.4620 3.8187 -1.3846 H 0 0 0 0 0 0 -9.6346 2.9536 -3.3873 H 0 0 0 0 0 0 -8.4037 1.5844 -5.0586 H 0 0 0 0 0 0 -6.0030 1.0898 -4.7331 H 0 0 0 0 0 0 -3.9940 1.8279 -4.6016 H 0 0 0 0 0 0 -7.0950 2.6891 0.5759 H 0 0 0 0 0 0 1.7227 1.9436 0.6031 H 0 0 0 0 0 0 -3.3508 13.6308 3.2764 H 0 0 0 0 0 0 -2.2520 14.8536 2.9706 H 0 0 0 0 0 0 -2.7181 14.0407 2.6011 N 0 3 0 0 0 0 -3.2812 14.2719 1.7947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 62 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 35 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 59 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03960678 > 2_S_62_4_1_3 > 7_S_6_10_9_8 > 21_S_32_20_23_22 > 24_S_35_26_23_25 > 32_S_34_31_21_33 > -28.1907 > 4.91666e-05 > 1 > 2_S_62_4_1_3 > 7_S_6_10_9_8 > 21_S_32_20_23_22 > 24_S_35_26_23_25 > 32_S_34_31_21_33 $$$$ ZINC03961330 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 7.2160 -5.3278 0.3434 C 0 0 0 0 0 0 6.4398 -4.2921 1.1429 C 0 0 0 0 0 0 5.5787 -3.6034 0.5995 O 0 0 0 0 0 0 6.7410 -4.1764 2.4406 N 0 0 0 0 0 0 6.0770 -3.2280 3.3201 C 0 0 0 0 0 0 6.6237 -3.2923 4.7511 C 0 0 0 0 0 0 5.9240 -2.3206 5.5713 N 0 0 0 0 0 0 6.1603 -2.0507 6.8610 C 0 0 0 0 0 0 7.0319 -2.6334 7.5061 O 0 0 0 0 0 0 5.2725 -0.9607 7.4338 C 0 0 0 0 0 0 5.4620 -0.3616 8.7204 C 0 0 0 0 0 0 4.6493 0.6152 9.1778 N 0 0 0 0 0 0 3.6433 1.0099 8.3671 C 0 0 0 0 0 0 3.4352 0.4314 7.0940 C 0 0 0 0 0 0 4.2477 -0.5485 6.6360 N 0 0 0 0 0 0 2.3640 0.8503 6.1689 C 0 0 0 0 0 0 2.0354 2.2163 6.0018 C 0 0 0 0 0 0 1.0449 2.6136 5.0796 C 0 0 0 0 0 0 0.3674 1.6394 4.3236 C 0 0 0 0 0 0 0.6575 0.2739 4.4951 C 0 0 0 0 0 0 1.6534 -0.1131 5.4129 C 0 0 0 0 0 0 -0.8435 2.1465 3.1042 S 0 0 0 0 0 0 -1.6139 3.2732 3.6434 O 0 0 0 0 0 0 -1.5295 0.9740 2.5444 O 0 0 0 0 0 0 0.1278 2.7846 1.8186 N 0 0 0 0 0 0 0.9038 1.8211 1.0139 C 0 0 0 0 0 0 0.0336 1.2094 -0.1104 C 0 0 0 0 0 0 -1.4118 3.1967 -0.0513 C 0 0 0 0 0 0 -0.4876 3.8399 0.9978 C 0 0 0 0 0 0 -1.4672 1.6950 -2.0087 C 0 0 0 0 0 0 6.4365 -0.6847 9.5749 N 0 0 0 0 0 0 8.2828 -5.1046 0.3591 H 0 0 0 0 0 0 7.0586 -6.3257 0.7524 H 0 0 0 0 0 0 6.8856 -5.3312 -0.6958 H 0 0 0 0 0 0 7.4589 -4.7714 2.8266 H 0 0 0 0 0 0 5.0053 -3.4375 3.3172 H 0 0 0 0 0 0 6.2064 -2.2225 2.9142 H 0 0 0 0 0 0 7.6937 -3.0754 4.7681 H 0 0 0 0 0 0 6.4861 -4.2880 5.1769 H 0 0 0 0 0 0 5.1742 -1.7741 5.1712 H 0 0 0 0 0 0 2.9998 1.7928 8.7406 H 0 0 0 0 0 0 2.5617 2.9717 6.5687 H 0 0 0 0 0 0 0.8055 3.6586 4.9431 H 0 0 0 0 0 0 0.1235 -0.4705 3.9224 H 0 0 0 0 0 0 1.8803 -1.1629 5.5382 H 0 0 0 0 0 0 1.2987 1.0331 1.6581 H 0 0 0 0 0 0 1.7725 2.3298 0.5926 H 0 0 0 0 0 0 0.6682 0.6053 -0.7614 H 0 0 0 0 0 0 -0.7081 0.5220 0.2970 H 0 0 0 0 0 0 -1.8632 3.9804 -0.6623 H 0 0 0 0 0 0 -2.2353 2.6713 0.4381 H 0 0 0 0 0 0 0.2949 4.4332 0.5223 H 0 0 0 0 0 0 -1.0456 4.5359 1.6272 H 0 0 0 0 0 0 -2.2875 1.0921 -1.6139 H 0 0 0 0 0 0 -1.8978 2.4859 -2.6251 H 0 0 0 0 0 0 -0.8670 1.0599 -2.6624 H 0 0 0 0 0 0 7.0489 -1.4698 9.3785 H 0 0 0 0 0 0 6.4596 -0.2943 10.5046 H 0 0 0 0 0 0 -0.6433 2.2619 -0.9149 N 0 3 0 0 0 0 0.0883 2.8090 -1.3459 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 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 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 59 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 30 56 1 0 0 0 30 59 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03961330 > 21.5671 > 0.00011175 > 1 $$$$ ZINC03962673 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.1018 -1.2121 2.8094 C 0 0 0 0 0 0 1.9964 -0.1305 1.7424 C 0 0 0 0 0 0 2.8283 0.7723 1.7144 O 0 0 0 0 0 0 0.9573 -0.2299 0.9011 N 0 0 0 0 0 0 0.6566 0.6100 -0.1908 C 0 0 0 0 0 0 -0.5319 0.4941 -0.7793 N 0 0 0 0 0 0 -0.6951 1.3921 -1.8412 C 0 0 0 0 0 0 0.4116 2.1863 -2.0654 C 0 0 0 0 0 0 1.6982 1.8107 -0.9406 S 0 0 0 0 0 0 0.6322 3.2303 -3.1203 C 0 0 0 0 0 0 0.2848 4.6407 -2.6612 C 0 0 0 0 0 0 -0.6178 5.4327 -3.4069 C 0 0 0 0 0 0 -0.9370 6.7393 -2.9809 C 0 0 0 0 0 0 -0.3630 7.2415 -1.7966 C 0 0 0 0 0 0 0.5530 6.4705 -1.0594 C 0 0 0 0 0 0 0.8820 5.1754 -1.4979 C 0 0 0 0 0 0 -0.8355 8.8440 -1.1555 S 0 0 0 0 0 0 -1.9712 9.3575 -1.9367 O 0 0 0 0 0 0 -1.0512 8.6729 0.2885 O 0 0 0 0 0 0 0.6003 9.9296 -1.4225 C 0 0 0 0 0 0 -1.9847 1.3341 -2.6114 C 0 0 0 0 0 0 -3.2287 1.6941 -1.7768 C 0 0 0 0 0 0 -3.2830 3.1454 -1.3274 C 0 0 0 0 0 0 -2.5927 3.5696 -0.1709 C 0 0 0 0 0 0 -2.6542 4.9163 0.2398 C 0 0 0 0 0 0 -3.4225 5.8317 -0.5061 C 0 0 0 0 0 0 -4.1118 5.4178 -1.6638 C 0 0 0 0 0 0 -4.0412 4.0737 -2.0708 C 0 0 0 0 0 0 -3.4297 7.2222 -0.1406 N 0 0 0 0 0 0 -4.5235 7.9952 -0.2172 C 0 0 0 0 0 0 -4.3709 9.2851 -0.5042 N 0 0 0 0 0 0 2.1790 -2.1983 2.3515 H 0 0 0 0 0 0 2.9899 -1.0545 3.4226 H 0 0 0 0 0 0 1.2308 -1.1933 3.4643 H 0 0 0 0 0 0 0.3049 -0.9794 1.0589 H 0 0 0 0 0 0 1.6802 3.2243 -3.4231 H 0 0 0 0 0 0 0.0698 2.9796 -4.0195 H 0 0 0 0 0 0 -1.0714 5.0395 -4.3058 H 0 0 0 0 0 0 -1.6377 7.3412 -3.5415 H 0 0 0 0 0 0 0.9865 6.8646 -0.1512 H 0 0 0 0 0 0 1.5882 4.5919 -0.9254 H 0 0 0 0 0 0 0.8080 9.9952 -2.4895 H 0 0 0 0 0 0 0.3770 10.9201 -1.0305 H 0 0 0 0 0 0 1.4651 9.5190 -0.9037 H 0 0 0 0 0 0 -1.9445 1.9828 -3.4855 H 0 0 0 0 0 0 -2.1123 0.3249 -3.0045 H 0 0 0 0 0 0 -4.1231 1.4749 -2.3609 H 0 0 0 0 0 0 -3.2858 1.0471 -0.9001 H 0 0 0 0 0 0 -2.0010 2.8623 0.3949 H 0 0 0 0 0 0 -2.1007 5.2300 1.1139 H 0 0 0 0 0 0 -4.6739 6.1208 -2.2620 H 0 0 0 0 0 0 -4.5650 3.7575 -2.9622 H 0 0 0 0 0 0 -2.6104 7.6336 0.3105 H 0 0 0 0 0 0 -6.5864 8.0694 -0.0740 H 0 0 0 0 0 0 -3.4757 9.5778 -0.9147 H 0 0 0 0 0 0 -5.1157 9.9646 -0.4969 H 0 0 0 0 0 0 -5.7511 7.5048 -0.0237 N 0 3 0 0 0 0 -5.8577 6.5265 0.2169 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 57 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03962673 > -64.434 > 9.07622e-05 > 1 $$$$ ZINC03962674 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -9.5207 6.9745 -4.7652 C 0 0 0 0 0 0 -8.7960 7.3269 -3.4730 C 0 0 0 0 0 0 -7.9239 8.1917 -3.4857 O 0 0 0 0 0 0 -9.1459 6.6228 -2.3874 N 0 0 0 0 0 0 -8.6697 6.7941 -1.0719 C 0 0 0 0 0 0 -8.8758 5.8240 -0.1835 N 0 0 0 0 0 0 -8.3327 6.1246 1.0719 C 0 0 0 0 0 0 -7.7678 7.3827 1.1376 C 0 0 0 0 0 0 -7.8436 8.1967 -0.4076 S 0 0 0 0 0 0 -7.1621 8.0879 2.3123 C 0 0 0 0 0 0 -5.6624 7.8679 2.4260 C 0 0 0 0 0 0 -5.1351 7.1230 3.5026 C 0 0 0 0 0 0 -3.7463 6.9080 3.5993 C 0 0 0 0 0 0 -2.8900 7.4255 2.6081 C 0 0 0 0 0 0 -3.4011 8.1983 1.5487 C 0 0 0 0 0 0 -4.7900 8.4181 1.4603 C 0 0 0 0 0 0 -1.1405 7.0506 2.6818 S 0 0 0 0 0 0 -1.0041 5.7380 3.3301 O 0 0 0 0 0 0 -0.5805 7.1718 1.3266 O 0 0 0 0 0 0 -0.4018 8.3252 3.7488 C 0 0 0 0 0 0 -8.4670 5.0973 2.1631 C 0 0 0 0 0 0 -7.7600 3.7586 1.8579 C 0 0 0 0 0 0 -6.2576 3.8720 1.6429 C 0 0 0 0 0 0 -5.3684 3.5372 2.6867 C 0 0 0 0 0 0 -3.9780 3.6641 2.5033 C 0 0 0 0 0 0 -3.4812 4.1306 1.2710 C 0 0 0 0 0 0 -4.3588 4.4561 0.2174 C 0 0 0 0 0 0 -5.7456 4.3114 0.4030 C 0 0 0 0 0 0 -2.0735 4.3867 1.1457 N 0 0 0 0 0 0 -1.3575 4.1565 0.0325 C 0 0 0 0 0 0 -0.2245 4.8618 -0.1650 N 0 0 0 0 0 0 0.5367 4.5778 -1.3061 N 0 0 0 0 0 0 -9.1868 7.6227 -5.5763 H 0 0 0 0 0 0 -9.3185 5.9425 -5.0514 H 0 0 0 0 0 0 -10.5968 7.1052 -4.6508 H 0 0 0 0 0 0 -9.8133 5.8798 -2.5108 H 0 0 0 0 0 0 -7.3451 9.1601 2.2288 H 0 0 0 0 0 0 -7.6586 7.7813 3.2331 H 0 0 0 0 0 0 -5.7939 6.7042 4.2503 H 0 0 0 0 0 0 -3.3418 6.3206 4.4111 H 0 0 0 0 0 0 -2.7362 8.5994 0.7972 H 0 0 0 0 0 0 -5.1879 8.9998 0.6400 H 0 0 0 0 0 0 -0.8668 8.2853 4.7326 H 0 0 0 0 0 0 0.6665 8.1385 3.8424 H 0 0 0 0 0 0 -0.5651 9.3060 3.3045 H 0 0 0 0 0 0 -9.5246 4.9029 2.3443 H 0 0 0 0 0 0 -8.0773 5.4882 3.1022 H 0 0 0 0 0 0 -8.2033 3.3097 0.9678 H 0 0 0 0 0 0 -7.9541 3.0562 2.6692 H 0 0 0 0 0 0 -5.7509 3.1955 3.6385 H 0 0 0 0 0 0 -3.3107 3.4310 3.3214 H 0 0 0 0 0 0 -3.9928 4.8501 -0.7200 H 0 0 0 0 0 0 -6.4208 4.5723 -0.4003 H 0 0 0 0 0 0 -1.5475 4.6414 1.9845 H 0 0 0 0 0 0 -1.1297 3.1275 -1.6838 H 0 0 0 0 0 0 -0.0645 5.6901 0.4206 H 0 0 0 0 0 0 0.6302 5.4277 -1.8630 H 0 0 0 0 0 0 1.4714 4.2862 -1.0196 H 0 0 0 0 0 0 -1.7341 3.2482 -0.8801 N 0 3 0 0 0 0 -2.5572 2.6742 -0.7668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 59 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 55 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03962674 > -54.1193 > 9.07269e-05 > 1 $$$$ ZINC03963792 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 9.7936 0.8475 -0.0324 C 0 0 0 0 0 0 8.9538 1.6412 0.9866 C 0 0 0 0 0 0 9.5751 3.0430 1.1782 C 0 0 0 0 0 0 7.5002 1.7621 0.4701 C 0 0 0 0 0 0 7.1909 2.7375 -0.2126 O 0 0 0 0 0 0 6.6094 0.8166 0.8046 N 0 0 0 0 0 0 5.2099 0.7687 0.3856 C 0 0 2 0 0 0 5.2027 0.8562 -0.7025 H 0 0 0 0 0 0 4.3733 1.9076 1.0034 C 0 0 0 0 0 0 2.9696 2.0004 0.3909 C 0 0 0 0 0 0 1.9911 0.9469 0.8930 C 0 0 0 0 0 0 0.8045 1.3843 1.5228 C 0 0 0 0 0 0 -0.1696 0.4611 1.9430 C 0 0 0 0 0 0 0.0342 -0.9125 1.7295 C 0 0 0 0 0 0 1.2143 -1.3576 1.1066 C 0 0 0 0 0 0 2.2085 -0.4423 0.6897 C 0 0 0 0 0 0 3.3517 -0.9085 0.1358 N 0 0 0 0 0 0 4.6430 -0.6021 0.7710 C 0 0 0 0 0 0 3.3426 -1.9458 -0.9057 C 0 0 0 0 0 0 4.2305 -3.1383 -0.5945 C 0 0 0 0 0 0 5.3203 -3.4409 -1.4354 C 0 0 0 0 0 0 6.3187 -4.3300 -0.9955 C 0 0 0 0 0 0 6.2370 -4.9118 0.2864 C 0 0 0 0 0 0 5.0814 -4.7065 1.0658 C 0 0 0 0 0 0 4.0796 -3.8245 0.6277 C 0 0 0 0 0 0 7.3943 -5.5988 0.8694 C 0 0 0 0 0 0 7.6379 -6.9561 0.5719 C 0 0 0 0 0 0 8.7332 -7.6294 1.1436 C 0 0 0 0 0 0 9.5938 -6.9452 2.0205 C 0 0 0 0 0 0 9.3575 -5.5892 2.3171 C 0 0 0 0 0 0 8.2657 -4.8971 1.7465 C 0 0 0 0 0 0 8.0615 -3.4673 2.0720 C 0 0 0 0 0 0 8.2624 -2.4826 1.1818 N 0 0 0 0 0 0 7.9903 -1.3705 1.8936 N 0 5 0 0 0 0 7.6584 -1.7095 3.1472 N 0 0 0 0 0 0 7.7020 -3.0485 3.2927 N 0 0 0 0 0 0 8.2577 1.3502 2.9160 H 0 0 0 0 0 0 8.5526 -0.0289 2.1161 H 0 0 0 0 0 0 9.8244 1.3544 -0.9980 H 0 0 0 0 0 0 10.8212 0.7112 0.3037 H 0 0 0 0 0 0 9.3733 -0.1446 -0.2087 H 0 0 0 0 0 0 8.9719 3.6641 1.8423 H 0 0 0 0 0 0 10.5817 2.9874 1.5930 H 0 0 0 0 0 0 9.6498 3.5743 0.2274 H 0 0 0 0 0 0 6.9808 -0.0620 1.2308 H 0 0 0 0 0 0 4.3108 1.8059 2.0873 H 0 0 0 0 0 0 4.8660 2.8605 0.8152 H 0 0 0 0 0 0 2.5647 2.9906 0.5994 H 0 0 0 0 0 0 3.0283 1.9285 -0.6958 H 0 0 0 0 0 0 0.6278 2.4383 1.6781 H 0 0 0 0 0 0 -1.0739 0.8072 2.4224 H 0 0 0 0 0 0 -0.7094 -1.6275 2.0488 H 0 0 0 0 0 0 1.3563 -2.4183 0.9711 H 0 0 0 0 0 0 4.5308 -0.6678 1.8545 H 0 0 0 0 0 0 5.3996 -1.3484 0.5308 H 0 0 0 0 0 0 2.3315 -2.3038 -1.1008 H 0 0 0 0 0 0 3.6770 -1.4842 -1.8354 H 0 0 0 0 0 0 5.4521 -2.9139 -2.3686 H 0 0 0 0 0 0 7.2031 -4.4779 -1.5974 H 0 0 0 0 0 0 5.0109 -5.1415 2.0519 H 0 0 0 0 0 0 3.2617 -3.5835 1.2887 H 0 0 0 0 0 0 6.9720 -7.4829 -0.0963 H 0 0 0 0 0 0 8.9097 -8.6700 0.9115 H 0 0 0 0 0 0 10.4353 -7.4575 2.4641 H 0 0 0 0 0 0 10.0221 -5.0619 2.9861 H 0 0 0 0 0 0 8.9363 0.9617 2.2885 N 0 3 0 0 0 0 9.8322 0.8110 2.7045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 66 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 66 1 0 0 0 38 66 1 0 0 0 66 67 1 0 0 0 M CHG 2 34 -1 66 1 M END > ZINC03963792 > 7_R_6_18_9_8 > -149.396 > 0.000117874 > 1 > 7_R_6_18_9_8 $$$$ ZINC03963793 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 9.3512 0.4862 -0.2900 C 0 0 0 0 0 0 9.7508 1.4838 0.8249 C 0 0 0 0 0 0 10.3346 2.7535 0.1702 C 0 0 0 0 0 0 8.5672 1.8475 1.7751 C 0 0 0 0 0 0 7.1980 2.0142 1.1094 C 0 0 0 0 0 0 7.0529 2.8168 0.1896 O 0 0 0 0 0 0 6.2112 1.2310 1.5624 N 0 0 0 0 0 0 4.9171 1.0481 0.9186 C 0 0 2 0 0 0 5.1190 0.9074 -0.1455 H 0 0 0 0 0 0 3.9807 2.2574 1.1032 C 0 0 0 0 0 0 2.7313 2.1762 0.2092 C 0 0 0 0 0 0 1.6778 1.1575 0.6396 C 0 0 0 0 0 0 0.3580 1.6110 0.8596 C 0 0 0 0 0 0 -0.6712 0.7056 1.1787 C 0 0 0 0 0 0 -0.3906 -0.6687 1.2742 C 0 0 0 0 0 0 0.9205 -1.1319 1.0608 C 0 0 0 0 0 0 1.9612 -0.2302 0.7531 C 0 0 0 0 0 0 3.2082 -0.7187 0.6073 N 0 0 0 0 0 0 4.2762 -0.2278 1.4729 C 0 0 0 0 0 0 3.5519 -1.6039 -0.5076 C 0 0 0 0 0 0 4.6647 -2.5919 -0.2081 C 0 0 0 0 0 0 5.9758 -2.3515 -0.6660 C 0 0 0 0 0 0 7.0228 -3.2152 -0.2903 C 0 0 0 0 0 0 6.7779 -4.3265 0.5468 C 0 0 0 0 0 0 5.4555 -4.5740 0.9742 C 0 0 0 0 0 0 4.4058 -3.7118 0.6053 C 0 0 0 0 0 0 7.8747 -5.2102 0.9833 C 0 0 0 0 0 0 7.8076 -6.5785 0.6361 C 0 0 0 0 0 0 8.8238 -7.4762 1.0092 C 0 0 0 0 0 0 9.9282 -7.0110 1.7412 C 0 0 0 0 0 0 10.0039 -5.6523 2.0973 C 0 0 0 0 0 0 8.9883 -4.7368 1.7352 C 0 0 0 0 0 0 9.1321 -3.3276 2.1592 C 0 0 0 0 0 0 10.2228 -2.6042 1.8633 N 0 0 0 0 0 0 9.9631 -1.4187 2.4436 N 0 5 0 0 0 0 8.7684 -1.4664 3.0504 N 0 0 0 0 0 0 8.2153 -2.6821 2.8930 N 0 0 0 0 0 0 11.0403 1.3251 2.4787 H 0 0 0 0 0 0 10.4010 -0.0972 1.9849 H 0 0 0 0 0 0 8.6614 0.9274 -1.0106 H 0 0 0 0 0 0 10.2171 0.1383 -0.8538 H 0 0 0 0 0 0 8.8622 -0.3979 0.1247 H 0 0 0 0 0 0 10.6664 3.4789 0.9140 H 0 0 0 0 0 0 11.1859 2.5232 -0.4715 H 0 0 0 0 0 0 9.5921 3.2527 -0.4545 H 0 0 0 0 0 0 8.7851 2.7658 2.3206 H 0 0 0 0 0 0 8.4631 1.0840 2.5445 H 0 0 0 0 0 0 6.4497 0.5673 2.2888 H 0 0 0 0 0 0 3.6940 2.3774 2.1483 H 0 0 0 0 0 0 4.5182 3.1657 0.8304 H 0 0 0 0 0 0 2.2729 3.1644 0.1711 H 0 0 0 0 0 0 3.0244 1.9494 -0.8164 H 0 0 0 0 0 0 0.1219 2.6613 0.7716 H 0 0 0 0 0 0 -1.6768 1.0654 1.3431 H 0 0 0 0 0 0 -1.1769 -1.3677 1.5182 H 0 0 0 0 0 0 1.1320 -2.1866 1.1569 H 0 0 0 0 0 0 3.8682 -0.0378 2.4672 H 0 0 0 0 0 0 5.0341 -0.9956 1.6277 H 0 0 0 0 0 0 2.6713 -2.1656 -0.8227 H 0 0 0 0 0 0 3.8369 -0.9897 -1.3627 H 0 0 0 0 0 0 6.1900 -1.4837 -1.2723 H 0 0 0 0 0 0 8.0300 -3.0039 -0.6201 H 0 0 0 0 0 0 5.2491 -5.4150 1.6202 H 0 0 0 0 0 0 3.4068 -3.8879 0.9762 H 0 0 0 0 0 0 6.9646 -6.9419 0.0661 H 0 0 0 0 0 0 8.7561 -8.5183 0.7316 H 0 0 0 0 0 0 10.7149 -7.6919 2.0325 H 0 0 0 0 0 0 10.8509 -5.2963 2.6669 H 0 0 0 0 0 0 10.8012 0.8430 1.6341 N 0 3 0 0 0 0 11.6037 0.5489 1.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 69 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 57 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 38 69 1 0 0 0 39 69 1 0 0 0 69 70 1 0 0 0 M CHG 2 35 -1 69 1 M END > ZINC03963793 > 8_R_7_19_10_9 > -112.86 > 0.000124392 > 1 > 8_R_7_19_10_9 $$$$ ZINC03964139 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 4.0140 -3.1100 -4.1301 C 0 0 0 0 0 0 3.1936 -4.3991 -3.9567 C 0 0 0 0 0 0 3.0619 -5.1324 -5.2999 C 0 0 0 0 0 0 3.7926 -5.3386 -2.8840 C 0 0 0 0 0 0 3.8362 -4.7716 -1.4415 C 0 0 1 0 0 0 4.5396 -3.9389 -1.4462 H 0 0 0 0 0 0 2.4830 -4.2352 -0.9593 C 0 0 0 0 0 0 1.3240 -5.0401 -1.0159 C 0 0 0 0 0 0 0.0950 -4.5395 -0.5519 C 0 0 0 0 0 0 0.0165 -3.2340 -0.0325 C 0 0 0 0 0 0 1.1606 -2.4081 0.0292 C 0 0 0 0 0 0 2.3889 -2.9248 -0.4404 C 0 0 0 0 0 0 1.0748 -1.0405 0.5748 C 0 0 0 0 0 0 2.0727 -0.5416 1.4411 C 0 0 0 0 0 0 1.9792 0.7547 1.9816 C 0 0 0 0 0 0 0.8876 1.5784 1.6511 C 0 0 0 0 0 0 -0.1068 1.1112 0.7627 C 0 0 0 0 0 0 -0.0142 -0.2010 0.2507 C 0 0 0 0 0 0 -1.2944 1.9611 0.4119 C 0 0 0 0 0 0 -2.4224 1.4771 0.4560 O 0 0 0 0 0 0 -1.0850 3.2430 0.0219 N 0 0 0 0 0 0 0.1299 3.7155 -0.6566 C 0 0 0 0 0 0 -0.1504 3.9052 -2.1625 C 0 0 0 0 0 0 -2.5455 4.3313 -1.6325 C 0 0 0 0 0 0 -2.2104 4.1706 -0.1406 C 0 0 0 0 0 0 -1.6236 4.9937 -3.8469 C 0 0 0 0 0 0 -2.2193 6.3993 -4.0190 C 0 0 0 0 0 0 -1.5010 7.2645 -3.1540 O 0 0 0 0 0 0 4.4412 -5.7832 -0.4426 C 0 0 0 0 0 0 5.3704 -6.5124 -0.7781 O 0 0 0 0 0 0 3.9399 -5.8231 0.7945 N 0 0 0 0 0 0 4.4318 -6.6996 1.8444 C 0 0 0 0 0 0 3.8334 -6.3469 3.1365 C 0 0 0 0 0 0 3.3554 -6.0581 4.1476 N 0 0 0 0 0 0 5.0489 -3.3304 -4.3948 H 0 0 0 0 0 0 3.5978 -2.4841 -4.9201 H 0 0 0 0 0 0 4.0210 -2.5115 -3.2196 H 0 0 0 0 0 0 2.1853 -4.1154 -3.6523 H 0 0 0 0 0 0 2.4390 -6.0226 -5.2053 H 0 0 0 0 0 0 2.6035 -4.4951 -6.0567 H 0 0 0 0 0 0 4.0347 -5.4491 -5.6785 H 0 0 0 0 0 0 4.8008 -5.6265 -3.1876 H 0 0 0 0 0 0 3.2219 -6.2682 -2.8752 H 0 0 0 0 0 0 1.3715 -6.0459 -1.4099 H 0 0 0 0 0 0 -0.7894 -5.1598 -0.5894 H 0 0 0 0 0 0 -0.9336 -2.8714 0.3332 H 0 0 0 0 0 0 3.2710 -2.3016 -0.4049 H 0 0 0 0 0 0 2.9077 -1.1684 1.7204 H 0 0 0 0 0 0 2.7397 1.1074 2.6642 H 0 0 0 0 0 0 0.8150 2.5626 2.0919 H 0 0 0 0 0 0 -0.7928 -0.5700 -0.4025 H 0 0 0 0 0 0 0.4402 4.6587 -0.2036 H 0 0 0 0 0 0 0.9811 3.0437 -0.5440 H 0 0 0 0 0 0 -0.2974 2.9296 -2.6306 H 0 0 0 0 0 0 0.7240 4.3528 -2.6389 H 0 0 0 0 0 0 -2.9270 3.3859 -2.0242 H 0 0 0 0 0 0 -3.3457 5.0641 -1.7463 H 0 0 0 0 0 0 -3.0966 3.8483 0.4119 H 0 0 0 0 0 0 -1.9388 5.1339 0.2944 H 0 0 0 0 0 0 -0.6865 4.9589 -4.4062 H 0 0 0 0 0 0 -2.2678 4.2237 -4.2758 H 0 0 0 0 0 0 -2.1329 6.7330 -5.0554 H 0 0 0 0 0 0 -3.2799 6.4220 -3.7609 H 0 0 0 0 0 0 -1.7127 8.1688 -3.3718 H 0 0 0 0 0 0 3.1603 -5.2160 1.0102 H 0 0 0 0 0 0 4.1861 -7.7377 1.6184 H 0 0 0 0 0 0 5.5160 -6.6228 1.9390 H 0 0 0 0 0 0 -1.3493 4.7508 -2.4100 N 0 3 0 0 0 0 -1.1208 5.6974 -2.1083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 68 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 68 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 26 68 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 34 3 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03964139 > 5_S_29_7_4_6 > 46.1627 > 6.9858e-05 > 1 > 5_S_29_7_4_6 $$$$ ZINC03966147 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 3.6079 11.6879 -1.1140 C 0 0 0 0 0 0 2.4272 10.7114 -1.1315 C 0 0 0 0 0 0 1.3025 11.1397 -0.1701 C 0 0 0 0 0 0 0.2148 10.1538 -0.1034 N 0 0 0 0 0 0 -0.7522 10.2124 -1.2160 C 0 0 0 0 0 0 -1.0166 8.8621 -1.8802 C 0 0 0 0 0 0 -0.0582 8.3178 -2.7620 C 0 0 0 0 0 0 -0.2444 7.0347 -3.3102 C 0 0 0 0 0 0 -1.3894 6.2856 -2.9772 C 0 0 0 0 0 0 -2.3626 6.8280 -2.1095 C 0 0 0 0 0 0 -2.1798 8.1215 -1.5730 C 0 0 0 0 0 0 -3.5374 6.0390 -1.7522 C 0 0 0 0 0 0 -3.4049 4.7664 -1.3923 N 0 0 0 0 0 0 0.0930 9.2414 0.8940 C 0 0 0 0 0 0 -0.9879 8.7048 1.1476 O 0 0 0 0 0 0 1.3392 8.7693 1.6681 C 0 0 0 0 0 0 1.4959 7.2568 1.5525 C 0 0 0 0 0 0 1.5073 6.4525 2.7108 C 0 0 0 0 0 0 1.5855 5.0510 2.5982 C 0 0 0 0 0 0 1.6263 4.4309 1.3311 C 0 0 0 0 0 0 1.6754 5.2416 0.1792 C 0 0 0 0 0 0 1.6166 6.6429 0.2862 C 0 0 0 0 0 0 1.6263 2.9655 1.2218 C 0 0 0 0 0 0 2.8314 2.2754 1.4805 C 0 0 0 0 0 0 2.8926 0.8702 1.4182 C 0 0 0 0 0 0 1.7405 0.1297 1.0997 C 0 0 0 0 0 0 0.5299 0.7993 0.8412 C 0 0 0 0 0 0 0.4680 2.2086 0.8938 C 0 0 0 0 0 0 -1.1362 2.9799 0.5650 S 0 0 0 0 0 0 -1.0032 4.0114 -0.4771 O 0 0 0 0 0 0 -2.1314 1.9244 0.3369 O 0 0 0 0 0 0 -1.6353 3.8057 2.1118 C 0 0 0 0 0 0 4.0587 11.7497 -0.1228 H 0 0 0 0 0 0 4.3866 11.3718 -1.8093 H 0 0 0 0 0 0 3.2977 12.6929 -1.4028 H 0 0 0 0 0 0 2.7890 9.7136 -0.8815 H 0 0 0 0 0 0 2.0432 10.6523 -2.1497 H 0 0 0 0 0 0 0.8936 12.0990 -0.4922 H 0 0 0 0 0 0 1.7046 11.3385 0.8251 H 0 0 0 0 0 0 -1.6897 10.6166 -0.8308 H 0 0 0 0 0 0 -0.4233 10.9123 -1.9854 H 0 0 0 0 0 0 0.8358 8.8725 -3.0064 H 0 0 0 0 0 0 0.5002 6.6187 -3.9751 H 0 0 0 0 0 0 -1.5137 5.2930 -3.3894 H 0 0 0 0 0 0 -2.8944 8.5241 -0.8676 H 0 0 0 0 0 0 -5.5887 6.0781 -1.5342 H 0 0 0 0 0 0 -2.4451 4.4459 -1.1859 H 0 0 0 0 0 0 -4.1576 4.1186 -1.2272 H 0 0 0 0 0 0 1.2222 9.0596 2.7123 H 0 0 0 0 0 0 2.2625 9.2256 1.3189 H 0 0 0 0 0 0 1.4386 6.9029 3.6911 H 0 0 0 0 0 0 1.5804 4.4461 3.4941 H 0 0 0 0 0 0 1.7300 4.7835 -0.7981 H 0 0 0 0 0 0 1.6313 7.2395 -0.6135 H 0 0 0 0 0 0 3.7232 2.8324 1.7329 H 0 0 0 0 0 0 3.8248 0.3600 1.6188 H 0 0 0 0 0 0 1.7850 -0.9498 1.0545 H 0 0 0 0 0 0 -0.3542 0.2275 0.5978 H 0 0 0 0 0 0 -1.0192 4.6870 2.2714 H 0 0 0 0 0 0 -2.6762 4.1073 2.0320 H 0 0 0 0 0 0 -1.5197 3.1081 2.9395 H 0 0 0 0 0 0 -4.7550 6.5802 -1.7953 N 0 3 0 0 0 0 -4.8408 7.5331 -2.1211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 62 2 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 46 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03966147 > -19.08 > 0.000111486 > 1 $$$$ ZINC03966572 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 0.5263 -3.1084 2.8843 C 0 0 0 0 0 0 -0.2486 -2.4912 1.7077 C 0 0 0 0 0 0 0.2885 -1.1210 1.2738 C 0 0 0 0 0 0 0.9778 -0.4599 2.0532 O 0 0 0 0 0 0 -0.0547 -0.6591 -0.1094 C 0 0 0 0 0 0 -1.3154 -1.0150 -0.6338 C 0 0 0 0 0 0 -1.7282 -0.5265 -1.8795 C 0 0 0 0 0 0 -0.9022 0.3416 -2.6066 C 0 0 0 0 0 0 0.3758 0.7285 -2.1272 C 0 0 0 0 0 0 0.8127 0.1840 -0.8737 C 0 0 0 0 0 0 2.0352 0.5406 -0.3515 O 0 0 0 0 0 0 3.0858 -0.3053 -0.3897 C 0 0 0 0 0 0 3.1106 -1.4214 -0.9090 O 0 0 0 0 0 0 4.1092 0.3541 0.1914 O 0 0 0 0 0 0 5.3916 -0.1560 -0.0347 C 0 0 0 0 0 0 6.1170 0.6788 -0.8937 O 0 0 0 0 0 0 6.5969 1.8133 -0.3368 C 0 0 0 0 0 0 6.5867 2.1037 0.8603 O 0 0 0 0 0 0 7.1700 2.7534 -1.4046 C 0 0 2 0 0 0 6.7158 2.5344 -2.3723 H 0 0 0 0 0 0 8.7164 2.6704 -1.5204 C 0 0 0 0 0 0 9.1923 1.3038 -2.0507 C 0 0 0 0 0 0 9.2979 3.7934 -2.4037 C 0 0 0 0 0 0 1.1523 1.7032 -3.0233 C 0 0 2 0 0 0 0.6250 1.8400 -3.9646 H 0 0 0 0 0 0 2.6578 1.7434 -3.1766 C 0 0 0 0 0 0 1.9319 2.9236 -2.5599 C 0 0 2 0 0 0 1.8599 3.8029 -3.1987 H 0 0 0 0 0 0 2.0520 3.2008 -1.1666 N 0 0 0 0 0 0 3.1370 3.7174 -0.5833 C 0 0 0 0 0 0 4.1532 4.0077 -1.2231 O 0 0 0 0 0 0 3.0159 3.8047 0.7490 N 0 0 0 0 0 0 3.9412 4.2762 1.7168 C 0 0 0 0 0 0 3.4976 4.1636 3.0507 C 0 0 0 0 0 0 4.3193 4.6034 4.1058 C 0 0 0 0 0 0 5.5704 5.1552 3.7943 C 0 0 0 0 0 0 5.9399 5.2379 2.4449 C 0 0 0 0 0 0 5.1613 4.8019 1.4248 N 0 0 0 0 0 0 6.4638 5.6259 4.8376 C 0 0 0 0 0 0 7.1770 6.0000 5.6652 N 0 0 0 0 0 0 -1.3703 0.8164 -3.7851 F 0 0 0 0 0 0 1.5851 -3.2193 2.6469 H 0 0 0 0 0 0 0.4473 -2.4909 3.7801 H 0 0 0 0 0 0 0.1364 -4.0963 3.1296 H 0 0 0 0 0 0 -1.2979 -2.3828 1.9815 H 0 0 0 0 0 0 -0.2073 -3.1665 0.8528 H 0 0 0 0 0 0 -1.9972 -1.6455 -0.0812 H 0 0 0 0 0 0 -2.6974 -0.7955 -2.2755 H 0 0 0 0 0 0 5.8927 -0.2547 0.9310 H 0 0 0 0 0 0 5.3821 -1.1567 -0.4728 H 0 0 0 0 0 0 9.1458 2.7900 -0.5229 H 0 0 0 0 0 0 8.9022 0.4824 -1.3944 H 0 0 0 0 0 0 8.7889 1.0934 -3.0424 H 0 0 0 0 0 0 10.2802 1.2685 -2.1290 H 0 0 0 0 0 0 9.1286 4.7869 -1.9887 H 0 0 0 0 0 0 10.3796 3.6860 -2.5043 H 0 0 0 0 0 0 8.8806 3.7698 -3.4119 H 0 0 0 0 0 0 6.8547 4.1865 0.0146 H 0 0 0 0 0 0 7.1562 4.8334 -1.5042 H 0 0 0 0 0 0 3.2988 1.1513 -2.5389 H 0 0 0 0 0 0 3.0444 1.8855 -4.1841 H 0 0 0 0 0 0 1.2550 2.9453 -0.6035 H 0 0 0 0 0 0 2.1463 3.4782 1.1359 H 0 0 0 0 0 0 2.5323 3.7393 3.2906 H 0 0 0 0 0 0 3.9892 4.5177 5.1317 H 0 0 0 0 0 0 6.8963 5.6532 2.1611 H 0 0 0 0 0 0 6.7257 4.0904 -0.9842 N 0 3 0 0 0 0 5.7014 4.1291 -1.1064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 67 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 39 40 3 0 0 0 58 67 1 0 0 0 59 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03966572 > 19_S_67_17_21_20 > 24_S_27_9_26_25 > 27_S_29_24_26_28 > -37.0392 > 9.47775e-05 > 1 > 19_S_67_17_21_20 > 24_S_27_9_26_25 > 27_S_29_24_26_28 $$$$ ZINC03966737 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -7.8789 0.7855 5.7325 C 0 0 0 0 0 0 -9.0916 1.3311 4.9450 C 0 0 0 0 0 0 -10.2380 1.7104 5.9018 C 0 0 0 0 0 0 -8.7555 2.5137 4.0294 C 0 0 0 0 0 0 -9.6089 2.8410 3.2097 O 0 0 0 0 0 0 -7.4958 2.9747 4.0000 N 0 0 0 0 0 0 -6.7890 3.4558 2.7962 C 0 0 2 0 0 0 -5.7799 3.7149 3.1185 H 0 0 0 0 0 0 -7.4512 4.7377 2.2434 C 0 0 0 0 0 0 -7.5546 5.6634 3.3131 O 0 0 0 0 0 0 -8.2695 6.8384 2.9575 C 0 0 0 0 0 0 -8.3915 7.7995 4.1247 C 0 0 0 0 0 0 -9.5294 8.6251 4.2439 C 0 0 0 0 0 0 -9.6384 9.5315 5.3169 C 0 0 0 0 0 0 -8.6073 9.6206 6.2718 C 0 0 0 0 0 0 -7.4655 8.8052 6.1522 C 0 0 0 0 0 0 -7.3568 7.8985 5.0793 C 0 0 0 0 0 0 -6.6610 2.3272 1.7802 C 0 0 0 0 0 0 -7.2834 1.1442 1.8453 N 0 0 0 0 0 0 -6.8394 0.4586 0.7403 N 0 0 0 0 0 0 -5.9889 1.1669 0.0629 N 0 0 0 0 0 0 -5.8459 2.3522 0.7078 N 0 0 0 0 0 0 -4.9122 3.3467 0.1899 C 0 0 2 0 0 0 -4.9481 4.2186 0.8401 H 0 0 0 0 0 0 -5.3150 3.7824 -1.2294 C 0 0 0 0 0 0 -6.6622 4.3615 -1.2378 C 0 0 0 0 0 0 -7.7240 4.8146 -1.2203 N 0 0 0 0 0 0 -3.4728 2.8178 0.2315 C 0 0 0 0 0 0 -2.5920 3.8990 -0.0541 O 0 0 0 0 0 0 -1.2365 3.6464 -0.0450 C 0 0 0 0 0 0 -0.3555 4.6799 -0.3992 C 0 0 0 0 0 0 1.0264 4.4239 -0.3915 C 0 0 0 0 0 0 1.4696 3.1422 -0.0260 C 0 0 0 0 0 0 0.5128 2.1724 0.3156 C 0 0 0 0 0 0 -0.8139 2.4144 0.3124 N 0 0 0 0 0 0 -7.5046 1.5222 6.4460 H 0 0 0 0 0 0 -8.1461 -0.1004 6.3105 H 0 0 0 0 0 0 -7.0496 0.5049 5.0799 H 0 0 0 0 0 0 -11.1000 2.1233 5.3733 H 0 0 0 0 0 0 -10.5868 0.8542 6.4807 H 0 0 0 0 0 0 -9.9153 2.4702 6.6163 H 0 0 0 0 0 0 -6.8969 2.7449 4.7772 H 0 0 0 0 0 0 -6.8512 5.1838 1.4525 H 0 0 0 0 0 0 -8.4294 4.5286 1.8088 H 0 0 0 0 0 0 -7.7658 7.3517 2.1368 H 0 0 0 0 0 0 -9.2692 6.5706 2.6104 H 0 0 0 0 0 0 -10.3223 8.5686 3.5120 H 0 0 0 0 0 0 -10.5113 10.1628 5.4051 H 0 0 0 0 0 0 -8.6899 10.3195 7.0923 H 0 0 0 0 0 0 -6.6713 8.8803 6.8810 H 0 0 0 0 0 0 -6.4760 7.2805 4.9878 H 0 0 0 0 0 0 -4.6277 4.5356 -1.6148 H 0 0 0 0 0 0 -5.2995 2.9424 -1.9244 H 0 0 0 0 0 0 -3.3364 2.0113 -0.4919 H 0 0 0 0 0 0 -3.2580 2.4174 1.2243 H 0 0 0 0 0 0 -0.7318 5.6531 -0.6770 H 0 0 0 0 0 0 1.7324 5.1958 -0.6617 H 0 0 0 0 0 0 2.5234 2.9038 -0.0091 H 0 0 0 0 0 0 0.8193 1.1770 0.6016 H 0 0 0 0 0 0 -8.7989 0.1249 3.3240 H 0 0 0 0 0 0 -9.9243 -0.5070 4.3905 H 0 0 0 0 0 0 -9.5550 0.3284 3.9684 N 0 3 0 0 0 0 -10.2574 0.8084 3.4154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 62 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 28 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 3 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 60 62 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03966737 > 7_S_6_9_18_8 > 23_R_22_28_25_24 > -82.2772 > 0.00011768 > 1 > 7_S_6_9_18_8 > 23_R_22_28_25_24 $$$$ ZINC03968466 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.7519 8.7376 0.3118 C 0 0 0 0 0 0 -3.9705 7.7838 1.4976 C 0 0 0 0 0 0 -2.7268 6.7011 3.3507 C 0 0 0 0 0 0 -2.3907 7.8884 4.2671 C 0 0 0 0 0 0 -2.3642 5.9589 1.0012 C 0 0 0 0 0 0 -0.9691 5.4211 1.2176 C 0 0 0 0 0 0 0.2502 6.0439 1.1309 C 0 0 0 0 0 0 1.2516 5.1050 1.3630 N 0 0 0 0 0 0 0.7129 3.9545 1.6051 N 0 0 0 0 0 0 -0.6329 4.1054 1.5337 N 0 0 0 0 0 0 -1.4834 3.0059 1.8129 C 0 0 0 0 0 0 -1.1972 1.6422 1.4856 C 0 0 0 0 0 0 -2.1798 0.8744 1.8724 N 0 0 0 0 0 0 -3.1080 1.7465 2.4632 O 0 0 0 0 0 0 -2.6481 3.0723 2.4114 N 0 0 0 0 0 0 -0.0812 1.1116 0.8242 N 0 0 0 0 0 0 0.4833 7.4952 0.8858 C 0 0 0 0 0 0 -0.4450 8.3054 0.9735 O 0 0 0 0 0 0 1.7452 7.8049 0.5734 N 0 0 0 0 0 0 2.1868 9.0601 0.3035 N 0 0 0 0 0 0 3.4286 9.2520 0.0081 C 0 0 0 0 0 0 4.4470 8.2011 -0.1825 C 0 0 0 0 0 0 5.6954 8.3265 0.4608 C 0 0 0 0 0 0 6.6860 7.3370 0.3018 C 0 0 0 0 0 0 6.4445 6.2059 -0.5164 C 0 0 0 0 0 0 5.2038 6.0961 -1.1732 C 0 0 0 0 0 0 4.2137 7.0841 -1.0155 C 0 0 0 0 0 0 7.3477 5.1888 -0.7269 O 0 0 0 0 0 0 8.6177 5.2644 -0.0893 C 0 0 0 0 0 0 9.4985 4.0756 -0.4286 C 0 0 0 0 0 0 10.4707 3.6320 0.4932 C 0 0 0 0 0 0 11.3047 2.5419 0.1754 C 0 0 0 0 0 0 11.1747 1.8942 -1.0682 C 0 0 0 0 0 0 10.2122 2.3385 -1.9952 C 0 0 0 0 0 0 9.3782 3.4285 -1.6772 C 0 0 0 0 0 0 -2.9857 9.4830 0.5323 H 0 0 0 0 0 0 -3.4595 8.2190 -0.6010 H 0 0 0 0 0 0 -4.6703 9.2814 0.0851 H 0 0 0 0 0 0 -4.7526 7.0580 1.2669 H 0 0 0 0 0 0 -4.3556 8.3807 2.3250 H 0 0 0 0 0 0 -3.6895 6.2632 3.6215 H 0 0 0 0 0 0 -1.9856 5.9260 3.5481 H 0 0 0 0 0 0 -3.1301 8.6874 4.2103 H 0 0 0 0 0 0 -2.3507 7.5673 5.3093 H 0 0 0 0 0 0 -1.4165 8.3169 4.0257 H 0 0 0 0 0 0 -2.4182 6.3061 -0.0308 H 0 0 0 0 0 0 -3.1215 5.1802 1.0728 H 0 0 0 0 0 0 0.0064 0.1089 0.7280 H 0 0 0 0 0 0 0.7460 1.6559 0.6261 H 0 0 0 0 0 0 2.4385 7.0660 0.5617 H 0 0 0 0 0 0 3.7669 10.2836 -0.1000 H 0 0 0 0 0 0 5.9004 9.1810 1.0904 H 0 0 0 0 0 0 7.6245 7.4705 0.8183 H 0 0 0 0 0 0 5.0182 5.2443 -1.8117 H 0 0 0 0 0 0 3.2811 6.9844 -1.5518 H 0 0 0 0 0 0 9.1419 6.1692 -0.4009 H 0 0 0 0 0 0 8.4845 5.3051 0.9930 H 0 0 0 0 0 0 10.5811 4.1260 1.4475 H 0 0 0 0 0 0 12.0468 2.2036 0.8843 H 0 0 0 0 0 0 11.8157 1.0591 -1.3128 H 0 0 0 0 0 0 10.1154 1.8450 -2.9515 H 0 0 0 0 0 0 8.6451 3.7680 -2.3947 H 0 0 0 0 0 0 -2.7226 7.0836 1.9108 N 0 3 0 0 0 0 -1.9676 7.7588 1.7854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 63 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 63 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03968466 > 59.1749 > 4.91672e-05 > 1 $$$$ ZINC03970380 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8616 2.2725 -1.4916 C 0 0 0 0 0 0 -2.2643 0.6679 -0.5075 C 0 0 0 0 0 0 -0.8425 0.5065 0.0668 C 0 0 0 0 0 0 -0.6953 1.4029 1.2236 N 0 0 0 0 0 0 -0.8957 2.8191 0.8817 C 0 0 0 0 0 0 -2.3102 3.0000 0.2867 C 0 0 0 0 0 0 -1.3180 0.8538 2.7486 S 0 0 0 0 0 0 -2.1695 1.9351 3.2627 O 0 0 0 0 0 0 -1.8795 -0.4815 2.5094 O 0 0 0 0 0 0 0.1368 0.6964 3.7860 C 0 0 0 0 0 0 1.3526 0.2472 3.2355 C 0 0 0 0 0 0 2.4912 0.1375 4.0590 C 0 0 0 0 0 0 2.4234 0.4755 5.4303 C 0 0 0 0 0 0 1.1958 0.9278 5.9691 C 0 0 0 0 0 0 0.0558 1.0455 5.1475 C 0 0 0 0 0 0 3.6235 0.3317 6.2616 C 0 0 0 0 0 0 4.4859 -0.6800 6.0974 N 0 0 0 0 0 0 5.4959 -0.5023 7.0314 N 0 0 0 0 0 0 5.1912 0.6127 7.6995 C 0 0 0 0 0 0 4.0449 1.1469 7.2488 N 0 0 0 0 0 0 3.4445 2.3445 7.6927 C 0 0 0 0 0 0 3.4453 3.4841 6.8601 C 0 0 0 0 0 0 2.8347 4.6756 7.2976 C 0 0 0 0 0 0 2.2224 4.7300 8.5651 C 0 0 0 0 0 0 2.2220 3.5938 9.3976 C 0 0 0 0 0 0 2.8325 2.4014 8.9635 C 0 0 0 0 0 0 6.1571 1.3261 8.9928 S 0 0 0 0 0 0 7.5850 0.1883 8.9417 C 0 0 0 0 0 0 8.6966 0.5290 9.9329 C 0 0 0 0 0 0 9.7398 -0.1098 9.9460 O 0 0 0 0 0 0 8.5019 1.5344 10.7787 N 0 0 0 0 0 0 -4.6621 2.0177 -0.7940 H 0 0 0 0 0 0 -4.0068 3.3071 -1.8068 H 0 0 0 0 0 0 -3.9725 1.6419 -2.3753 H 0 0 0 0 0 0 -2.3726 0.0324 -1.3882 H 0 0 0 0 0 0 -3.0066 0.3226 0.2157 H 0 0 0 0 0 0 -0.6527 -0.5281 0.3609 H 0 0 0 0 0 0 -0.0863 0.7489 -0.6815 H 0 0 0 0 0 0 -0.1283 3.1345 0.1730 H 0 0 0 0 0 0 -0.7631 3.4408 1.7701 H 0 0 0 0 0 0 -2.4380 4.0367 -0.0297 H 0 0 0 0 0 0 -3.0719 2.8174 1.0472 H 0 0 0 0 0 0 1.4091 -0.0244 2.1925 H 0 0 0 0 0 0 3.4232 -0.2203 3.6423 H 0 0 0 0 0 0 1.1155 1.1735 7.0180 H 0 0 0 0 0 0 -0.8831 1.3887 5.5586 H 0 0 0 0 0 0 3.9184 3.4506 5.8891 H 0 0 0 0 0 0 2.8413 5.5513 6.6647 H 0 0 0 0 0 0 1.7588 5.6464 8.9033 H 0 0 0 0 0 0 1.7578 3.6389 10.3728 H 0 0 0 0 0 0 2.8324 1.5348 9.6099 H 0 0 0 0 0 0 7.2462 -0.8287 9.1433 H 0 0 0 0 0 0 8.0121 0.1893 7.9381 H 0 0 0 0 0 0 7.6326 2.0445 10.7365 H 0 0 0 0 0 0 9.2310 1.7614 11.4354 H 0 0 0 0 0 0 -2.5289 2.0876 -0.8701 N 0 3 0 0 0 0 -1.8400 2.3371 -1.5653 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 6 56 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03970380 > -3.36865 > 8.29448e-05 > 1 $$$$ ZINC03972100 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -13.4701 11.4456 -2.2738 C 0 0 0 0 0 0 -12.4413 10.8822 -1.2873 C 0 0 0 0 0 0 -12.7941 9.4619 -0.8194 C 0 0 0 0 0 0 -11.7649 8.8919 0.1739 C 0 0 0 0 0 0 -12.0801 7.4570 0.6050 C 0 0 0 0 0 0 -13.2375 7.0457 0.6274 O 0 0 0 0 0 0 -11.0416 6.6910 0.9508 N 0 0 0 0 0 0 -11.1643 5.3063 1.3767 C 0 0 0 0 0 0 -9.8372 4.7566 1.8672 C 0 0 0 0 0 0 -9.1144 5.4365 2.8714 C 0 0 0 0 0 0 -7.8826 4.9272 3.3261 C 0 0 0 0 0 0 -7.3684 3.7304 2.7863 C 0 0 0 0 0 0 -8.0862 3.0538 1.7795 C 0 0 0 0 0 0 -9.3185 3.5623 1.3242 C 0 0 0 0 0 0 -6.1594 3.2402 3.2157 O 0 0 0 0 0 0 -6.0821 2.4498 4.3428 C 0 0 0 0 0 0 -4.8180 2.0570 4.8089 C 0 0 0 0 0 0 -4.7366 1.2460 5.9528 C 0 0 0 0 0 0 -5.9280 0.8417 6.5957 C 0 0 0 0 0 0 -7.1436 1.3105 6.0563 C 0 0 0 0 0 0 -7.2272 2.0754 4.9551 N 0 0 0 0 0 0 -5.8822 -0.0072 7.7521 N 0 0 0 0 0 0 -5.0666 0.2230 8.7922 C 0 0 0 0 0 0 -4.3308 1.1971 8.9228 O 0 0 0 0 0 0 -5.1366 -0.8727 9.8336 C 0 0 0 0 0 0 -5.9574 -1.9551 9.1350 C 0 0 0 0 0 0 -6.6577 -1.2546 7.9371 C 0 0 2 0 0 0 -8.1422 -0.9645 8.2948 C 0 0 0 0 0 0 -8.4113 -0.3348 9.3163 O 0 0 0 0 0 0 -9.1248 -1.3754 7.4850 N 0 0 0 0 0 0 -8.9751 -2.0889 6.3598 C 0 0 0 0 0 0 -9.9420 -2.4152 5.6855 O 0 0 0 0 0 0 -7.7323 -2.4439 6.0049 N 0 0 0 0 0 0 -6.6076 -2.1465 6.6657 C 0 0 0 0 0 0 -5.5251 -2.5600 6.2518 O 0 0 0 0 0 0 -13.5404 10.8262 -3.1685 H 0 0 0 0 0 0 -14.4621 11.4964 -1.8235 H 0 0 0 0 0 0 -13.1973 12.4532 -2.5887 H 0 0 0 0 0 0 -12.3711 11.5460 -0.4244 H 0 0 0 0 0 0 -11.4569 10.8817 -1.7573 H 0 0 0 0 0 0 -12.8700 8.7998 -1.6836 H 0 0 0 0 0 0 -13.7820 9.4686 -0.3552 H 0 0 0 0 0 0 -11.7284 9.5144 1.0683 H 0 0 0 0 0 0 -10.7716 8.9214 -0.2750 H 0 0 0 0 0 0 -10.1112 7.0749 0.9045 H 0 0 0 0 0 0 -11.5452 4.7072 0.5477 H 0 0 0 0 0 0 -11.8955 5.2295 2.1839 H 0 0 0 0 0 0 -9.5070 6.3458 3.3032 H 0 0 0 0 0 0 -7.3342 5.4471 4.0978 H 0 0 0 0 0 0 -7.6919 2.1392 1.3619 H 0 0 0 0 0 0 -9.8611 3.0301 0.5563 H 0 0 0 0 0 0 -3.9237 2.3760 4.2949 H 0 0 0 0 0 0 -3.7700 0.9290 6.3172 H 0 0 0 0 0 0 -8.0912 1.0642 6.5073 H 0 0 0 0 0 0 -5.6447 -0.4876 10.7185 H 0 0 0 0 0 0 -4.1414 -1.2160 10.1174 H 0 0 0 0 0 0 -5.2955 -2.7597 8.8101 H 0 0 0 0 0 0 -6.6660 -2.4053 9.8323 H 0 0 0 0 0 0 -10.0673 -1.1333 7.7493 H 0 0 0 0 0 0 -7.6372 -2.9955 5.1665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 34 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 M END > ZINC03972100 > -84.3833 > 8.90095e-05 > 1 > 27_ANS_22_26_28_34 $$$$ ZINC03972102 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.2520 4.6387 3.0102 C 0 0 0 0 0 0 -7.9263 4.4888 3.4616 C 0 0 0 0 0 0 -6.9214 5.3700 3.0127 C 0 0 0 0 0 0 -7.2526 6.4103 2.1212 C 0 0 0 0 0 0 -8.5782 6.5610 1.6690 C 0 0 0 0 0 0 -9.5839 5.6767 2.1128 C 0 0 0 0 0 0 -11.0128 5.8385 1.6270 C 0 0 0 0 0 0 -11.9470 5.9134 2.7383 N 0 0 0 0 0 0 -13.2747 5.9072 2.5956 C 0 0 0 0 0 0 -13.8193 5.8334 1.4962 O 0 0 0 0 0 0 -14.1039 5.9992 3.8835 C 0 0 0 0 0 0 -15.2072 4.9334 4.0069 C 0 0 0 0 0 0 -16.1557 6.0313 4.4998 C 0 0 0 0 0 0 -15.2218 7.0566 3.8481 C 0 0 0 0 0 0 -5.6311 5.2368 3.4641 O 0 0 0 0 0 0 -4.7613 4.3570 2.8554 C 0 0 0 0 0 0 -3.4887 4.1664 3.4156 C 0 0 0 0 0 0 -2.5981 3.2762 2.7934 C 0 0 0 0 0 0 -3.0044 2.6055 1.6181 C 0 0 0 0 0 0 -4.3120 2.8543 1.1523 C 0 0 0 0 0 0 -5.1626 3.7145 1.7363 N 0 0 0 0 0 0 -2.1107 1.7080 0.9432 N 0 0 0 0 0 0 -1.4145 0.7561 1.5829 C 0 0 0 0 0 0 -1.5024 0.4859 2.7772 O 0 0 0 0 0 0 -0.4700 0.0148 0.6617 C 0 0 0 0 0 0 -0.5195 0.8466 -0.6185 C 0 0 0 0 0 0 -1.7884 1.7367 -0.5015 C 0 0 2 0 0 0 -2.9335 1.1321 -1.3612 C 0 0 0 0 0 0 -3.2706 -0.0382 -1.1913 O 0 0 0 0 0 0 -3.5683 1.8855 -2.2666 N 0 0 0 0 0 0 -3.2874 3.1608 -2.5702 C 0 0 0 0 0 0 -3.9314 3.7652 -3.4164 O 0 0 0 0 0 0 -2.2694 3.7477 -1.9253 N 0 0 0 0 0 0 -1.4985 3.1836 -0.9885 C 0 0 0 0 0 0 -0.5707 3.8209 -0.4918 O 0 0 0 0 0 0 -10.0112 3.9479 3.3480 H 0 0 0 0 0 0 -7.6746 3.6908 4.1446 H 0 0 0 0 0 0 -6.4850 7.0888 1.7796 H 0 0 0 0 0 0 -8.8168 7.3590 0.9809 H 0 0 0 0 0 0 -11.1108 6.7360 1.0138 H 0 0 0 0 0 0 -11.2637 4.9900 0.9874 H 0 0 0 0 0 0 -11.5556 5.9875 3.6635 H 0 0 0 0 0 0 -13.5011 6.0714 4.7903 H 0 0 0 0 0 0 -15.5169 4.5051 3.0510 H 0 0 0 0 0 0 -15.0026 4.1550 4.7421 H 0 0 0 0 0 0 -16.1822 6.1126 5.5877 H 0 0 0 0 0 0 -17.1584 5.9924 4.0720 H 0 0 0 0 0 0 -15.0284 7.9383 4.4592 H 0 0 0 0 0 0 -15.5367 7.3340 2.8397 H 0 0 0 0 0 0 -3.2022 4.6963 4.3116 H 0 0 0 0 0 0 -1.6120 3.1268 3.2091 H 0 0 0 0 0 0 -4.7005 2.3605 0.2765 H 0 0 0 0 0 0 -0.8507 -0.9949 0.5031 H 0 0 0 0 0 0 0.5325 -0.0468 1.0857 H 0 0 0 0 0 0 0.3923 1.4406 -0.7010 H 0 0 0 0 0 0 -0.5406 0.1963 -1.4946 H 0 0 0 0 0 0 -4.3237 1.4517 -2.7745 H 0 0 0 0 0 0 -2.0586 4.7008 -2.1772 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 34 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 M END > ZINC03972102 > -75.4662 > 9.91709e-05 > 1 > 27_ANS_22_26_28_34 $$$$ ZINC03972587 3D Structure written by MMmdl. 69 75 0 0 1 0 999 V2000 8.8445 -2.8237 -1.4128 C 0 0 0 0 0 0 8.9939 -1.5046 -0.8273 N 0 0 0 0 0 0 10.2535 -0.8953 -0.7466 C 0 0 0 0 0 0 10.1500 0.4188 -0.3941 C 0 0 0 0 0 0 8.7586 0.5772 -0.2558 C 0 0 0 0 0 0 8.0014 -0.6061 -0.3885 C 0 0 0 0 0 0 6.5912 -0.5896 -0.1600 C 0 0 0 0 0 0 5.9070 0.6737 -0.1116 C 0 0 0 0 0 0 6.7055 1.8422 -0.0060 C 0 0 0 0 0 0 8.1080 1.7970 -0.0240 C 0 0 0 0 0 0 4.4658 0.7649 -0.1410 C 0 0 0 0 0 0 3.7623 -0.4390 -0.0619 C 0 0 0 0 0 0 2.4217 -0.0802 -0.1102 C 0 0 0 0 0 0 1.2323 -0.8488 -0.1043 C 0 0 0 0 0 0 -0.0269 -0.2189 -0.1496 C 0 0 0 0 0 0 -0.1312 1.1913 -0.2140 C 0 0 0 0 0 0 1.0463 1.9596 -0.2462 C 0 0 0 0 0 0 2.3121 1.3405 -0.2018 C 0 0 0 0 0 0 3.6169 1.8904 -0.2474 N 0 0 0 0 0 0 3.8813 3.3087 -0.3950 C 0 0 0 0 0 0 3.9647 3.9866 0.9885 C 0 0 0 0 0 0 3.2013 6.2898 0.4414 C 0 0 0 0 0 0 3.6705 7.7387 0.2401 C 0 0 0 0 0 0 4.3007 8.3306 1.5184 C 0 0 0 0 0 0 5.3886 7.3746 2.0510 C 0 0 0 0 0 0 4.8720 5.9357 2.2025 C 0 0 0 0 0 0 4.9240 9.6935 1.2012 C 0 0 0 0 0 0 5.8147 9.7718 0.3675 O 0 0 0 0 0 0 4.4811 10.7658 1.8418 N 0 0 0 0 0 0 -1.3209 1.8839 -0.2563 O 0 0 0 0 0 0 -2.5293 1.1357 -0.2652 C 0 0 0 0 0 0 4.4199 -1.6808 0.0810 C 0 0 0 0 0 0 5.7980 -1.7422 0.0572 C 0 0 0 0 0 0 6.1621 -3.1208 0.5050 C 0 0 0 0 0 0 7.2623 -3.5377 0.8443 O 0 0 0 0 0 0 5.0175 -3.7999 0.6072 N 0 0 0 0 0 0 3.9285 -3.0580 0.3937 C 0 0 0 0 0 0 2.7753 -3.4539 0.4970 O 0 0 0 0 0 0 9.4631 -2.8930 -2.3079 H 0 0 0 0 0 0 9.1807 -3.5883 -0.7126 H 0 0 0 0 0 0 7.8143 -3.0007 -1.7154 H 0 0 0 0 0 0 11.1363 -1.4583 -1.0166 H 0 0 0 0 0 0 10.8970 1.1935 -0.2987 H 0 0 0 0 0 0 6.2918 2.8140 0.1422 H 0 0 0 0 0 0 8.6898 2.7011 0.0792 H 0 0 0 0 0 0 1.2312 -1.9206 -0.0852 H 0 0 0 0 0 0 -0.9027 -0.8500 -0.1389 H 0 0 0 0 0 0 0.9547 3.0315 -0.3146 H 0 0 0 0 0 0 4.7568 3.4585 -1.0238 H 0 0 0 0 0 0 3.0640 3.7318 -0.9783 H 0 0 0 0 0 0 3.0213 3.8625 1.5244 H 0 0 0 0 0 0 4.7088 3.4575 1.5862 H 0 0 0 0 0 0 2.8038 5.9205 -0.5044 H 0 0 0 0 0 0 2.3771 6.2595 1.1572 H 0 0 0 0 0 0 2.8270 8.3577 -0.0724 H 0 0 0 0 0 0 4.3838 7.7763 -0.5867 H 0 0 0 0 0 0 3.5260 8.4517 2.2778 H 0 0 0 0 0 0 5.7550 7.7364 3.0138 H 0 0 0 0 0 0 6.2560 7.3795 1.3866 H 0 0 0 0 0 0 4.1079 5.8895 2.9813 H 0 0 0 0 0 0 5.6957 5.3008 2.5349 H 0 0 0 0 0 0 3.7488 10.7241 2.5321 H 0 0 0 0 0 0 4.9123 11.6504 1.6107 H 0 0 0 0 0 0 -2.5869 0.4805 -1.1356 H 0 0 0 0 0 0 -2.6371 0.5404 0.6426 H 0 0 0 0 0 0 -3.3768 1.8194 -0.3123 H 0 0 0 0 0 0 4.9746 -4.7573 0.9068 H 0 0 0 0 0 0 4.3195 5.4296 0.9174 N 0 3 0 0 0 0 5.0681 5.5170 0.2424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 68 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 26 68 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03972587 > 50.333 > 8.64136e-05 > 1 $$$$ ZINC03972800 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -0.2469 4.6269 -1.0422 C 0 0 0 0 0 0 0.6559 5.0444 0.1202 C 0 0 0 0 0 0 1.5350 4.2051 0.7212 C 0 0 0 0 0 0 1.7482 2.7688 0.4753 C 0 0 0 0 0 0 0.6793 1.8720 0.2560 C 0 0 0 0 0 0 0.9262 0.5060 0.0195 C 0 0 0 0 0 0 2.2472 0.0182 -0.0056 C 0 0 0 0 0 0 3.3176 0.9064 0.2280 C 0 0 0 0 0 0 3.0675 2.2715 0.4647 C 0 0 0 0 0 0 2.4642 -1.2917 -0.2271 N 0 0 0 0 0 0 3.4132 -1.9837 -0.8797 C 0 0 0 0 0 0 4.1638 -1.3887 -1.9186 C 0 0 0 0 0 0 5.1478 -2.1318 -2.5992 C 0 0 0 0 0 0 5.3719 -3.4757 -2.2445 C 0 0 0 0 0 0 4.6291 -4.0786 -1.2118 C 0 0 0 0 0 0 3.6475 -3.3306 -0.5311 C 0 0 0 0 0 0 6.5979 -4.4387 -3.1277 S 0 0 0 0 0 0 7.4424 -3.5421 -3.9309 O 0 0 0 0 0 0 7.1782 -5.4295 -2.2163 O 0 0 0 0 0 0 5.6513 -5.3197 -4.2523 N 0 0 2 0 0 0 5.2523 -4.7172 -5.5220 C 0 0 0 0 0 0 6.3715 -4.9192 -6.5729 C 0 0 0 0 0 0 7.3603 -2.6239 -6.7954 C 0 0 0 0 0 0 7.8067 -1.7458 -7.9614 C 0 0 0 0 0 0 8.0428 -2.7354 -9.1059 C 0 0 0 0 0 0 7.3003 -4.0197 -8.7026 C 0 0 0 0 0 0 0.5969 6.4259 0.6206 C 0 0 0 0 0 0 1.4527 6.8932 1.3828 O 0 0 0 0 0 0 -0.5161 7.1126 0.1310 N 0 0 0 0 0 0 -0.7749 8.3348 0.4558 C 0 0 0 0 0 0 -0.0599 9.1582 1.2888 N 0 0 0 0 0 0 -1.8898 8.9292 -0.0688 N 0 0 0 0 0 0 -1.2677 4.4771 -0.6910 H 0 0 0 0 0 0 -0.2622 5.3994 -1.8119 H 0 0 0 0 0 0 0.0973 3.7186 -1.5319 H 0 0 0 0 0 0 2.1542 4.5982 1.5169 H 0 0 0 0 0 0 -0.3408 2.2257 0.2836 H 0 0 0 0 0 0 0.0903 -0.1576 -0.1456 H 0 0 0 0 0 0 4.3359 0.5470 0.2374 H 0 0 0 0 0 0 3.8974 2.9404 0.6412 H 0 0 0 0 0 0 1.7549 -1.8710 0.1999 H 0 0 0 0 0 0 3.9879 -0.3588 -2.1955 H 0 0 0 0 0 0 5.7308 -1.6718 -3.3819 H 0 0 0 0 0 0 4.8218 -5.1060 -0.9380 H 0 0 0 0 0 0 3.0872 -3.7960 0.2677 H 0 0 0 0 0 0 4.9830 -5.9426 -3.7954 H 0 0 0 0 0 0 4.3219 -5.1760 -5.8612 H 0 0 0 0 0 0 5.0352 -3.6621 -5.3480 H 0 0 0 0 0 0 7.3162 -5.1975 -6.0995 H 0 0 0 0 0 0 6.0999 -5.7704 -7.2001 H 0 0 0 0 0 0 6.7702 -2.0720 -6.0623 H 0 0 0 0 0 0 8.2443 -3.0186 -6.2897 H 0 0 0 0 0 0 8.6942 -1.1557 -7.7245 H 0 0 0 0 0 0 7.0130 -1.0465 -8.2305 H 0 0 0 0 0 0 9.1091 -2.9389 -9.2237 H 0 0 0 0 0 0 7.6862 -2.3352 -10.0568 H 0 0 0 0 0 0 8.0248 -4.8254 -8.5635 H 0 0 0 0 0 0 6.5940 -4.3432 -9.4692 H 0 0 0 0 0 0 0.7840 8.7819 1.7157 H 0 0 0 0 0 0 -0.2633 10.1075 1.5484 H 0 0 0 0 0 0 -2.4990 8.4192 -0.6893 H 0 0 0 0 0 0 -2.2000 9.8680 0.1152 H 0 0 0 0 0 0 6.6038 -3.7259 -7.4278 N 0 3 0 0 0 0 5.7031 -3.3481 -7.6850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 63 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03972800 > -28.735 > 6.92628e-05 > 1 > 20_S_17_21_46 $$$$ ZINC03972824 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -1.9570 -0.9704 2.3871 C 0 0 0 0 0 0 -1.2943 -0.1698 3.3557 O 0 0 0 0 0 0 -1.6110 -0.3590 4.6829 C 0 0 0 0 0 0 -2.5494 -1.3096 5.1520 C 0 0 0 0 0 0 -2.8112 -1.4247 6.5298 C 0 0 0 0 0 0 -2.1403 -0.6033 7.4542 C 0 0 0 0 0 0 -1.1890 0.3423 7.0031 C 0 0 0 0 0 0 -0.9455 0.4593 5.6177 C 0 0 0 0 0 0 -0.4841 1.2255 7.8678 N 0 0 0 0 0 0 -0.2170 1.0759 9.1728 C 0 0 0 0 0 0 -0.5410 0.1027 9.8601 O 0 0 0 0 0 0 0.4671 2.1089 9.6865 N 0 0 0 0 0 0 0.8546 2.1218 11.0391 C 0 0 0 0 0 0 2.0000 1.4050 11.4402 C 0 0 0 0 0 0 2.2218 1.1591 12.8055 C 0 0 0 0 0 0 1.2920 1.6258 13.7577 C 0 0 0 0 0 0 0.2393 2.4802 13.3640 C 0 0 0 0 0 0 0.0192 2.7285 11.9978 C 0 0 0 0 0 0 1.2941 1.0326 15.1515 C 0 0 0 0 0 0 0.7782 -0.4284 15.0895 C 0 0 1 0 0 0 1.5546 -1.0370 14.6217 H 0 0 0 0 0 0 0.4792 -1.0035 16.4849 C 0 0 0 0 0 0 -0.7732 -0.4961 16.9096 O 0 0 0 0 0 0 -0.4332 -1.3556 13.0688 C 0 0 0 0 0 0 -1.8394 -1.3941 12.4552 C 0 0 1 0 0 0 -2.1031 -0.4130 12.0534 H 0 0 0 0 0 0 -2.0033 -2.4542 11.3571 C 0 0 0 0 0 0 -3.3032 -2.2733 10.8145 O 0 0 0 0 0 0 -3.7122 -3.1150 9.8039 C 0 0 0 0 0 0 -2.8888 -4.0990 9.2005 C 0 0 0 0 0 0 -3.3939 -4.9151 8.1691 C 0 0 0 0 0 0 -4.7217 -4.7598 7.7293 C 0 0 0 0 0 0 -5.5444 -3.7837 8.3208 C 0 0 0 0 0 0 -5.0386 -2.9669 9.3504 C 0 0 0 0 0 0 -2.7128 -1.7241 13.5193 O 0 0 0 0 0 0 -3.0358 -0.8104 2.4077 H 0 0 0 0 0 0 -1.7453 -2.0304 2.5335 H 0 0 0 0 0 0 -1.6032 -0.6987 1.3926 H 0 0 0 0 0 0 -3.0858 -1.9586 4.4765 H 0 0 0 0 0 0 -3.5351 -2.1458 6.8795 H 0 0 0 0 0 0 -2.3814 -0.7118 8.5011 H 0 0 0 0 0 0 -0.2325 1.1807 5.2467 H 0 0 0 0 0 0 -0.0872 2.0294 7.4115 H 0 0 0 0 0 0 0.6835 2.9164 9.1238 H 0 0 0 0 0 0 2.6537 0.9606 10.7021 H 0 0 0 0 0 0 3.0503 0.5283 13.0970 H 0 0 0 0 0 0 -0.4603 2.8763 14.0881 H 0 0 0 0 0 0 -0.8442 3.3019 11.6883 H 0 0 0 0 0 0 2.3018 1.0711 15.5689 H 0 0 0 0 0 0 0.6664 1.6379 15.8088 H 0 0 0 0 0 0 0.4251 -2.0937 16.4519 H 0 0 0 0 0 0 1.2636 -0.7430 17.1987 H 0 0 0 0 0 0 -0.9313 -0.7547 17.8125 H 0 0 0 0 0 0 0.2853 -0.9748 12.3409 H 0 0 0 0 0 0 -0.1181 -2.3630 13.3450 H 0 0 0 0 0 0 -1.2520 -2.3057 10.5802 H 0 0 0 0 0 0 -1.8805 -3.4610 11.7608 H 0 0 0 0 0 0 -1.8642 -4.2484 9.5031 H 0 0 0 0 0 0 -2.7610 -5.6627 7.7126 H 0 0 0 0 0 0 -5.1085 -5.3880 6.9391 H 0 0 0 0 0 0 -6.5642 -3.6608 7.9849 H 0 0 0 0 0 0 -5.6773 -2.2189 9.7968 H 0 0 0 0 0 0 -3.5537 -1.9405 13.1240 H 0 0 0 0 0 0 -0.4595 -0.5015 14.2753 N 0 3 0 0 0 0 -0.7048 0.4336 13.9890 H 0 0 0 0 0 0 -1.2109 -0.8293 14.8779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 64 1 0 0 0 22 23 1 0 0 0 22 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 24 64 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 M CHG 1 64 1 M END > ZINC03972824 > 20_S_64_22_19_21 > 25_S_35_27_24_26 > -0.859353 > 9.91147e-05 > 1 > 20_S_64_22_19_21 > 25_S_35_27_24_26 $$$$ ZINC03973552 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 -11.3602 7.2608 -5.0139 C 0 0 0 0 0 0 -9.9502 7.9108 -4.9897 C 0 0 1 0 0 0 -9.2760 7.3519 -3.6925 C 0 0 0 0 0 0 -7.8471 6.8677 -3.8465 C 0 0 0 0 0 0 -7.2460 6.6331 -5.0304 C 0 0 0 0 0 0 -7.9796 6.9256 -6.2456 C 0 0 0 0 0 0 -9.1887 7.5173 -6.2629 C 0 0 0 0 0 0 -9.8276 7.9696 -7.5665 C 0 0 0 0 0 0 -9.9630 9.4995 -7.5792 C 0 0 0 0 0 0 -10.6736 10.0358 -6.3123 C 0 0 1 0 0 0 -11.6918 9.6579 -6.3964 H 0 0 0 0 0 0 -10.0947 9.4770 -4.9708 C 0 0 2 0 0 0 -10.8579 9.6856 -4.2185 H 0 0 0 0 0 0 -8.8565 10.2937 -4.4647 C 0 0 2 0 0 0 -8.6483 10.0132 -3.4334 H 0 0 0 0 0 0 -9.0931 11.8293 -4.4348 C 0 0 0 0 0 0 -9.6517 12.4254 -5.7600 C 0 0 1 0 0 0 -10.8592 11.5659 -6.1939 C 0 0 1 0 0 0 -11.5788 11.6229 -5.3758 H 0 0 0 0 0 0 -11.5320 12.3527 -7.3172 C 0 0 0 0 0 0 -11.2799 13.8293 -6.9377 C 0 0 0 0 0 0 -10.3405 13.8444 -5.6909 C 0 0 1 0 0 0 -11.1456 14.1228 -4.3835 C 0 0 0 0 0 0 -12.3119 13.7439 -4.2496 O 0 0 0 0 0 0 -10.4377 14.9117 -3.2683 C 0 0 0 0 0 0 -11.0242 14.6925 -1.9893 O 0 0 0 0 0 0 -9.3806 14.8772 -5.8618 O 0 0 0 0 0 0 -8.5035 12.4955 -6.8199 C 0 0 0 0 0 0 -7.6740 9.9788 -5.1671 O 0 0 0 0 0 0 -5.9429 6.1635 -5.1516 N 0 0 0 0 0 0 -5.4791 5.6678 -3.8927 O 0 0 0 0 0 0 -5.0419 4.3155 -4.0115 C 0 0 0 0 0 0 -4.5368 3.8164 -2.6552 C 0 0 0 0 0 0 -4.1781 2.6501 -2.5243 O 0 0 0 0 0 0 -4.5332 4.7112 -1.6597 N 0 0 0 0 0 0 -3.9420 4.5596 -0.3342 C 0 0 0 0 0 0 -2.5593 3.9259 -0.3171 C 0 0 0 0 0 0 -2.2745 2.8266 0.5127 C 0 0 0 0 0 0 -0.9792 2.2820 0.4862 C 0 0 0 0 0 0 0.0123 2.7729 -0.2816 N 0 0 0 0 0 0 -0.2644 3.8252 -1.0745 C 0 0 0 0 0 0 -1.5266 4.4407 -1.1238 C 0 0 0 0 0 0 -11.9118 7.4819 -4.0992 H 0 0 0 0 0 0 -11.9881 7.5899 -5.8384 H 0 0 0 0 0 0 -11.2902 6.1753 -5.0956 H 0 0 0 0 0 0 -9.8114 6.4740 -3.3281 H 0 0 0 0 0 0 -9.3402 8.0574 -2.8660 H 0 0 0 0 0 0 -7.3368 6.6728 -2.9148 H 0 0 0 0 0 0 -7.4992 6.7294 -7.1931 H 0 0 0 0 0 0 -9.2253 7.6495 -8.4174 H 0 0 0 0 0 0 -10.7987 7.4939 -7.6961 H 0 0 0 0 0 0 -8.9619 9.8997 -7.6769 H 0 0 0 0 0 0 -10.5019 9.8103 -8.4742 H 0 0 0 0 0 0 -8.1808 12.3485 -4.1389 H 0 0 0 0 0 0 -9.7977 11.9973 -3.6211 H 0 0 0 0 0 0 -11.0790 12.1259 -8.2823 H 0 0 0 0 0 0 -12.5962 12.1244 -7.3881 H 0 0 0 0 0 0 -10.8293 14.3465 -7.7854 H 0 0 0 0 0 0 -12.2237 14.3440 -6.7484 H 0 0 0 0 0 0 -9.3858 14.6267 -3.2426 H 0 0 0 0 0 0 -10.4821 15.9715 -3.5192 H 0 0 0 0 0 0 -10.6055 15.2590 -1.3611 H 0 0 0 0 0 0 -8.8501 14.6396 -6.6076 H 0 0 0 0 0 0 -8.8424 12.8475 -7.7934 H 0 0 0 0 0 0 -7.6979 13.1517 -6.4905 H 0 0 0 0 0 0 -8.0026 11.5531 -6.9902 H 0 0 0 0 0 0 -7.5986 9.0328 -5.1925 H 0 0 0 0 0 0 -5.7448 5.4946 -5.8848 H 0 0 0 0 0 0 -4.2298 4.2299 -4.7352 H 0 0 0 0 0 0 -5.8601 3.6715 -4.3380 H 0 0 0 0 0 0 -4.8706 5.6254 -1.9268 H 0 0 0 0 0 0 -4.6231 3.9645 0.2755 H 0 0 0 0 0 0 -3.8786 5.5407 0.1365 H 0 0 0 0 0 0 -3.0321 2.3884 1.1447 H 0 0 0 0 0 0 -0.7304 1.4326 1.1052 H 0 0 0 0 0 0 0.5477 4.1929 -1.6842 H 0 0 0 0 0 0 -1.6962 5.2823 -1.7782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 68 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 69 1 0 0 0 32 70 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 71 1 0 0 0 36 37 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 74 1 0 0 0 39 40 1 0 0 0 39 75 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 41 76 1 0 0 0 42 77 1 0 0 0 M END > ZINC03973552 > 2_S_7_12_3_1 > 10_R_12_18_9_11 > 12_S_14_2_10_13 > 14_S_29_12_16_15 > 17_S_22_18_16_28 > 18_S_17_10_20_19 > 22_S_27_23_17_21 > 45.2138 > 5.96619e-05 > 1 > 2_S_7_12_3_1 > 10_R_12_18_9_11 > 12_S_14_2_10_13 > 14_S_29_12_16_15 > 17_S_22_18_16_28 > 18_S_17_10_20_19 > 22_S_27_23_17_21 $$$$ ZINC03974221 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4709 -0.0136 -2.5295 C 0 0 0 0 0 0 0.7770 -0.0154 -1.0243 C 0 0 0 0 0 0 2.2529 0.3418 -0.7800 C 0 0 0 0 0 0 -0.1829 0.9290 -0.2746 C 0 0 0 0 0 0 -0.1235 0.7945 1.2574 C 0 0 0 0 0 0 -1.0800 1.6822 1.9078 N 0 0 0 0 0 0 -0.9285 3.0384 2.1942 C 0 0 0 0 0 0 -2.0669 3.4511 2.7868 C 0 0 0 0 0 0 -2.9714 2.4045 2.9051 N 0 0 0 0 0 0 -2.3245 1.3745 2.3519 C 0 0 0 0 0 0 -3.0142 -0.2413 2.1917 S 0 0 0 0 0 0 -4.6185 0.0411 3.0215 C 0 0 0 0 0 0 -5.5320 -1.1832 3.0871 C 0 0 0 0 0 0 -6.5295 -1.1413 3.8027 O 0 0 0 0 0 0 -5.1672 -2.2423 2.3431 N 0 0 0 0 0 0 -5.7872 -3.5114 2.1837 C 0 0 0 0 0 0 -5.0242 -4.5255 1.5651 C 0 0 0 0 0 0 -5.5695 -5.8073 1.3574 C 0 0 0 0 0 0 -6.8882 -6.0860 1.7618 C 0 0 0 0 0 0 -7.6607 -5.0796 2.3709 C 0 0 0 0 0 0 -7.1169 -3.7972 2.5794 C 0 0 0 0 0 0 -2.1747 4.8048 3.1815 N 0 0 0 0 0 0 -1.1536 5.6879 2.9432 C 0 0 0 0 0 0 -1.2522 6.8638 3.3074 O 0 0 0 0 0 0 -0.0232 5.2326 2.2997 N 0 0 0 0 0 0 0.1979 3.9360 1.9402 C 0 0 0 0 0 0 1.2471 3.5161 1.4476 O 0 0 0 0 0 0 1.0661 6.2005 2.0568 C 0 0 0 0 0 0 0.8472 6.9134 0.7192 C 0 0 0 0 0 0 0.0954 6.4537 -0.1333 O 0 0 0 0 0 0 1.4985 8.0484 0.5083 N 0 0 0 0 0 0 -3.3988 5.2578 3.8476 C 0 0 0 0 0 0 0.6142 0.9770 -2.9630 H 0 0 0 0 0 0 1.1199 -0.7067 -3.0658 H 0 0 0 0 0 0 -0.5586 -0.3154 -2.7255 H 0 0 0 0 0 0 0.6106 -1.0310 -0.6614 H 0 0 0 0 0 0 2.4664 1.3703 -1.0743 H 0 0 0 0 0 0 2.5293 0.2350 0.2686 H 0 0 0 0 0 0 2.9153 -0.3094 -1.3511 H 0 0 0 0 0 0 -1.2054 0.7252 -0.5964 H 0 0 0 0 0 0 0.0215 1.9612 -0.5643 H 0 0 0 0 0 0 -0.3216 -0.2351 1.5546 H 0 0 0 0 0 0 0.8722 1.0197 1.6365 H 0 0 0 0 0 0 -4.4376 0.3873 4.0398 H 0 0 0 0 0 0 -5.1564 0.8367 2.5051 H 0 0 0 0 0 0 -4.2875 -2.1109 1.8655 H 0 0 0 0 0 0 -4.0101 -4.3313 1.2478 H 0 0 0 0 0 0 -4.9755 -6.5774 0.8873 H 0 0 0 0 0 0 -7.3082 -7.0690 1.6033 H 0 0 0 0 0 0 -8.6750 -5.2879 2.6788 H 0 0 0 0 0 0 -7.7441 -3.0489 3.0398 H 0 0 0 0 0 0 1.1364 6.9369 2.8591 H 0 0 0 0 0 0 2.0492 5.7275 2.0368 H 0 0 0 0 0 0 2.1022 8.4419 1.2111 H 0 0 0 0 0 0 1.3418 8.5152 -0.3711 H 0 0 0 0 0 0 -3.1698 5.6601 4.8352 H 0 0 0 0 0 0 -3.8783 6.0455 3.2648 H 0 0 0 0 0 0 -4.1274 4.4579 3.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 23 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03974221 > -82.0425 > 7.5611e-05 > 1 $$$$ ZINC03974221 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.6253 3.0573 -3.8270 C 0 0 0 0 0 0 -2.8118 1.8738 -2.8657 C 0 0 0 0 0 0 -1.7605 0.7875 -3.1499 C 0 0 0 0 0 0 -2.7766 2.3538 -1.4018 C 0 0 0 0 0 0 -3.2065 1.2817 -0.3874 C 0 0 0 0 0 0 -3.1703 1.7984 0.9914 N 0 0 0 0 0 0 -2.0853 1.9240 1.8258 C 0 0 0 0 0 0 -2.5136 2.3933 3.0110 C 0 0 0 0 0 0 -4.2582 2.1879 1.6916 C 0 0 0 0 0 0 -5.9515 1.9966 1.2119 S 0 0 0 0 0 0 -6.4622 0.3542 1.8488 C 0 0 0 0 0 0 -5.4418 -0.1868 2.8492 C 0 0 0 0 0 0 -5.3574 0.3542 3.9515 O 0 0 0 0 0 0 -4.5723 -1.1017 2.3876 N 0 0 0 0 0 0 -3.2622 -1.3592 2.8761 C 0 0 0 0 0 0 -2.2858 -1.7519 1.9353 C 0 0 0 0 0 0 -0.9523 -1.9633 2.3352 C 0 0 0 0 0 0 -0.5843 -1.7937 3.6828 C 0 0 0 0 0 0 -1.5554 -1.4267 4.6327 C 0 0 0 0 0 0 -2.8901 -1.2167 4.2353 C 0 0 0 0 0 0 -1.6372 2.5112 4.1120 N 0 0 0 0 0 0 -0.3229 2.1529 3.9813 C 0 0 0 0 0 0 0.4202 2.1995 4.9607 O 0 0 0 0 0 0 0.1316 1.7476 2.7490 N 0 0 0 0 0 0 -0.6522 1.5449 1.6533 C 0 0 0 0 0 0 -0.2614 1.0739 0.5846 O 0 0 0 0 0 0 1.5767 1.4698 2.6031 C 0 0 0 0 0 0 2.2887 2.7572 2.1754 C 0 0 0 0 0 0 1.6435 3.7715 1.9269 O 0 0 0 0 0 0 3.6101 2.7439 2.0813 N 0 0 0 0 0 0 -2.1412 2.9663 5.4131 C 0 0 0 0 0 0 -1.6552 3.5364 -3.6883 H 0 0 0 0 0 0 -2.6869 2.7347 -4.8672 H 0 0 0 0 0 0 -3.3945 3.8162 -3.6796 H 0 0 0 0 0 0 -3.7975 1.4500 -3.0658 H 0 0 0 0 0 0 -0.7532 1.1376 -2.9197 H 0 0 0 0 0 0 -1.9385 -0.1176 -2.5703 H 0 0 0 0 0 0 -1.7730 0.4963 -4.2011 H 0 0 0 0 0 0 -3.4390 3.2149 -1.2985 H 0 0 0 0 0 0 -1.7740 2.7150 -1.1666 H 0 0 0 0 0 0 -4.2081 0.9203 -0.6203 H 0 0 0 0 0 0 -2.5531 0.4109 -0.4354 H 0 0 0 0 0 0 -7.4352 0.4423 2.3338 H 0 0 0 0 0 0 -6.5849 -0.3346 1.0124 H 0 0 0 0 0 0 -4.7813 -1.4906 1.4793 H 0 0 0 0 0 0 -2.5417 -1.8867 0.8935 H 0 0 0 0 0 0 -0.2119 -2.2660 1.6070 H 0 0 0 0 0 0 0.4361 -1.9733 3.9935 H 0 0 0 0 0 0 -1.2802 -1.3275 5.6739 H 0 0 0 0 0 0 -3.6157 -0.9629 4.9951 H 0 0 0 0 0 0 2.0255 1.0978 3.5259 H 0 0 0 0 0 0 1.7798 0.6907 1.8659 H 0 0 0 0 0 0 4.1517 1.9189 2.2869 H 0 0 0 0 0 0 4.0689 3.5982 1.7994 H 0 0 0 0 0 0 -2.1248 2.1462 6.1337 H 0 0 0 0 0 0 -1.5167 3.7686 5.8124 H 0 0 0 0 0 0 -3.1603 3.3487 5.3690 H 0 0 0 0 0 0 -3.8635 2.5863 2.9142 N 0 3 0 0 0 0 -4.5046 2.8108 3.6660 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 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 21 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03974221 > -81.0073 > 0.000140564 > 1 $$$$ ZINC03974617 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 4.6413 -1.1810 -0.6400 C 0 0 0 0 0 0 5.9750 -1.6194 -0.5264 C 0 0 0 0 0 0 6.2768 -2.8363 0.1320 C 0 0 0 0 0 0 5.2177 -3.5960 0.6644 C 0 0 0 0 0 0 3.8853 -3.1565 0.5488 C 0 0 0 0 0 0 3.5812 -1.9448 -0.1041 C 0 0 0 0 0 0 2.1715 -1.5214 -0.1721 C 0 0 0 0 0 0 1.6675 -0.2677 -0.1338 C 0 0 0 0 0 0 0.2414 0.0019 -0.2492 C 0 0 0 0 0 0 -0.6042 -0.8847 -0.3932 O 0 0 0 0 0 0 -0.0628 1.3213 -0.1794 N 0 0 0 0 0 0 1.0109 2.1996 -0.0005 C 0 0 0 0 0 0 0.8412 3.4845 0.0371 N 0 0 0 0 0 0 1.9833 4.2638 0.2071 C 0 0 0 0 0 0 2.3544 4.6948 1.5084 C 0 0 0 0 0 0 3.5070 5.4884 1.7065 C 0 0 0 0 0 0 4.2610 5.8412 0.5767 C 0 0 0 0 0 0 3.8971 5.4389 -0.6913 C 0 0 0 0 0 0 2.7565 4.6520 -0.9160 C 0 0 0 0 0 0 4.7895 5.9185 -1.5944 O 0 0 0 0 0 0 5.7316 6.6495 -0.8516 C 0 0 0 0 0 0 5.3929 6.5863 0.5102 O 0 0 0 0 0 0 2.5316 1.2363 0.1290 S 0 0 0 0 0 0 -1.4284 1.7645 -0.2217 C 0 0 0 0 0 0 -2.2532 1.4444 -1.3387 C 0 0 0 0 0 0 -3.5975 1.8763 -1.4003 C 0 0 0 0 0 0 -4.0930 2.6309 -0.3268 C 0 0 0 0 0 0 -3.3054 2.9463 0.7596 C 0 0 0 0 0 0 -1.9681 2.5301 0.8475 C 0 0 0 0 0 0 -4.0262 3.6767 1.6475 O 0 0 0 0 0 0 -5.3042 3.8157 1.0813 C 0 0 0 0 0 0 -5.3336 3.1533 -0.1569 O 0 0 0 0 0 0 7.5488 -3.3398 0.2904 O 0 0 0 0 0 0 8.6407 -2.5829 -0.2333 C 0 0 0 0 0 0 9.9518 -3.3162 0.0584 C 0 0 0 0 0 0 11.0297 -2.8521 -0.2919 O 0 0 0 0 0 0 9.8763 -4.4736 0.7048 N 0 0 0 0 0 0 4.4462 -0.2597 -1.1666 H 0 0 0 0 0 0 6.7473 -1.0016 -0.9583 H 0 0 0 0 0 0 5.4292 -4.5267 1.1698 H 0 0 0 0 0 0 3.0933 -3.7571 0.9727 H 0 0 0 0 0 0 1.4722 -2.3343 -0.3207 H 0 0 0 0 0 0 1.7524 4.4172 2.3617 H 0 0 0 0 0 0 3.7987 5.8183 2.6923 H 0 0 0 0 0 0 2.4855 4.3567 -1.9187 H 0 0 0 0 0 0 5.7288 7.6894 -1.1806 H 0 0 0 0 0 0 6.7255 6.2265 -1.0020 H 0 0 0 0 0 0 -1.8583 0.8579 -2.1560 H 0 0 0 0 0 0 -4.2266 1.6334 -2.2434 H 0 0 0 0 0 0 -1.3780 2.7959 1.7120 H 0 0 0 0 0 0 -6.0491 3.3788 1.7475 H 0 0 0 0 0 0 -5.5263 4.8734 0.9354 H 0 0 0 0 0 0 8.5444 -2.4595 -1.3131 H 0 0 0 0 0 0 8.6847 -1.5952 0.2281 H 0 0 0 0 0 0 8.9590 -4.8030 0.9669 H 0 0 0 0 0 0 10.7204 -4.9804 0.9114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 23 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 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 M END > ZINC03974617 > 43.3249 > 5.98361e-05 > 1 $$$$ ZINC03974622 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 -4.5729 -9.1981 -1.6378 C 0 0 0 0 0 0 -5.5660 -10.0530 -1.1217 C 0 0 0 0 0 0 -6.7073 -9.5174 -0.4768 C 0 0 0 0 0 0 -6.8255 -8.1188 -0.3660 C 0 0 0 0 0 0 -5.8309 -7.2660 -0.8814 C 0 0 0 0 0 0 -4.6922 -7.7979 -1.5250 C 0 0 0 0 0 0 -3.6075 -6.9578 -2.0624 C 0 0 0 0 0 0 -3.1474 -5.7767 -1.5932 C 0 0 0 0 0 0 -2.0777 -5.0416 -2.2492 C 0 0 0 0 0 0 -1.5075 -5.4404 -3.2680 O 0 0 0 0 0 0 -1.7757 -3.8744 -1.6310 N 0 0 0 0 0 0 -2.5968 -3.5183 -0.5410 C 0 0 0 0 0 0 -2.6733 -2.3709 0.0713 N 0 0 0 0 0 0 -2.0282 -1.2196 -0.3843 C 0 0 0 0 0 0 -2.4583 -0.5663 -1.5723 C 0 0 0 0 0 0 -1.7844 0.5796 -2.0524 C 0 0 0 0 0 0 -0.6934 1.0560 -1.3100 C 0 0 0 0 0 0 -0.2988 0.4519 -0.1348 C 0 0 0 0 0 0 -0.9578 -0.6801 0.3695 C 0 0 0 0 0 0 0.7724 1.1087 0.3774 O 0 0 0 0 0 0 1.0611 2.1378 -0.5334 C 0 0 0 0 0 0 0.1188 2.1100 -1.5748 O 0 0 0 0 0 0 -3.6095 -4.9408 -0.1221 S 0 0 0 0 0 0 -0.5523 -3.2141 -1.9719 C 0 0 0 0 0 0 0.5220 -3.1795 -1.0385 C 0 0 0 0 0 0 1.7134 -2.4781 -1.3324 C 0 0 0 0 0 0 1.8004 -1.8246 -2.5709 C 0 0 0 0 0 0 0.7734 -1.8740 -3.4898 C 0 0 0 0 0 0 -0.4167 -2.5703 -3.2300 C 0 0 0 0 0 0 1.1132 -1.1583 -4.5912 O 0 0 0 0 0 0 2.3912 -0.6385 -4.3304 C 0 0 0 0 0 0 2.8175 -1.0747 -3.0650 O 0 0 0 0 0 0 -7.7263 -10.2750 0.0565 O 0 0 0 0 0 0 -7.6282 -11.6964 -0.0409 C 0 0 0 0 0 0 -8.8557 -12.3351 0.6126 C 0 0 0 0 0 0 -8.9900 -13.5516 0.6573 O 0 0 0 0 0 0 -9.7690 -11.5210 1.1286 N 0 0 0 0 0 0 -3.7075 -9.6289 -2.1209 H 0 0 0 0 0 0 -5.4243 -11.1170 -1.2342 H 0 0 0 0 0 0 -7.6925 -7.6937 0.1176 H 0 0 0 0 0 0 -5.9702 -6.1998 -0.7945 H 0 0 0 0 0 0 -3.1713 -7.3319 -2.9799 H 0 0 0 0 0 0 -3.2944 -0.9553 -2.1343 H 0 0 0 0 0 0 -2.0872 1.0676 -2.9664 H 0 0 0 0 0 0 -0.6259 -1.1418 1.2871 H 0 0 0 0 0 0 1.0186 3.1013 -0.0246 H 0 0 0 0 0 0 2.0606 1.9880 -0.9438 H 0 0 0 0 0 0 0.4287 -3.6701 -0.0807 H 0 0 0 0 0 0 2.5259 -2.4291 -0.6233 H 0 0 0 0 0 0 -1.2098 -2.5852 -3.9626 H 0 0 0 0 0 0 2.3495 0.4513 -4.3453 H 0 0 0 0 0 0 3.0899 -0.9851 -5.0927 H 0 0 0 0 0 0 -7.5864 -12.0117 -1.0845 H 0 0 0 0 0 0 -6.7345 -12.0593 0.4691 H 0 0 0 0 0 0 -9.6012 -10.5281 1.0608 H 0 0 0 0 0 0 -10.5877 -11.9103 1.5650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 23 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 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 M END > ZINC03974622 > 49.2341 > 8.08936e-05 > 1 $$$$ ZINC03974842 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 1.7377 1.4957 4.9238 C 0 0 0 0 0 0 1.1061 0.8287 3.7942 N 0 0 0 0 0 0 1.7005 0.0058 2.9253 C 0 0 0 0 0 0 2.8763 -0.3529 2.9155 O 0 0 0 0 0 0 0.6487 -0.4325 1.9198 C 0 0 1 0 0 0 0.4542 -1.9744 1.8830 C 0 0 0 0 0 0 -0.8844 -2.3386 1.3564 N 0 0 0 0 0 0 -1.9769 -1.8009 2.1983 C 0 0 0 0 0 0 -1.9331 -0.2549 2.2610 C 0 0 0 0 0 0 -0.5395 0.1667 2.6250 C 0 0 0 0 0 0 -0.2340 0.9057 3.6302 N 0 0 0 0 0 0 -1.0289 -3.0308 0.1971 C 0 0 0 0 0 0 -0.0469 -3.4185 -0.4383 O 0 0 0 0 0 0 -2.4356 -3.3845 -0.3453 C 0 0 1 0 0 0 -2.9913 -3.7872 0.5003 H 0 0 0 0 0 0 -3.2553 -2.1955 -0.9020 C 0 0 0 0 0 0 -4.5287 -2.6797 -1.3074 O 0 0 0 0 0 0 -5.3131 -1.6860 -1.9498 C 0 0 0 0 0 0 -6.6370 -2.2395 -2.4432 C 0 0 0 0 0 0 -7.2715 -1.6576 -3.5609 C 0 0 0 0 0 0 -8.5107 -2.1542 -4.0114 C 0 0 0 0 0 0 -9.1235 -3.2314 -3.3424 C 0 0 0 0 0 0 -8.4979 -3.8105 -2.2214 C 0 0 0 0 0 0 -7.2586 -3.3139 -1.7716 C 0 0 0 0 0 0 -2.3958 -4.5179 -1.2850 N 0 0 0 0 0 0 -2.1132 -4.4733 -2.5939 C 0 0 0 0 0 0 -1.8274 -3.4455 -3.2027 O 0 0 0 0 0 0 -2.1965 -5.7826 -3.2145 C 0 0 0 0 0 0 -1.7461 -5.9433 -4.4732 C 0 0 0 0 0 0 -1.8018 -7.2346 -5.2556 C 0 0 0 0 0 0 0.9971 0.1541 0.5063 C 0 0 0 0 0 0 -0.1030 0.8712 -0.2672 C 0 0 0 0 0 0 -0.7174 0.2369 -1.3675 C 0 0 0 0 0 0 -1.7232 0.8999 -2.0970 C 0 0 0 0 0 0 -2.1180 2.2009 -1.7318 C 0 0 0 0 0 0 -1.4957 2.8448 -0.6453 C 0 0 0 0 0 0 -0.4839 2.1861 0.0792 C 0 0 0 0 0 0 1.1203 2.3128 5.2987 H 0 0 0 0 0 0 1.9017 0.7873 5.7362 H 0 0 0 0 0 0 2.7050 1.9091 4.6345 H 0 0 0 0 0 0 1.2748 -2.4345 1.3300 H 0 0 0 0 0 0 0.5426 -2.3881 2.8896 H 0 0 0 0 0 0 -2.9723 -2.1262 1.9061 H 0 0 0 0 0 0 -1.8465 -2.2009 3.2058 H 0 0 0 0 0 0 -2.2141 0.1710 1.2986 H 0 0 0 0 0 0 -2.6509 0.1241 2.9896 H 0 0 0 0 0 0 -3.3907 -1.4136 -0.1565 H 0 0 0 0 0 0 -2.7431 -1.7221 -1.7370 H 0 0 0 0 0 0 -5.5127 -0.8637 -1.2609 H 0 0 0 0 0 0 -4.7643 -1.2751 -2.7993 H 0 0 0 0 0 0 -6.8128 -0.8238 -4.0726 H 0 0 0 0 0 0 -8.9967 -1.7019 -4.8642 H 0 0 0 0 0 0 -10.0789 -3.6056 -3.6822 H 0 0 0 0 0 0 -8.9741 -4.6285 -1.7001 H 0 0 0 0 0 0 -6.7870 -3.7534 -0.9046 H 0 0 0 0 0 0 -2.5737 -5.4165 -0.8728 H 0 0 0 0 0 0 -2.6241 -6.6138 -2.6723 H 0 0 0 0 0 0 -1.3049 -5.0947 -4.9843 H 0 0 0 0 0 0 -0.7949 -7.5065 -5.5779 H 0 0 0 0 0 0 -2.1751 -8.0459 -4.6275 H 0 0 0 0 0 0 -2.3175 -6.3310 -7.0214 H 0 0 0 0 0 0 -2.7382 -7.9223 -6.9496 H 0 0 0 0 0 0 1.4101 -0.6341 -0.1243 H 0 0 0 0 0 0 1.8127 0.8760 0.5855 H 0 0 0 0 0 0 -0.4110 -0.7562 -1.6672 H 0 0 0 0 0 0 -2.1842 0.4127 -2.9442 H 0 0 0 0 0 0 -2.8865 2.7126 -2.2933 H 0 0 0 0 0 0 -1.7875 3.8489 -0.3721 H 0 0 0 0 0 0 -0.0065 2.6915 0.9075 H 0 0 0 0 0 0 -2.6824 -7.0606 -6.4248 N 0 3 0 0 0 0 -3.6075 -6.7961 -6.1149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 70 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 61 70 1 0 0 0 62 70 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03974842 > 5_S_3_10_6_31 > 14_R_25_12_16_15 > 21.4322 > 5.25127e-05 > 1 > 5_S_3_10_6_31 > 14_R_25_12_16_15 $$$$ ZINC03975101 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 0.1261 2.8708 2.4367 C 0 0 0 0 0 0 -0.2942 1.4380 2.0360 C 0 0 1 0 0 0 0.3034 0.4448 3.0831 C 0 0 0 0 0 0 -0.5780 0.1726 4.2853 C 0 0 0 0 0 0 -1.9124 0.3595 4.2882 C 0 0 0 0 0 0 -2.5311 0.8656 3.0785 C 0 0 0 0 0 0 -1.8356 1.3823 2.0464 C 0 0 0 0 0 0 -2.5628 1.9851 0.8465 C 0 0 0 0 0 0 -1.9845 1.5411 -0.5059 C 0 0 0 0 0 0 -0.4743 1.8166 -0.5365 C 0 0 1 0 0 0 -0.3661 2.8806 -0.3251 H 0 0 0 0 0 0 0.2141 1.0291 0.6113 C 0 0 1 0 0 0 -0.1473 0.0070 0.5335 H 0 0 0 0 0 0 1.7462 0.8800 0.3795 C 0 0 1 0 0 0 2.1981 0.3294 1.2044 H 0 0 0 0 0 0 2.0672 0.1058 -0.9304 C 0 0 0 0 0 0 1.0339 0.3038 -2.0935 C 0 0 1 0 0 0 0.2527 1.6192 -1.8931 C 0 0 1 0 0 0 0.9984 2.4120 -1.8658 H 0 0 0 0 0 0 -0.4774 1.8649 -3.2165 C 0 0 0 0 0 0 0.4471 1.2399 -4.2842 C 0 0 0 0 0 0 1.6199 0.5321 -3.5395 C 0 0 1 0 0 0 2.9076 1.4145 -3.6111 C 0 0 0 0 0 0 2.8562 2.6343 -3.4358 O 0 0 0 0 0 0 4.2408 0.7141 -3.9330 C 0 0 0 0 0 0 5.3640 1.5762 -3.7844 O 0 0 0 0 0 0 1.8693 -0.7214 -4.1590 O 0 0 0 0 0 0 0.0631 -0.9246 -2.1230 C 0 0 0 0 0 0 2.4018 2.1325 0.3450 O 0 0 0 0 0 0 -2.7266 0.0990 5.3851 N 0 0 0 0 0 0 -1.9256 -0.0824 6.5564 O 0 0 0 0 0 0 -2.3092 0.8358 7.5779 C 0 0 0 0 0 0 -1.4350 0.6268 8.8172 C 0 0 0 0 0 0 -1.5264 1.3943 9.7719 O 0 0 0 0 0 0 -0.5837 -0.4032 8.7740 N 0 0 0 0 0 0 0.1466 -0.9784 9.8974 C 0 0 0 0 0 0 -0.6874 -1.1539 11.1563 C 0 0 0 0 0 0 -0.4467 -0.3861 12.3104 C 0 0 0 0 0 0 -1.2647 -0.5888 13.4340 C 0 0 0 0 0 0 -2.2779 -1.5597 13.3631 C 0 0 0 0 0 0 -2.4353 -2.2795 12.1666 C 0 0 0 0 0 0 -1.6568 -2.0897 11.0841 N 0 0 0 0 0 0 -0.2566 3.6289 1.7557 H 0 0 0 0 0 0 -0.2487 3.1194 3.4300 H 0 0 0 0 0 0 1.2095 2.9823 2.4725 H 0 0 0 0 0 0 1.2745 0.7967 3.4336 H 0 0 0 0 0 0 0.4838 -0.5334 2.6368 H 0 0 0 0 0 0 -0.0664 -0.2298 5.1470 H 0 0 0 0 0 0 -3.6091 0.8571 3.0155 H 0 0 0 0 0 0 -2.4959 3.0704 0.9289 H 0 0 0 0 0 0 -3.6257 1.7447 0.8865 H 0 0 0 0 0 0 -2.4912 2.0927 -1.2977 H 0 0 0 0 0 0 -2.1933 0.4852 -0.6760 H 0 0 0 0 0 0 3.0897 0.3365 -1.2247 H 0 0 0 0 0 0 2.1134 -0.9560 -0.6864 H 0 0 0 0 0 0 -0.6460 2.9283 -3.3918 H 0 0 0 0 0 0 -1.4477 1.3691 -3.2357 H 0 0 0 0 0 0 0.8030 2.0064 -4.9756 H 0 0 0 0 0 0 -0.1242 0.5386 -4.8932 H 0 0 0 0 0 0 4.3517 -0.1502 -3.2784 H 0 0 0 0 0 0 4.1972 0.3437 -4.9573 H 0 0 0 0 0 0 6.1483 1.1019 -4.0088 H 0 0 0 0 0 0 1.0879 -1.2440 -4.0607 H 0 0 0 0 0 0 -0.5239 -1.0384 -1.2178 H 0 0 0 0 0 0 -0.6586 -0.8713 -2.9375 H 0 0 0 0 0 0 0.6071 -1.8629 -2.2376 H 0 0 0 0 0 0 2.0909 2.6296 -0.3975 H 0 0 0 0 0 0 -3.4754 0.7516 5.5761 H 0 0 0 0 0 0 -2.1892 1.8654 7.2367 H 0 0 0 0 0 0 -3.3521 0.6884 7.8623 H 0 0 0 0 0 0 -0.6434 -0.9500 7.9274 H 0 0 0 0 0 0 0.5409 -1.9505 9.6008 H 0 0 0 0 0 0 1.0070 -0.3449 10.1145 H 0 0 0 0 0 0 0.3281 0.3661 12.3226 H 0 0 0 0 0 0 -1.1191 -0.0080 14.3330 H 0 0 0 0 0 0 -2.9282 -1.7454 14.2044 H 0 0 0 0 0 0 -3.2058 -3.0310 12.0773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 68 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 69 1 0 0 0 32 70 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 71 1 0 0 0 36 37 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 74 1 0 0 0 39 40 1 0 0 0 39 75 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 41 42 1 0 0 0 41 77 1 0 0 0 M END > ZINC03975101 > 2_S_7_12_3_1 > 10_R_12_18_9_11 > 12_R_14_2_10_13 > 14_R_29_12_16_15 > 17_S_22_18_16_28 > 18_S_17_10_20_19 > 22_S_27_23_17_21 > 45.7231 > 6.91816e-05 > 1 > 2_S_7_12_3_1 > 10_R_12_18_9_11 > 12_R_14_2_10_13 > 14_R_29_12_16_15 > 17_S_22_18_16_28 > 18_S_17_10_20_19 > 22_S_27_23_17_21 $$$$ ZINC03977049 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 9.4473 -0.1640 3.6646 C 0 0 0 0 0 0 8.2938 0.6325 3.5290 C 0 0 0 0 0 0 7.0895 0.0583 3.0777 C 0 0 0 0 0 0 7.0349 -1.3154 2.7607 C 0 0 0 0 0 0 8.1926 -2.1104 2.8963 C 0 0 0 0 0 0 9.3963 -1.5352 3.3479 C 0 0 0 0 0 0 5.7397 -1.9319 2.2695 C 0 0 0 0 0 0 5.5903 -1.8159 0.7462 C 0 0 0 0 0 0 4.3419 -2.4201 0.2964 N 0 0 0 0 0 0 3.9391 -2.4261 -0.9853 C 0 0 0 0 0 0 4.6401 -1.9195 -1.8614 O 0 0 0 0 0 0 2.6494 -3.0881 -1.2122 C 0 0 0 0 0 0 1.9210 -2.9521 -2.3455 C 0 0 0 0 0 0 2.2248 -2.1204 -3.5056 C 0 0 0 0 0 0 2.6275 -2.6340 -4.6927 C 0 0 0 0 0 0 2.8538 -1.8244 -5.7990 N 0 0 0 0 0 0 2.6964 -0.5415 -5.7210 C 0 0 0 0 0 0 2.9392 0.3534 -6.8403 C 0 0 0 0 0 0 2.7571 1.6845 -6.7386 C 0 0 0 0 0 0 2.3107 2.2774 -5.5010 C 0 0 0 0 0 0 2.0787 1.4778 -4.4474 C 0 0 0 0 0 0 2.2567 0.0722 -4.5063 N 0 0 0 0 0 0 1.9854 -0.6735 -3.3891 C 0 0 0 0 0 0 1.5592 -0.1701 -2.3407 O 0 0 0 0 0 0 2.8822 -3.9725 -4.9693 N 0 0 0 0 0 0 3.7917 -4.8006 -4.1824 C 0 0 0 0 0 0 3.0695 -6.0333 -3.6147 C 0 0 0 0 0 0 2.3820 -6.8368 -4.7359 C 0 0 0 0 0 0 1.4626 -5.9022 -5.5473 C 0 0 0 0 0 0 2.2352 -4.6813 -6.0695 C 0 0 0 0 0 0 1.5828 -8.0032 -4.1496 C 0 0 0 0 0 0 0.6540 -7.8086 -3.3764 O 0 0 0 0 0 0 1.9259 -9.2347 -4.5030 N 0 0 0 0 0 0 2.1521 -3.9277 -0.1724 C 0 0 0 0 0 0 1.7881 -4.5831 0.7101 N 0 0 0 0 0 0 10.3709 0.2771 4.0105 H 0 0 0 0 0 0 8.3328 1.6848 3.7705 H 0 0 0 0 0 0 6.2101 0.6779 2.9742 H 0 0 0 0 0 0 8.1640 -3.1630 2.6536 H 0 0 0 0 0 0 10.2815 -2.1460 3.4508 H 0 0 0 0 0 0 4.9044 -1.4398 2.7700 H 0 0 0 0 0 0 5.7079 -2.9789 2.5747 H 0 0 0 0 0 0 6.4292 -2.3053 0.2477 H 0 0 0 0 0 0 5.6139 -0.7663 0.4462 H 0 0 0 0 0 0 3.7517 -2.8355 1.0029 H 0 0 0 0 0 0 0.9957 -3.5057 -2.3994 H 0 0 0 0 0 0 3.2758 -0.0389 -7.7881 H 0 0 0 0 0 0 2.9495 2.3166 -7.5935 H 0 0 0 0 0 0 2.1681 3.3465 -5.4213 H 0 0 0 0 0 0 1.7478 1.8764 -3.4977 H 0 0 0 0 0 0 4.6157 -5.1129 -4.8249 H 0 0 0 0 0 0 4.2426 -4.2148 -3.3815 H 0 0 0 0 0 0 2.3295 -5.7176 -2.8783 H 0 0 0 0 0 0 3.7809 -6.6635 -3.0801 H 0 0 0 0 0 0 3.1516 -7.2269 -5.4030 H 0 0 0 0 0 0 0.6334 -5.5603 -4.9251 H 0 0 0 0 0 0 1.0162 -6.4422 -6.3829 H 0 0 0 0 0 0 1.5528 -4.0139 -6.5979 H 0 0 0 0 0 0 2.9942 -4.9856 -6.7909 H 0 0 0 0 0 0 2.6884 -9.4010 -5.1378 H 0 0 0 0 0 0 1.3923 -9.9932 -4.1081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 3 0 0 0 M END > ZINC03977049 > 11.2235 > 8.24823e-05 > 1 $$$$ ZINC03977101 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.6346 3.2772 -6.9746 C 0 0 0 0 0 0 1.7543 2.6509 -5.9136 C 0 0 0 0 0 0 2.0050 1.3349 -5.4697 C 0 0 0 0 0 0 1.1973 0.7629 -4.4671 C 0 0 0 0 0 0 0.1442 1.5129 -3.9064 C 0 0 0 0 0 0 -0.1191 2.8210 -4.3556 C 0 0 0 0 0 0 0.6894 3.3913 -5.3582 C 0 0 0 0 0 0 -0.8576 0.8031 -2.6015 S 0 0 0 0 0 0 -0.9750 -0.6393 -2.8661 O 0 0 0 0 0 0 -2.0757 1.6204 -2.4624 O 0 0 0 0 0 0 0.1700 0.9915 -1.1110 C 0 0 0 0 0 0 -0.2493 1.5188 0.0603 C 0 0 0 0 0 0 -1.5756 2.0382 0.3571 C 0 0 0 0 0 0 -1.8601 3.3632 0.3824 C 0 0 0 0 0 0 -3.1508 3.8227 0.6171 N 0 0 0 0 0 0 -4.1253 2.9912 0.8095 C 0 0 0 0 0 0 -5.4957 3.4187 1.0371 C 0 0 0 0 0 0 -6.4900 2.5345 1.2495 C 0 0 0 0 0 0 -6.2286 1.1152 1.2569 C 0 0 0 0 0 0 -4.9727 0.6878 1.0487 C 0 0 0 0 0 0 -3.8948 1.5800 0.8211 N 0 0 0 0 0 0 -2.6413 1.0625 0.6289 C 0 0 0 0 0 0 -2.4031 -0.1502 0.6868 O 0 0 0 0 0 0 -0.9567 4.4096 0.2103 N 0 0 0 0 0 0 0.3134 4.5180 0.9233 C 0 0 0 0 0 0 1.4907 4.5963 -0.0602 C 0 0 0 0 0 0 1.3059 5.7648 -1.0482 C 0 0 0 0 0 0 -0.0744 5.6551 -1.7257 C 0 0 0 0 0 0 -1.2071 5.5277 -0.6962 C 0 0 0 0 0 0 2.4186 5.7524 -2.0993 C 0 0 0 0 0 0 2.5533 4.8059 -2.8637 O 0 0 0 0 0 0 3.2342 6.7964 -2.1582 N 0 0 0 0 0 0 1.5083 0.5330 -1.2417 C 0 0 0 0 0 0 2.6159 0.1950 -1.2927 N 0 0 0 0 0 0 2.0422 3.8853 -7.6586 H 0 0 0 0 0 0 3.3841 3.9161 -6.5066 H 0 0 0 0 0 0 3.1499 2.5155 -7.5604 H 0 0 0 0 0 0 2.8204 0.7621 -5.8879 H 0 0 0 0 0 0 1.3863 -0.2439 -4.1220 H 0 0 0 0 0 0 -0.9399 3.3792 -3.9302 H 0 0 0 0 0 0 0.4967 4.4014 -5.6896 H 0 0 0 0 0 0 0.4698 1.5470 0.8628 H 0 0 0 0 0 0 -5.7457 4.4688 1.0402 H 0 0 0 0 0 0 -7.4964 2.8916 1.4139 H 0 0 0 0 0 0 -7.0293 0.4071 1.4217 H 0 0 0 0 0 0 -4.7285 -0.3662 1.0367 H 0 0 0 0 0 0 0.2856 5.4159 1.5420 H 0 0 0 0 0 0 0.4411 3.6853 1.6146 H 0 0 0 0 0 0 1.5756 3.6559 -0.6059 H 0 0 0 0 0 0 2.4246 4.7139 0.4906 H 0 0 0 0 0 0 1.3430 6.7010 -0.4900 H 0 0 0 0 0 0 -0.0945 4.7814 -2.3743 H 0 0 0 0 0 0 -0.2523 6.5182 -2.3680 H 0 0 0 0 0 0 -2.1557 5.3882 -1.2172 H 0 0 0 0 0 0 -1.3035 6.4444 -0.1137 H 0 0 0 0 0 0 3.1299 7.5755 -1.5300 H 0 0 0 0 0 0 3.9672 6.7716 -2.8496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 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 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 3 0 0 0 M END > ZINC03977101 > 4.06337 > 9.39533e-05 > 1 $$$$ ZINC03977105 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.9503 -2.9297 -6.2946 C 0 0 0 0 0 0 5.6865 -3.2842 -5.5389 C 0 0 0 0 0 0 5.3022 -4.6316 -5.3916 C 0 0 0 0 0 0 4.1256 -4.9592 -4.6910 C 0 0 0 0 0 0 3.3129 -3.9457 -4.1396 C 0 0 0 0 0 0 3.7101 -2.5940 -4.2794 C 0 0 0 0 0 0 4.8871 -2.2675 -4.9800 C 0 0 0 0 0 0 2.1542 -4.3574 -3.4265 N 0 0 0 0 0 0 1.0275 -3.6615 -3.1602 C 0 0 0 0 0 0 0.8472 -2.5147 -3.5719 O 0 0 0 0 0 0 0.0397 -4.4203 -2.3829 C 0 0 0 0 0 0 -1.0117 -3.8578 -1.7407 C 0 0 0 0 0 0 -1.3441 -2.4399 -1.6452 C 0 0 0 0 0 0 -2.3924 -1.8860 -2.3003 C 0 0 0 0 0 0 -2.7244 -0.5458 -2.1456 N 0 0 0 0 0 0 -2.0246 0.2221 -1.3725 C 0 0 0 0 0 0 -2.3143 1.6347 -1.1904 C 0 0 0 0 0 0 -1.5783 2.4114 -0.3717 C 0 0 0 0 0 0 -0.4625 1.8639 0.3617 C 0 0 0 0 0 0 -0.1682 0.5620 0.2148 C 0 0 0 0 0 0 -0.9132 -0.2943 -0.6352 N 0 0 0 0 0 0 -0.5545 -1.6142 -0.7186 C 0 0 0 0 0 0 0.3747 -2.0946 -0.0555 O 0 0 0 0 0 0 -3.2386 -2.5299 -3.1958 N 0 0 0 0 0 0 -2.7657 -3.2678 -4.3638 C 0 0 0 0 0 0 -3.2414 -4.7291 -4.3271 C 0 0 0 0 0 0 -4.7731 -4.8090 -4.1745 C 0 0 0 0 0 0 -5.2106 -3.9860 -2.9463 C 0 0 0 0 0 0 -4.6890 -2.5435 -3.0312 C 0 0 0 0 0 0 -5.2242 -6.2651 -4.0361 C 0 0 0 0 0 0 -4.8450 -6.9588 -3.1014 O 0 0 0 0 0 0 -6.0390 -6.7565 -4.9600 N 0 0 0 0 0 0 0.2052 -5.8346 -2.3189 C 0 0 0 0 0 0 0.4067 -6.9741 -2.2949 N 0 0 0 0 0 0 6.7250 -2.7685 -7.3490 H 0 0 0 0 0 0 7.3994 -2.0195 -5.8960 H 0 0 0 0 0 0 7.6881 -3.7289 -6.2185 H 0 0 0 0 0 0 5.9079 -5.4202 -5.8143 H 0 0 0 0 0 0 3.8515 -5.9993 -4.5888 H 0 0 0 0 0 0 3.1322 -1.7896 -3.8490 H 0 0 0 0 0 0 5.1724 -1.2304 -5.0814 H 0 0 0 0 0 0 2.1772 -5.3169 -3.1151 H 0 0 0 0 0 0 -1.6787 -4.5274 -1.2187 H 0 0 0 0 0 0 -3.1371 2.0941 -1.7171 H 0 0 0 0 0 0 -1.8249 3.4578 -0.2640 H 0 0 0 0 0 0 0.1284 2.4903 1.0160 H 0 0 0 0 0 0 0.6614 0.1075 0.7398 H 0 0 0 0 0 0 -3.1437 -2.7736 -5.2595 H 0 0 0 0 0 0 -1.6789 -3.2177 -4.4308 H 0 0 0 0 0 0 -2.7594 -5.2508 -3.4996 H 0 0 0 0 0 0 -2.9251 -5.2424 -5.2357 H 0 0 0 0 0 0 -5.2318 -4.3727 -5.0625 H 0 0 0 0 0 0 -4.8334 -4.4484 -2.0322 H 0 0 0 0 0 0 -6.2977 -3.9815 -2.8612 H 0 0 0 0 0 0 -4.9706 -1.9974 -2.1296 H 0 0 0 0 0 0 -5.1463 -2.0173 -3.8698 H 0 0 0 0 0 0 -6.3530 -6.1914 -5.7310 H 0 0 0 0 0 0 -6.3264 -7.7171 -4.8578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 3 0 0 0 M END > ZINC03977105 > 15.1989 > 9.27184e-05 > 1 $$$$ ZINC03977123 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.6716 -0.6095 10.3574 C 0 0 0 0 0 0 3.1862 -1.2693 9.0769 C 0 0 0 0 0 0 2.0689 -1.6035 8.2666 O 0 0 0 0 0 0 2.3017 -2.1978 7.0457 C 0 0 0 0 0 0 1.1746 -2.4924 6.2556 C 0 0 0 0 0 0 1.3154 -3.0987 4.9932 C 0 0 0 0 0 0 2.5935 -3.4170 4.4899 C 0 0 0 0 0 0 3.7296 -3.1367 5.2862 C 0 0 0 0 0 0 3.5855 -2.5292 6.5486 C 0 0 0 0 0 0 2.6490 -4.0461 3.2154 N 0 0 0 0 0 0 3.6834 -4.1459 2.3519 C 0 0 0 0 0 0 4.7905 -3.6616 2.5891 O 0 0 0 0 0 0 3.3550 -4.8886 1.1280 C 0 0 0 0 0 0 4.1157 -4.8776 0.0074 C 0 0 0 0 0 0 5.3419 -4.1235 -0.2316 C 0 0 0 0 0 0 6.5662 -4.7021 -0.2697 C 0 0 0 0 0 0 7.7112 -3.9688 -0.5556 N 0 0 0 0 0 0 7.6399 -2.6959 -0.7827 C 0 0 0 0 0 0 8.8072 -1.8777 -1.0665 C 0 0 0 0 0 0 8.7067 -0.5564 -1.3104 C 0 0 0 0 0 0 7.4229 0.1025 -1.2978 C 0 0 0 0 0 0 6.3247 -0.6256 -1.0383 C 0 0 0 0 0 0 6.3806 -2.0178 -0.7755 N 0 0 0 0 0 0 5.2113 -2.6897 -0.5331 C 0 0 0 0 0 0 4.1047 -2.1345 -0.5676 O 0 0 0 0 0 0 6.8551 -6.0399 -0.0257 N 0 0 0 0 0 0 6.4507 -6.7460 1.1866 C 0 0 0 0 0 0 5.5808 -7.9688 0.8530 C 0 0 0 0 0 0 6.2940 -8.8999 -0.1470 C 0 0 0 0 0 0 6.7238 -8.0898 -1.3865 C 0 0 0 0 0 0 7.5717 -6.8727 -0.9869 C 0 0 0 0 0 0 5.3774 -10.0572 -0.5513 C 0 0 0 0 0 0 4.3105 -9.8516 -1.1152 O 0 0 0 0 0 0 5.7715 -11.2924 -0.2722 N 0 0 0 0 0 0 2.1635 -5.6713 1.1363 C 0 0 0 0 0 0 1.1726 -6.2662 1.1970 N 0 0 0 0 0 0 2.1070 0.2947 10.1295 H 0 0 0 0 0 0 2.0153 -1.2847 10.9068 H 0 0 0 0 0 0 3.4967 -0.3340 11.0142 H 0 0 0 0 0 0 3.7552 -2.1654 9.3293 H 0 0 0 0 0 0 3.8474 -0.5800 8.5493 H 0 0 0 0 0 0 0.1898 -2.2479 6.6256 H 0 0 0 0 0 0 0.4272 -3.3090 4.4153 H 0 0 0 0 0 0 4.7270 -3.3837 4.9562 H 0 0 0 0 0 0 4.4808 -2.3310 7.1169 H 0 0 0 0 0 0 1.7654 -4.4153 2.8972 H 0 0 0 0 0 0 3.7731 -5.4808 -0.8200 H 0 0 0 0 0 0 9.7913 -2.3211 -1.0864 H 0 0 0 0 0 0 9.5985 0.0179 -1.5164 H 0 0 0 0 0 0 7.3454 1.1639 -1.4907 H 0 0 0 0 0 0 5.3413 -0.1753 -1.0126 H 0 0 0 0 0 0 7.3498 -7.0605 1.7178 H 0 0 0 0 0 0 5.9251 -6.0713 1.8620 H 0 0 0 0 0 0 4.6287 -7.6384 0.4363 H 0 0 0 0 0 0 5.3404 -8.5109 1.7682 H 0 0 0 0 0 0 7.1893 -9.2993 0.3309 H 0 0 0 0 0 0 5.8434 -7.7470 -1.9334 H 0 0 0 0 0 0 7.2855 -8.7215 -2.0754 H 0 0 0 0 0 0 7.8217 -6.2916 -1.8758 H 0 0 0 0 0 0 8.5173 -7.1902 -0.5461 H 0 0 0 0 0 0 6.6470 -11.4677 0.1916 H 0 0 0 0 0 0 5.1572 -12.0445 -0.5422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 3 0 0 0 M END > ZINC03977123 > 13.8488 > 5.22897e-05 > 1 $$$$ ZINC03977126 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0420 -3.8451 7.2390 C 0 0 0 0 0 0 -1.7676 -3.6022 6.6921 C 0 0 0 0 0 0 -1.5507 -2.4683 5.8853 C 0 0 0 0 0 0 -2.6104 -1.5725 5.6175 C 0 0 0 0 0 0 -3.8836 -1.8177 6.1740 C 0 0 0 0 0 0 -4.0994 -2.9518 6.9811 C 0 0 0 0 0 0 -2.3885 -0.3471 4.7477 C 0 0 0 0 0 0 -1.5825 -0.6511 3.5755 N 0 0 0 0 0 0 -1.1281 0.2764 2.7191 C 0 0 0 0 0 0 -1.3771 1.4689 2.8996 O 0 0 0 0 0 0 -0.3246 -0.2611 1.6162 C 0 0 0 0 0 0 -0.0664 0.4171 0.4731 C 0 0 0 0 0 0 -0.5516 1.7403 0.0932 C 0 0 0 0 0 0 0.2541 2.8280 0.0361 C 0 0 0 0 0 0 -0.2175 4.0639 -0.3891 N 0 0 0 0 0 0 -1.4555 4.2137 -0.7377 C 0 0 0 0 0 0 -2.0052 5.4873 -1.1717 C 0 0 0 0 0 0 -3.2946 5.6162 -1.5405 C 0 0 0 0 0 0 -4.1874 4.4827 -1.5172 C 0 0 0 0 0 0 -3.7105 3.2919 -1.1197 C 0 0 0 0 0 0 -2.3620 3.1076 -0.7218 N 0 0 0 0 0 0 -1.9527 1.8567 -0.3405 C 0 0 0 0 0 0 -2.7083 0.8755 -0.3590 O 0 0 0 0 0 0 1.5966 2.8806 0.3949 N 0 0 0 0 0 0 2.1061 2.4259 1.6858 C 0 0 0 0 0 0 3.1714 1.3318 1.5084 C 0 0 0 0 0 0 4.3038 1.8082 0.5776 C 0 0 0 0 0 0 3.7006 2.3038 -0.7519 C 0 0 0 0 0 0 2.6300 3.3784 -0.5086 C 0 0 0 0 0 0 5.3056 0.6782 0.3273 C 0 0 0 0 0 0 4.9631 -0.3612 -0.2209 O 0 0 0 0 0 0 6.5590 0.8568 0.7225 N 0 0 0 0 0 0 0.2210 -1.5687 1.7801 C 0 0 0 0 0 0 0.6345 -2.6358 1.9560 N 0 0 0 0 0 0 -3.2078 -4.7153 7.8575 H 0 0 0 0 0 0 -0.9548 -4.2856 6.8924 H 0 0 0 0 0 0 -0.5646 -2.2906 5.4803 H 0 0 0 0 0 0 -4.7026 -1.1392 5.9821 H 0 0 0 0 0 0 -5.0770 -3.1370 7.4022 H 0 0 0 0 0 0 -1.8978 0.4214 5.3479 H 0 0 0 0 0 0 -3.3458 0.0655 4.4237 H 0 0 0 0 0 0 -1.3999 -1.6300 3.4078 H 0 0 0 0 0 0 0.5557 -0.0781 -0.2572 H 0 0 0 0 0 0 -1.3801 6.3668 -1.2062 H 0 0 0 0 0 0 -3.6658 6.5806 -1.8564 H 0 0 0 0 0 0 -5.2225 4.5894 -1.8119 H 0 0 0 0 0 0 -4.3424 2.4146 -1.0817 H 0 0 0 0 0 0 2.5335 3.2826 2.2081 H 0 0 0 0 0 0 1.2891 2.0704 2.3136 H 0 0 0 0 0 0 2.7092 0.4327 1.0991 H 0 0 0 0 0 0 3.5757 1.0499 2.4811 H 0 0 0 0 0 0 4.8158 2.6438 1.0560 H 0 0 0 0 0 0 3.2514 1.4691 -1.2934 H 0 0 0 0 0 0 4.4838 2.7019 -1.3978 H 0 0 0 0 0 0 2.1873 3.6765 -1.4601 H 0 0 0 0 0 0 3.0760 4.2756 -0.0779 H 0 0 0 0 0 0 6.8465 1.7085 1.1742 H 0 0 0 0 0 0 7.2073 0.1038 0.5532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 3 0 0 0 M END > ZINC03977126 > 5.14408 > 8.62501e-05 > 1 $$$$ ZINC03977164 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.2290 8.0592 9.1005 C 0 0 0 0 0 0 -1.7765 7.5667 9.2242 C 0 0 0 0 0 0 -0.5743 9.7279 9.4013 C 0 0 0 0 0 0 -0.1612 10.9354 8.5437 C 0 0 0 0 0 0 0.4954 7.8367 8.2301 C 0 0 0 0 0 0 0.3731 6.7183 7.2241 C 0 0 0 0 0 0 0.3940 5.3553 7.3827 C 0 0 0 0 0 0 0.2896 4.7608 6.1260 N 0 0 0 0 0 0 0.1961 5.6788 5.2202 N 0 0 0 0 0 0 0.2395 6.8795 5.8470 N 0 0 0 0 0 0 0.1105 8.0828 5.1089 C 0 0 0 0 0 0 0.5007 8.2706 3.7439 C 0 0 0 0 0 0 0.2468 9.4971 3.3742 N 0 0 0 0 0 0 -0.3158 10.1087 4.5057 O 0 0 0 0 0 0 -0.3886 9.2030 5.5756 N 0 0 0 0 0 0 1.0955 7.3586 2.8623 N 0 0 0 0 0 0 0.4752 4.6076 8.6716 C 0 0 0 0 0 0 0.3226 5.1797 9.7524 O 0 0 0 0 0 0 0.7239 3.3016 8.5261 N 0 0 0 0 0 0 0.8471 2.4179 9.5497 N 0 0 0 0 0 0 1.1020 1.1779 9.2982 C 0 0 0 0 0 0 1.3935 0.6044 7.9700 C 0 0 0 0 0 0 2.3440 1.1869 7.1021 C 0 0 0 0 0 0 2.5959 0.6183 5.8393 C 0 0 0 0 0 0 1.9179 -0.5432 5.4222 C 0 0 0 0 0 0 0.9805 -1.1393 6.3015 C 0 0 0 0 0 0 0.7270 -0.5705 7.5656 C 0 0 0 0 0 0 2.2259 -1.0227 4.1692 O 0 0 0 0 0 0 1.5833 -2.2106 3.7183 C 0 0 0 0 0 0 2.0197 -2.6316 2.3200 C 0 0 0 0 0 0 3.0334 -1.9117 1.6476 C 0 0 0 0 0 0 3.4476 -2.2921 0.3573 C 0 0 0 0 0 0 2.8518 -3.3986 -0.2735 C 0 0 0 0 0 0 1.8440 -4.1244 0.3875 C 0 0 0 0 0 0 1.4239 -3.7496 1.6820 C 0 0 0 0 0 0 0.3368 -4.5601 2.3667 C 0 0 0 0 0 0 -3.9150 7.3112 9.5018 H 0 0 0 0 0 0 -3.4179 8.9800 9.6519 H 0 0 0 0 0 0 -3.5119 8.2245 8.0600 H 0 0 0 0 0 0 -1.7467 6.5916 8.7403 H 0 0 0 0 0 0 -1.5122 7.3895 10.2689 H 0 0 0 0 0 0 -1.4845 10.0074 9.9313 H 0 0 0 0 0 0 0.1678 9.5403 10.1800 H 0 0 0 0 0 0 0.7973 10.7931 8.0444 H 0 0 0 0 0 0 -0.9071 11.1625 7.7804 H 0 0 0 0 0 0 -0.0616 11.8267 9.1657 H 0 0 0 0 0 0 0.9866 7.4853 9.1380 H 0 0 0 0 0 0 1.1828 8.5790 7.8244 H 0 0 0 0 0 0 1.2397 6.3847 3.0886 H 0 0 0 0 0 0 1.2794 7.6315 1.9061 H 0 0 0 0 0 0 0.8047 2.9265 7.5889 H 0 0 0 0 0 0 1.0905 0.4816 10.1380 H 0 0 0 0 0 0 2.8977 2.0641 7.4044 H 0 0 0 0 0 0 3.3244 1.0697 5.1813 H 0 0 0 0 0 0 0.4422 -2.0349 6.0307 H 0 0 0 0 0 0 0.0071 -1.0408 8.2207 H 0 0 0 0 0 0 0.5036 -2.0551 3.7063 H 0 0 0 0 0 0 1.8048 -3.0298 4.4040 H 0 0 0 0 0 0 3.5042 -1.0611 2.1178 H 0 0 0 0 0 0 4.2241 -1.7358 -0.1476 H 0 0 0 0 0 0 3.1693 -3.6929 -1.2636 H 0 0 0 0 0 0 1.3969 -4.9743 -0.1082 H 0 0 0 0 0 0 -0.5426 -3.9429 2.5514 H 0 0 0 0 0 0 0.0258 -5.4060 1.7529 H 0 0 0 0 0 0 0.6933 -4.9560 3.3178 H 0 0 0 0 0 0 -0.7943 8.4950 8.5922 N 0 3 0 0 0 0 -1.2092 8.7956 7.7199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 2 66 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 66 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 5 66 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03977164 > 63.2416 > 4.7494e-05 > 1 $$$$ ZINC03977400 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3642 -2.6913 -3.0518 C 0 0 0 0 0 0 0.8865 -1.8718 -1.8499 C 0 0 0 0 0 0 -0.4439 -2.2422 -1.5322 O 0 0 0 0 0 0 -1.0687 -1.6417 -0.5004 C 0 0 0 0 0 0 -0.5434 -0.7748 0.1998 O 0 0 0 0 0 0 -2.4615 -2.1372 -0.2943 C 0 0 0 0 0 0 -3.0288 -3.1429 -1.1121 C 0 0 0 0 0 0 -4.3471 -3.5873 -0.8908 C 0 0 0 0 0 0 -5.1287 -3.0315 0.1434 C 0 0 0 0 0 0 -4.5606 -2.0347 0.9712 C 0 0 0 0 0 0 -3.2422 -1.5919 0.7490 C 0 0 0 0 0 0 -6.4413 -3.5474 0.3201 N 0 0 0 0 0 0 -7.4938 -2.9891 0.9500 C 0 0 0 0 0 0 -7.4868 -1.8513 1.4184 O 0 0 0 0 0 0 -8.7825 -3.8340 1.0086 C 0 0 2 0 0 0 -8.7557 -4.5389 0.1767 H 0 0 0 0 0 0 -10.0576 -2.9492 0.8687 C 0 0 2 0 0 0 -9.8072 -2.0604 0.2865 H 0 0 0 0 0 0 -10.5388 -2.4379 2.2169 C 0 0 0 0 0 0 -10.1948 -3.0684 3.3620 C 0 0 0 0 0 0 -9.4148 -4.2325 3.3764 N 0 0 0 0 0 0 -8.7781 -4.6115 2.3372 C 0 0 0 0 0 0 -7.9821 -5.9010 2.3496 C 0 0 0 0 0 0 -10.7155 -2.4968 4.9589 S 0 0 0 0 0 0 -9.9745 -3.6635 6.1515 C 0 0 0 0 0 0 -10.2700 -3.3506 7.6200 C 0 0 0 0 0 0 -9.9286 -4.1268 8.5036 O 0 0 0 0 0 0 -10.8990 -2.2188 7.9206 N 0 0 0 0 0 0 -11.3092 -1.2367 2.2154 C 0 0 0 0 0 0 -11.9375 -0.2639 2.1739 N 0 0 0 0 0 0 -11.1524 -3.6460 0.1260 C 0 0 0 0 0 0 -11.8048 -3.3886 -1.0476 C 0 0 0 0 0 0 -12.7580 -4.4314 -1.2131 C 0 0 0 0 0 0 -12.6159 -5.2484 -0.1279 C 0 0 0 0 0 0 -11.6380 -4.7844 0.6957 O 0 0 0 0 0 0 2.3873 -2.4263 -3.3190 H 0 0 0 0 0 0 1.3417 -3.7589 -2.8324 H 0 0 0 0 0 0 0.7341 -2.5126 -3.9233 H 0 0 0 0 0 0 1.5357 -2.0493 -0.9910 H 0 0 0 0 0 0 0.9296 -0.8060 -2.0795 H 0 0 0 0 0 0 -2.4597 -3.5844 -1.9176 H 0 0 0 0 0 0 -4.7512 -4.3562 -1.5329 H 0 0 0 0 0 0 -5.1134 -1.5974 1.7897 H 0 0 0 0 0 0 -2.8299 -0.8258 1.3913 H 0 0 0 0 0 0 -6.6125 -4.4375 -0.1183 H 0 0 0 0 0 0 -6.9139 -5.6876 2.3870 H 0 0 0 0 0 0 -8.1964 -6.4950 1.4615 H 0 0 0 0 0 0 -8.2389 -6.4993 3.2248 H 0 0 0 0 0 0 -10.3339 -4.6698 5.9344 H 0 0 0 0 0 0 -8.8929 -3.6741 6.0152 H 0 0 0 0 0 0 -11.1761 -1.5957 7.1768 H 0 0 0 0 0 0 -11.0897 -2.0161 8.8881 H 0 0 0 0 0 0 -11.6252 -2.5486 -1.7039 H 0 0 0 0 0 0 -13.4636 -4.5642 -2.0206 H 0 0 0 0 0 0 -13.1060 -6.1540 0.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 M END > ZINC03977400 > 15_R_13_22_17_16 > 17_R_31_19_15_18 > -9.81542 > 8.07996e-05 > 1 > 15_R_13_22_17_16 > 17_R_31_19_15_18 $$$$ ZINC03977400 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.7261 -3.1620 -0.2747 C 0 0 0 0 0 0 0.8476 -2.0827 -0.9134 C 0 0 0 0 0 0 -0.5148 -2.3872 -0.6712 O 0 0 0 0 0 0 -1.4708 -1.5650 -1.1467 C 0 0 0 0 0 0 -1.2277 -0.5443 -1.7927 O 0 0 0 0 0 0 -2.8514 -2.0202 -0.8095 C 0 0 0 0 0 0 -3.0915 -3.1995 -0.0650 C 0 0 0 0 0 0 -4.4077 -3.6008 0.2364 C 0 0 0 0 0 0 -5.5094 -2.8403 -0.2068 C 0 0 0 0 0 0 -5.2737 -1.6536 -0.9392 C 0 0 0 0 0 0 -3.9571 -1.2531 -1.2394 C 0 0 0 0 0 0 -6.8053 -3.2961 0.1539 N 0 0 0 0 0 0 -7.9940 -3.0196 -0.4129 C 0 0 0 0 0 0 -8.1372 -2.3132 -1.4084 O 0 0 0 0 0 0 -9.2464 -3.6450 0.2355 C 0 0 2 0 0 0 -9.7271 -4.1730 -0.5906 H 0 0 0 0 0 0 -10.2317 -2.5506 0.7195 C 0 0 2 0 0 0 -10.0926 -1.6625 0.0999 H 0 0 0 0 0 0 -9.9497 -2.0987 2.1654 C 0 0 1 0 0 0 -9.5849 -3.2530 3.0864 C 0 0 0 0 0 0 -9.1474 -4.3813 2.6883 N 0 0 0 0 0 0 -8.9839 -4.6813 1.3359 C 0 0 0 0 0 0 -8.6369 -5.9454 1.0417 C 0 0 0 0 0 0 -9.8069 -2.9423 4.8450 S 0 0 0 0 0 0 -9.3184 -4.5263 5.6027 C 0 0 0 0 0 0 -9.3790 -4.5376 7.1295 C 0 0 0 0 0 0 -9.5104 -5.5901 7.7400 O 0 0 0 0 0 0 -9.2699 -3.3853 7.7834 N 0 0 0 0 0 0 -8.8773 -1.0947 2.2353 C 0 0 0 0 0 0 -8.0349 -0.3034 2.2925 N 0 0 0 0 0 0 -11.6662 -2.9257 0.5132 C 0 0 0 0 0 0 -12.6537 -2.4506 -0.3044 C 0 0 0 0 0 0 -13.8095 -3.2346 -0.0349 C 0 0 0 0 0 0 -13.4408 -4.1321 0.9262 C 0 0 0 0 0 0 -12.1370 -3.9556 1.2705 O 0 0 0 0 0 0 2.7821 -2.9529 -0.4456 H 0 0 0 0 0 0 1.5648 -3.2117 0.8023 H 0 0 0 0 0 0 1.5072 -4.1442 -0.6942 H 0 0 0 0 0 0 1.0886 -1.1043 -0.4948 H 0 0 0 0 0 0 1.0311 -2.0347 -1.9879 H 0 0 0 0 0 0 -2.2702 -3.8084 0.2842 H 0 0 0 0 0 0 -4.5605 -4.5048 0.8076 H 0 0 0 0 0 0 -6.0880 -1.0271 -1.2723 H 0 0 0 0 0 0 -3.8006 -0.3433 -1.8022 H 0 0 0 0 0 0 -6.8394 -3.9549 0.9173 H 0 0 0 0 0 0 -10.8326 -1.5966 2.5611 H 0 0 0 0 0 0 -8.5154 -6.2719 0.0184 H 0 0 0 0 0 0 -8.4792 -6.6815 1.8178 H 0 0 0 0 0 0 -9.9667 -5.3161 5.2209 H 0 0 0 0 0 0 -8.3015 -4.7754 5.2983 H 0 0 0 0 0 0 -9.1732 -2.5211 7.2738 H 0 0 0 0 0 0 -9.3065 -3.4068 8.7901 H 0 0 0 0 0 0 -12.5552 -1.6410 -1.0140 H 0 0 0 0 0 0 -14.7865 -3.1554 -0.4897 H 0 0 0 0 0 0 -13.9534 -4.9274 1.4489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 M END > ZINC03977400 > 15_R_13_22_17_16 > 17_R_31_19_15_18 > -27.7847 > 0.000101853 > 1 > 15_R_13_22_17_16 > 17_R_31_19_15_18 > 19_R_20_29_17_46 $$$$ ZINC03980048 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.0323 14.1275 1.9754 C 0 0 0 0 0 0 -4.1396 12.7064 2.3077 N 0 0 0 0 0 0 -4.5296 11.7805 1.3030 C 0 0 0 0 0 0 -4.6234 10.4716 1.6297 C 0 0 0 0 0 0 -4.3297 9.9749 2.9715 C 0 0 0 0 0 0 -4.4018 8.7863 3.2753 O 0 0 0 0 0 0 -3.9719 10.9433 3.8351 N 0 0 0 0 0 0 -3.7585 10.6561 4.7752 H 0 0 0 0 0 0 -3.8616 12.2736 3.5779 C 0 0 0 0 0 0 -3.5214 13.0377 4.4785 O 0 0 0 0 0 0 -5.0103 9.7826 0.4835 N 0 0 0 0 0 0 -5.1208 10.7427 -0.4673 C 0 0 0 0 0 0 -4.8465 11.9776 -0.0344 N 0 0 0 0 0 0 -5.5959 10.4065 -2.1244 S 0 0 0 0 0 0 -4.1025 11.0966 -2.9096 C 0 0 0 0 0 0 -4.0137 10.8552 -4.4153 C 0 0 0 0 0 0 -3.0296 11.2086 -5.0521 O 0 0 0 0 0 0 -5.0351 10.2544 -5.0148 N 0 0 0 0 0 0 -5.2220 8.3473 0.3297 C 0 0 0 0 0 0 -3.9000 7.5826 0.1270 C 0 0 1 0 0 0 -3.2728 7.7013 1.0122 H 0 0 0 0 0 0 -4.1250 6.0888 -0.1358 C 0 0 0 0 0 0 -2.8588 5.4503 -0.0491 O 0 0 0 0 0 0 -2.7878 4.0864 -0.2530 C 0 0 0 0 0 0 -3.9176 3.2823 -0.5512 C 0 0 0 0 0 0 -3.7804 1.8960 -0.7516 C 0 0 0 0 0 0 -2.5156 1.2895 -0.6581 C 0 0 0 0 0 0 -1.3818 2.0702 -0.3619 C 0 0 0 0 0 0 -1.5160 3.4684 -0.1583 C 0 0 0 0 0 0 -0.3650 4.2331 0.1398 C 0 0 0 0 0 0 0.8987 3.6181 0.2323 C 0 0 0 0 0 0 1.0244 2.2315 0.0281 C 0 0 0 0 0 0 -0.1142 1.4586 -0.2683 C 0 0 0 0 0 0 -3.2187 8.1131 -0.9929 O 0 0 0 0 0 0 -4.6939 14.7188 2.6098 H 0 0 0 0 0 0 -3.0114 14.4782 2.1316 H 0 0 0 0 0 0 -4.2979 14.3347 0.9386 H 0 0 0 0 0 0 -4.0598 12.1702 -2.7230 H 0 0 0 0 0 0 -3.2217 10.6575 -2.4394 H 0 0 0 0 0 0 -5.8230 9.9773 -4.4478 H 0 0 0 0 0 0 -4.9922 10.0896 -6.0064 H 0 0 0 0 0 0 -5.8922 8.1708 -0.5115 H 0 0 0 0 0 0 -5.7483 7.9730 1.2079 H 0 0 0 0 0 0 -4.5879 5.9339 -1.1123 H 0 0 0 0 0 0 -4.7890 5.6790 0.6272 H 0 0 0 0 0 0 -4.9075 3.7026 -0.6334 H 0 0 0 0 0 0 -4.6490 1.2952 -0.9786 H 0 0 0 0 0 0 -2.4204 0.2246 -0.8141 H 0 0 0 0 0 0 -0.4431 5.2980 0.3012 H 0 0 0 0 0 0 1.7718 4.2121 0.4607 H 0 0 0 0 0 0 1.9940 1.7602 0.0992 H 0 0 0 0 0 0 -0.0088 0.3947 -0.4231 H 0 0 0 0 0 0 -2.4833 7.5394 -1.1686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03980048 > 20_S_34_22_19_21 > -62.0613 > 0.00011687 > 1 > 20_S_34_22_19_21 $$$$ ZINC03980048 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.6888 14.3003 2.2522 C 0 0 0 0 0 0 -3.9191 12.8718 2.4921 N 0 0 0 0 0 0 -4.3147 12.0089 1.4361 C 0 0 0 0 0 0 -4.5274 10.6954 1.6495 C 0 0 0 0 0 0 -4.3550 10.1349 3.0238 C 0 0 0 0 0 0 -4.5769 8.9594 3.2910 O 0 0 0 0 0 0 -3.9580 11.0393 3.9371 N 0 0 0 0 0 0 -3.8207 10.6955 4.8749 H 0 0 0 0 0 0 -3.7290 12.3609 3.7470 C 0 0 0 0 0 0 -3.3683 13.0599 4.6846 O 0 0 0 0 0 0 -4.8657 10.1099 0.4542 N 0 0 0 0 0 0 -4.8878 11.0907 -0.4802 C 0 0 0 0 0 0 -5.3542 11.0203 -2.1821 S 0 0 0 0 0 0 -4.3795 9.7299 -3.0085 C 0 0 0 0 0 0 -5.2793 8.6898 -3.6697 C 0 0 0 0 0 0 -5.3535 7.5524 -3.2254 O 0 0 0 0 0 0 -6.0054 9.0680 -4.7144 N 0 0 0 0 0 0 -5.1068 8.6749 0.1941 C 0 0 0 0 0 0 -3.8185 7.8248 0.3392 C 0 0 1 0 0 0 -3.7198 7.5047 1.3772 H 0 0 0 0 0 0 -3.8005 6.5743 -0.5490 C 0 0 0 0 0 0 -2.7809 5.7228 -0.0497 O 0 0 0 0 0 0 -2.5339 4.5365 -0.7128 C 0 0 0 0 0 0 -3.2423 4.1293 -1.8730 C 0 0 0 0 0 0 -2.9402 2.9104 -2.5082 C 0 0 0 0 0 0 -1.9285 2.0784 -1.9981 C 0 0 0 0 0 0 -1.2153 2.4638 -0.8469 C 0 0 0 0 0 0 -1.5171 3.6916 -0.2021 C 0 0 0 0 0 0 -0.7908 4.0570 0.9545 C 0 0 0 0 0 0 0.2201 3.2165 1.4602 C 0 0 0 0 0 0 0.5150 2.0016 0.8143 C 0 0 0 0 0 0 -0.2018 1.6256 -0.3373 C 0 0 0 0 0 0 -2.6798 8.6060 0.0093 O 0 0 0 0 0 0 -4.3108 14.9061 2.9148 H 0 0 0 0 0 0 -2.6473 14.5580 2.4557 H 0 0 0 0 0 0 -3.9097 14.6055 1.2302 H 0 0 0 0 0 0 -3.7404 10.1875 -3.7639 H 0 0 0 0 0 0 -3.7129 9.2434 -2.2993 H 0 0 0 0 0 0 -5.9696 10.0136 -5.0602 H 0 0 0 0 0 0 -6.6034 8.3798 -5.1472 H 0 0 0 0 0 0 -5.5401 8.5625 -0.7968 H 0 0 0 0 0 0 -5.8725 8.3197 0.8857 H 0 0 0 0 0 0 -3.6009 6.8431 -1.5856 H 0 0 0 0 0 0 -4.7636 6.0631 -0.4988 H 0 0 0 0 0 0 -4.0272 4.7326 -2.3039 H 0 0 0 0 0 0 -3.4873 2.6119 -3.3908 H 0 0 0 0 0 0 -1.7044 1.1443 -2.4931 H 0 0 0 0 0 0 -1.0058 4.9831 1.4655 H 0 0 0 0 0 0 0.7690 3.5024 2.3457 H 0 0 0 0 0 0 1.2897 1.3559 1.2024 H 0 0 0 0 0 0 0.0301 0.6901 -0.8257 H 0 0 0 0 0 0 -1.9533 7.9935 -0.0477 H 0 0 0 0 0 0 -4.5553 12.2515 0.1125 N 0 3 0 0 0 0 -4.5026 13.1378 -0.3715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980048 > 19_S_33_21_18_20 > -52.9609 > 5.02246e-05 > 1 > 19_S_33_21_18_20 $$$$ ZINC03980052 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2793 -1.0557 -0.1022 C 0 0 0 0 0 0 -0.0338 -0.2887 -0.1462 N 0 0 0 0 0 0 -0.0676 1.1137 0.0793 C 0 0 0 0 0 0 1.0939 1.8049 0.0351 C 0 0 0 0 0 0 2.3770 1.1659 -0.2451 C 0 0 0 0 0 0 3.4361 1.7869 -0.2979 O 0 0 0 0 0 0 2.2828 -0.1624 -0.4408 N 0 0 0 0 0 0 3.1383 -0.6535 -0.6374 H 0 0 0 0 0 0 1.1544 -0.9197 -0.4067 C 0 0 0 0 0 0 1.2317 -2.1300 -0.6072 O 0 0 0 0 0 0 0.7926 3.1423 0.2779 N 0 0 0 0 0 0 -0.5519 3.1601 0.4513 C 0 0 0 0 0 0 -1.1344 1.9610 0.3474 N 0 0 0 0 0 0 -1.4588 4.6240 0.7968 S 0 0 0 0 0 0 -2.5714 4.5202 -0.6435 C 0 0 0 0 0 0 -3.4655 5.7434 -0.8382 C 0 0 0 0 0 0 -4.2110 5.8301 -1.8054 O 0 0 0 0 0 0 -3.4138 6.7085 0.0726 N 0 0 0 0 0 0 1.7106 4.2757 0.3108 C 0 0 0 0 0 0 2.0467 4.7932 -1.1008 C 0 0 2 0 0 0 2.5567 4.0089 -1.6629 H 0 0 0 0 0 0 2.9300 6.0461 -1.0675 C 0 0 0 0 0 0 3.3834 6.2776 -2.3938 O 0 0 0 0 0 0 4.2023 7.3629 -2.6355 C 0 0 0 0 0 0 4.6150 8.2691 -1.6254 C 0 0 0 0 0 0 5.4490 9.3597 -1.9352 C 0 0 0 0 0 0 5.8846 9.5642 -3.2561 C 0 0 0 0 0 0 5.4868 8.6752 -4.2731 C 0 0 0 0 0 0 4.6464 7.5738 -3.9647 C 0 0 0 0 0 0 4.2605 6.6926 -5.0005 C 0 0 0 0 0 0 4.7014 6.9039 -6.3213 C 0 0 0 0 0 0 5.5336 7.9987 -6.6200 C 0 0 0 0 0 0 5.9259 8.8829 -5.5974 C 0 0 0 0 0 0 0.8500 5.1349 -1.7721 O 0 0 0 0 0 0 -1.4654 -1.5337 -1.0648 H 0 0 0 0 0 0 -1.2202 -1.8364 0.6573 H 0 0 0 0 0 0 -2.1441 -0.4342 0.1306 H 0 0 0 0 0 0 -1.9709 4.3875 -1.5444 H 0 0 0 0 0 0 -3.2021 3.6357 -0.5495 H 0 0 0 0 0 0 -2.7808 6.5945 0.8506 H 0 0 0 0 0 0 -3.9977 7.5199 -0.0409 H 0 0 0 0 0 0 1.2746 5.0743 0.9109 H 0 0 0 0 0 0 2.6192 3.9778 0.8342 H 0 0 0 0 0 0 2.3737 6.9006 -0.6773 H 0 0 0 0 0 0 3.7892 5.8709 -0.4176 H 0 0 0 0 0 0 4.3063 8.1532 -0.5984 H 0 0 0 0 0 0 5.7557 10.0426 -1.1564 H 0 0 0 0 0 0 6.5243 10.4045 -3.4841 H 0 0 0 0 0 0 3.6238 5.8464 -4.7892 H 0 0 0 0 0 0 4.4004 6.2242 -7.1054 H 0 0 0 0 0 0 5.8715 8.1604 -7.6334 H 0 0 0 0 0 0 6.5653 9.7205 -5.8353 H 0 0 0 0 0 0 1.0976 5.5706 -2.5781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03980052 > 20_R_34_22_19_21 > -62.0613 > 7.46263e-05 > 1 > 20_R_34_22_19_21 $$$$ ZINC03980052 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2148 -1.4157 -0.4023 C 0 0 0 0 0 0 -0.0237 -0.5626 -0.3333 N 0 0 0 0 0 0 -0.1380 0.8328 -0.0963 C 0 0 0 0 0 0 0.9522 1.6223 -0.0322 C 0 0 0 0 0 0 2.3090 1.0200 -0.2028 C 0 0 0 0 0 0 3.3399 1.6765 -0.1105 O 0 0 0 0 0 0 2.2932 -0.3033 -0.4433 N 0 0 0 0 0 0 3.1908 -0.7436 -0.5745 H 0 0 0 0 0 0 1.2130 -1.1170 -0.5213 C 0 0 0 0 0 0 1.3615 -2.3103 -0.7492 O 0 0 0 0 0 0 0.5405 2.9161 0.1743 N 0 0 0 0 0 0 -0.8109 2.8963 0.2678 C 0 0 0 0 0 0 -1.9377 4.2048 0.6382 S 0 0 0 0 0 0 -1.6570 5.5722 -0.5235 C 0 0 0 0 0 0 -1.3421 6.8719 0.2116 C 0 0 0 0 0 0 -0.2207 7.3589 0.1707 O 0 0 0 0 0 0 -2.3096 7.4339 0.9256 N 0 0 0 0 0 0 1.3842 4.1286 0.2286 C 0 0 0 0 0 0 2.0227 4.4646 -1.1435 C 0 0 2 0 0 0 2.9760 3.9416 -1.2287 H 0 0 0 0 0 0 2.2799 5.9620 -1.3549 C 0 0 0 0 0 0 3.1826 6.0805 -2.4433 O 0 0 0 0 0 0 3.5417 7.3467 -2.8630 C 0 0 0 0 0 0 3.0473 8.5355 -2.2664 C 0 0 0 0 0 0 3.4462 9.7980 -2.7432 C 0 0 0 0 0 0 4.3432 9.8962 -3.8210 C 0 0 0 0 0 0 4.8464 8.7283 -4.4254 C 0 0 0 0 0 0 4.4480 7.4528 -3.9474 C 0 0 0 0 0 0 4.9684 6.2934 -4.5669 C 0 0 0 0 0 0 5.8684 6.4008 -5.6452 C 0 0 0 0 0 0 6.2573 7.6690 -6.1149 C 0 0 0 0 0 0 5.7474 8.8310 -5.5058 C 0 0 0 0 0 0 1.1800 4.0180 -2.1952 O 0 0 0 0 0 0 -1.3062 -1.8633 -1.3941 H 0 0 0 0 0 0 -1.1447 -2.2323 0.3196 H 0 0 0 0 0 0 -2.1401 -0.8791 -0.1969 H 0 0 0 0 0 0 -0.8465 5.3300 -1.2079 H 0 0 0 0 0 0 -2.5456 5.7115 -1.1395 H 0 0 0 0 0 0 -3.2241 7.0154 0.9864 H 0 0 0 0 0 0 -2.0979 8.2909 1.4148 H 0 0 0 0 0 0 0.7869 4.9595 0.5961 H 0 0 0 0 0 0 2.1618 3.9781 0.9793 H 0 0 0 0 0 0 1.3487 6.4841 -1.5715 H 0 0 0 0 0 0 2.7255 6.3975 -0.4587 H 0 0 0 0 0 0 2.3564 8.5135 -1.4370 H 0 0 0 0 0 0 3.0626 10.6955 -2.2799 H 0 0 0 0 0 0 4.6436 10.8705 -4.1795 H 0 0 0 0 0 0 4.6846 5.3124 -4.2176 H 0 0 0 0 0 0 6.2629 5.5097 -6.1117 H 0 0 0 0 0 0 6.9485 7.7520 -6.9414 H 0 0 0 0 0 0 6.0529 9.8006 -5.8718 H 0 0 0 0 0 0 1.5363 4.3984 -2.9919 H 0 0 0 0 0 0 -1.2308 1.6287 0.1064 N 0 3 0 0 0 0 -2.2017 1.3472 0.1365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03980052 > 19_R_33_21_18_20 > -52.9609 > 8.32885e-05 > 1 > 19_R_33_21_18_20 $$$$ ZINC03980070 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.4096 -2.4693 -3.2901 C 0 0 0 0 0 0 9.5044 -2.8615 -2.4748 O 0 0 0 0 0 0 9.9705 -1.9718 -1.5297 C 0 0 0 0 0 0 9.2876 -0.7859 -1.1751 C 0 0 0 0 0 0 9.7956 0.0706 -0.1766 C 0 0 0 0 0 0 11.0247 -0.2304 0.4383 C 0 0 0 0 0 0 11.7098 -1.4120 0.0967 C 0 0 0 0 0 0 11.1740 -2.3023 -0.8679 C 0 0 0 0 0 0 11.7482 -3.5082 -1.2035 O 0 0 0 0 0 0 12.8970 -3.9447 -0.4859 C 0 0 0 0 0 0 13.1623 -5.4127 -0.8213 C 0 0 0 0 0 0 14.3012 -5.8648 -0.8129 O 0 0 0 0 0 0 12.1171 -6.1857 -1.0943 N 0 0 0 0 0 0 9.0105 1.2450 0.2399 C 0 0 0 0 0 0 7.8165 1.1692 0.7231 N 0 0 0 0 0 0 7.3464 -0.0563 1.0776 N 0 0 0 0 0 0 6.0578 -0.4346 1.0683 C 0 0 0 0 0 0 5.1510 0.3202 0.7105 O 0 0 0 0 0 0 5.7232 -1.8776 1.5123 C 0 0 2 0 0 0 5.7169 -1.8705 2.6019 H 0 0 0 0 0 0 6.7351 -2.9142 1.0227 C 0 0 0 0 0 0 8.0055 -3.1777 1.7643 C 0 0 0 0 0 0 8.3453 -2.5085 2.9673 C 0 0 0 0 0 0 9.5614 -2.7816 3.6227 C 0 0 0 0 0 0 10.4520 -3.7327 3.0946 C 0 0 0 0 0 0 10.1254 -4.4119 1.9074 C 0 0 0 0 0 0 8.9130 -4.1350 1.2391 C 0 0 0 0 0 0 8.5708 -4.8483 -0.0376 C 0 0 0 0 0 0 9.3270 -5.6683 -0.5563 O 0 0 0 0 0 0 7.3847 -4.5008 -0.5687 N 0 0 0 0 0 0 7.1071 -4.9527 -1.4272 H 0 0 0 0 0 0 6.4986 -3.5619 -0.0782 N 0 0 0 0 0 0 4.3546 -2.1819 1.0959 N 0 0 0 0 0 0 3.4102 -2.7168 1.8707 C 0 0 0 0 0 0 3.6493 -3.2196 2.9670 O 0 0 0 0 0 0 2.0305 -2.7325 1.2816 C 0 0 0 0 0 0 1.1581 -3.8056 1.5661 C 0 0 0 0 0 0 -0.1446 -3.8280 1.0300 C 0 0 0 0 0 0 -0.5881 -2.7703 0.2133 C 0 0 0 0 0 0 0.2685 -1.6869 -0.0610 C 0 0 0 0 0 0 1.5717 -1.6644 0.4743 C 0 0 0 0 0 0 8.2307 -3.2370 -4.0427 H 0 0 0 0 0 0 7.4946 -2.3628 -2.7063 H 0 0 0 0 0 0 8.6152 -1.5351 -3.8144 H 0 0 0 0 0 0 8.3481 -0.5242 -1.6390 H 0 0 0 0 0 0 11.4316 0.4236 1.1968 H 0 0 0 0 0 0 12.6392 -1.6226 0.6029 H 0 0 0 0 0 0 13.7651 -3.3420 -0.7568 H 0 0 0 0 0 0 12.7492 -3.8747 0.5921 H 0 0 0 0 0 0 11.1762 -5.7947 -1.0805 H 0 0 0 0 0 0 12.2719 -7.1520 -1.3222 H 0 0 0 0 0 0 9.4613 2.2298 0.1113 H 0 0 0 0 0 0 8.0619 -0.7415 1.2735 H 0 0 0 0 0 0 7.6908 -1.7796 3.4205 H 0 0 0 0 0 0 9.8077 -2.2675 4.5412 H 0 0 0 0 0 0 11.3810 -3.9491 3.6034 H 0 0 0 0 0 0 10.8076 -5.1494 1.5074 H 0 0 0 0 0 0 4.0612 -1.7644 0.2267 H 0 0 0 0 0 0 1.4926 -4.6157 2.1994 H 0 0 0 0 0 0 -0.8043 -4.6550 1.2501 H 0 0 0 0 0 0 -1.5884 -2.7855 -0.1946 H 0 0 0 0 0 0 -0.0769 -0.8683 -0.6759 H 0 0 0 0 0 0 2.2082 -0.8140 0.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 32 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 2 0 0 0 39 61 1 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 41 63 1 0 0 0 M END > ZINC03980070 > 19_S_33_17_21_20 > -6.75924 > 5.66088e-05 > 1 > 19_S_33_17_21_20 $$$$ ZINC03980070 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.8206 -2.3760 -3.3212 C 0 0 0 0 0 0 9.8342 -2.8028 -2.4209 O 0 0 0 0 0 0 10.2146 -1.9426 -1.4118 C 0 0 0 0 0 0 9.5003 -0.7685 -1.0766 C 0 0 0 0 0 0 9.9361 0.0674 -0.0275 C 0 0 0 0 0 0 11.1161 -0.2491 0.6704 C 0 0 0 0 0 0 11.8246 -1.4237 0.3557 C 0 0 0 0 0 0 11.3636 -2.2893 -0.6671 C 0 0 0 0 0 0 11.9725 -3.4799 -0.9929 O 0 0 0 0 0 0 12.9517 -4.0128 -0.1061 C 0 0 0 0 0 0 13.0937 -5.5103 -0.3783 C 0 0 0 0 0 0 14.1091 -6.1187 -0.0636 O 0 0 0 0 0 0 12.0613 -6.1300 -0.9393 N 0 0 0 0 0 0 9.1407 1.2484 0.3454 C 0 0 0 0 0 0 7.9221 1.1918 0.7636 N 0 0 0 0 0 0 7.3983 -0.0251 1.0688 N 0 0 0 0 0 0 6.0872 -0.3161 1.1228 C 0 0 0 0 0 0 5.2172 0.5067 0.8302 O 0 0 0 0 0 0 5.6724 -1.7285 1.5930 C 0 0 2 0 0 0 5.6918 -1.7108 2.6816 H 0 0 0 0 0 0 6.6627 -2.7320 1.0472 C 0 0 0 0 0 0 7.8317 -3.1721 1.7301 C 0 0 0 0 0 0 8.2123 -2.6983 3.0128 C 0 0 0 0 0 0 9.3859 -3.1800 3.6287 C 0 0 0 0 0 0 10.1907 -4.1338 2.9780 C 0 0 0 0 0 0 9.8255 -4.6049 1.7034 C 0 0 0 0 0 0 8.6561 -4.1220 1.0758 C 0 0 0 0 0 0 8.2704 -4.5514 -0.2129 C 0 0 0 0 0 0 9.0236 -5.4387 -0.9189 O 0 0 0 0 0 0 7.1618 -4.0830 -0.8179 N 0 0 0 0 0 0 8.6056 -5.5303 -1.7621 H 0 0 0 0 0 0 6.3809 -3.1904 -0.2046 N 0 0 0 0 0 0 4.3153 -2.0371 1.1481 N 0 0 0 0 0 0 3.3358 -2.4904 1.9280 C 0 0 0 0 0 0 3.5097 -2.8138 3.1019 O 0 0 0 0 0 0 2.0034 -2.6550 1.2577 C 0 0 0 0 0 0 1.1470 -3.7078 1.6478 C 0 0 0 0 0 0 -0.1126 -3.8674 1.0370 C 0 0 0 0 0 0 -0.5294 -2.9674 0.0377 C 0 0 0 0 0 0 0.3101 -1.9040 -0.3453 C 0 0 0 0 0 0 1.5702 -1.7445 0.2648 C 0 0 0 0 0 0 8.6995 -3.1230 -4.1054 H 0 0 0 0 0 0 7.8568 -2.2667 -2.8232 H 0 0 0 0 0 0 9.0853 -1.4331 -3.8016 H 0 0 0 0 0 0 8.5969 -0.4971 -1.6029 H 0 0 0 0 0 0 11.4683 0.3911 1.4671 H 0 0 0 0 0 0 12.7185 -1.6451 0.9184 H 0 0 0 0 0 0 13.9102 -3.5138 -0.2544 H 0 0 0 0 0 0 12.6602 -3.9016 0.9390 H 0 0 0 0 0 0 11.2386 -5.5856 -1.1756 H 0 0 0 0 0 0 12.1248 -7.1142 -1.1351 H 0 0 0 0 0 0 9.6115 2.2272 0.2454 H 0 0 0 0 0 0 8.0778 -0.7573 1.2192 H 0 0 0 0 0 0 7.6195 -1.9843 3.5639 H 0 0 0 0 0 0 9.6664 -2.8271 4.6121 H 0 0 0 0 0 0 11.0837 -4.5087 3.4599 H 0 0 0 0 0 0 10.4317 -5.3439 1.2007 H 0 0 0 0 0 0 4.1091 -1.8282 0.1848 H 0 0 0 0 0 0 1.4608 -4.3969 2.4197 H 0 0 0 0 0 0 -0.7593 -4.6785 1.3388 H 0 0 0 0 0 0 -1.4965 -3.0880 -0.4287 H 0 0 0 0 0 0 -0.0152 -1.2057 -1.1030 H 0 0 0 0 0 0 2.1931 -0.9103 -0.0266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 30 32 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 2 0 0 0 39 61 1 0 0 0 40 41 1 0 0 0 40 62 1 0 0 0 41 63 1 0 0 0 M END > ZINC03980070 > 19_S_33_17_21_20 > -11.7144 > 6.57436e-05 > 1 > 19_S_33_17_21_20 $$$$ ZINC03980272 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.8956 5.5942 9.9075 C 0 0 0 0 0 0 6.3977 5.8075 9.8295 C 0 0 0 0 0 0 5.8611 6.7285 8.9042 C 0 0 0 0 0 0 4.4681 6.9323 8.8388 C 0 0 0 0 0 0 3.6166 6.2135 9.7001 C 0 0 0 0 0 0 4.1458 5.2989 10.6313 C 0 0 0 0 0 0 5.5386 5.0944 10.6931 C 0 0 0 0 0 0 1.8465 6.4939 9.6160 S 0 0 0 0 0 0 1.6008 7.9107 9.3096 O 0 0 0 0 0 0 1.1899 5.8640 10.7709 O 0 0 0 0 0 0 1.3429 5.6385 8.2247 N 0 0 0 0 0 0 1.5332 4.2802 8.0126 C 0 0 0 0 0 0 2.4268 3.6479 8.5633 O 0 0 0 0 0 0 0.6701 3.6898 7.1554 N 0 0 0 0 0 0 0.6926 2.2530 6.8876 C 0 0 0 0 0 0 -0.6192 1.9358 6.1554 C 0 0 2 0 0 0 -1.3699 1.6195 6.8834 H 0 0 0 0 0 0 -0.4892 0.9241 5.0040 C 0 0 0 0 0 0 -0.4484 3.1431 4.1006 C 0 0 0 0 0 0 -1.0225 3.2562 5.5181 C 0 0 2 0 0 0 -2.1096 3.3518 5.4712 H 0 0 0 0 0 0 -0.4013 4.3463 6.4034 C 0 0 0 0 0 0 0.2733 1.2356 2.6350 C 0 0 0 0 0 0 -0.3215 1.7107 1.2989 C 0 0 1 0 0 0 -0.1638 2.7844 1.1764 H 0 0 0 0 0 0 0.2494 0.9705 0.0807 C 0 0 0 0 0 0 -0.2234 1.6619 -1.0641 O 0 0 0 0 0 0 0.1510 1.2037 -2.3082 C 0 0 0 0 0 0 0.9737 0.0701 -2.5292 C 0 0 0 0 0 0 1.3047 -0.3248 -3.8411 C 0 0 0 0 0 0 0.8212 0.4033 -4.9464 C 0 0 0 0 0 0 0.0035 1.5303 -4.7329 C 0 0 0 0 0 0 -0.3270 1.9244 -3.4215 C 0 0 0 0 0 0 1.1649 -0.0065 -6.2994 C 0 0 0 0 0 0 1.4386 -0.3327 -7.3739 N 0 0 0 0 0 0 -1.7110 1.4464 1.3753 O 0 0 0 0 0 0 8.3328 6.2640 10.6486 H 0 0 0 0 0 0 8.1287 4.5681 10.1940 H 0 0 0 0 0 0 8.3709 5.7900 8.9459 H 0 0 0 0 0 0 6.5154 7.2868 8.2497 H 0 0 0 0 0 0 4.0491 7.6449 8.1439 H 0 0 0 0 0 0 3.4810 4.7547 11.2865 H 0 0 0 0 0 0 5.9425 4.3913 11.4079 H 0 0 0 0 0 0 0.5474 6.1145 7.8178 H 0 0 0 0 0 0 0.7792 1.6766 7.8120 H 0 0 0 0 0 0 1.5739 2.0321 6.2828 H 0 0 0 0 0 0 -1.3020 0.1960 5.0262 H 0 0 0 0 0 0 0.4463 0.3656 5.0741 H 0 0 0 0 0 0 0.6054 3.4294 4.0983 H 0 0 0 0 0 0 -0.9723 3.7852 3.3904 H 0 0 0 0 0 0 -1.1437 4.7256 7.1090 H 0 0 0 0 0 0 -0.0334 5.1902 5.8166 H 0 0 0 0 0 0 0.2793 0.1436 2.6439 H 0 0 0 0 0 0 1.3099 1.5565 2.7530 H 0 0 0 0 0 0 -0.0609 -0.0763 0.0747 H 0 0 0 0 0 0 1.3403 1.0053 0.1025 H 0 0 0 0 0 0 1.3669 -0.5189 -1.7152 H 0 0 0 0 0 0 1.9325 -1.1910 -4.0002 H 0 0 0 0 0 0 -0.3721 2.0952 -5.5753 H 0 0 0 0 0 0 -0.9548 2.7910 -3.2720 H 0 0 0 0 0 0 -2.0652 1.5379 0.4928 H 0 0 0 0 0 0 -0.5767 1.7114 3.7518 N 0 3 0 0 0 0 -1.5134 1.5874 3.3724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 18 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 62 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 3 0 0 0 36 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03980272 > 16_R_18_15_20_17 > 20_S_19_22_16_21 > 24_S_36_26_23_25 > 38.4631 > 8.28068e-05 > 1 > 16_R_18_15_20_17 > 20_S_19_22_16_21 > 24_S_36_26_23_25 $$$$ ZINC03980301 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.2539 2.6430 0.5555 C 0 0 0 0 0 0 3.1519 1.6940 0.3910 N 0 0 0 0 0 0 1.8370 2.1815 0.1606 C 0 0 0 0 0 0 0.8295 1.2876 0.0102 C 0 0 0 0 0 0 1.0468 -0.1558 0.0921 C 0 0 0 0 0 0 0.1480 -0.9839 -0.0275 O 0 0 0 0 0 0 2.3311 -0.4931 0.3128 N 0 0 0 0 0 0 2.5335 -1.4761 0.3765 H 0 0 0 0 0 0 3.3880 0.3469 0.4654 C 0 0 0 0 0 0 4.5084 -0.1191 0.6634 O 0 0 0 0 0 0 -0.3443 2.0111 -0.1847 N 0 0 0 0 0 0 0.0608 3.3054 -0.1374 C 0 0 0 0 0 0 1.3634 3.4854 0.0808 N 0 0 0 0 0 0 -0.8497 4.3507 -0.2475 N 0 0 0 0 0 0 -1.5261 4.7531 -1.4791 C 0 0 0 0 0 0 -3.0344 4.9741 -1.2663 C 0 0 0 0 0 0 -3.3141 5.9726 -0.1268 C 0 0 0 0 0 0 -2.5090 5.5680 1.1216 C 0 0 0 0 0 0 -1.0226 5.3685 0.7832 C 0 0 0 0 0 0 -4.8119 6.0169 0.1939 C 0 0 0 0 0 0 -5.4223 5.0057 0.5175 O 0 0 0 0 0 0 -5.4341 7.1847 0.1069 N 0 0 0 0 0 0 -1.7048 1.5084 -0.3346 C 0 0 0 0 0 0 -2.4360 1.4815 1.0181 C 0 0 0 0 0 0 -3.9618 1.4702 0.8710 C 0 0 0 0 0 0 -4.7801 1.6719 2.4767 S 0 0 0 0 0 0 -6.3294 2.2649 1.8915 C 0 0 0 0 0 0 -6.9193 1.9633 0.7245 N 0 0 0 0 0 0 -8.0603 2.7369 0.7616 C 0 0 0 0 0 0 -9.1164 2.9159 -0.1580 C 0 0 0 0 0 0 -10.1904 3.7814 0.1542 C 0 0 0 0 0 0 -10.2225 4.4733 1.3870 C 0 0 0 0 0 0 -9.1771 4.3049 2.3193 C 0 0 0 0 0 0 -8.1201 3.4422 1.9851 C 0 0 0 0 0 0 -7.0039 3.1141 2.7257 O 0 0 0 0 0 0 5.0405 2.4462 -0.1741 H 0 0 0 0 0 0 3.9362 3.6776 0.4252 H 0 0 0 0 0 0 4.6864 2.5519 1.5526 H 0 0 0 0 0 0 -1.0620 5.6683 -1.8499 H 0 0 0 0 0 0 -1.3638 3.9987 -2.2502 H 0 0 0 0 0 0 -3.5154 4.0212 -1.0519 H 0 0 0 0 0 0 -3.4861 5.3321 -2.1921 H 0 0 0 0 0 0 -2.9793 6.9601 -0.4463 H 0 0 0 0 0 0 -2.9118 4.6473 1.5474 H 0 0 0 0 0 0 -2.6112 6.3295 1.8956 H 0 0 0 0 0 0 -0.4779 5.0688 1.6802 H 0 0 0 0 0 0 -0.5728 6.3043 0.4488 H 0 0 0 0 0 0 -4.9373 8.0194 -0.1552 H 0 0 0 0 0 0 -6.4194 7.2004 0.3189 H 0 0 0 0 0 0 -2.2291 2.1463 -1.0418 H 0 0 0 0 0 0 -1.6969 0.5208 -0.7931 H 0 0 0 0 0 0 -2.1037 0.6243 1.6049 H 0 0 0 0 0 0 -2.1611 2.3673 1.5920 H 0 0 0 0 0 0 -4.2702 2.2970 0.2314 H 0 0 0 0 0 0 -4.3110 0.5523 0.3974 H 0 0 0 0 0 0 -9.0881 2.3838 -1.0962 H 0 0 0 0 0 0 -10.9960 3.9125 -0.5557 H 0 0 0 0 0 0 -11.0515 5.1299 1.6164 H 0 0 0 0 0 0 -9.1765 4.8177 3.2689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 M END > ZINC03980301 > -62.3679 > 0.000108855 > 1 $$$$ ZINC03980301 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 4.2842 2.6264 0.5152 C 0 0 0 0 0 0 3.1613 1.6942 0.3687 N 0 0 0 0 0 0 1.8441 2.1702 0.1334 C 0 0 0 0 0 0 0.8082 1.3160 -0.0069 C 0 0 0 0 0 0 1.0438 -0.1549 0.1059 C 0 0 0 0 0 0 0.1437 -0.9793 0.0029 O 0 0 0 0 0 0 2.3282 -0.4860 0.3306 N 0 0 0 0 0 0 2.5258 -1.4716 0.4117 H 0 0 0 0 0 0 3.3871 0.3482 0.4660 C 0 0 0 0 0 0 4.5038 -0.1091 0.6698 O 0 0 0 0 0 0 -0.3348 2.0495 -0.2011 N 0 0 0 0 0 0 0.0229 3.3545 -0.1839 C 0 0 0 0 0 0 -0.7815 4.4175 -0.3001 N 0 0 0 0 0 0 -1.4683 4.7718 -1.5435 C 0 0 0 0 0 0 -2.9747 5.0029 -1.3249 C 0 0 0 0 0 0 -3.2628 5.9854 -0.1718 C 0 0 0 0 0 0 -2.4846 5.5533 1.0867 C 0 0 0 0 0 0 -0.9881 5.3624 0.7963 C 0 0 0 0 0 0 -4.7664 6.0174 0.1270 C 0 0 0 0 0 0 -5.3525 5.0059 0.4901 O 0 0 0 0 0 0 -5.4150 7.1645 -0.0187 N 0 0 0 0 0 0 -1.7218 1.5690 -0.3299 C 0 0 0 0 0 0 -2.4338 1.5619 1.0319 C 0 0 0 0 0 0 -3.9617 1.5807 0.9089 C 0 0 0 0 0 0 -4.7375 1.8638 2.5218 S 0 0 0 0 0 0 -6.3282 2.3531 1.9484 C 0 0 0 0 0 0 -6.9123 1.9938 0.7956 N 0 0 0 0 0 0 -8.1008 2.6934 0.8359 C 0 0 0 0 0 0 -9.1801 2.7844 -0.0691 C 0 0 0 0 0 0 -10.3001 3.5898 0.2420 C 0 0 0 0 0 0 -10.3543 4.3096 1.4578 C 0 0 0 0 0 0 -9.2855 4.2298 2.3750 C 0 0 0 0 0 0 -8.1835 3.4247 2.0432 C 0 0 0 0 0 0 -7.0356 3.1861 2.7702 O 0 0 0 0 0 0 5.0643 2.4057 -0.2167 H 0 0 0 0 0 0 3.9978 3.6686 0.3804 H 0 0 0 0 0 0 4.7311 2.5325 1.5072 H 0 0 0 0 0 0 -1.0166 5.6809 -1.9437 H 0 0 0 0 0 0 -1.3188 3.9986 -2.2991 H 0 0 0 0 0 0 -3.4688 4.0527 -1.1283 H 0 0 0 0 0 0 -3.4234 5.3761 -2.2467 H 0 0 0 0 0 0 -2.9270 6.9803 -0.4665 H 0 0 0 0 0 0 -2.9023 4.6260 1.4823 H 0 0 0 0 0 0 -2.6152 6.2961 1.8752 H 0 0 0 0 0 0 -0.4881 5.0148 1.7021 H 0 0 0 0 0 0 -0.5373 6.3212 0.5352 H 0 0 0 0 0 0 -4.9476 8.0039 -0.3180 H 0 0 0 0 0 0 -6.4044 7.1633 0.1807 H 0 0 0 0 0 0 -2.2404 2.2062 -1.0419 H 0 0 0 0 0 0 -1.7270 0.5739 -0.7749 H 0 0 0 0 0 0 -2.1185 0.6976 1.6181 H 0 0 0 0 0 0 -2.1351 2.4404 1.6033 H 0 0 0 0 0 0 -4.2694 2.3891 0.2455 H 0 0 0 0 0 0 -4.3408 0.6528 0.4790 H 0 0 0 0 0 0 -9.1395 2.2303 -0.9942 H 0 0 0 0 0 0 -11.1261 3.6519 -0.4543 H 0 0 0 0 0 0 -11.2201 4.9176 1.6867 H 0 0 0 0 0 0 -9.3056 4.7649 3.3123 H 0 0 0 0 0 0 1.3465 3.4417 0.0317 N 0 3 0 0 0 0 1.8545 4.3128 0.0974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 59 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 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 17 1 0 0 0 16 19 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03980301 > -40.9054 > 9.87605e-05 > 1 $$$$ ZINC03980797 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.9878 0.6800 5.8698 C 0 0 0 0 0 0 5.0959 -0.4756 6.3525 C 0 0 0 0 0 0 4.2195 -0.0901 7.4534 N 0 0 0 0 0 0 2.8867 0.1534 7.4573 C 0 0 0 0 0 0 2.4154 0.4313 8.6763 N 0 0 0 0 0 0 3.4919 0.3704 9.5254 N 0 0 0 0 0 0 4.5336 0.0499 8.7589 C 0 0 0 0 0 0 6.1739 -0.1913 9.3602 S 0 0 0 0 0 0 5.8289 -0.1965 11.1531 C 0 0 0 0 0 0 7.0501 -0.4745 12.0274 C 0 0 0 0 0 0 6.9043 -0.9020 13.1691 O 0 0 0 0 0 0 8.2537 -0.2268 11.5043 N 0 0 0 0 0 0 9.5143 -0.4265 12.1975 C 0 0 0 0 0 0 10.6842 -0.0803 11.3313 C 0 0 0 0 0 0 12.0353 -0.0954 11.5401 C 0 0 0 0 0 0 12.6370 0.3469 10.3292 C 0 0 0 0 0 0 11.6085 0.6001 9.4672 C 0 0 0 0 0 0 10.4109 0.3444 10.0609 O 0 0 0 0 0 0 1.9903 0.1007 6.3012 C 0 0 0 0 0 0 2.3068 0.7598 5.0915 C 0 0 0 0 0 0 1.4176 0.7072 3.9982 C 0 0 0 0 0 0 0.2019 0.0069 4.1192 C 0 0 0 0 0 0 -0.1245 -0.6552 5.3189 C 0 0 0 0 0 0 0.7702 -0.6049 6.4069 C 0 0 0 0 0 0 -0.9187 -0.0569 2.7197 S 0 0 0 0 0 0 -0.1434 -0.0006 1.4730 O 0 0 0 0 0 0 -2.0222 0.8839 2.9491 O 0 0 0 0 0 0 -1.6086 -1.6484 2.7970 N 0 0 0 0 0 0 -3.0519 -1.7514 3.0616 C 0 0 0 0 0 0 -3.8153 -1.5358 1.7393 C 0 0 0 0 0 0 -1.8966 -2.4512 0.4933 C 0 0 0 0 0 0 -1.1316 -2.6409 1.8222 C 0 0 0 0 0 0 -4.1297 -2.3813 -0.5587 C 0 0 0 0 0 0 5.4049 1.5431 5.5505 H 0 0 0 0 0 0 6.6648 1.0158 6.6561 H 0 0 0 0 0 0 6.6035 0.3664 5.0263 H 0 0 0 0 0 0 5.7171 -1.3089 6.6841 H 0 0 0 0 0 0 4.4948 -0.8623 5.5302 H 0 0 0 0 0 0 5.4106 0.7667 11.4468 H 0 0 0 0 0 0 5.0737 -0.9531 11.3700 H 0 0 0 0 0 0 8.3072 0.1045 10.5514 H 0 0 0 0 0 0 9.5299 0.1855 13.1007 H 0 0 0 0 0 0 9.5890 -1.4664 12.5193 H 0 0 0 0 0 0 12.5305 -0.3885 12.4548 H 0 0 0 0 0 0 13.6897 0.4658 10.1161 H 0 0 0 0 0 0 11.5546 0.9505 8.4463 H 0 0 0 0 0 0 3.2235 1.3227 5.0036 H 0 0 0 0 0 0 1.6545 1.2133 3.0728 H 0 0 0 0 0 0 -1.0600 -1.1855 5.4101 H 0 0 0 0 0 0 0.5179 -1.0972 7.3367 H 0 0 0 0 0 0 -3.3535 -1.0185 3.8133 H 0 0 0 0 0 0 -3.2758 -2.7297 3.4898 H 0 0 0 0 0 0 -4.8863 -1.6464 1.9182 H 0 0 0 0 0 0 -3.6665 -0.5159 1.3776 H 0 0 0 0 0 0 -1.5922 -3.2268 -0.2116 H 0 0 0 0 0 0 -1.6312 -1.4981 0.0317 H 0 0 0 0 0 0 -1.2818 -3.6450 2.2219 H 0 0 0 0 0 0 -0.0551 -2.5313 1.6725 H 0 0 0 0 0 0 -3.9654 -1.4055 -1.0202 H 0 0 0 0 0 0 -3.8305 -3.1473 -1.2761 H 0 0 0 0 0 0 -5.2011 -2.4950 -0.3855 H 0 0 0 0 0 0 -3.3694 -2.5116 0.7068 N 0 3 0 0 0 0 -3.5670 -3.4298 1.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 62 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03980797 > -7.67037 > 8.81205e-05 > 1 $$$$ ZINC03981634 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -5.2359 0.4761 2.0223 C 0 0 0 0 0 0 -3.9405 -0.0883 2.1642 O 0 0 0 0 0 0 -2.8533 0.7554 2.1199 C 0 0 0 0 0 0 -2.9366 2.1598 1.9828 C 0 0 0 0 0 0 -1.7679 2.9423 1.9456 C 0 0 0 0 0 0 -0.4870 2.3490 2.0383 C 0 0 0 0 0 0 -0.4033 0.9345 2.1886 C 0 0 0 0 0 0 -1.5828 0.1616 2.2231 C 0 0 0 0 0 0 0.9341 0.2173 2.3351 C 0 0 0 0 0 0 1.8119 0.2918 1.0685 C 0 0 0 0 0 0 1.7414 1.6413 0.3257 C 0 0 1 0 0 0 0.7779 1.6941 -0.1856 H 0 0 0 0 0 0 1.8090 2.8171 1.3116 C 0 0 0 0 0 0 2.8795 3.4246 1.4313 O 0 0 0 0 0 0 0.6853 3.1793 1.9812 N 0 0 0 0 0 0 0.7039 4.4584 2.7161 C 0 0 0 0 0 0 0.6346 5.6469 1.7476 C 0 0 0 0 0 0 -0.3472 5.8258 1.0341 O 0 0 0 0 0 0 1.6885 6.4695 1.6834 N 0 0 0 0 0 0 1.8852 7.5033 0.6627 C 0 0 2 0 0 0 1.5151 7.1240 -0.2936 H 0 0 0 0 0 0 3.3935 7.7195 0.5239 C 0 0 0 0 0 0 3.6392 8.7500 -0.5679 C 0 0 0 0 0 0 3.0138 10.0951 -0.1900 C 0 0 0 0 0 0 1.5757 10.0082 0.1876 N 0 0 0 0 0 0 1.1325 8.8226 1.0089 C 0 0 1 0 0 0 1.3346 9.0792 2.0501 H 0 0 0 0 0 0 -0.2514 8.5161 0.9071 O 0 0 0 0 0 0 0.7823 11.1082 -0.0073 C 0 0 0 0 0 0 -1.1558 11.8764 0.2614 H 0 0 0 0 0 0 1.2316 12.2326 -0.5877 N 0 0 0 0 0 0 2.7738 1.6940 -0.7199 N 0 0 1 0 0 0 2.6177 2.7514 -2.0662 S 0 0 0 0 0 0 3.7160 2.4180 -2.9800 O 0 0 0 0 0 0 1.2184 2.6873 -2.5065 O 0 0 0 0 0 0 2.9321 4.4334 -1.3905 C 0 0 0 0 0 0 2.9805 5.4900 -2.4785 C 0 0 0 0 0 0 4.2206 5.9527 -2.9683 C 0 0 0 0 0 0 4.2594 6.9489 -3.9627 C 0 0 0 0 0 0 3.0611 7.4876 -4.4698 C 0 0 0 0 0 0 1.8223 7.0262 -3.9847 C 0 0 0 0 0 0 1.7812 6.0296 -2.9911 C 0 0 0 0 0 0 -5.9805 -0.3190 2.0597 H 0 0 0 0 0 0 -5.4577 1.1733 2.8313 H 0 0 0 0 0 0 -5.3462 0.9857 1.0641 H 0 0 0 0 0 0 -3.8882 2.6618 1.8990 H 0 0 0 0 0 0 -1.8814 4.0082 1.8236 H 0 0 0 0 0 0 -1.5262 -0.9120 2.3335 H 0 0 0 0 0 0 1.4612 0.6583 3.1825 H 0 0 0 0 0 0 0.7782 -0.8276 2.6079 H 0 0 0 0 0 0 2.8401 0.0332 1.3250 H 0 0 0 0 0 0 1.4736 -0.4800 0.3752 H 0 0 0 0 0 0 -0.1401 4.5185 3.4040 H 0 0 0 0 0 0 1.5920 4.5221 3.3474 H 0 0 0 0 0 0 2.4727 6.2475 2.2820 H 0 0 0 0 0 0 3.8341 8.0523 1.4654 H 0 0 0 0 0 0 3.8897 6.7850 0.2559 H 0 0 0 0 0 0 3.2373 8.4013 -1.5210 H 0 0 0 0 0 0 4.7128 8.8720 -0.7215 H 0 0 0 0 0 0 3.1469 10.7564 -1.0446 H 0 0 0 0 0 0 3.5583 10.5423 0.6427 H 0 0 0 0 0 0 -0.3523 7.5561 0.9225 H 0 0 0 0 0 0 2.1814 12.3040 -0.9264 H 0 0 0 0 0 0 0.6376 13.0371 -0.7319 H 0 0 0 0 0 0 3.7344 1.6115 -0.3937 H 0 0 0 0 0 0 2.1219 4.6690 -0.7104 H 0 0 0 0 0 0 3.8667 4.3972 -0.8350 H 0 0 0 0 0 0 5.1483 5.5344 -2.6034 H 0 0 0 0 0 0 5.2100 7.2852 -4.3519 H 0 0 0 0 0 0 3.0927 8.2354 -5.2494 H 0 0 0 0 0 0 0.9019 7.4183 -4.3933 H 0 0 0 0 0 0 0.8234 5.6648 -2.6446 H 0 0 0 0 0 0 -0.4954 11.1230 0.3754 N 0 3 0 0 0 0 -0.8442 10.2070 0.6961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 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 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 62 1 0 0 0 29 31 1 0 0 0 29 73 2 0 0 0 30 73 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 72 1 0 0 0 73 74 1 0 0 0 M CHG 1 73 1 M END > ZINC03981634 > 11_S_32_13_10_12 > 20_R_19_26_22_21 > 26_S_28_25_20_27 > -19.4032 > 4.87297e-05 > 1 > 11_S_32_13_10_12 > 20_R_19_26_22_21 > 26_S_28_25_20_27 > 32_S_33_11_65 $$$$ ZINC03981735 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 10.6496 -6.7953 2.8767 C 0 0 0 0 0 0 9.4175 -6.6878 3.8001 C 0 0 2 0 0 0 9.1094 -5.6406 3.8198 H 0 0 0 0 0 0 9.8313 -7.0762 5.2343 C 0 0 0 0 0 0 8.6602 -6.9538 6.2106 C 0 0 0 0 0 0 7.4835 -7.7946 5.7128 C 0 0 0 0 0 0 7.0743 -7.4056 4.2774 C 0 0 2 0 0 0 6.7507 -6.3631 4.2990 H 0 0 0 0 0 0 7.9039 -7.3587 1.8933 C 0 0 0 0 0 0 7.3921 -5.9534 1.5002 C 0 0 0 0 0 0 7.0730 -5.8481 -0.0007 C 0 0 0 0 0 0 6.5805 -4.4508 -0.4132 C 0 0 0 0 0 0 6.3018 -4.3496 -1.9268 C 0 0 0 0 0 0 5.9032 -2.9847 -2.3276 N 0 0 0 0 0 0 6.9106 -1.9883 -2.5739 C 0 0 0 0 0 0 8.2953 -2.2355 -2.3944 C 0 0 0 0 0 0 9.2414 -1.2266 -2.6569 C 0 0 0 0 0 0 8.8189 0.0394 -3.0985 C 0 0 0 0 0 0 7.4482 0.2976 -3.2762 C 0 0 0 0 0 0 6.4948 -0.7062 -3.0166 C 0 0 0 0 0 0 5.1434 -0.4050 -3.1984 N 0 0 0 0 0 0 4.2470 -1.2802 -2.9390 C 0 0 0 0 0 0 4.5770 -2.7072 -2.4909 C 0 0 0 0 0 0 3.6760 -3.5383 -2.3411 O 0 0 0 0 0 0 2.8331 -0.8747 -3.1516 C 0 0 0 0 0 0 2.4589 -0.4011 -4.4315 C 0 0 0 0 0 0 1.1309 0.0025 -4.6923 C 0 0 0 0 0 0 0.1700 -0.0757 -3.6606 C 0 0 0 0 0 0 0.5397 -0.5337 -2.3791 C 0 0 0 0 0 0 1.8690 -0.9256 -2.1110 C 0 0 0 0 0 0 2.2017 -1.3105 -0.8413 O 0 0 0 0 0 0 0.7621 0.5053 -6.0162 C 0 0 0 0 0 0 -0.3597 0.0946 -6.6079 N 0 0 0 0 0 0 5.8631 -8.2627 3.8523 C 0 0 0 0 0 0 10.4838 -6.3394 1.9002 H 0 0 0 0 0 0 11.5021 -6.2673 3.3079 H 0 0 0 0 0 0 10.9602 -7.8301 2.7251 H 0 0 0 0 0 0 10.2232 -8.0950 5.2562 H 0 0 0 0 0 0 10.6464 -6.4354 5.5773 H 0 0 0 0 0 0 8.9638 -7.2821 7.2066 H 0 0 0 0 0 0 8.3611 -5.9087 6.3114 H 0 0 0 0 0 0 7.7423 -8.8542 5.7622 H 0 0 0 0 0 0 6.6402 -7.6614 6.3938 H 0 0 0 0 0 0 7.1675 -8.1087 1.6053 H 0 0 0 0 0 0 8.7674 -7.6171 1.2807 H 0 0 0 0 0 0 8.1351 -5.1952 1.7494 H 0 0 0 0 0 0 6.4931 -5.7033 2.0647 H 0 0 0 0 0 0 6.3166 -6.5878 -0.2695 H 0 0 0 0 0 0 7.9636 -6.0970 -0.5805 H 0 0 0 0 0 0 7.3198 -3.7034 -0.1223 H 0 0 0 0 0 0 5.6692 -4.2055 0.1351 H 0 0 0 0 0 0 5.5408 -5.0840 -2.1982 H 0 0 0 0 0 0 7.1697 -4.6644 -2.5056 H 0 0 0 0 0 0 8.6678 -3.1885 -2.0543 H 0 0 0 0 0 0 10.2959 -1.4222 -2.5208 H 0 0 0 0 0 0 9.5456 0.8140 -3.2994 H 0 0 0 0 0 0 7.1318 1.2752 -3.6107 H 0 0 0 0 0 0 3.2052 -0.3578 -5.2141 H 0 0 0 0 0 0 -0.8503 0.2409 -3.8321 H 0 0 0 0 0 0 -0.2070 -0.5621 -1.5974 H 0 0 0 0 0 0 1.4789 -1.3731 -0.2338 H 0 0 0 0 0 0 1.3449 1.7465 -7.5660 H 0 0 0 0 0 0 -0.9147 -0.6224 -6.1586 H 0 0 0 0 0 0 -0.6692 0.4336 -7.5072 H 0 0 0 0 0 0 6.1314 -9.3106 3.7104 H 0 0 0 0 0 0 5.0835 -8.2344 4.6157 H 0 0 0 0 0 0 5.3931 -7.9013 2.9373 H 0 0 0 0 0 0 8.2473 -7.5141 3.3434 N 0 3 0 0 0 0 8.5593 -8.4715 3.4335 H 0 0 0 0 0 0 1.5449 1.3814 -6.6462 N 0 3 0 0 0 0 2.3571 1.7445 -6.1628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 68 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 68 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 68 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 70 2 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 62 70 1 0 0 0 68 69 1 0 0 0 70 71 1 0 0 0 M CHG 2 68 1 70 1 M END > ZINC03981735 > 2_R_68_4_1_3 > 7_S_68_6_34_8 > 113.696 > 7.81636e-05 > 1 > 2_R_68_4_1_3 > 7_S_68_6_34_8 $$$$ ZINC03982648 3D Structure written by MMmdl. 75 78 0 0 1 0 999 V2000 -7.7548 -0.0712 6.9475 C 0 0 0 0 0 0 -7.1093 -0.8630 5.9793 C 0 0 0 0 0 0 -6.9388 -0.3760 4.6688 C 0 0 0 0 0 0 -7.4015 0.9122 4.3191 C 0 0 0 0 0 0 -8.0631 1.6935 5.2931 C 0 0 0 0 0 0 -8.2375 1.2048 6.6022 C 0 0 0 0 0 0 -7.2171 1.4420 2.9011 C 0 0 0 0 0 0 -6.2792 2.6760 2.8265 C 0 0 0 0 0 0 -4.8555 2.3972 3.1240 N 0 0 0 0 0 0 -4.1654 1.6057 2.0808 C 0 0 0 0 0 0 -3.7674 0.1726 2.5247 C 0 0 0 0 0 0 -3.0931 -0.6109 1.3809 C 0 0 0 0 0 0 -1.6585 -0.1249 1.0986 C 0 0 0 0 0 0 -0.7667 -0.1598 2.3575 C 0 0 0 0 0 0 -1.4477 0.5991 3.5167 C 0 0 0 0 0 0 -2.8752 0.0918 3.7805 C 0 0 0 0 0 0 0.6277 0.4203 2.0481 C 0 0 0 0 0 0 1.5461 0.2901 3.1931 N 0 0 0 0 0 0 2.7075 0.9380 3.3592 C 0 0 0 0 0 0 3.1502 1.8019 2.4463 N 0 0 0 0 0 0 -4.1367 3.2532 3.8985 C 0 0 0 0 0 0 -3.0144 3.6546 3.5816 O 0 0 0 0 0 0 -4.7152 3.6303 5.0579 N 0 0 0 0 0 0 -4.9690 2.6408 6.1099 C 0 0 0 0 0 0 -3.7668 2.5636 7.0667 C 0 0 0 0 0 0 -3.5042 3.8511 7.6081 O 0 0 0 0 0 0 -3.2112 4.8226 6.6113 C 0 0 0 0 0 0 -4.4005 4.9395 5.6403 C 0 0 0 0 0 0 -8.5691 1.6750 2.2274 C 0 0 0 0 0 0 -9.2224 2.9295 2.2743 C 0 0 0 0 0 0 -10.4684 3.1089 1.6427 C 0 0 0 0 0 0 -11.0756 2.0376 0.9615 C 0 0 0 0 0 0 -10.4372 0.7845 0.9156 C 0 0 0 0 0 0 -9.1913 0.6047 1.5468 C 0 0 0 0 0 0 -7.8946 -0.4479 7.9509 H 0 0 0 0 0 0 -6.7578 -1.8509 6.2401 H 0 0 0 0 0 0 -6.4639 -1.0076 3.9343 H 0 0 0 0 0 0 -8.4453 2.6715 5.0398 H 0 0 0 0 0 0 -8.7470 1.8077 7.3404 H 0 0 0 0 0 0 -6.7503 0.6493 2.3174 H 0 0 0 0 0 0 -6.6751 3.4705 3.4599 H 0 0 0 0 0 0 -6.3189 3.0866 1.8162 H 0 0 0 0 0 0 -3.2908 2.1416 1.7111 H 0 0 0 0 0 0 -4.8041 1.5242 1.2002 H 0 0 0 0 0 0 -4.6923 -0.3512 2.7579 H 0 0 0 0 0 0 -3.6950 -0.5457 0.4730 H 0 0 0 0 0 0 -3.0657 -1.6705 1.6405 H 0 0 0 0 0 0 -1.6893 0.8859 0.6906 H 0 0 0 0 0 0 -1.2206 -0.7470 0.3165 H 0 0 0 0 0 0 -0.6557 -1.2052 2.6516 H 0 0 0 0 0 0 -0.8681 0.5028 4.4346 H 0 0 0 0 0 0 -1.4709 1.6644 3.2901 H 0 0 0 0 0 0 -3.3220 0.6301 4.6140 H 0 0 0 0 0 0 -2.8256 -0.9472 4.1099 H 0 0 0 0 0 0 1.0690 -0.0912 1.1912 H 0 0 0 0 0 0 0.5303 1.4729 1.7778 H 0 0 0 0 0 0 1.2424 -0.3786 3.8876 H 0 0 0 0 0 0 4.3139 1.1856 4.6201 H 0 0 0 0 0 0 2.6044 1.9923 1.6172 H 0 0 0 0 0 0 4.0173 2.3109 2.5448 H 0 0 0 0 0 0 -5.8613 2.9325 6.6643 H 0 0 0 0 0 0 -5.1693 1.6511 5.7018 H 0 0 0 0 0 0 -2.8800 2.1862 6.5551 H 0 0 0 0 0 0 -3.9811 1.8740 7.8836 H 0 0 0 0 0 0 -2.2949 4.5531 6.0837 H 0 0 0 0 0 0 -3.0262 5.7813 7.0964 H 0 0 0 0 0 0 -4.1811 5.6747 4.8632 H 0 0 0 0 0 0 -5.2776 5.3109 6.1715 H 0 0 0 0 0 0 -8.7862 3.7661 2.7978 H 0 0 0 0 0 0 -10.9628 4.0689 1.6841 H 0 0 0 0 0 0 -12.0333 2.1752 0.4801 H 0 0 0 0 0 0 -10.9068 -0.0408 0.3998 H 0 0 0 0 0 0 -8.7187 -0.3661 1.5115 H 0 0 0 0 0 0 3.4341 0.7172 4.4525 N 0 3 0 0 0 0 3.1243 0.0787 5.1733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 74 2 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 28 68 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 69 1 0 0 0 31 32 1 0 0 0 31 70 1 0 0 0 32 33 2 0 0 0 32 71 1 0 0 0 33 34 1 0 0 0 33 72 1 0 0 0 34 73 1 0 0 0 58 74 1 0 0 0 74 75 1 0 0 0 M CHG 1 74 1 M END > ZINC03982648 > 33.4341 > 0.00010191 > 1 $$$$ ZINC03985882 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.1537 5.6429 -2.6905 C 0 0 0 0 0 0 -2.6917 4.5852 -1.8656 O 0 0 0 0 0 0 -1.3923 4.2944 -1.8323 C 0 0 0 0 0 0 -0.5151 4.8154 -2.5220 O 0 0 0 0 0 0 -1.0714 3.1721 -0.8330 C 0 0 2 0 0 0 -1.5421 2.2569 -1.1946 H 0 0 0 0 0 0 -1.6072 3.4666 0.5872 C 0 0 0 0 0 0 0.5552 2.5332 0.8519 C 0 0 0 0 0 0 0.4404 2.9372 -0.6252 C 0 0 1 0 0 0 0.9584 3.8967 -0.7004 H 0 0 0 0 0 0 1.0902 2.0067 -1.6514 C 0 0 0 0 0 0 0.9253 0.6027 -1.5962 C 0 0 0 0 0 0 1.5049 -0.2193 -2.5830 C 0 0 0 0 0 0 2.2401 0.3496 -3.6418 C 0 0 0 0 0 0 2.3999 1.7505 -3.7194 C 0 0 0 0 0 0 1.8302 2.5701 -2.7185 C 0 0 0 0 0 0 3.1328 2.3498 -4.8380 C 0 0 0 0 0 0 4.2847 1.8231 -5.2545 N 0 0 0 0 0 0 -0.7702 3.0479 2.9269 C 0 0 0 0 0 0 -1.6801 4.1340 3.4519 C 0 0 0 0 0 0 -1.1417 5.3988 3.7680 C 0 0 0 0 0 0 -1.9999 6.5026 3.9130 C 0 0 0 0 0 0 -3.3895 6.3478 3.7384 C 0 0 0 0 0 0 -3.9284 5.0543 3.5895 C 0 0 0 0 0 0 -3.0777 3.9452 3.4468 C 0 0 0 0 0 0 -4.2448 7.5248 3.5676 C 0 0 0 0 0 0 -4.7718 8.1979 4.6899 C 0 0 0 0 0 0 -5.5925 9.3298 4.5241 C 0 0 0 0 0 0 -5.8939 9.8000 3.2323 C 0 0 0 0 0 0 -5.3724 9.1397 2.1025 C 0 0 0 0 0 0 -4.5469 8.0042 2.2657 C 0 0 0 0 0 0 -3.8641 7.1531 0.8086 S 0 0 0 0 0 0 -2.3939 7.1514 0.8673 O 0 0 0 0 0 0 -4.5753 5.8825 0.6150 O 0 0 0 0 0 0 -4.2796 8.1320 -0.5239 N 0 0 0 0 0 0 -4.2299 5.7660 -2.5671 H 0 0 0 0 0 0 -2.6735 6.5847 -2.4209 H 0 0 0 0 0 0 -2.9514 5.4365 -3.7421 H 0 0 0 0 0 0 -2.0860 4.4450 0.6746 H 0 0 0 0 0 0 -2.3625 2.7222 0.8450 H 0 0 0 0 0 0 0.2856 1.4872 1.0050 H 0 0 0 0 0 0 1.5592 2.6862 1.2519 H 0 0 0 0 0 0 0.3448 0.1333 -0.8152 H 0 0 0 0 0 0 1.3704 -1.2928 -2.5381 H 0 0 0 0 0 0 2.6539 -0.2978 -4.4042 H 0 0 0 0 0 0 1.9498 3.6445 -2.7798 H 0 0 0 0 0 0 3.1251 3.8834 -6.2259 H 0 0 0 0 0 0 4.6734 1.0348 -4.7531 H 0 0 0 0 0 0 4.8082 2.1816 -6.0403 H 0 0 0 0 0 0 -1.2505 2.0702 3.0006 H 0 0 0 0 0 0 0.1385 3.0114 3.5308 H 0 0 0 0 0 0 -0.0741 5.5632 3.8122 H 0 0 0 0 0 0 -1.5841 7.4911 4.0555 H 0 0 0 0 0 0 -4.9972 4.9264 3.4792 H 0 0 0 0 0 0 -3.5157 2.9800 3.2334 H 0 0 0 0 0 0 -4.5484 7.8433 5.6866 H 0 0 0 0 0 0 -5.9942 9.8375 5.3909 H 0 0 0 0 0 0 -6.5278 10.6681 3.1113 H 0 0 0 0 0 0 -5.6211 9.5162 1.1237 H 0 0 0 0 0 0 -3.8560 9.0549 -0.4408 H 0 0 0 0 0 0 -5.2906 8.1595 -0.6475 H 0 0 0 0 0 0 -0.4481 3.3868 1.5155 N 0 3 2 0 0 0 -0.0763 4.3281 1.5499 H 0 0 0 0 0 0 2.6557 3.4318 -5.4542 N 0 3 0 0 0 0 1.7470 3.7877 -5.1842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 7 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 62 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 62 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 64 2 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 62 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 47 64 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC03985882 > 5_S_3_7_9_6 > 9_R_8_11_5_10 > 62_S_19_7_8_63 > 48.4348 > 6.0501e-05 > 1 > 5_S_3_7_9_6 > 9_R_8_11_5_10 > 62_S_19_7_8_63 $$$$ ZINC03987020 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.3759 1.1220 -7.1577 C 0 0 0 0 0 0 -0.8782 1.8735 -5.9357 C 0 0 0 0 0 0 -0.3065 1.5926 -4.6768 C 0 0 0 0 0 0 -0.7563 2.2484 -3.5117 C 0 0 0 0 0 0 -1.7822 3.2152 -3.6181 C 0 0 0 0 0 0 -2.3545 3.5052 -4.8698 C 0 0 0 0 0 0 -1.9051 2.8468 -6.0338 C 0 0 0 0 0 0 -2.5270 3.1618 -7.2736 N 0 0 0 0 0 0 -3.8699 2.6132 -7.4949 C 0 0 0 0 0 0 -4.6511 3.3662 -8.5777 C 0 0 0 0 0 0 -3.8116 3.4488 -9.7146 O 0 0 0 0 0 0 -2.6645 4.2734 -9.5022 C 0 0 0 0 0 0 -1.9018 3.9214 -8.2088 C 0 0 0 0 0 0 -0.7626 4.3675 -8.0654 O 0 0 0 0 0 0 -0.1114 1.9259 -2.2880 N 0 0 0 0 0 0 -0.5639 2.0724 -1.0307 C 0 0 0 0 0 0 -1.6957 2.4679 -0.7383 O 0 0 0 0 0 0 0.3996 1.6574 0.0878 C 0 0 1 0 0 0 0.8260 0.7013 -0.2239 H 0 0 0 0 0 0 1.5656 2.6334 0.3454 C 0 0 0 0 0 0 1.0839 3.8176 0.9675 O 0 0 0 0 0 0 2.1218 4.7284 1.2854 C 0 0 0 0 0 0 -0.3520 1.4399 1.3149 N 0 0 0 0 0 0 0.0140 0.6096 2.2901 C 0 0 0 0 0 0 1.0476 -0.0487 2.2150 O 0 0 0 0 0 0 -0.8549 0.6236 3.3118 N 0 0 0 0 0 0 -0.8719 -0.1576 4.4956 C 0 0 0 0 0 0 -1.8072 0.2565 5.4688 C 0 0 0 0 0 0 -1.9164 -0.4567 6.6770 C 0 0 0 0 0 0 -1.0912 -1.5742 6.8833 C 0 0 0 0 0 0 -0.1920 -1.9257 5.8614 C 0 0 0 0 0 0 -0.0935 -1.2412 4.7050 N 0 0 0 0 0 0 -1.1672 -2.3421 8.1151 C 0 0 0 0 0 0 -1.2399 -2.9792 9.1545 C 0 0 0 0 0 0 -1.2068 0.7701 -7.7692 H 0 0 0 0 0 0 0.2521 1.7723 -7.7675 H 0 0 0 0 0 0 0.2167 0.2521 -6.8744 H 0 0 0 0 0 0 0.4816 0.8570 -4.6089 H 0 0 0 0 0 0 -2.1373 3.7552 -2.7529 H 0 0 0 0 0 0 -3.1356 4.2488 -4.9314 H 0 0 0 0 0 0 -3.7572 1.5692 -7.7893 H 0 0 0 0 0 0 -4.4396 2.6130 -6.5649 H 0 0 0 0 0 0 -4.9471 4.3618 -8.2417 H 0 0 0 0 0 0 -5.5628 2.8262 -8.8352 H 0 0 0 0 0 0 -2.9704 5.3190 -9.4532 H 0 0 0 0 0 0 -1.9945 4.1752 -10.3566 H 0 0 0 0 0 0 0.7917 1.4893 -2.3746 H 0 0 0 0 0 0 2.3069 2.1565 0.9892 H 0 0 0 0 0 0 2.0713 2.8795 -0.5898 H 0 0 0 0 0 0 1.6983 5.6171 1.7534 H 0 0 0 0 0 0 2.8334 4.2877 1.9851 H 0 0 0 0 0 0 2.6594 5.0438 0.3902 H 0 0 0 0 0 0 -1.2100 1.9699 1.3467 H 0 0 0 0 0 0 -1.6048 1.2839 3.2307 H 0 0 0 0 0 0 -2.4392 1.1171 5.3090 H 0 0 0 0 0 0 -2.6251 -0.1463 7.4311 H 0 0 0 0 0 0 0.4640 -2.7778 5.9666 H 0 0 0 0 0 0 -1.2987 -3.5392 10.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 33 34 3 0 0 0 34 58 1 0 0 0 M END > ZINC03987020 > 18_R_23_16_20_19 > -16.158 > 5.9312e-05 > 1 > 18_R_23_16_20_19 $$$$ ZINC03987062 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 1.1104 2.7011 -3.2527 C 0 0 0 0 0 0 -0.1123 2.0228 -3.3889 C 0 0 0 0 0 0 -0.9676 1.8782 -2.2799 C 0 0 0 0 0 0 -0.6160 2.4079 -1.0088 C 0 0 0 0 0 0 0.6221 3.0933 -0.8915 C 0 0 0 0 0 0 1.4757 3.2360 -2.0054 C 0 0 0 0 0 0 1.0153 3.6443 0.3398 C 0 0 0 0 0 0 0.1931 3.5177 1.4721 C 0 0 0 0 0 0 0.6230 4.0787 2.6928 C 0 0 0 0 0 0 -0.1706 3.9609 3.8469 C 0 0 0 0 0 0 -1.3963 3.2773 3.7827 C 0 0 0 0 0 0 -1.8294 2.7174 2.5659 C 0 0 0 0 0 0 -1.0470 2.8318 1.3851 C 0 0 0 0 0 0 -1.4618 2.2818 0.1335 C 0 0 0 0 0 0 -2.7724 1.5963 0.0055 C 0 0 0 0 0 0 -3.9163 2.1934 0.0123 N 0 0 0 0 0 0 -3.9436 3.5469 0.1237 N 0 0 0 0 0 0 -5.0545 4.2882 0.1305 C 0 0 0 0 0 0 -6.2039 3.8478 0.0184 O 0 0 0 0 0 0 -4.8146 5.7498 0.2947 C 0 0 0 0 0 0 -5.7629 6.6948 0.5916 C 0 0 0 0 0 0 -5.0494 7.8909 0.5422 N 0 0 0 0 0 0 -3.7438 7.6620 0.2553 N 0 0 0 0 0 0 -3.5912 6.3864 0.1051 N 0 0 0 0 0 0 -5.5185 9.2192 0.6999 C 0 0 0 0 0 0 -4.7675 10.2931 1.2754 C 0 0 0 0 0 0 -5.4812 11.3864 1.2772 N 0 0 0 0 0 0 -6.7035 11.0203 0.6914 O 0 0 0 0 0 0 -6.7001 9.6603 0.3415 N 0 0 0 0 0 0 -3.4731 10.2726 1.8125 N 0 0 0 0 0 0 -7.2261 6.5370 0.9229 C 0 0 0 0 0 0 -8.0300 6.7223 -1.4296 C 0 0 0 0 0 0 -8.7242 5.9566 -2.5695 C 0 0 0 0 0 0 -10.1396 5.5218 -2.1655 C 0 0 0 0 0 0 -10.0935 4.7220 -0.8564 C 0 0 0 0 0 0 -9.3769 5.5127 0.2521 C 0 0 0 0 0 0 1.7690 2.8096 -4.1030 H 0 0 0 0 0 0 -0.3937 1.6089 -4.3469 H 0 0 0 0 0 0 -1.8946 1.3476 -2.4380 H 0 0 0 0 0 0 2.4188 3.7554 -1.9099 H 0 0 0 0 0 0 1.9601 4.1635 0.4174 H 0 0 0 0 0 0 1.5695 4.5972 2.7532 H 0 0 0 0 0 0 0.1671 4.3853 4.7819 H 0 0 0 0 0 0 -2.0014 3.1737 4.6723 H 0 0 0 0 0 0 -2.7727 2.1915 2.5696 H 0 0 0 0 0 0 -2.7553 0.5128 -0.1185 H 0 0 0 0 0 0 -3.0485 4.0159 0.2036 H 0 0 0 0 0 0 -2.8579 9.4762 1.7269 H 0 0 0 0 0 0 -3.0527 11.1360 2.1287 H 0 0 0 0 0 0 -7.2986 5.8938 1.8019 H 0 0 0 0 0 0 -7.6868 7.4774 1.2212 H 0 0 0 0 0 0 -8.5390 7.6714 -1.2500 H 0 0 0 0 0 0 -7.0142 6.9686 -1.7421 H 0 0 0 0 0 0 -8.1337 5.0799 -2.8428 H 0 0 0 0 0 0 -8.7700 6.5803 -3.4642 H 0 0 0 0 0 0 -10.5899 4.9214 -2.9582 H 0 0 0 0 0 0 -10.7793 6.3982 -2.0455 H 0 0 0 0 0 0 -9.5849 3.7702 -1.0234 H 0 0 0 0 0 0 -11.1076 4.4704 -0.5403 H 0 0 0 0 0 0 -9.3164 4.8921 1.1481 H 0 0 0 0 0 0 -9.9593 6.3969 0.5185 H 0 0 0 0 0 0 -8.0120 5.9181 -0.1763 N 0 3 0 0 0 0 -7.5232 5.0458 -0.3781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03987062 > 70.5678 > 8.99425e-05 > 1 $$$$ ZINC03987403 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.5073 7.0129 -1.1981 C 0 0 0 0 0 0 -1.4439 6.1786 -0.8047 C 0 0 0 0 0 0 -1.6768 4.8151 -0.5420 C 0 0 0 0 0 0 -2.9777 4.2813 -0.6657 C 0 0 0 0 0 0 -4.0402 5.1199 -1.0679 C 0 0 0 0 0 0 -3.8044 6.4827 -1.3330 C 0 0 0 0 0 0 -3.2397 2.8194 -0.3305 C 0 0 0 0 0 0 -3.1056 2.5138 1.1788 C 0 0 2 0 0 0 -2.0438 2.5502 1.4270 H 0 0 0 0 0 0 -3.5847 1.0980 1.5092 C 0 0 0 0 0 0 -4.8573 0.9116 2.0957 C 0 0 0 0 0 0 -5.3201 -0.3766 2.4378 C 0 0 0 0 0 0 -4.5196 -1.5018 2.1470 C 0 0 0 0 0 0 -3.2602 -1.3281 1.5404 C 0 0 0 0 0 0 -2.7827 -0.0389 1.2328 C 0 0 0 0 0 0 -1.5432 0.0619 0.6700 O 0 0 0 0 0 0 -6.6053 -0.5276 3.1133 C 0 0 0 0 0 0 -7.4596 -1.4825 2.7450 N 0 0 0 0 0 0 -3.6990 3.5939 1.9661 N 0 0 0 0 0 0 -3.3867 3.9016 3.2397 C 0 0 0 0 0 0 -3.1860 5.2361 3.6397 C 0 0 0 0 0 0 -3.2688 6.3383 2.7558 C 0 0 0 0 0 0 -3.0347 7.6386 3.2393 C 0 0 0 0 0 0 -2.7359 7.8520 4.6005 C 0 0 0 0 0 0 -2.6352 6.7410 5.4656 C 0 0 0 0 0 0 -2.8575 5.4354 5.0019 C 0 0 0 0 0 0 -2.7557 4.3981 5.8449 N 0 0 0 0 0 0 -2.9527 3.1857 5.3525 C 0 0 0 0 0 0 -3.2811 2.8796 4.1013 N 0 0 0 0 0 0 -2.4347 9.2433 5.0820 C 0 0 0 0 0 0 -1.5722 9.8954 4.4971 O 0 0 0 0 0 0 -3.1423 9.7348 6.1257 N 0 0 0 0 0 0 -4.3256 9.1331 6.7487 C 0 0 0 0 0 0 -4.7540 10.0942 7.8603 C 0 0 0 0 0 0 -4.1836 11.4395 7.4355 C 0 0 0 0 0 0 -2.9142 11.0761 6.6648 C 0 0 0 0 0 0 -2.3251 8.0584 -1.4051 H 0 0 0 0 0 0 -0.4475 6.5871 -0.7080 H 0 0 0 0 0 0 -0.8495 4.1890 -0.2400 H 0 0 0 0 0 0 -5.0420 4.7284 -1.1760 H 0 0 0 0 0 0 -4.6171 7.1235 -1.6454 H 0 0 0 0 0 0 -4.2465 2.5644 -0.6653 H 0 0 0 0 0 0 -2.5653 2.1909 -0.9141 H 0 0 0 0 0 0 -5.4700 1.7777 2.3026 H 0 0 0 0 0 0 -4.8455 -2.4992 2.4072 H 0 0 0 0 0 0 -2.6400 -2.1880 1.3260 H 0 0 0 0 0 0 -1.1238 0.9056 0.7385 H 0 0 0 0 0 0 -7.8006 0.2512 4.6186 H 0 0 0 0 0 0 -7.2228 -2.0542 1.9444 H 0 0 0 0 0 0 -8.3481 -1.6382 3.1960 H 0 0 0 0 0 0 -3.7883 4.4277 1.3997 H 0 0 0 0 0 0 -3.4859 6.2125 1.7055 H 0 0 0 0 0 0 -3.0684 8.4848 2.5630 H 0 0 0 0 0 0 -2.3501 6.8804 6.4974 H 0 0 0 0 0 0 -2.8615 2.3619 6.0450 H 0 0 0 0 0 0 -5.1130 9.0391 5.9990 H 0 0 0 0 0 0 -4.1333 8.1443 7.1624 H 0 0 0 0 0 0 -4.3003 9.7893 8.8048 H 0 0 0 0 0 0 -5.8347 10.1203 8.0060 H 0 0 0 0 0 0 -3.9908 12.1050 8.2782 H 0 0 0 0 0 0 -4.8859 11.9431 6.7693 H 0 0 0 0 0 0 -2.0505 11.0434 7.3306 H 0 0 0 0 0 0 -2.7037 11.8100 5.8841 H 0 0 0 0 0 0 -6.9305 0.2939 4.1112 N 0 3 0 0 0 0 -6.2383 0.9785 4.3954 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 64 2 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 48 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03987403 > 8_R_19_10_7_9 > -69.5079 > 7.56926e-05 > 1 > 8_R_19_10_7_9 $$$$ ZINC03987619 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 11.2968 0.3016 -0.0093 C 0 0 0 0 0 0 10.0321 0.8349 -0.7019 C 0 0 0 0 0 0 9.8070 0.0662 -2.0188 C 0 0 0 0 0 0 8.8127 0.6644 0.2352 C 0 0 0 0 0 0 7.5552 1.1119 -0.3596 N 0 0 0 0 0 0 6.9918 2.3333 -0.2859 C 0 0 0 0 0 0 7.7774 3.3563 -0.2105 N 0 0 0 0 0 0 7.2040 4.6091 -0.1272 C 0 0 0 0 0 0 5.8339 4.8426 -0.1575 C 0 0 0 0 0 0 5.0002 3.6852 -0.2645 C 0 0 0 0 0 0 5.6446 2.4407 -0.3258 N 0 0 0 0 0 0 4.7447 1.4273 -0.4218 N 0 0 0 0 0 0 3.6020 2.1040 -0.4108 C 0 0 0 0 0 0 3.6833 3.4637 -0.3106 N 0 0 0 0 0 0 2.2938 1.4157 -0.4986 C 0 0 0 0 0 0 1.0873 2.1526 -0.5649 C 0 0 0 0 0 0 -0.1607 1.5039 -0.6485 C 0 0 0 0 0 0 -0.2230 0.0990 -0.6674 C 0 0 0 0 0 0 0.9641 -0.6524 -0.6028 C 0 0 0 0 0 0 2.2089 0.0028 -0.5196 C 0 0 0 0 0 0 5.2357 6.2347 -0.1269 C 0 0 0 0 0 0 5.9216 7.2252 -0.3565 O 0 0 0 0 0 0 3.9551 6.3799 0.1987 N 0 0 0 0 0 0 8.1347 5.6214 -0.0251 N 0 0 0 0 0 0 9.4796 5.7053 -0.0498 C 0 0 0 0 0 0 10.2709 4.8431 0.7355 C 0 0 0 0 0 0 11.6739 4.8574 0.6386 C 0 0 0 0 0 0 12.2969 5.8064 -0.2086 C 0 0 0 0 0 0 11.5160 6.7179 -0.9635 C 0 0 0 0 0 0 10.1104 6.6493 -0.8827 C 0 0 0 0 0 0 12.0411 7.6649 -1.8143 O 0 0 0 0 0 0 13.4367 7.9264 -1.7573 C 0 0 0 0 0 0 12.3494 3.8903 1.3479 O 0 0 0 0 0 0 13.7336 4.1055 1.5983 C 0 0 0 0 0 0 11.1988 -0.7601 0.2253 H 0 0 0 0 0 0 12.1834 0.4086 -0.6364 H 0 0 0 0 0 0 11.4949 0.8183 0.9317 H 0 0 0 0 0 0 8.9461 0.4401 -2.5755 H 0 0 0 0 0 0 10.6728 0.1259 -2.6800 H 0 0 0 0 0 0 9.6251 -0.9929 -1.8275 H 0 0 0 0 0 0 8.9711 1.1954 1.1767 H 0 0 0 0 0 0 8.6982 -0.3877 0.5041 H 0 0 0 0 0 0 6.8110 0.4154 -0.4046 H 0 0 0 0 0 0 1.1152 3.2323 -0.5534 H 0 0 0 0 0 0 -1.0707 2.0849 -0.6987 H 0 0 0 0 0 0 -1.1794 -0.4008 -0.7314 H 0 0 0 0 0 0 0.9195 -1.7321 -0.6171 H 0 0 0 0 0 0 3.1094 -0.5912 -0.4704 H 0 0 0 0 0 0 3.3470 5.5783 0.3254 H 0 0 0 0 0 0 3.5771 7.3161 0.2324 H 0 0 0 0 0 0 7.6758 6.5318 -0.1251 H 0 0 0 0 0 0 9.7967 4.1449 1.4106 H 0 0 0 0 0 0 13.3720 5.8287 -0.2911 H 0 0 0 0 0 0 9.5209 7.3323 -1.4794 H 0 0 0 0 0 0 13.6688 8.7786 -2.3962 H 0 0 0 0 0 0 13.7572 8.1777 -0.7451 H 0 0 0 0 0 0 14.0164 7.0770 -2.1204 H 0 0 0 0 0 0 14.3267 3.9865 0.6908 H 0 0 0 0 0 0 13.9174 5.0953 2.0199 H 0 0 0 0 0 0 14.0890 3.3706 2.3209 H 0 0 0 0 0 0 10.7220 2.7171 -0.2441 H 0 0 0 0 0 0 10.6726 2.4243 -1.8722 H 0 0 0 0 0 0 10.2137 2.2642 -0.9906 N 0 3 0 0 0 0 9.2829 2.6865 -0.9900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 63 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 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 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 61 63 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03987619 > -48.4932 > 6.67478e-05 > 1 $$$$ ZINC03987620 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 3.2981 15.3514 -1.3130 C 0 0 0 0 0 0 2.7758 14.0286 -1.2541 O 0 0 0 0 0 0 1.5198 13.8691 -0.7104 C 0 0 0 0 0 0 0.8503 12.6699 -1.0126 C 0 0 0 0 0 0 -0.3840 12.3558 -0.4134 C 0 0 0 0 0 0 -0.9959 13.2936 0.4397 C 0 0 0 0 0 0 -0.3695 14.5235 0.7264 C 0 0 0 0 0 0 0.9003 14.8016 0.1583 C 0 0 0 0 0 0 -1.0380 15.3728 1.5802 O 0 0 0 0 0 0 -0.5394 16.6921 1.7524 C 0 0 0 0 0 0 -0.9604 11.1605 -0.6412 N 0 0 0 0 0 0 -0.5769 9.8481 -0.4654 C 0 0 0 0 0 0 -1.4263 8.7749 -0.7131 C 0 0 0 0 0 0 -0.8719 7.4729 -0.5066 C 0 0 0 0 0 0 -1.3123 6.2185 -0.6435 N 0 0 0 0 0 0 -0.2349 5.4692 -0.2652 C 0 0 0 0 0 0 0.8650 6.1240 0.0889 N 0 0 0 0 0 0 0.4585 7.4109 -0.0675 N 0 0 0 0 0 0 1.1856 8.5262 0.1631 C 0 0 0 0 0 0 0.7289 9.7195 -0.0339 N 0 0 0 0 0 0 2.4551 8.3965 0.5996 N 0 0 0 0 0 0 3.0468 9.1967 1.6701 C 0 0 1 0 0 0 2.2243 9.6784 2.2049 H 0 0 0 0 0 0 3.7752 8.3029 2.6911 C 0 0 0 0 0 0 5.0813 7.7206 2.1275 C 0 0 0 0 0 0 6.0080 8.8368 1.6238 C 0 0 0 0 0 0 5.2996 9.7092 0.5762 C 0 0 0 0 0 0 3.9815 10.3017 1.1198 C 0 0 1 0 0 0 4.2172 10.9957 1.9292 H 0 0 0 0 0 0 -0.2906 3.9895 -0.2575 C 0 0 0 0 0 0 0.8499 3.2146 0.0631 C 0 0 0 0 0 0 0.7972 1.8065 0.0704 C 0 0 0 0 0 0 -0.4042 1.1464 -0.2443 C 0 0 0 0 0 0 -1.5491 1.8975 -0.5650 C 0 0 0 0 0 0 -1.4893 3.3052 -0.5705 C 0 0 0 0 0 0 -2.8713 8.9488 -1.1362 C 0 0 0 0 0 0 -3.4418 10.0285 -1.0228 O 0 0 0 0 0 0 -3.5130 7.9190 -1.6794 N 0 0 0 0 0 0 4.1962 15.3595 -1.9310 H 0 0 0 0 0 0 2.5857 16.0460 -1.7616 H 0 0 0 0 0 0 3.5777 15.7147 -0.3233 H 0 0 0 0 0 0 1.2948 11.9733 -1.7075 H 0 0 0 0 0 0 -1.9522 13.0758 0.8954 H 0 0 0 0 0 0 1.4018 15.7252 0.3996 H 0 0 0 0 0 0 -1.2337 17.2603 2.3716 H 0 0 0 0 0 0 0.4261 16.6901 2.2595 H 0 0 0 0 0 0 -0.4471 17.2137 0.7986 H 0 0 0 0 0 0 -1.9730 11.2203 -0.7819 H 0 0 0 0 0 0 2.6340 7.3953 0.6830 H 0 0 0 0 0 0 4.0088 8.8905 3.5810 H 0 0 0 0 0 0 3.1222 7.4985 3.0351 H 0 0 0 0 0 0 4.8645 7.0224 1.3174 H 0 0 0 0 0 0 5.5893 7.1383 2.8984 H 0 0 0 0 0 0 6.9124 8.4001 1.1963 H 0 0 0 0 0 0 6.3361 9.4515 2.4638 H 0 0 0 0 0 0 5.1033 9.0996 -0.3079 H 0 0 0 0 0 0 5.9747 10.5051 0.2578 H 0 0 0 0 0 0 3.8211 11.8234 -0.3015 H 0 0 0 0 0 0 3.0650 10.3816 -0.6609 H 0 0 0 0 0 0 1.7813 3.7034 0.3075 H 0 0 0 0 0 0 1.6785 1.2320 0.3177 H 0 0 0 0 0 0 -0.4480 0.0662 -0.2392 H 0 0 0 0 0 0 -2.4745 1.3939 -0.8062 H 0 0 0 0 0 0 -2.3795 3.8650 -0.8173 H 0 0 0 0 0 0 -3.0928 6.9971 -1.7223 H 0 0 0 0 0 0 -4.4708 8.0571 -1.9693 H 0 0 0 0 0 0 3.2883 11.0488 0.0633 N 0 3 0 0 0 0 2.3924 11.3678 0.4107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 67 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 58 67 1 0 0 0 59 67 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03987620 > 22_S_21_28_24_23 > 28_R_67_22_27_29 > -38.1921 > 8.81393e-05 > 1 > 22_S_21_28_24_23 > 28_R_67_22_27_29 $$$$ ZINC03987625 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.6422 15.2971 1.4307 C 0 0 0 0 0 0 -3.0934 13.9850 1.3719 O 0 0 0 0 0 0 -1.8381 13.8493 0.8203 C 0 0 0 0 0 0 -1.1438 12.6633 1.1189 C 0 0 0 0 0 0 0.0928 12.3726 0.5126 C 0 0 0 0 0 0 0.6814 13.3216 -0.3446 C 0 0 0 0 0 0 0.0297 14.5391 -0.6280 C 0 0 0 0 0 0 -1.2418 14.7930 -0.0525 C 0 0 0 0 0 0 0.6768 15.4007 -1.4861 O 0 0 0 0 0 0 0.1503 16.7091 -1.6581 C 0 0 0 0 0 0 0.6935 11.1887 0.7373 N 0 0 0 0 0 0 0.3320 9.8691 0.5686 C 0 0 0 0 0 0 1.2029 8.8118 0.8116 C 0 0 0 0 0 0 0.6703 7.4993 0.6139 C 0 0 0 0 0 0 1.1338 6.2526 0.7501 N 0 0 0 0 0 0 0.0653 5.4847 0.3842 C 0 0 0 0 0 0 -1.0480 6.1201 0.0387 N 0 0 0 0 0 0 -0.6627 7.4132 0.1877 N 0 0 0 0 0 0 -1.4122 8.5140 -0.0393 C 0 0 0 0 0 0 -0.9754 9.7159 0.1498 N 0 0 0 0 0 0 -2.6834 8.3590 -0.4622 N 0 0 0 0 0 0 -3.3002 9.1417 -1.5312 C 0 0 1 0 0 0 -2.4925 9.6384 -2.0747 H 0 0 0 0 0 0 -4.0180 8.2284 -2.5424 C 0 0 0 0 0 0 -5.3066 7.6209 -1.9655 C 0 0 0 0 0 0 -6.2525 8.7193 -1.4582 C 0 0 0 0 0 0 -5.5539 9.6105 -0.4199 C 0 0 0 0 0 0 -4.2531 10.2287 -0.9768 C 0 0 1 0 0 0 -4.5101 10.9151 -1.7861 H 0 0 0 0 0 0 0.1436 4.0078 0.3795 C 0 0 0 0 0 0 1.3552 3.3388 0.6739 C 0 0 0 0 0 0 1.4289 1.9316 0.6687 C 0 0 0 0 0 0 0.2869 1.1673 0.3678 C 0 0 0 0 0 0 -0.9262 1.8164 0.0724 C 0 0 0 0 0 0 -0.9929 3.2214 0.0790 C 0 0 0 0 0 0 -2.0450 1.0958 -0.2221 O 0 0 0 0 0 0 2.6483 9.0133 1.2204 C 0 0 0 0 0 0 3.1997 10.1013 1.0933 O 0 0 0 0 0 0 3.3115 7.9989 1.7670 N 0 0 0 0 0 0 -4.5369 15.2884 2.0535 H 0 0 0 0 0 0 -2.9416 16.0070 1.8739 H 0 0 0 0 0 0 -3.9344 15.6522 0.4417 H 0 0 0 0 0 0 -1.5707 11.9588 1.8167 H 0 0 0 0 0 0 1.6389 13.1220 -0.8059 H 0 0 0 0 0 0 -1.7623 15.7068 -0.2911 H 0 0 0 0 0 0 0.8294 17.2901 -2.2823 H 0 0 0 0 0 0 -0.8178 16.6862 -2.1598 H 0 0 0 0 0 0 0.0527 17.2308 -0.7049 H 0 0 0 0 0 0 1.7062 11.2675 0.8667 H 0 0 0 0 0 0 -2.8449 7.3540 -0.5391 H 0 0 0 0 0 0 -4.2713 8.8069 -3.4329 H 0 0 0 0 0 0 -3.3511 7.4362 -2.8883 H 0 0 0 0 0 0 -5.0682 6.9305 -1.1547 H 0 0 0 0 0 0 -5.8085 7.0247 -2.7297 H 0 0 0 0 0 0 -7.1437 8.2650 -1.0214 H 0 0 0 0 0 0 -6.6006 9.3235 -2.2978 H 0 0 0 0 0 0 -5.3374 9.0083 0.4645 H 0 0 0 0 0 0 -6.2430 10.3931 -0.0985 H 0 0 0 0 0 0 -4.1128 11.7546 0.4418 H 0 0 0 0 0 0 -3.3208 10.3301 0.7935 H 0 0 0 0 0 0 2.2426 3.9100 0.9051 H 0 0 0 0 0 0 2.3633 1.4383 0.8953 H 0 0 0 0 0 0 0.3546 0.0889 0.3665 H 0 0 0 0 0 0 -1.9341 3.6983 -0.1505 H 0 0 0 0 0 0 -1.9139 0.1595 -0.2079 H 0 0 0 0 0 0 2.9072 7.0707 1.8213 H 0 0 0 0 0 0 4.2691 8.1559 2.0479 H 0 0 0 0 0 0 -3.5660 10.9923 0.0718 N 0 3 0 0 0 0 -2.6813 11.3312 -0.2849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 68 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 59 68 1 0 0 0 60 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03987625 > 22_S_21_28_24_23 > 28_R_68_22_27_29 > -49.9708 > 0.000131016 > 1 > 22_S_21_28_24_23 > 28_R_68_22_27_29 $$$$ ZINC03987853 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.6484 4.1576 -0.9094 C 0 0 0 0 0 0 3.2590 2.7319 -0.5493 C 0 0 0 0 0 0 4.1857 1.7848 -0.2961 C 0 0 0 0 0 0 3.8053 0.4362 0.0435 C 0 0 0 0 0 0 2.5013 0.1284 0.1043 C 0 0 0 0 0 0 1.4835 1.0805 -0.1513 N 0 0 0 0 0 0 1.8287 2.4281 -0.4916 C 0 0 0 0 0 0 0.9004 3.3012 -0.7371 N 0 0 0 0 0 0 -0.4415 2.9616 -0.6456 C 0 0 0 0 0 0 -0.8362 1.7132 -0.3033 C 0 0 0 0 0 0 0.1769 0.6743 -0.0756 C 0 0 0 0 0 0 -0.1463 -0.4961 0.1614 O 0 0 0 0 0 0 -2.2341 1.3408 -0.1471 C 0 0 0 0 0 0 -2.9141 1.1868 1.0119 C 0 0 0 0 0 0 -4.2844 0.8096 0.9823 C 0 0 0 0 0 0 -5.3924 0.4797 0.8900 N 0 0 0 0 0 0 -2.1999 1.4144 2.6723 S 0 0 0 0 0 0 -2.1355 0.0836 3.2959 O 0 0 0 0 0 0 -0.9723 2.2222 2.5598 O 0 0 0 0 0 0 -3.4134 2.3683 3.5913 C 0 0 0 0 0 0 -3.1498 3.7146 3.9180 C 0 0 0 0 0 0 -4.0995 4.4584 4.6469 C 0 0 0 0 0 0 -5.3048 3.8524 5.0550 C 0 0 0 0 0 0 -5.5587 2.5012 4.7442 C 0 0 0 0 0 0 -4.6094 1.7550 4.0175 C 0 0 0 0 0 0 -1.2670 4.0444 -0.9225 N 0 0 0 0 0 0 -2.3207 4.0506 -1.9318 C 0 0 0 0 0 0 -3.7177 4.1554 -1.2933 C 0 0 0 0 0 0 -3.8222 5.2782 -0.2351 C 0 0 0 0 0 0 -2.5953 5.2751 0.7016 C 0 0 0 0 0 0 -1.2769 5.2247 -0.0720 C 0 0 0 0 0 0 -5.0889 5.0713 0.5999 C 0 0 0 0 0 0 -5.2277 4.0625 1.2821 O 0 0 0 0 0 0 -6.0262 6.0081 0.5646 N 0 0 0 0 0 0 3.2348 4.8587 -0.1835 H 0 0 0 0 0 0 4.7306 4.2859 -0.9248 H 0 0 0 0 0 0 3.2621 4.4200 -1.8951 H 0 0 0 0 0 0 5.2355 2.0345 -0.3455 H 0 0 0 0 0 0 4.5569 -0.3133 0.2501 H 0 0 0 0 0 0 2.1689 -0.8684 0.3628 H 0 0 0 0 0 0 -2.7801 1.1549 -1.0581 H 0 0 0 0 0 0 -2.2183 4.1690 3.6138 H 0 0 0 0 0 0 -3.9028 5.4916 4.8934 H 0 0 0 0 0 0 -6.0346 4.4228 5.6117 H 0 0 0 0 0 0 -6.4809 2.0358 5.0616 H 0 0 0 0 0 0 -4.7957 0.7160 3.7855 H 0 0 0 0 0 0 -2.1515 4.8983 -2.5970 H 0 0 0 0 0 0 -2.2506 3.1564 -2.5525 H 0 0 0 0 0 0 -3.9821 3.1992 -0.8472 H 0 0 0 0 0 0 -4.4599 4.3177 -2.0756 H 0 0 0 0 0 0 -3.8609 6.2391 -0.7491 H 0 0 0 0 0 0 -2.6273 4.4007 1.3488 H 0 0 0 0 0 0 -2.6129 6.1475 1.3555 H 0 0 0 0 0 0 -0.4373 5.1948 0.6248 H 0 0 0 0 0 0 -1.1476 6.1184 -0.6833 H 0 0 0 0 0 0 -5.9173 6.8347 0.0013 H 0 0 0 0 0 0 -6.8573 5.8503 1.1133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03987853 > 7.00529 > 7.74867e-05 > 1 $$$$ ZINC03988711 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 4.8665 -5.3517 9.1727 C 0 0 0 0 0 0 5.6996 -4.5293 8.1926 C 0 0 0 0 0 0 6.8602 -4.8666 7.9851 O 0 0 0 0 0 0 5.1494 -3.4569 7.5745 N 0 0 0 0 0 0 3.7150 -3.1504 7.5389 C 0 0 0 0 0 0 3.1806 -3.3144 6.1012 C 0 0 0 0 0 0 5.4474 -2.7737 5.2272 C 0 0 0 0 0 0 5.9338 -2.6014 6.6751 C 0 0 0 0 0 0 3.4724 -2.6124 3.7249 C 0 0 0 0 0 0 2.3020 -1.6279 3.5630 C 0 0 2 0 0 0 1.4014 -2.0237 4.0370 H 0 0 0 0 0 0 1.9904 -1.2777 2.1027 C 0 0 0 0 0 0 0.8200 -0.4831 2.1540 O 0 0 0 0 0 0 0.4199 0.1719 1.0099 C 0 0 0 0 0 0 0.8732 -0.1704 -0.2834 C 0 0 0 0 0 0 0.4265 0.5233 -1.4240 C 0 0 0 0 0 0 -0.5036 1.5846 -1.2667 C 0 0 0 0 0 0 -0.9496 1.9341 0.0294 C 0 0 0 0 0 0 -0.4984 1.2296 1.1699 C 0 0 0 0 0 0 -0.8946 1.5195 2.4579 O 0 0 0 0 0 0 -1.8669 2.5384 2.6507 C 0 0 0 0 0 0 -0.9555 2.2784 -2.4219 C 0 0 0 0 0 0 -0.4326 1.8892 -3.6801 C 0 0 0 0 0 0 0.4854 0.8246 -3.7204 C 0 0 0 0 0 0 0.9046 0.1555 -2.6272 N 0 0 0 0 0 0 -0.8043 2.5273 -4.9384 C 0 0 0 0 0 0 -1.0958 3.0337 -5.9363 N 0 0 0 0 0 0 -1.8560 3.2845 -2.3135 N 0 0 0 0 0 0 -3.1996 3.2528 -2.3410 C 0 0 0 0 0 0 -3.9748 2.2806 -1.6636 C 0 0 0 0 0 0 -5.3901 2.3068 -1.7502 C 0 0 0 0 0 0 -6.0494 3.2978 -2.5151 C 0 0 0 0 0 0 -5.2552 4.2463 -3.1794 C 0 0 0 0 0 0 -3.8797 4.2237 -3.0909 C 0 0 0 0 0 0 -3.3529 5.2372 -3.8232 O 0 0 0 0 0 0 -4.4510 5.8923 -4.4072 C 0 0 0 0 0 0 -5.6392 5.2769 -3.9743 O 0 0 0 0 0 0 2.6921 -0.4388 4.2273 O 0 0 0 0 0 0 4.0724 -5.8904 8.6565 H 0 0 0 0 0 0 5.4967 -6.0893 9.6715 H 0 0 0 0 0 0 4.4318 -4.7168 9.9448 H 0 0 0 0 0 0 3.5720 -2.1233 7.8797 H 0 0 0 0 0 0 3.1223 -3.7629 8.2185 H 0 0 0 0 0 0 2.1369 -2.9985 6.0681 H 0 0 0 0 0 0 3.1970 -4.3713 5.8275 H 0 0 0 0 0 0 5.6854 -3.7807 4.8783 H 0 0 0 0 0 0 5.9880 -2.0794 4.5812 H 0 0 0 0 0 0 5.8210 -1.5637 6.9934 H 0 0 0 0 0 0 7.0070 -2.7991 6.7289 H 0 0 0 0 0 0 3.1869 -3.6295 3.4505 H 0 0 0 0 0 0 4.2649 -2.3166 3.0344 H 0 0 0 0 0 0 1.7960 -2.1847 1.5281 H 0 0 0 0 0 0 2.8213 -0.7435 1.6368 H 0 0 0 0 0 0 1.5652 -0.9776 -0.4508 H 0 0 0 0 0 0 -1.6412 2.7559 0.1275 H 0 0 0 0 0 0 -2.0988 2.6194 3.7126 H 0 0 0 0 0 0 -1.4975 3.5103 2.3205 H 0 0 0 0 0 0 -2.7968 2.3088 2.1282 H 0 0 0 0 0 0 0.9018 0.4933 -4.6616 H 0 0 0 0 0 0 -1.5844 4.0902 -2.8677 H 0 0 0 0 0 0 -3.4984 1.5080 -1.0795 H 0 0 0 0 0 0 -5.9726 1.5599 -1.2311 H 0 0 0 0 0 0 -7.1266 3.3256 -2.5934 H 0 0 0 0 0 0 -4.4536 6.9428 -4.1138 H 0 0 0 0 0 0 -4.3800 5.8234 -5.4940 H 0 0 0 0 0 0 2.0673 0.2380 3.9667 H 0 0 0 0 0 0 3.9839 -2.5394 5.1160 N 0 3 0 0 0 0 3.8230 -1.5525 5.3158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 6 67 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 7 67 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 9 51 1 0 0 0 9 67 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 26 27 3 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03988711 > 10_R_38_12_9_11 > 40.5517 > 8.18506e-05 > 1 > 10_R_38_12_9_11 $$$$ ZINC03989555 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -12.9174 -2.1419 4.7579 C 0 0 0 0 0 0 -12.7472 -1.5778 3.4137 N 0 0 0 0 0 0 -13.5989 -2.1718 2.3767 C 0 0 0 0 0 0 -11.1723 -1.0592 2.9609 S 0 0 0 0 0 0 -10.5127 -0.4078 4.0999 O 0 0 0 0 0 0 -11.2075 -0.4575 1.6214 O 0 0 0 0 0 0 -10.4205 -2.5815 2.7808 N 0 0 0 0 0 0 -9.2456 -2.8356 2.1963 C 0 0 0 0 0 0 -8.2027 -1.8895 2.1849 C 0 0 0 0 0 0 -6.9962 -2.1672 1.5133 C 0 0 0 0 0 0 -6.8331 -3.4158 0.8685 C 0 0 0 0 0 0 -7.8696 -4.3722 0.9004 C 0 0 0 0 0 0 -9.0793 -4.0796 1.5615 C 0 0 0 0 0 0 -10.1088 -4.9793 1.5855 O 0 0 0 0 0 0 -5.9236 -1.0943 1.4768 C 0 0 2 0 0 0 -5.8867 -0.6279 2.4641 H 0 0 0 0 0 0 -6.2316 -0.0337 0.4073 C 0 0 0 0 0 0 -5.1471 1.8373 -0.8432 C 0 0 0 0 0 0 -3.8440 2.6395 -0.9522 C 0 0 0 0 0 0 -2.7954 1.6837 -0.9801 O 0 0 0 0 0 0 -1.4959 2.1371 -1.0530 C 0 0 0 0 0 0 -1.1267 3.5064 -1.1433 C 0 0 0 0 0 0 0.2311 3.8881 -1.2100 C 0 0 0 0 0 0 1.2604 2.9211 -1.1890 C 0 0 0 0 0 0 2.7155 2.9111 -1.2363 C 0 0 0 0 0 0 3.7541 3.8672 -1.3242 C 0 0 0 0 0 0 5.1070 3.4633 -1.3463 C 0 0 0 0 0 0 5.4500 2.0960 -1.2812 C 0 0 0 0 0 0 4.4386 1.1203 -1.1932 C 0 0 0 0 0 0 3.0986 1.5398 -1.1723 C 0 0 0 0 0 0 1.9749 0.7425 -1.0906 O 0 0 0 0 0 0 0.8624 1.5582 -1.1004 C 0 0 0 0 0 0 -0.4814 1.1587 -1.0343 C 0 0 0 0 0 0 -4.6305 -1.5923 1.1935 O 0 0 0 0 0 0 -13.9733 -2.2140 5.0198 H 0 0 0 0 0 0 -12.4682 -3.1336 4.8165 H 0 0 0 0 0 0 -12.4319 -1.5036 5.4975 H 0 0 0 0 0 0 -13.2536 -3.1744 2.1235 H 0 0 0 0 0 0 -14.6352 -2.2283 2.7107 H 0 0 0 0 0 0 -13.5721 -1.5616 1.4728 H 0 0 0 0 0 0 -11.0502 -3.3617 2.6684 H 0 0 0 0 0 0 -8.3395 -0.9397 2.6821 H 0 0 0 0 0 0 -5.9220 -3.6515 0.3363 H 0 0 0 0 0 0 -7.7316 -5.3213 0.4026 H 0 0 0 0 0 0 -9.9093 -5.8020 1.1633 H 0 0 0 0 0 0 -7.1508 0.5055 0.6444 H 0 0 0 0 0 0 -6.3864 -0.5243 -0.5559 H 0 0 0 0 0 0 -5.9986 2.5118 -0.7382 H 0 0 0 0 0 0 -5.2965 1.2740 -1.7663 H 0 0 0 0 0 0 -3.7337 3.3074 -0.0958 H 0 0 0 0 0 0 -3.8476 3.2433 -1.8617 H 0 0 0 0 0 0 -1.8598 4.2980 -1.1683 H 0 0 0 0 0 0 0.4947 4.9337 -1.2802 H 0 0 0 0 0 0 3.5098 4.9179 -1.3757 H 0 0 0 0 0 0 5.8878 4.2078 -1.4144 H 0 0 0 0 0 0 6.4885 1.7973 -1.2994 H 0 0 0 0 0 0 4.6856 0.0701 -1.1433 H 0 0 0 0 0 0 -0.7218 0.1079 -0.9717 H 0 0 0 0 0 0 -4.4546 -2.3129 1.7900 H 0 0 0 0 0 0 -5.0930 0.8986 0.3016 N 0 3 0 0 0 0 -4.2849 0.2887 0.1980 H 0 0 0 0 0 0 -4.9802 1.3918 1.1743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 60 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 60 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 33 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 32 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC03989555 > 15_R_34_17_10_16 > -48.5399 > 6.95669e-05 > 1 > 15_R_34_17_10_16 $$$$ ZINC03990238 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -4.7224 -6.5020 -3.8578 C 0 0 0 0 0 0 -4.2066 -5.3813 -4.5604 O 0 0 0 0 0 0 -3.4354 -4.4747 -3.8675 C 0 0 0 0 0 0 -2.9362 -3.3770 -4.5937 C 0 0 0 0 0 0 -2.1375 -2.4003 -3.9687 C 0 0 0 0 0 0 -1.8137 -2.5051 -2.5982 C 0 0 0 0 0 0 -2.3248 -3.6002 -1.8630 C 0 0 0 0 0 0 -3.1238 -4.5777 -2.4898 C 0 0 0 0 0 0 -0.9715 -1.4421 -1.9716 C 0 0 0 0 0 0 -1.0636 -0.2816 -2.3681 O 0 0 0 0 0 0 -0.0445 -1.7812 -0.8569 C 0 0 0 0 0 0 0.5934 -2.9377 -0.6232 C 0 0 0 0 0 0 1.3384 -2.8288 0.6042 C 0 0 0 0 0 0 2.0353 -3.6987 1.1229 O 0 0 0 0 0 0 1.1068 -1.6004 1.1087 N 0 0 0 0 0 0 0.2832 -0.7710 0.2218 C 0 0 1 0 0 0 -0.6370 -0.4887 0.7356 H 0 0 0 0 0 0 1.0249 0.4724 -0.2691 C 0 0 0 0 0 0 0.3802 1.7260 -0.2466 C 0 0 0 0 0 0 1.0549 2.8804 -0.6867 C 0 0 0 0 0 0 2.3810 2.8085 -1.1553 C 0 0 0 0 0 0 3.0250 1.5472 -1.1863 C 0 0 0 0 0 0 2.3511 0.3909 -0.7491 C 0 0 0 0 0 0 2.9643 3.9881 -1.5614 O 0 0 0 0 0 0 4.3357 3.9565 -1.9566 C 0 0 0 0 0 0 4.7965 5.3726 -2.3060 C 0 0 0 0 0 0 5.9848 5.6340 -2.4424 O 0 0 0 0 0 0 3.8621 6.3038 -2.4571 N 0 0 0 0 0 0 1.7270 -1.0469 2.3165 C 0 0 0 0 0 0 1.2565 -1.7468 3.6071 C 0 0 0 0 0 0 1.9668 -1.1949 4.8575 C 0 0 0 0 0 0 0.3028 -1.9154 6.5657 C 0 0 0 0 0 0 0.1010 -2.7623 7.8368 C 0 0 0 0 0 0 1.0370 -2.3467 8.8207 O 0 0 0 0 0 0 2.3853 -2.5453 8.4211 C 0 0 0 0 0 0 2.6612 -1.6873 7.1724 C 0 0 0 0 0 0 0.6167 -4.0566 -1.3619 O 0 0 0 0 0 0 -3.9213 -7.1220 -3.4532 H 0 0 0 0 0 0 -5.3868 -6.1942 -3.0494 H 0 0 0 0 0 0 -5.3024 -7.1198 -4.5433 H 0 0 0 0 0 0 -3.1716 -3.2840 -5.6443 H 0 0 0 0 0 0 -1.7718 -1.5656 -4.5513 H 0 0 0 0 0 0 -2.1133 -3.7024 -0.8099 H 0 0 0 0 0 0 -3.4888 -5.3983 -1.8919 H 0 0 0 0 0 0 -0.6419 1.8120 0.0926 H 0 0 0 0 0 0 0.5469 3.8337 -0.6715 H 0 0 0 0 0 0 4.0354 1.4375 -1.5502 H 0 0 0 0 0 0 2.8638 -0.5586 -0.7949 H 0 0 0 0 0 0 4.9633 3.5749 -1.1497 H 0 0 0 0 0 0 4.4720 3.3225 -2.8339 H 0 0 0 0 0 0 2.8990 6.0347 -2.3231 H 0 0 0 0 0 0 4.1377 7.2421 -2.6956 H 0 0 0 0 0 0 2.8098 -1.1358 2.2089 H 0 0 0 0 0 0 1.5157 0.0219 2.3796 H 0 0 0 0 0 0 0.1760 -1.6292 3.6951 H 0 0 0 0 0 0 1.4495 -2.8177 3.5298 H 0 0 0 0 0 0 3.0417 -1.1946 4.6645 H 0 0 0 0 0 0 1.6876 -0.1529 5.0271 H 0 0 0 0 0 0 0.0527 -0.8742 6.7798 H 0 0 0 0 0 0 -0.3958 -2.2563 5.8011 H 0 0 0 0 0 0 0.2172 -3.8272 7.6274 H 0 0 0 0 0 0 -0.9083 -2.6238 8.2268 H 0 0 0 0 0 0 2.5741 -3.6029 8.2278 H 0 0 0 0 0 0 3.0450 -2.2484 9.2374 H 0 0 0 0 0 0 3.6872 -1.8534 6.8383 H 0 0 0 0 0 0 2.5832 -0.6299 7.4342 H 0 0 0 0 0 0 1.2215 -4.6534 -0.9381 H 0 0 0 0 0 0 1.7061 -2.0053 6.0777 N 0 3 0 0 0 0 1.8759 -2.9699 5.8223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 37 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990238 > 16_S_15_11_18_17 > 60.0891 > 8.66247e-05 > 1 > 16_S_15_11_18_17 $$$$ ZINC03990238 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -3.7645 -1.0794 -6.2797 C 0 0 0 0 0 0 -2.4849 -1.6930 -6.3254 O 0 0 0 0 0 0 -1.8838 -2.0392 -5.1358 C 0 0 0 0 0 0 -0.6287 -2.6707 -5.2166 C 0 0 0 0 0 0 0.0605 -3.0595 -4.0522 C 0 0 0 0 0 0 -0.4984 -2.8335 -2.7749 C 0 0 0 0 0 0 -1.7531 -2.1839 -2.6902 C 0 0 0 0 0 0 -2.4408 -1.7947 -3.8572 C 0 0 0 0 0 0 0.2789 -3.2392 -1.5679 C 0 0 0 0 0 0 1.4953 -3.4453 -1.6081 O 0 0 0 0 0 0 -0.4752 -3.3439 -0.2230 C 0 0 1 0 0 0 0.0390 -4.5710 0.5050 C 0 0 0 0 0 0 1.0969 -4.1189 1.5090 C 0 0 0 0 0 0 1.8839 -4.8431 2.1212 O 0 0 0 0 0 0 0.9689 -2.7857 1.6349 N 0 0 0 0 0 0 -0.1232 -2.2382 0.8113 C 0 0 1 0 0 0 -0.9760 -2.1485 1.4874 H 0 0 0 0 0 0 0.0886 -0.8418 0.2188 C 0 0 0 0 0 0 -1.0013 0.0494 0.1350 C 0 0 0 0 0 0 -0.8312 1.3308 -0.4222 C 0 0 0 0 0 0 0.4233 1.7485 -0.9070 C 0 0 0 0 0 0 1.5157 0.8504 -0.8310 C 0 0 0 0 0 0 1.3480 -0.4310 -0.2732 C 0 0 0 0 0 0 0.4981 3.0186 -1.4335 O 0 0 0 0 0 0 1.7805 3.5021 -1.8345 C 0 0 0 0 0 0 1.6548 4.9525 -2.3038 C 0 0 0 0 0 0 2.6466 5.6530 -2.4591 O 0 0 0 0 0 0 0.4346 5.4217 -2.5362 N 0 0 0 0 0 0 1.7733 -1.9587 2.5484 C 0 0 0 0 0 0 1.6013 -2.3396 4.0356 C 0 0 0 0 0 0 2.5384 -1.5391 4.9590 C 0 0 0 0 0 0 1.3529 -1.9809 7.1061 C 0 0 0 0 0 0 1.5037 -2.5851 8.5153 C 0 0 0 0 0 0 2.5981 -1.9591 9.1694 O 0 0 0 0 0 0 3.8365 -2.1789 8.5094 C 0 0 0 0 0 0 3.7622 -1.5578 7.1020 C 0 0 0 0 0 0 -0.4036 -5.7125 0.3705 O 0 0 0 0 0 0 -4.5009 -1.7273 -5.8023 H 0 0 0 0 0 0 -3.7293 -0.1230 -5.7564 H 0 0 0 0 0 0 -4.1066 -0.8858 -7.2963 H 0 0 0 0 0 0 -0.1899 -2.8567 -6.1865 H 0 0 0 0 0 0 1.0255 -3.5381 -4.1497 H 0 0 0 0 0 0 -2.2068 -1.9533 -1.7394 H 0 0 0 0 0 0 -3.3947 -1.3021 -3.7468 H 0 0 0 0 0 0 -1.9797 -0.2388 0.4916 H 0 0 0 0 0 0 -1.6736 2.0049 -0.4822 H 0 0 0 0 0 0 2.4933 1.1155 -1.2052 H 0 0 0 0 0 0 2.1952 -1.1023 -0.2476 H 0 0 0 0 0 0 2.4864 3.4664 -1.0032 H 0 0 0 0 0 0 2.1796 2.9057 -2.6562 H 0 0 0 0 0 0 -0.3493 4.8064 -2.3817 H 0 0 0 0 0 0 0.3277 6.3711 -2.8539 H 0 0 0 0 0 0 2.8187 -2.0638 2.2515 H 0 0 0 0 0 0 1.5284 -0.9034 2.4272 H 0 0 0 0 0 0 0.5600 -2.1877 4.3218 H 0 0 0 0 0 0 1.8083 -3.4009 4.1730 H 0 0 0 0 0 0 3.5399 -1.5537 4.5239 H 0 0 0 0 0 0 2.2368 -0.4902 4.9962 H 0 0 0 0 0 0 1.0763 -0.9278 7.1892 H 0 0 0 0 0 0 0.5321 -2.4834 6.5935 H 0 0 0 0 0 0 1.6545 -3.6652 8.4707 H 0 0 0 0 0 0 0.5977 -2.4148 9.0983 H 0 0 0 0 0 0 4.0599 -3.2463 8.4627 H 0 0 0 0 0 0 4.6349 -1.7117 9.0874 H 0 0 0 0 0 0 4.6987 -1.7459 6.5734 H 0 0 0 0 0 0 3.6616 -0.4738 7.1879 H 0 0 0 0 0 0 -1.5478 -3.4363 -0.3799 H 0 0 0 0 0 0 2.6168 -2.1093 6.3309 N 0 3 0 0 0 0 2.8002 -3.0986 6.2168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 67 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990238 > 11_S_12_9_16_67 > 16_R_15_18_11_17 > 51.5632 > 6.39494e-05 > 1 > 11_S_12_9_16_67 > 16_R_15_18_11_17 $$$$ ZINC03990238 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -5.1023 -1.0577 -3.4800 C 0 0 0 0 0 0 -3.8178 -0.7552 -4.0043 O 0 0 0 0 0 0 -2.7353 -1.4553 -3.5207 C 0 0 0 0 0 0 -1.4968 -1.2290 -4.1522 C 0 0 0 0 0 0 -0.3351 -1.8977 -3.7222 C 0 0 0 0 0 0 -0.3919 -2.7920 -2.6356 C 0 0 0 0 0 0 -1.6304 -3.0367 -2.0077 C 0 0 0 0 0 0 -2.7948 -2.3734 -2.4431 C 0 0 0 0 0 0 0.8268 -3.4652 -2.1761 C 0 0 0 0 0 0 1.2542 -4.4227 -3.0162 O 0 0 0 0 0 0 1.4256 -3.1918 -0.9934 C 0 0 0 0 0 0 2.5929 -3.8932 -0.4675 C 0 0 0 0 0 0 2.8752 -3.3266 0.9216 C 0 0 0 0 0 0 3.7829 -3.6676 1.6826 O 0 0 0 0 0 0 1.9287 -2.4040 1.1721 N 0 0 0 0 0 0 1.0179 -2.1593 0.0470 C 0 0 1 0 0 0 0.0002 -2.3784 0.3733 H 0 0 0 0 0 0 1.0997 -0.7249 -0.4724 C 0 0 0 0 0 0 -0.0852 -0.0039 -0.7265 C 0 0 0 0 0 0 -0.0254 1.3136 -1.2169 C 0 0 0 0 0 0 1.2127 1.9402 -1.4559 C 0 0 0 0 0 0 2.4031 1.2157 -1.2013 C 0 0 0 0 0 0 2.3455 -0.1051 -0.7164 C 0 0 0 0 0 0 1.1764 3.2314 -1.9329 O 0 0 0 0 0 0 2.4159 3.9193 -2.1018 C 0 0 0 0 0 0 2.1445 5.3471 -2.5788 C 0 0 0 0 0 0 3.0332 6.1891 -2.5859 O 0 0 0 0 0 0 0.9142 5.6374 -2.9850 N 0 0 0 0 0 0 1.8713 -1.5755 2.3827 C 0 0 0 0 0 0 1.6115 -2.3953 3.6644 C 0 0 0 0 0 0 1.6692 -1.5297 4.9369 C 0 0 0 0 0 0 0.4644 -3.0871 6.4644 C 0 0 0 0 0 0 0.5816 -3.8986 7.7689 C 0 0 0 0 0 0 0.9299 -3.0188 8.8280 O 0 0 0 0 0 0 2.1904 -2.3932 8.6359 C 0 0 0 0 0 0 2.1233 -1.5298 7.3624 C 0 0 0 0 0 0 3.2287 -4.7955 -1.0171 O 0 0 0 0 0 0 -5.3548 -2.1092 -3.6237 H 0 0 0 0 0 0 -5.1680 -0.8106 -2.4198 H 0 0 0 0 0 0 -5.8526 -0.4648 -4.0031 H 0 0 0 0 0 0 -1.4401 -0.5374 -4.9803 H 0 0 0 0 0 0 0.6049 -1.7131 -4.2218 H 0 0 0 0 0 0 -1.6934 -3.7423 -1.1932 H 0 0 0 0 0 0 -3.7237 -2.5877 -1.9377 H 0 0 0 0 0 0 -1.0524 -0.4594 -0.5696 H 0 0 0 0 0 0 -0.9417 1.8492 -1.4197 H 0 0 0 0 0 0 3.3762 1.6481 -1.3794 H 0 0 0 0 0 0 3.2711 -0.6346 -0.5442 H 0 0 0 0 0 0 2.9656 3.9652 -1.1603 H 0 0 0 0 0 0 3.0387 3.4193 -2.8450 H 0 0 0 0 0 0 0.2179 4.9082 -2.9491 H 0 0 0 0 0 0 0.7119 6.5681 -3.3112 H 0 0 0 0 0 0 2.8183 -1.0378 2.4630 H 0 0 0 0 0 0 1.0989 -0.8126 2.2718 H 0 0 0 0 0 0 0.6420 -2.8874 3.5784 H 0 0 0 0 0 0 2.3553 -3.1883 3.7484 H 0 0 0 0 0 0 2.5701 -0.9144 4.8896 H 0 0 0 0 0 0 0.8267 -0.8356 4.9671 H 0 0 0 0 0 0 -0.3700 -2.3874 6.5451 H 0 0 0 0 0 0 0.2271 -3.7680 5.6464 H 0 0 0 0 0 0 1.3225 -4.6948 7.6766 H 0 0 0 0 0 0 -0.3705 -4.3765 8.0034 H 0 0 0 0 0 0 2.9818 -3.1419 8.5688 H 0 0 0 0 0 0 2.4140 -1.7709 9.5035 H 0 0 0 0 0 0 3.0960 -1.0661 7.1876 H 0 0 0 0 0 0 1.4096 -0.7168 7.5118 H 0 0 0 0 0 0 2.0403 -4.8157 -2.6528 H 0 0 0 0 0 0 1.7211 -2.3411 6.1829 N 0 3 0 0 0 0 2.4535 -3.0266 6.0457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 67 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990238 > 16_S_15_11_18_17 > 64.1185 > 9.05403e-05 > 1 > 16_S_15_11_18_17 $$$$ ZINC03990241 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 2.0996 -1.7354 5.4678 C 0 0 0 0 0 0 2.2349 -1.9940 4.0782 O 0 0 0 0 0 0 1.9001 -0.9934 3.1931 C 0 0 0 0 0 0 2.0523 -1.2778 1.8228 C 0 0 0 0 0 0 1.7337 -0.3156 0.8454 C 0 0 0 0 0 0 1.2470 0.9565 1.2195 C 0 0 0 0 0 0 1.1039 1.2485 2.5964 C 0 0 0 0 0 0 1.4231 0.2846 3.5738 C 0 0 0 0 0 0 0.9263 1.9513 0.1517 C 0 0 0 0 0 0 1.5449 1.9326 -0.9116 O 0 0 0 0 0 0 -0.1312 2.9718 0.3788 C 0 0 0 0 0 0 -1.2659 2.8539 1.0836 C 0 0 0 0 0 0 -1.9609 4.1151 1.0735 C 0 0 0 0 0 0 -3.0395 4.3687 1.6049 O 0 0 0 0 0 0 -1.1989 4.9856 0.3832 N 0 0 0 0 0 0 -0.0156 4.3594 -0.2137 C 0 0 2 0 0 0 0.8922 4.8344 0.1620 H 0 0 0 0 0 0 -0.0672 4.4034 -1.7396 C 0 0 0 0 0 0 -1.1432 3.8176 -2.4432 C 0 0 0 0 0 0 -1.1919 3.8761 -3.8480 C 0 0 0 0 0 0 -0.1661 4.5257 -4.5714 C 0 0 0 0 0 0 0.9201 5.0831 -3.8691 C 0 0 0 0 0 0 0.9684 5.0303 -2.4627 C 0 0 0 0 0 0 -0.1625 4.6098 -5.9449 O 0 0 0 0 0 0 -1.3837 4.9991 -6.5734 C 0 0 0 0 0 0 -1.5407 6.5180 -6.4610 C 0 0 0 0 0 0 -2.5494 7.0273 -5.9788 O 0 0 0 0 0 0 -0.5221 7.2573 -6.8852 N 0 0 0 0 0 0 -1.4797 6.4152 0.2344 C 0 0 0 0 0 0 -2.4611 6.7028 -0.9194 C 0 0 0 0 0 0 -2.9786 8.1505 -0.9020 C 0 0 0 0 0 0 -3.1394 8.8035 -3.2880 C 0 0 0 0 0 0 -4.1122 9.0827 -4.4501 C 0 0 0 0 0 0 -5.0197 10.1014 -4.0500 O 0 0 0 0 0 0 -5.8228 9.7181 -2.9438 C 0 0 0 0 0 0 -4.9064 9.4610 -1.7331 C 0 0 0 0 0 0 -1.7625 1.7798 1.7142 O 0 0 0 0 0 0 1.0647 -1.5159 5.7336 H 0 0 0 0 0 0 2.4032 -2.6191 6.0289 H 0 0 0 0 0 0 2.7382 -0.9094 5.7835 H 0 0 0 0 0 0 2.4205 -2.2474 1.5199 H 0 0 0 0 0 0 1.8651 -0.5618 -0.1993 H 0 0 0 0 0 0 0.7527 2.2158 2.9218 H 0 0 0 0 0 0 1.2955 0.5502 4.6118 H 0 0 0 0 0 0 -1.9315 3.3033 -1.9131 H 0 0 0 0 0 0 -2.0090 3.3885 -4.3575 H 0 0 0 0 0 0 1.7252 5.5529 -4.4150 H 0 0 0 0 0 0 1.8151 5.4602 -1.9469 H 0 0 0 0 0 0 -1.3233 4.7351 -7.6295 H 0 0 0 0 0 0 -2.2656 4.4908 -6.1863 H 0 0 0 0 0 0 0.3008 6.7825 -7.2299 H 0 0 0 0 0 0 -0.5756 8.2615 -6.8666 H 0 0 0 0 0 0 -1.8862 6.7863 1.1777 H 0 0 0 0 0 0 -0.5433 6.9522 0.0758 H 0 0 0 0 0 0 -1.9654 6.4899 -1.8669 H 0 0 0 0 0 0 -3.3093 6.0190 -0.8533 H 0 0 0 0 0 0 -3.5203 8.2980 0.0347 H 0 0 0 0 0 0 -2.1491 8.8604 -0.8843 H 0 0 0 0 0 0 -2.5305 9.6915 -3.1088 H 0 0 0 0 0 0 -2.4511 8.0055 -3.5684 H 0 0 0 0 0 0 -4.6560 8.1823 -4.7416 H 0 0 0 0 0 0 -3.5649 9.4256 -5.3289 H 0 0 0 0 0 0 -6.4150 8.8349 -3.1904 H 0 0 0 0 0 0 -6.5267 10.5211 -2.7214 H 0 0 0 0 0 0 -5.5108 9.1372 -0.8837 H 0 0 0 0 0 0 -4.4200 10.3932 -1.4386 H 0 0 0 0 0 0 -2.5856 2.0473 2.1051 H 0 0 0 0 0 0 -3.8777 8.4363 -2.0510 N 0 3 0 0 0 0 -4.3777 7.5794 -2.2497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 37 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990241 > 16_R_15_11_18_17 > 49.7139 > 5.99689e-05 > 1 > 16_R_15_11_18_17 $$$$ ZINC03990241 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 4.3197 -1.0307 0.7221 C 0 0 0 0 0 0 3.0771 -1.3604 0.1189 O 0 0 0 0 0 0 2.0078 -0.5176 0.3251 C 0 0 0 0 0 0 0.7791 -0.8961 -0.2475 C 0 0 0 0 0 0 -0.3681 -0.0953 -0.0906 C 0 0 0 0 0 0 -0.3128 1.1025 0.6554 C 0 0 0 0 0 0 0.9249 1.4939 1.2194 C 0 0 0 0 0 0 2.0721 0.6910 1.0601 C 0 0 0 0 0 0 -1.5437 1.9360 0.7735 C 0 0 0 0 0 0 -2.4876 1.8291 -0.0162 O 0 0 0 0 0 0 -1.5796 3.0088 1.8829 C 0 0 2 0 0 0 -2.9940 3.0674 2.4345 C 0 0 0 0 0 0 -3.7067 4.2622 1.8014 C 0 0 0 0 0 0 -4.9115 4.5127 1.8462 O 0 0 0 0 0 0 -2.7600 5.0086 1.2103 N 0 0 0 0 0 0 -1.4025 4.4772 1.4001 C 0 0 2 0 0 0 -0.9889 5.0348 2.2432 H 0 0 0 0 0 0 -0.4453 4.7105 0.2253 C 0 0 0 0 0 0 -0.8303 4.4175 -1.1008 C 0 0 0 0 0 0 0.0207 4.7086 -2.1800 C 0 0 0 0 0 0 1.2866 5.3006 -1.9559 C 0 0 0 0 0 0 1.6873 5.5508 -0.6284 C 0 0 0 0 0 0 0.8324 5.2630 0.4540 C 0 0 0 0 0 0 2.1670 5.6549 -2.9580 O 0 0 0 0 0 0 1.6968 5.7218 -4.3054 C 0 0 0 0 0 0 0.8486 6.9862 -4.4944 C 0 0 0 0 0 0 -0.3404 6.9261 -4.7999 O 0 0 0 0 0 0 1.4510 8.1502 -4.2805 N 0 0 0 0 0 0 -3.0017 6.3492 0.6613 C 0 0 0 0 0 0 -3.7083 6.3071 -0.7088 C 0 0 0 0 0 0 -3.9375 7.7059 -1.3055 C 0 0 0 0 0 0 -3.2025 7.4459 -3.6581 C 0 0 0 0 0 0 -3.6630 7.3919 -5.1261 C 0 0 0 0 0 0 -4.4027 8.5705 -5.4201 O 0 0 0 0 0 0 -5.5735 8.7040 -4.6277 C 0 0 0 0 0 0 -5.1614 8.8150 -3.1479 C 0 0 0 0 0 0 -3.4481 2.3129 3.2955 O 0 0 0 0 0 0 4.2347 -0.9786 1.8084 H 0 0 0 0 0 0 5.0502 -1.8044 0.4860 H 0 0 0 0 0 0 4.7080 -0.0846 0.3429 H 0 0 0 0 0 0 0.7191 -1.8140 -0.8148 H 0 0 0 0 0 0 -1.2962 -0.4134 -0.5458 H 0 0 0 0 0 0 1.0284 2.4179 1.7670 H 0 0 0 0 0 0 2.9955 1.0271 1.5065 H 0 0 0 0 0 0 -1.7861 3.9592 -1.3072 H 0 0 0 0 0 0 -0.3287 4.4667 -3.1714 H 0 0 0 0 0 0 2.6590 5.9852 -0.4410 H 0 0 0 0 0 0 1.1655 5.4892 1.4571 H 0 0 0 0 0 0 2.5667 5.7949 -4.9587 H 0 0 0 0 0 0 1.1708 4.8223 -4.6241 H 0 0 0 0 0 0 2.4173 8.1493 -3.9871 H 0 0 0 0 0 0 0.9475 9.0100 -4.4186 H 0 0 0 0 0 0 -3.6055 6.9166 1.3730 H 0 0 0 0 0 0 -2.0551 6.8855 0.5797 H 0 0 0 0 0 0 -3.1161 5.7094 -1.3944 H 0 0 0 0 0 0 -4.6659 5.7918 -0.6132 H 0 0 0 0 0 0 -4.7062 8.2039 -0.7110 H 0 0 0 0 0 0 -3.0390 8.3195 -1.2122 H 0 0 0 0 0 0 -2.4881 8.2631 -3.5403 H 0 0 0 0 0 0 -2.6611 6.5292 -3.4219 H 0 0 0 0 0 0 -4.2695 6.5052 -5.3178 H 0 0 0 0 0 0 -2.8032 7.3376 -5.7947 H 0 0 0 0 0 0 -6.2433 7.8581 -4.7924 H 0 0 0 0 0 0 -6.1111 9.6008 -4.9385 H 0 0 0 0 0 0 -6.0553 8.8948 -2.5266 H 0 0 0 0 0 0 -4.5873 9.7315 -2.9962 H 0 0 0 0 0 0 -0.8884 2.7556 2.6848 H 0 0 0 0 0 0 -4.3520 7.6405 -2.7322 N 0 3 0 0 0 0 -4.9539 6.8322 -2.8227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 67 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990241 > 11_R_12_9_16_67 > 16_S_15_18_11_17 > 43.3746 > 9.69812e-05 > 1 > 11_R_12_9_16_67 > 16_S_15_18_11_17 $$$$ ZINC03990241 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 4.8572 1.4562 1.9405 C 0 0 0 0 0 0 4.1208 1.0142 0.8096 O 0 0 0 0 0 0 2.7468 0.9903 0.8970 C 0 0 0 0 0 0 2.0497 0.4032 -0.1769 C 0 0 0 0 0 0 0.6434 0.3379 -0.1744 C 0 0 0 0 0 0 -0.0905 0.8792 0.8988 C 0 0 0 0 0 0 0.5998 1.4565 1.9844 C 0 0 0 0 0 0 2.0074 1.5147 1.9859 C 0 0 0 0 0 0 -1.5566 0.8380 0.8800 C 0 0 0 0 0 0 -2.0615 -0.3941 1.0591 O 0 0 0 0 0 0 -2.3226 1.9456 0.7517 C 0 0 0 0 0 0 -3.7826 1.9667 0.7818 C 0 0 0 0 0 0 -4.2153 3.4280 0.6732 C 0 0 0 0 0 0 -5.3703 3.8556 0.6456 O 0 0 0 0 0 0 -3.0931 4.1655 0.6180 N 0 0 0 0 0 0 -1.8564 3.3801 0.5610 C 0 0 2 0 0 0 -1.2219 3.6575 1.4041 H 0 0 0 0 0 0 -1.1112 3.5835 -0.7558 C 0 0 0 0 0 0 -1.7572 3.3667 -1.9934 C 0 0 0 0 0 0 -1.0669 3.5677 -3.2026 C 0 0 0 0 0 0 0.2832 3.9871 -3.1938 C 0 0 0 0 0 0 0.9354 4.1651 -1.9582 C 0 0 0 0 0 0 0.2438 3.9741 -0.7468 C 0 0 0 0 0 0 1.0090 4.2044 -4.3432 O 0 0 0 0 0 0 0.3583 4.8951 -5.4105 C 0 0 0 0 0 0 0.3034 6.3905 -5.0832 C 0 0 0 0 0 0 -0.7584 7.0089 -5.0689 O 0 0 0 0 0 0 1.4563 6.9803 -4.7882 N 0 0 0 0 0 0 -3.0703 5.6313 0.6191 C 0 0 0 0 0 0 -3.3053 6.2203 -0.7864 C 0 0 0 0 0 0 -3.5904 7.7309 -0.7565 C 0 0 0 0 0 0 -2.4526 8.6187 -2.7722 C 0 0 0 0 0 0 -2.6702 9.1771 -4.1917 C 0 0 0 0 0 0 -3.5228 10.3120 -4.1078 O 0 0 0 0 0 0 -4.8114 9.9977 -3.6005 C 0 0 0 0 0 0 -4.6619 9.4647 -2.1631 C 0 0 0 0 0 0 -4.5380 0.9962 0.8701 O 0 0 0 0 0 0 4.6291 0.8586 2.8243 H 0 0 0 0 0 0 5.9232 1.3512 1.7388 H 0 0 0 0 0 0 4.6647 2.5081 2.1548 H 0 0 0 0 0 0 2.6028 -0.0073 -1.0092 H 0 0 0 0 0 0 0.1270 -0.1201 -1.0055 H 0 0 0 0 0 0 0.0508 1.8505 2.8266 H 0 0 0 0 0 0 2.4981 1.9635 2.8357 H 0 0 0 0 0 0 -2.7842 3.0340 -2.0296 H 0 0 0 0 0 0 -1.5837 3.3664 -4.1282 H 0 0 0 0 0 0 1.9773 4.4508 -1.9394 H 0 0 0 0 0 0 0.7704 4.1108 0.1872 H 0 0 0 0 0 0 0.9551 4.7626 -6.3134 H 0 0 0 0 0 0 -0.6322 4.5117 -5.6503 H 0 0 0 0 0 0 2.2926 6.4132 -4.7709 H 0 0 0 0 0 0 1.4915 7.9665 -4.5943 H 0 0 0 0 0 0 -3.8373 5.9880 1.3102 H 0 0 0 0 0 0 -2.1173 5.9809 1.0195 H 0 0 0 0 0 0 -2.4316 6.0143 -1.4048 H 0 0 0 0 0 0 -4.1467 5.7102 -1.2589 H 0 0 0 0 0 0 -4.5086 7.8851 -0.1858 H 0 0 0 0 0 0 -2.8063 8.2655 -0.2164 H 0 0 0 0 0 0 -1.9127 9.3558 -2.1750 H 0 0 0 0 0 0 -1.8189 7.7327 -2.8197 H 0 0 0 0 0 0 -3.1001 8.4249 -4.8556 H 0 0 0 0 0 0 -1.7192 9.4839 -4.6286 H 0 0 0 0 0 0 -5.3074 9.2701 -4.2456 H 0 0 0 0 0 0 -5.4251 10.8994 -3.6075 H 0 0 0 0 0 0 -5.6445 9.1911 -1.7742 H 0 0 0 0 0 0 -4.2748 10.2558 -1.5176 H 0 0 0 0 0 0 -3.0107 -0.3364 1.0500 H 0 0 0 0 0 0 -3.7497 8.2922 -2.1239 N 0 3 0 0 0 0 -4.1871 7.5717 -2.6838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 67 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 68 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03990241 > 16_R_15_11_18_17 > 54.5123 > 7.83404e-05 > 1 > 16_R_15_11_18_17 $$$$ ZINC03991702 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.4987 -0.7117 -5.8130 C 0 0 0 0 0 0 3.9354 -1.0363 -4.4437 C 0 0 0 0 0 0 4.4432 -0.3874 -3.3004 C 0 0 0 0 0 0 3.9347 -0.6754 -2.0188 C 0 0 0 0 0 0 2.9328 -1.6683 -1.8881 C 0 0 0 0 0 0 2.3786 -2.2780 -3.0328 C 0 0 0 0 0 0 2.8921 -1.9727 -4.3093 C 0 0 0 0 0 0 1.3402 -3.1607 -2.9078 O 0 0 0 0 0 0 -0.2060 -2.5154 -2.6628 S 0 0 0 0 0 0 -0.7193 -3.1070 -1.4206 O 0 0 0 0 0 0 -0.1245 -1.0469 -2.8062 O 0 0 0 0 0 0 -1.0863 -3.2202 -4.0598 C 0 0 0 0 0 0 -0.3686 -3.9174 -5.0612 C 0 0 0 0 0 0 -1.0484 -4.4926 -6.1527 C 0 0 0 0 0 0 -2.4474 -4.3803 -6.2493 C 0 0 0 0 0 0 -3.1675 -3.6891 -5.2562 C 0 0 0 0 0 0 -2.4934 -3.0975 -4.1651 C 0 0 0 0 0 0 -3.5132 -2.2566 -2.9374 S 0 0 0 0 0 0 -2.7681 -1.1648 -2.2920 O 0 0 0 0 0 0 -4.7767 -1.8985 -3.5895 O 0 0 0 0 0 0 -3.9189 -3.5165 -1.6825 C 0 0 0 0 0 0 4.4451 0.0575 -0.9693 O 0 0 0 0 0 0 3.6686 0.2469 0.2132 C 0 0 0 0 0 0 2.5549 1.3066 0.0492 C 0 0 0 0 0 0 1.3554 0.8336 -0.7814 C 0 0 0 0 0 0 0.2852 1.7599 -0.7198 O 0 0 0 0 0 0 -0.8126 1.2294 -1.3706 N 0 0 0 0 0 0 -1.9600 1.9245 -1.3399 C 0 0 0 0 0 0 -3.0787 1.4423 -1.8723 N 0 0 0 0 0 0 3.9549 0.1210 -6.2597 H 0 0 0 0 0 0 5.5514 -0.4344 -5.7445 H 0 0 0 0 0 0 4.4244 -1.5699 -6.4818 H 0 0 0 0 0 0 5.2253 0.3524 -3.4011 H 0 0 0 0 0 0 2.5454 -1.9485 -0.9217 H 0 0 0 0 0 0 2.4908 -2.4548 -5.1887 H 0 0 0 0 0 0 0.7035 -4.0302 -5.0059 H 0 0 0 0 0 0 -0.4977 -5.0273 -6.9155 H 0 0 0 0 0 0 -2.9695 -4.8262 -7.0856 H 0 0 0 0 0 0 -4.2430 -3.6074 -5.3363 H 0 0 0 0 0 0 -3.0220 -3.8683 -1.1783 H 0 0 0 0 0 0 -4.5946 -3.0775 -0.9510 H 0 0 0 0 0 0 -4.4190 -4.3534 -2.1677 H 0 0 0 0 0 0 4.3669 0.6127 0.9667 H 0 0 0 0 0 0 3.2868 -0.6871 0.6232 H 0 0 0 0 0 0 2.1985 1.5760 1.0439 H 0 0 0 0 0 0 2.9732 2.2177 -0.3799 H 0 0 0 0 0 0 1.6539 0.7156 -1.8241 H 0 0 0 0 0 0 1.0261 -0.1376 -0.4056 H 0 0 0 0 0 0 -0.6479 0.3617 -1.8937 H 0 0 0 0 0 0 -2.7494 3.7283 -0.6552 H 0 0 0 0 0 0 -3.0795 0.4489 -2.1525 H 0 0 0 0 0 0 -3.9516 1.9430 -1.9174 H 0 0 0 0 0 0 -1.9535 3.1183 -0.7481 N 0 3 0 0 0 0 -1.0562 3.3962 -0.3627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 53 2 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03991702 > -83.547 > 0.000109318 > 1 $$$$ ZINC03992745 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -8.8813 4.8732 -12.3037 C 0 0 0 0 0 0 -9.2482 3.5306 -12.0257 O 0 0 0 0 0 0 -8.8490 2.9761 -10.8268 C 0 0 0 0 0 0 -8.0786 3.6647 -9.8595 C 0 0 0 0 0 0 -7.7113 3.0381 -8.6515 C 0 0 0 0 0 0 -8.0915 1.6977 -8.4176 C 0 0 0 0 0 0 -8.8625 0.9906 -9.3708 C 0 0 0 0 0 0 -9.2357 1.6414 -10.5683 C 0 0 0 0 0 0 -9.9945 0.9680 -11.4900 O 0 0 0 0 0 0 -9.2149 0.2942 -12.4624 C 0 0 0 0 0 0 -9.2714 -0.3173 -9.2078 O 0 0 0 0 0 0 -8.9363 -0.9875 -8.0017 C 0 0 0 0 0 0 -6.8834 3.7865 -7.6511 C 0 0 0 0 0 0 -6.0559 4.6252 -8.0012 O 0 0 0 0 0 0 -7.1396 3.5084 -6.3720 N 0 0 0 0 0 0 -6.3592 3.9766 -5.2374 C 0 0 0 0 0 0 -5.8530 2.7592 -4.4674 C 0 0 0 0 0 0 -6.5578 1.7515 -4.4000 O 0 0 0 0 0 0 -4.6419 2.8595 -3.9026 N 0 0 0 0 0 0 -4.0721 1.8773 -3.1588 N 0 0 0 0 0 0 -2.8463 1.9741 -2.7634 C 0 0 0 0 0 0 -1.8245 3.0000 -3.0146 C 0 0 0 0 0 0 -1.8225 4.1805 -3.7902 C 0 0 0 0 0 0 -0.6448 4.9614 -3.8195 C 0 0 0 0 0 0 0.5028 4.5664 -3.0920 C 0 0 0 0 0 0 0.4958 3.3792 -2.3291 C 0 0 0 0 0 0 -0.6848 2.6127 -2.3131 C 0 0 0 0 0 0 -0.9293 1.3957 -1.6466 N 0 0 0 0 0 0 -2.1825 0.9729 -1.8889 C 0 0 0 0 0 0 -2.6990 -0.0506 -1.4357 O 0 0 0 0 0 0 0.0774 0.6393 -0.9035 C 0 0 0 0 0 0 0.2653 1.2249 0.4915 C 0 0 0 0 0 0 1.2093 1.9617 0.7459 O 0 0 0 0 0 0 -0.6411 0.9144 1.4107 N 0 0 0 0 0 0 -7.7974 4.9908 -12.3413 H 0 0 0 0 0 0 -9.2772 5.1589 -13.2782 H 0 0 0 0 0 0 -9.2957 5.5611 -11.5655 H 0 0 0 0 0 0 -7.7564 4.6827 -10.0199 H 0 0 0 0 0 0 -7.7735 1.2181 -7.5044 H 0 0 0 0 0 0 -8.6021 0.9931 -13.0333 H 0 0 0 0 0 0 -8.5616 -0.4472 -12.0002 H 0 0 0 0 0 0 -9.8711 -0.2249 -13.1605 H 0 0 0 0 0 0 -7.8558 -1.0779 -7.8822 H 0 0 0 0 0 0 -9.3564 -0.4801 -7.1322 H 0 0 0 0 0 0 -9.3496 -1.9958 -8.0250 H 0 0 0 0 0 0 -7.8061 2.7777 -6.1675 H 0 0 0 0 0 0 -6.9988 4.5708 -4.5847 H 0 0 0 0 0 0 -5.5254 4.6107 -5.5441 H 0 0 0 0 0 0 -4.1032 3.7021 -4.0172 H 0 0 0 0 0 0 -2.6758 4.5000 -4.3653 H 0 0 0 0 0 0 -0.6161 5.8697 -4.4051 H 0 0 0 0 0 0 1.3952 5.1760 -3.1217 H 0 0 0 0 0 0 1.3725 3.0782 -1.7715 H 0 0 0 0 0 0 -0.1919 -0.4157 -0.8288 H 0 0 0 0 0 0 1.0273 0.6703 -1.4382 H 0 0 0 0 0 0 -1.4222 0.3190 1.1724 H 0 0 0 0 0 0 -0.5291 1.2905 2.3387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03992745 > 0.607456 > 0.000113171 > 1 $$$$ ZINC03992746 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -8.6810 1.6841 -0.5285 C 0 0 0 0 0 0 -8.2847 0.3211 -0.5278 O 0 0 0 0 0 0 -6.9551 0.0249 -0.3063 C 0 0 0 0 0 0 -5.9569 1.0048 -0.0903 C 0 0 0 0 0 0 -4.6173 0.6307 0.1379 C 0 0 0 0 0 0 -4.2626 -0.7366 0.1209 C 0 0 0 0 0 0 -5.2446 -1.7332 -0.0926 C 0 0 0 0 0 0 -6.5853 -1.3395 -0.3027 C 0 0 0 0 0 0 -7.5428 -2.3010 -0.4967 O 0 0 0 0 0 0 -7.7700 -2.5875 -1.8655 C 0 0 0 0 0 0 -4.9706 -3.0855 -0.1196 O 0 0 0 0 0 0 -3.6374 -3.5114 0.1197 C 0 0 0 0 0 0 -3.5779 1.6897 0.3498 C 0 0 0 0 0 0 -3.6592 2.7862 -0.1988 O 0 0 0 0 0 0 -2.6027 1.3690 1.2010 N 0 0 0 0 0 0 -1.3766 2.1259 1.4061 C 0 0 0 0 0 0 -0.1844 1.1980 1.1725 C 0 0 0 0 0 0 -0.3306 -0.0235 1.2652 O 0 0 0 0 0 0 0.9851 1.7801 0.8834 N 0 0 0 0 0 0 2.1412 1.1039 0.6457 N 0 0 0 0 0 0 3.2121 1.7707 0.3653 C 0 0 0 0 0 0 4.5185 1.2097 0.0739 C 0 0 0 0 0 0 4.9499 -0.1275 0.0095 C 0 0 0 0 0 0 6.3039 -0.3693 -0.3166 C 0 0 0 0 0 0 7.1886 0.7087 -0.5683 C 0 0 0 0 0 0 6.7365 2.0462 -0.5001 C 0 0 0 0 0 0 5.3850 2.2685 -0.1734 C 0 0 0 0 0 0 4.6864 3.4893 -0.0380 N 0 0 0 0 0 0 3.3928 3.2490 0.2527 C 0 0 0 0 0 0 2.4959 4.0893 0.3862 O 0 0 0 0 0 0 5.2480 4.8095 -0.3344 C 0 0 0 0 0 0 6.1377 5.3386 0.7940 C 0 0 0 0 0 0 6.8273 4.5900 1.4747 O 0 0 0 0 0 0 6.1611 6.6495 1.0024 N 0 0 0 0 0 0 -8.4825 2.1578 0.4338 H 0 0 0 0 0 0 -8.1802 2.2446 -1.3191 H 0 0 0 0 0 0 -9.7538 1.7457 -0.7104 H 0 0 0 0 0 0 -6.1939 2.0583 -0.0919 H 0 0 0 0 0 0 -3.2268 -1.0065 0.2610 H 0 0 0 0 0 0 -8.1254 -1.7071 -2.4026 H 0 0 0 0 0 0 -6.8609 -2.9486 -2.3486 H 0 0 0 0 0 0 -8.5291 -3.3642 -1.9546 H 0 0 0 0 0 0 -3.5972 -4.6000 0.0860 H 0 0 0 0 0 0 -2.9549 -3.1334 -0.6428 H 0 0 0 0 0 0 -3.2887 -3.1997 1.1052 H 0 0 0 0 0 0 -2.5910 0.4299 1.5715 H 0 0 0 0 0 0 -1.3493 2.4991 2.4297 H 0 0 0 0 0 0 -1.3120 2.9878 0.7390 H 0 0 0 0 0 0 1.0614 2.7926 0.8112 H 0 0 0 0 0 0 4.2649 -0.9410 0.2031 H 0 0 0 0 0 0 6.6684 -1.3853 -0.3713 H 0 0 0 0 0 0 8.2229 0.5073 -0.8088 H 0 0 0 0 0 0 7.4158 2.8680 -0.6765 H 0 0 0 0 0 0 5.8438 4.7449 -1.2448 H 0 0 0 0 0 0 4.4486 5.5228 -0.5420 H 0 0 0 0 0 0 5.5882 7.2752 0.4597 H 0 0 0 0 0 0 6.7493 6.9908 1.7467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03992746 > -7.40783 > 0.000117202 > 1 $$$$ ZINC03992818 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 1.1445 -1.3131 2.5174 C 0 0 0 0 0 0 1.4375 0.1690 2.6828 C 0 0 0 0 0 0 2.5673 0.5492 3.4442 C 0 0 0 0 0 0 2.8823 1.9087 3.6319 C 0 0 0 0 0 0 2.0539 2.8898 3.0545 C 0 0 0 0 0 0 0.9165 2.5389 2.3044 C 0 0 0 0 0 0 0.6110 1.1769 2.1100 C 0 0 0 0 0 0 -0.8247 0.7985 1.0852 S 0 0 0 0 0 0 -1.5681 -0.3001 1.7166 O 0 0 0 0 0 0 -1.5196 2.0441 0.7303 O 0 0 0 0 0 0 -0.1411 0.1293 -0.3558 N 0 0 1 0 0 0 0.7424 0.8170 -1.3208 C 0 0 0 0 0 0 0.3798 2.3081 -1.4810 C 0 0 0 0 0 0 2.2071 0.6665 -0.8596 C 0 0 0 0 0 0 0.5259 0.0973 -2.6717 C 0 0 0 0 0 0 1.3944 0.5960 -3.6674 O 0 0 0 0 0 0 2.3821 4.3114 3.2420 C 0 0 0 0 0 0 3.6637 4.9329 2.8188 C 0 0 0 0 0 0 4.5635 4.2367 1.9774 C 0 0 0 0 0 0 5.7188 4.8707 1.4859 C 0 0 0 0 0 0 5.9663 6.2164 1.8054 C 0 0 0 0 0 0 5.0736 6.9187 2.6363 C 0 0 0 0 0 0 3.9376 6.2780 3.1912 C 0 0 0 0 0 0 2.9279 6.9653 4.0918 C 0 0 0 0 0 0 3.1121 8.0147 4.8331 N 0 0 0 0 0 0 4.3706 8.5634 5.0794 C 0 0 0 0 0 0 5.3800 7.8297 5.7410 C 0 0 0 0 0 0 6.6366 8.4122 5.9942 C 0 0 0 0 0 0 6.8985 9.7489 5.6039 C 0 0 0 0 0 0 5.8772 10.4828 4.9691 C 0 0 0 0 0 0 4.6211 9.9006 4.7150 C 0 0 0 0 0 0 8.0967 10.3965 5.8082 O 0 0 0 0 0 0 9.1567 9.6685 6.4283 C 0 0 0 0 0 0 10.3966 10.5590 6.5436 C 0 0 0 0 0 0 11.4454 10.1063 6.9964 O 0 0 0 0 0 0 10.2756 11.8266 6.1345 N 0 0 0 0 0 0 11.3479 12.8098 6.1746 C 0 0 0 0 0 0 1.6828 6.3443 4.0700 N 0 0 0 0 0 0 0.9369 6.8434 4.5335 H 0 0 0 0 0 0 1.4642 5.0438 3.7900 N 0 0 0 0 0 0 1.0151 -1.5775 1.4693 H 0 0 0 0 0 0 1.9560 -1.9258 2.9108 H 0 0 0 0 0 0 0.2373 -1.5835 3.0591 H 0 0 0 0 0 0 3.2005 -0.2024 3.8940 H 0 0 0 0 0 0 3.7461 2.1911 4.2181 H 0 0 0 0 0 0 0.2871 3.3032 1.8709 H 0 0 0 0 0 0 0.0883 -0.8510 -0.2145 H 0 0 0 0 0 0 0.5585 2.8774 -0.5703 H 0 0 0 0 0 0 0.9793 2.7791 -2.2607 H 0 0 0 0 0 0 -0.6667 2.4383 -1.7592 H 0 0 0 0 0 0 2.4843 -0.3797 -0.7292 H 0 0 0 0 0 0 2.8945 1.0913 -1.5925 H 0 0 0 0 0 0 2.4006 1.1852 0.0773 H 0 0 0 0 0 0 0.6963 -0.9762 -2.5750 H 0 0 0 0 0 0 -0.5056 0.2233 -3.0072 H 0 0 0 0 0 0 1.1424 0.2266 -4.5003 H 0 0 0 0 0 0 4.3640 3.2192 1.6758 H 0 0 0 0 0 0 6.3984 4.3348 0.8388 H 0 0 0 0 0 0 6.8358 6.7178 1.4046 H 0 0 0 0 0 0 5.2785 7.9589 2.8318 H 0 0 0 0 0 0 5.1938 6.8120 6.0520 H 0 0 0 0 0 0 7.3790 7.8095 6.4936 H 0 0 0 0 0 0 6.0574 11.5061 4.6753 H 0 0 0 0 0 0 3.8491 10.4818 4.2320 H 0 0 0 0 0 0 8.8692 9.3457 7.4300 H 0 0 0 0 0 0 9.4164 8.7874 5.8396 H 0 0 0 0 0 0 9.3685 12.0927 5.7767 H 0 0 0 0 0 0 12.1947 12.4807 5.5703 H 0 0 0 0 0 0 11.0012 13.7678 5.7876 H 0 0 0 0 0 0 11.6964 12.9578 7.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 56 1 0 0 0 17 40 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC03992818 > 18.0684 > 9.33107e-05 > 1 > 11_R_8_12_47 $$$$ ZINC03993149 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.8519 3.2783 2.7380 C 0 0 0 0 0 0 5.1521 2.0453 2.6517 O 0 0 0 0 0 0 3.9090 2.0342 2.0535 C 0 0 0 0 0 0 3.3348 3.1566 1.4073 C 0 0 0 0 0 0 2.0471 3.0707 0.8365 C 0 0 0 0 0 0 1.3281 1.8616 0.9068 C 0 0 0 0 0 0 1.8918 0.7228 1.5292 C 0 0 0 0 0 0 3.1792 0.8233 2.1013 C 0 0 0 0 0 0 3.7243 -0.2836 2.6986 O 0 0 0 0 0 0 3.6067 -0.2764 4.1112 C 0 0 0 0 0 0 1.2495 -0.4945 1.6289 O 0 0 0 0 0 0 -0.0172 -0.6461 1.0068 C 0 0 0 0 0 0 1.4117 4.2359 0.2009 C 0 0 0 0 0 0 1.8736 4.8992 -0.8022 N 0 0 0 0 0 0 3.0191 4.5078 -1.4175 N 0 0 0 0 0 0 3.5075 5.1024 -2.5198 C 0 0 0 0 0 0 2.9603 6.0550 -3.0745 O 0 0 0 0 0 0 4.8030 4.5432 -3.1045 C 0 0 0 0 0 0 5.8966 4.8051 -2.1246 C 0 0 0 0 0 0 6.3536 3.8569 -1.2976 N 0 0 0 0 0 0 7.3372 4.3343 -0.4473 N 0 0 0 0 0 0 7.5687 5.6392 -0.6321 C 0 0 0 0 0 0 6.6811 6.3745 -1.9543 S 0 0 0 0 0 0 8.5248 6.3556 0.1205 N 0 0 0 0 0 0 8.7193 6.2597 1.4424 C 0 0 0 0 0 0 7.9578 5.6665 2.2006 O 0 0 0 0 0 0 9.7993 6.9540 1.8426 N 0 0 0 0 0 0 10.3453 7.0739 3.1510 C 0 0 0 0 0 0 11.2323 8.1478 3.3840 C 0 0 0 0 0 0 11.8307 8.3221 4.6470 C 0 0 0 0 0 0 11.5545 7.4177 5.6890 C 0 0 0 0 0 0 10.6822 6.3366 5.4640 C 0 0 0 0 0 0 10.0828 6.1607 4.2018 C 0 0 0 0 0 0 6.8068 3.1220 3.2395 H 0 0 0 0 0 0 6.0655 3.6823 1.7513 H 0 0 0 0 0 0 5.2927 4.0174 3.3127 H 0 0 0 0 0 0 3.8610 4.0986 1.3559 H 0 0 0 0 0 0 0.3419 1.8255 0.4696 H 0 0 0 0 0 0 4.1546 0.5539 4.5580 H 0 0 0 0 0 0 2.5617 -0.2103 4.4175 H 0 0 0 0 0 0 4.0163 -1.2020 4.5148 H 0 0 0 0 0 0 -0.3648 -1.6697 1.1465 H 0 0 0 0 0 0 -0.7609 0.0172 1.4502 H 0 0 0 0 0 0 0.0403 -0.4618 -0.0669 H 0 0 0 0 0 0 0.4508 4.5503 0.6101 H 0 0 0 0 0 0 3.5071 3.7258 -1.0003 H 0 0 0 0 0 0 4.7071 3.4734 -3.2909 H 0 0 0 0 0 0 5.0341 5.0315 -4.0513 H 0 0 0 0 0 0 9.0766 7.0127 -0.3991 H 0 0 0 0 0 0 10.2926 7.4727 1.1385 H 0 0 0 0 0 0 11.4585 8.8544 2.5992 H 0 0 0 0 0 0 12.5026 9.1507 4.8171 H 0 0 0 0 0 0 12.0127 7.5501 6.6588 H 0 0 0 0 0 0 10.4718 5.6361 6.2591 H 0 0 0 0 0 0 9.4298 5.3116 4.0629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03993149 > 9.90577 > 5.03985e-05 > 1 $$$$ ZINC03993398 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.7159 5.3526 1.1180 C 0 0 0 0 0 0 6.4373 4.5557 1.3445 C 0 0 0 0 0 0 5.2846 4.8573 0.6863 C 0 0 0 0 0 0 4.0182 4.1383 0.8596 C 0 0 0 0 0 0 3.7721 3.3108 1.7396 O 0 0 0 0 0 0 3.1349 4.4934 -0.0855 N 0 0 0 0 0 0 1.8839 3.9046 -0.3997 C 0 0 0 0 0 0 1.0618 3.2651 0.5559 C 0 0 0 0 0 0 -0.1494 2.6723 0.1594 C 0 0 0 0 0 0 -0.5608 2.7131 -1.1871 C 0 0 0 0 0 0 0.2389 3.3980 -2.1258 C 0 0 0 0 0 0 1.4644 3.9976 -1.7442 C 0 0 0 0 0 0 2.3026 4.6637 -2.6166 O 0 0 0 0 0 0 1.9003 4.7795 -3.9744 C 0 0 0 0 0 0 -1.8085 2.0521 -1.5966 C 0 0 0 0 0 0 -3.0360 2.6615 -1.2525 C 0 0 0 0 0 0 -4.2649 2.0768 -1.6137 C 0 0 0 0 0 0 -4.2845 0.8646 -2.3263 C 0 0 0 0 0 0 -3.0719 0.2405 -2.6746 C 0 0 0 0 0 0 -1.8390 0.8252 -2.3135 C 0 0 0 0 0 0 -0.3325 -0.0489 -2.7996 S 0 0 0 0 0 0 0.7216 0.1020 -1.7870 O 0 0 0 0 0 0 -0.7021 -1.3832 -3.2889 O 0 0 0 0 0 0 0.1807 0.8048 -4.1788 N 0 0 0 0 0 0 5.3063 5.8819 -0.1886 F 0 0 0 0 0 0 6.6016 3.4252 2.2831 C 0 0 0 0 0 0 6.9063 3.6645 3.6404 C 0 0 0 0 0 0 7.0171 2.5908 4.5461 C 0 0 0 0 0 0 6.8103 1.2682 4.1047 C 0 0 0 0 0 0 6.5168 1.0170 2.7462 C 0 0 0 0 0 0 6.4473 2.0933 1.8362 C 0 0 0 0 0 0 6.2448 -0.3398 2.2840 C 0 0 0 0 0 0 5.4056 -1.1220 2.9618 N 0 0 0 0 0 0 8.0731 5.7862 2.0521 H 0 0 0 0 0 0 8.4992 4.7050 0.7233 H 0 0 0 0 0 0 7.5828 6.1730 0.4123 H 0 0 0 0 0 0 3.4798 5.1459 -0.7774 H 0 0 0 0 0 0 1.3450 3.2110 1.5960 H 0 0 0 0 0 0 -0.7593 2.1652 0.8932 H 0 0 0 0 0 0 -0.1044 3.4299 -3.1481 H 0 0 0 0 0 0 2.6561 5.3364 -4.5283 H 0 0 0 0 0 0 1.8013 3.8007 -4.4460 H 0 0 0 0 0 0 0.9586 5.3225 -4.0670 H 0 0 0 0 0 0 -3.0346 3.5937 -0.7051 H 0 0 0 0 0 0 -5.1938 2.5593 -1.3424 H 0 0 0 0 0 0 -5.2269 0.4126 -2.6028 H 0 0 0 0 0 0 -3.0872 -0.6935 -3.2173 H 0 0 0 0 0 0 -0.4387 0.5667 -4.9509 H 0 0 0 0 0 0 1.1320 0.5134 -4.3898 H 0 0 0 0 0 0 7.0363 4.6775 3.9955 H 0 0 0 0 0 0 7.2430 2.7888 5.5852 H 0 0 0 0 0 0 6.8814 0.4548 4.8144 H 0 0 0 0 0 0 6.1967 1.9117 0.8000 H 0 0 0 0 0 0 6.6298 -1.7191 0.7926 H 0 0 0 0 0 0 4.8914 -0.7064 3.7286 H 0 0 0 0 0 0 5.1678 -2.0616 2.6837 H 0 0 0 0 0 0 6.8246 -0.8078 1.1785 N 0 3 0 0 0 0 7.5012 -0.2222 0.7071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 57 2 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03993398 > -6.9907 > 8.58693e-05 > 1 $$$$ ZINC03997172 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.0115 -0.1079 1.6477 C 0 0 0 0 0 0 -9.8801 -1.1359 1.5328 C 0 0 0 0 0 0 -8.7722 -0.6850 0.5713 C 0 0 0 0 0 0 -7.6395 -1.7166 0.4578 C 0 0 0 0 0 0 -6.5930 -1.2672 -0.4475 N 0 0 0 0 0 0 -5.4723 -0.5217 -0.1038 C 0 0 0 0 0 0 -4.9936 0.0117 1.1098 C 0 0 0 0 0 0 -3.7849 0.7408 1.1058 C 0 0 0 0 0 0 -3.0857 0.9266 -0.1058 C 0 0 0 0 0 0 -3.5623 0.3835 -1.3149 C 0 0 0 0 0 0 -4.7672 -0.3438 -1.3302 C 0 0 0 0 0 0 -5.4253 -0.9525 -2.3783 N 0 0 0 0 0 0 -6.5003 -1.4736 -1.7843 C 0 0 0 0 0 0 -7.7372 -2.3746 -2.6578 S 0 0 0 0 0 0 -7.1161 -2.1565 -4.3573 C 0 0 0 0 0 0 -7.9785 -2.7971 -5.4517 C 0 0 0 0 0 0 -9.0121 -3.3857 -5.1336 O 0 0 0 0 0 0 -7.5792 -2.7025 -6.7446 N 0 0 0 0 0 0 -6.3519 -2.0502 -7.2171 C 0 0 0 0 0 0 -5.4454 -3.0820 -7.9086 C 0 0 0 0 0 0 -6.1493 -3.7682 -9.0057 N 0 0 0 0 0 0 -7.4438 -4.3487 -8.6017 C 0 0 0 0 0 0 -8.3216 -3.3313 -7.8442 C 0 0 0 0 0 0 -5.6425 -3.7850 -10.2661 C 0 0 0 0 0 0 -4.7145 -3.0513 -10.6091 O 0 0 0 0 0 0 -6.2049 -4.7186 -11.2734 C 0 0 0 0 0 0 -6.3348 -4.5708 -12.6282 C 0 0 0 0 0 0 -6.8866 -5.7847 -13.1252 C 0 0 0 0 0 0 -7.0332 -6.6008 -12.0404 C 0 0 0 0 0 0 -6.6102 -5.9734 -10.9088 O 0 0 0 0 0 0 -1.5408 1.8229 -0.1283 S 0 0 0 0 0 0 -0.9890 1.8443 1.2318 O 0 0 0 0 0 0 -1.7034 3.0484 -0.9188 O 0 0 0 0 0 0 -0.5545 0.7819 -1.0317 N 0 0 0 0 0 0 -10.6421 0.8482 2.0199 H 0 0 0 0 0 0 -11.4841 0.0688 0.6808 H 0 0 0 0 0 0 -11.7842 -0.4546 2.3346 H 0 0 0 0 0 0 -10.2932 -2.0873 1.1942 H 0 0 0 0 0 0 -9.4580 -1.3179 2.5220 H 0 0 0 0 0 0 -8.3652 0.2699 0.9075 H 0 0 0 0 0 0 -9.2018 -0.5068 -0.4159 H 0 0 0 0 0 0 -8.0257 -2.6776 0.1156 H 0 0 0 0 0 0 -7.1954 -1.9006 1.4366 H 0 0 0 0 0 0 -5.5456 -0.1329 2.0265 H 0 0 0 0 0 0 -3.3852 1.1648 2.0185 H 0 0 0 0 0 0 -3.0023 0.5410 -2.2242 H 0 0 0 0 0 0 -7.0396 -1.0873 -4.5557 H 0 0 0 0 0 0 -6.1145 -2.5839 -4.4081 H 0 0 0 0 0 0 -6.6239 -1.2665 -7.9262 H 0 0 0 0 0 0 -5.7872 -1.5460 -6.4344 H 0 0 0 0 0 0 -5.1228 -3.8350 -7.1884 H 0 0 0 0 0 0 -4.5315 -2.5851 -8.2392 H 0 0 0 0 0 0 -7.2516 -5.2198 -7.9739 H 0 0 0 0 0 0 -8.0337 -4.7027 -9.4461 H 0 0 0 0 0 0 -9.2344 -3.8273 -7.5090 H 0 0 0 0 0 0 -8.6515 -2.5471 -8.5270 H 0 0 0 0 0 0 -6.0580 -3.6875 -13.1859 H 0 0 0 0 0 0 -7.1326 -6.0334 -14.1476 H 0 0 0 0 0 0 -7.3950 -7.6101 -11.9029 H 0 0 0 0 0 0 -0.3407 -0.0270 -0.4540 H 0 0 0 0 0 0 0.2948 1.2880 -1.2695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03997172 > -4.53591 > 5.2644e-05 > 1 $$$$ ZINC03997172 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.9565 5.6677 -1.9813 C 0 0 0 0 0 0 -6.1366 4.6901 -2.0244 C 0 0 0 0 0 0 -5.6882 3.2245 -1.9539 C 0 0 0 0 0 0 -6.8754 2.2506 -1.9973 C 0 0 0 0 0 0 -6.4398 0.8482 -1.9277 N 0 0 0 0 0 0 -6.1522 0.2767 -0.6851 C 0 0 0 0 0 0 -6.1917 0.7852 0.6141 C 0 0 0 0 0 0 -5.8157 -0.0980 1.6533 C 0 0 0 0 0 0 -5.4247 -1.4229 1.3685 C 0 0 0 0 0 0 -5.3944 -1.9366 0.0571 C 0 0 0 0 0 0 -5.7591 -1.0558 -0.9562 C 0 0 0 0 0 0 -6.2368 -0.0599 -2.9221 C 0 0 0 0 0 0 -6.4098 0.2299 -4.6513 S 0 0 0 0 0 0 -7.4199 -1.1103 -5.3739 C 0 0 0 0 0 0 -6.8120 -2.5243 -5.3214 C 0 0 0 0 0 0 -5.9072 -2.7490 -4.5106 O 0 0 0 0 0 0 -7.2848 -3.4868 -6.1498 N 0 0 0 0 0 0 -8.4361 -3.3551 -7.0506 C 0 0 0 0 0 0 -7.9772 -3.5396 -8.5050 C 0 0 0 0 0 0 -7.3163 -4.8428 -8.6880 N 0 0 0 0 0 0 -6.2199 -5.0867 -7.7316 C 0 0 0 0 0 0 -6.6462 -4.8040 -6.2739 C 0 0 0 0 0 0 -7.7647 -5.7355 -9.6090 C 0 0 0 0 0 0 -8.8662 -5.6178 -10.1458 O 0 0 0 0 0 0 -6.9097 -6.8842 -9.9985 C 0 0 0 0 0 0 -7.2655 -8.1385 -10.4159 C 0 0 0 0 0 0 -6.0594 -8.8314 -10.7162 C 0 0 0 0 0 0 -5.0491 -7.9433 -10.4827 C 0 0 0 0 0 0 -5.5492 -6.7508 -10.0561 O 0 0 0 0 0 0 -4.9546 -2.5142 2.6993 S 0 0 0 0 0 0 -5.4307 -1.9221 3.9538 O 0 0 0 0 0 0 -3.5603 -2.9191 2.4983 O 0 0 0 0 0 0 -5.9159 -3.8797 2.3987 N 0 0 0 0 0 0 -4.3841 5.5627 -1.0591 H 0 0 0 0 0 0 -4.2763 5.5061 -2.8184 H 0 0 0 0 0 0 -5.3047 6.6999 -2.0366 H 0 0 0 0 0 0 -6.7044 4.8573 -2.9412 H 0 0 0 0 0 0 -6.8148 4.9116 -1.1992 H 0 0 0 0 0 0 -5.1064 3.0712 -1.0444 H 0 0 0 0 0 0 -5.0156 3.0156 -2.7877 H 0 0 0 0 0 0 -7.4339 2.3838 -2.9257 H 0 0 0 0 0 0 -7.5806 2.4446 -1.1879 H 0 0 0 0 0 0 -6.4821 1.8068 0.8226 H 0 0 0 0 0 0 -5.8139 0.2300 2.6876 H 0 0 0 0 0 0 -5.0797 -2.9599 -0.1029 H 0 0 0 0 0 0 -8.3958 -1.1212 -4.8883 H 0 0 0 0 0 0 -7.5751 -0.8267 -6.4147 H 0 0 0 0 0 0 -9.1650 -4.1288 -6.8016 H 0 0 0 0 0 0 -8.9787 -2.4166 -6.9498 H 0 0 0 0 0 0 -7.2709 -2.7555 -8.7809 H 0 0 0 0 0 0 -8.8334 -3.4047 -9.1691 H 0 0 0 0 0 0 -5.3752 -4.4547 -8.0091 H 0 0 0 0 0 0 -5.8559 -6.1132 -7.7591 H 0 0 0 0 0 0 -5.7764 -4.9174 -5.6246 H 0 0 0 0 0 0 -7.3577 -5.5639 -5.9468 H 0 0 0 0 0 0 -8.2798 -8.5025 -10.4992 H 0 0 0 0 0 0 -5.9468 -9.8454 -11.0733 H 0 0 0 0 0 0 -3.9729 -7.9905 -10.5752 H 0 0 0 0 0 0 -6.8406 -3.7226 2.7964 H 0 0 0 0 0 0 -5.4812 -4.6749 2.8672 H 0 0 0 0 0 0 -5.8268 -1.2114 -2.3400 N 0 3 0 0 0 0 -5.6143 -2.0253 -2.9231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 61 1 0 0 0 12 13 1 0 0 0 12 61 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03997172 > 3.2256 > 8.48334e-05 > 1 $$$$ ZINC04001514 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.3254 5.3472 5.6279 C 0 0 0 0 0 0 -0.8447 4.1184 5.0973 O 0 0 0 0 0 0 0.0773 4.1422 4.0724 C 0 0 0 0 0 0 0.6280 5.3518 3.5806 C 0 0 0 0 0 0 1.6141 5.3430 2.5811 C 0 0 0 0 0 0 2.0721 4.1256 2.0564 C 0 0 0 0 0 0 1.5257 2.9046 2.5155 C 0 0 0 0 0 0 0.5203 2.9084 3.5127 C 0 0 0 0 0 0 0.0738 1.6641 3.9113 O 0 0 0 0 0 0 -1.2682 1.5227 4.3664 C 0 0 0 0 0 0 2.0125 1.5589 1.9621 C 0 0 1 0 0 0 1.1503 0.9027 1.8445 H 0 0 0 0 0 0 2.6784 1.6216 0.6084 C 0 0 0 0 0 0 3.9524 1.3133 0.3787 N 0 0 0 0 0 0 4.1050 1.5151 -0.9747 N 0 0 0 0 0 0 2.9941 1.9139 -1.5195 N 0 0 0 0 0 0 2.0667 1.9785 -0.5354 N 0 0 0 0 0 0 0.7091 2.4088 -0.8418 C 0 0 0 0 0 0 -0.3300 1.4376 -0.3061 C 0 0 0 0 0 0 -0.2847 0.0741 -0.6732 C 0 0 0 0 0 0 -1.2328 -0.8295 -0.1546 C 0 0 0 0 0 0 -2.2361 -0.3743 0.7208 C 0 0 0 0 0 0 -2.2971 0.9869 1.0713 C 0 0 0 0 0 0 -1.3462 1.8928 0.5621 C 0 0 0 0 0 0 -3.1346 -1.2446 1.2326 F 0 0 0 0 0 0 2.5416 -0.3416 3.5068 C 0 0 0 0 0 0 3.7058 -1.1532 4.0952 C 0 0 0 0 0 0 4.5820 -0.3046 5.0398 C 0 0 0 0 0 0 5.0284 0.9794 4.3109 C 0 0 0 0 0 0 3.8370 1.7485 3.7195 C 0 0 0 0 0 0 5.8113 -1.1104 5.4705 C 0 0 0 0 0 0 6.5888 -1.5305 4.6262 O 0 0 0 0 0 0 6.0069 -1.3382 6.7615 N 0 0 0 0 0 0 -2.0668 5.1389 6.3994 H 0 0 0 0 0 0 -0.5243 5.9239 6.0921 H 0 0 0 0 0 0 -1.8122 5.9522 4.8616 H 0 0 0 0 0 0 0.3228 6.3129 3.9672 H 0 0 0 0 0 0 2.0279 6.2785 2.2282 H 0 0 0 0 0 0 2.8476 4.1572 1.3023 H 0 0 0 0 0 0 -1.3431 1.7186 5.4365 H 0 0 0 0 0 0 -1.9603 2.1748 3.8314 H 0 0 0 0 0 0 -1.5967 0.4963 4.2029 H 0 0 0 0 0 0 0.5906 2.4904 -1.9242 H 0 0 0 0 0 0 0.5595 3.4087 -0.4328 H 0 0 0 0 0 0 0.4696 -0.2874 -1.3599 H 0 0 0 0 0 0 -1.2041 -1.8732 -0.4344 H 0 0 0 0 0 0 -3.0820 1.3308 1.7297 H 0 0 0 0 0 0 -1.4125 2.9359 0.8403 H 0 0 0 0 0 0 1.8484 -0.0629 4.3015 H 0 0 0 0 0 0 1.9878 -0.9748 2.8112 H 0 0 0 0 0 0 4.3117 -1.5604 3.2821 H 0 0 0 0 0 0 3.3155 -2.0190 4.6339 H 0 0 0 0 0 0 3.9996 -0.0327 5.9219 H 0 0 0 0 0 0 5.7339 0.7350 3.5128 H 0 0 0 0 0 0 5.5762 1.6242 5.0009 H 0 0 0 0 0 0 4.2184 2.6108 3.1698 H 0 0 0 0 0 0 3.2084 2.1323 4.5255 H 0 0 0 0 0 0 5.3799 -1.0017 7.4740 H 0 0 0 0 0 0 6.8268 -1.8726 7.0136 H 0 0 0 0 0 0 3.0394 0.8758 2.8136 N 0 3 0 0 0 0 3.7021 0.5615 2.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 60 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04001514 > 11_S_60_13_7_12 > -9.5712 > 9.5631e-05 > 1 > 11_S_60_13_7_12 $$$$ ZINC04001519 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.5513 1.8535 11.5072 C 0 0 0 0 0 0 1.1313 1.8378 11.4641 O 0 0 0 0 0 0 0.5195 1.0992 10.4774 C 0 0 0 0 0 0 -0.8735 0.9209 10.5854 C 0 0 0 0 0 0 -1.5859 0.1941 9.6133 C 0 0 0 0 0 0 -0.9097 -0.3456 8.4987 C 0 0 0 0 0 0 0.4878 -0.1913 8.3941 C 0 0 0 0 0 0 1.1990 0.5245 9.3759 C 0 0 0 0 0 0 -1.6798 -1.0747 7.4104 C 0 0 0 0 0 0 -2.7804 -0.2772 6.8836 N 0 0 0 0 0 0 -2.8799 1.0012 6.4711 C 0 0 0 0 0 0 -4.1198 1.2605 6.0617 N 0 0 0 0 0 0 -4.7817 0.0642 6.2177 N 0 0 0 0 0 0 -3.9929 -0.8505 6.6971 N 0 0 0 0 0 0 -1.7594 2.0171 6.4967 C 0 0 1 0 0 0 -1.4455 2.0883 7.5377 H 0 0 0 0 0 0 -0.5339 1.6777 5.6416 C 0 0 0 0 0 0 -0.6412 0.8248 4.5185 C 0 0 0 0 0 0 0.4830 0.5010 3.7399 C 0 0 0 0 0 0 1.7379 1.0485 4.0909 C 0 0 0 0 0 0 1.8547 1.9060 5.2003 C 0 0 0 0 0 0 0.7218 2.2294 5.9851 C 0 0 0 0 0 0 0.7643 3.0702 7.0759 O 0 0 0 0 0 0 2.0357 3.5100 7.5407 C 0 0 0 0 0 0 0.2696 -0.3401 2.6733 O 0 0 0 0 0 0 1.3854 -0.7149 1.8763 C 0 0 0 0 0 0 -2.3800 3.6554 4.6627 C 0 0 0 0 0 0 -3.3456 4.8092 4.3515 C 0 0 0 0 0 0 -3.0731 6.0441 5.2352 C 0 0 0 0 0 0 -3.0640 5.6239 6.7203 C 0 0 0 0 0 0 -2.1078 4.4500 6.9816 C 0 0 0 0 0 0 -4.1594 7.0983 5.0009 C 0 0 0 0 0 0 -5.3240 6.8404 5.2667 O 0 0 0 0 0 0 -3.8101 8.2796 4.5117 N 0 0 0 0 0 0 2.9611 0.8442 11.5693 H 0 0 0 0 0 0 2.9706 2.3614 10.6381 H 0 0 0 0 0 0 2.8782 2.3959 12.3945 H 0 0 0 0 0 0 -1.3951 1.3364 11.4365 H 0 0 0 0 0 0 -2.6527 0.0573 9.7319 H 0 0 0 0 0 0 1.0280 -0.6150 7.5585 H 0 0 0 0 0 0 2.2678 0.6234 9.2603 H 0 0 0 0 0 0 -2.0733 -2.0059 7.8228 H 0 0 0 0 0 0 -1.0241 -1.3483 6.5828 H 0 0 0 0 0 0 -1.5901 0.3950 4.2270 H 0 0 0 0 0 0 2.6288 0.8284 3.5210 H 0 0 0 0 0 0 2.8338 2.3042 5.4227 H 0 0 0 0 0 0 1.9057 4.0813 8.4601 H 0 0 0 0 0 0 2.6940 2.6707 7.7692 H 0 0 0 0 0 0 2.5225 4.1614 6.8136 H 0 0 0 0 0 0 2.1377 -1.2427 2.4642 H 0 0 0 0 0 0 1.8435 0.1515 1.3973 H 0 0 0 0 0 0 1.0537 -1.3893 1.0866 H 0 0 0 0 0 0 -1.3635 3.9384 4.3821 H 0 0 0 0 0 0 -2.6535 2.7955 4.0485 H 0 0 0 0 0 0 -4.3745 4.4666 4.4874 H 0 0 0 0 0 0 -3.2637 5.0833 3.2979 H 0 0 0 0 0 0 -2.0994 6.4632 4.9755 H 0 0 0 0 0 0 -4.0714 5.3481 7.0410 H 0 0 0 0 0 0 -2.7800 6.4754 7.3419 H 0 0 0 0 0 0 -2.1779 4.1652 8.0331 H 0 0 0 0 0 0 -1.0787 4.7673 6.8078 H 0 0 0 0 0 0 -2.8579 8.5141 4.2836 H 0 0 0 0 0 0 -4.5504 8.9524 4.3679 H 0 0 0 0 0 0 -2.4370 3.2945 6.1068 N 0 3 0 0 0 0 -3.4130 3.0616 6.2751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 14 1 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 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 64 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC04001519 > 15_R_64_11_17_16 > -18.1712 > 9.03888e-05 > 1 > 15_R_64_11_17_16 $$$$ ZINC04001527 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3536 9.9136 0.6921 C 0 0 0 0 0 0 0.3465 8.5927 0.4434 C 0 0 0 0 0 0 0.1529 7.5141 1.3327 C 0 0 0 0 0 0 0.8044 6.2858 1.1052 C 0 0 0 0 0 0 1.6521 6.1448 -0.0107 C 0 0 0 0 0 0 1.8437 7.2136 -0.9082 C 0 0 0 0 0 0 1.1908 8.4407 -0.6773 C 0 0 0 0 0 0 2.4291 4.5655 -0.3324 S 0 0 0 0 0 0 2.5658 3.8334 0.9314 O 0 0 0 0 0 0 3.6101 4.7691 -1.1856 O 0 0 0 0 0 0 1.2231 3.6516 -1.3500 C 0 0 0 0 0 0 1.3585 2.2032 -1.2557 N 0 0 0 0 0 0 2.3837 1.3189 -1.2357 C 0 0 0 0 0 0 1.9119 0.0736 -1.2308 N 0 0 0 0 0 0 0.5476 0.2221 -1.2549 N 0 0 0 0 0 0 0.2155 1.4752 -1.2895 N 0 0 0 0 0 0 3.8708 1.6077 -1.3041 C 0 0 1 0 0 0 4.0385 2.5335 -1.8474 H 0 0 0 0 0 0 4.5532 1.6947 0.0631 C 0 0 0 0 0 0 4.1849 0.8392 1.1300 C 0 0 0 0 0 0 4.8516 0.9196 2.3672 C 0 0 0 0 0 0 5.8888 1.8520 2.5512 C 0 0 0 0 0 0 6.2587 2.7087 1.4985 C 0 0 0 0 0 0 5.5952 2.6301 0.2596 C 0 0 0 0 0 0 5.7710 0.0059 -1.8671 C 0 0 0 0 0 0 6.1103 -1.2578 -2.6751 C 0 0 0 0 0 0 5.9039 -1.0623 -4.1890 C 0 0 0 0 0 0 4.4782 -0.5342 -4.4380 C 0 0 0 0 0 0 4.1856 0.7260 -3.6113 C 0 0 0 0 0 0 6.0997 -2.3963 -4.9163 C 0 0 0 0 0 0 5.3616 -3.3382 -4.6683 O 0 0 0 0 0 0 7.0744 -2.5020 -5.8083 N 0 0 0 0 0 0 -0.4977 10.0846 1.7596 H 0 0 0 0 0 0 0.2291 10.7468 0.2976 H 0 0 0 0 0 0 -1.3315 9.9210 0.2098 H 0 0 0 0 0 0 -0.4926 7.6269 2.1931 H 0 0 0 0 0 0 0.6627 5.4587 1.7868 H 0 0 0 0 0 0 2.4950 7.0962 -1.7622 H 0 0 0 0 0 0 1.3417 9.2661 -1.3595 H 0 0 0 0 0 0 1.2917 3.9869 -2.3823 H 0 0 0 0 0 0 0.2362 3.9275 -0.9756 H 0 0 0 0 0 0 3.3880 0.1156 1.0271 H 0 0 0 0 0 0 4.5618 0.2717 3.1833 H 0 0 0 0 0 0 6.3924 1.9188 3.5059 H 0 0 0 0 0 0 7.0457 3.4349 1.6496 H 0 0 0 0 0 0 5.8861 3.3116 -0.5281 H 0 0 0 0 0 0 6.4880 0.7995 -2.0849 H 0 0 0 0 0 0 5.8955 -0.2521 -0.8147 H 0 0 0 0 0 0 5.4973 -2.0887 -2.3171 H 0 0 0 0 0 0 7.1436 -1.5511 -2.4791 H 0 0 0 0 0 0 6.6286 -0.3363 -4.5616 H 0 0 0 0 0 0 3.7403 -1.3043 -4.1992 H 0 0 0 0 0 0 4.3459 -0.3182 -5.5000 H 0 0 0 0 0 0 3.1597 1.0399 -3.8120 H 0 0 0 0 0 0 4.8312 1.5430 -3.9393 H 0 0 0 0 0 0 7.6979 -1.7422 -6.0267 H 0 0 0 0 0 0 7.1778 -3.3956 -6.2690 H 0 0 0 0 0 0 4.3850 0.4827 -2.1541 N 0 3 0 0 0 0 3.7554 -0.2736 -1.8964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 58 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04001527 > 17_R_58_13_19_18 > -32.4922 > 8.37364e-05 > 1 > 17_R_58_13_19_18 $$$$ ZINC04001531 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3422 9.9032 0.7364 C 0 0 0 0 0 0 0.3549 8.5830 0.4759 C 0 0 0 0 0 0 0.1682 7.5007 1.3622 C 0 0 0 0 0 0 0.8170 6.2731 1.1240 C 0 0 0 0 0 0 1.6553 6.1365 0.0005 C 0 0 0 0 0 0 1.8399 7.2089 -0.8941 C 0 0 0 0 0 0 1.1896 8.4354 -0.6525 C 0 0 0 0 0 0 2.4293 4.5584 -0.3342 S 0 0 0 0 0 0 2.5767 3.8194 0.9247 O 0 0 0 0 0 0 3.6052 4.7642 -1.1939 O 0 0 0 0 0 0 1.2172 3.6482 -1.3482 C 0 0 0 0 0 0 1.3582 2.1996 -1.2650 N 0 0 0 0 0 0 2.3864 1.3184 -1.2568 C 0 0 0 0 0 0 1.9190 0.0717 -1.2507 N 0 0 0 0 0 0 0.5541 0.2157 -1.2647 N 0 0 0 0 0 0 0.2176 1.4678 -1.2926 N 0 0 0 0 0 0 3.8726 1.6111 -1.3298 C 0 0 1 0 0 0 4.0353 2.5340 -1.8799 H 0 0 0 0 0 0 4.5542 1.7128 0.0392 C 0 0 0 0 0 0 4.1779 0.8764 1.1193 C 0 0 0 0 0 0 4.8297 0.9851 2.3636 C 0 0 0 0 0 0 5.8597 1.9255 2.5438 C 0 0 0 0 0 0 6.2407 2.7587 1.4770 C 0 0 0 0 0 0 5.5934 2.6533 0.2303 C 0 0 0 0 0 0 6.4867 2.0244 3.7373 F 0 0 0 0 0 0 5.7702 0.0003 -1.8790 C 0 0 0 0 0 0 6.1061 -1.2692 -2.6791 C 0 0 0 0 0 0 5.9065 -1.0807 -4.1951 C 0 0 0 0 0 0 4.4854 -0.5441 -4.4531 C 0 0 0 0 0 0 4.1965 0.7212 -3.6330 C 0 0 0 0 0 0 6.0950 -2.4207 -4.9135 C 0 0 0 0 0 0 5.3501 -3.3557 -4.6602 O 0 0 0 0 0 0 7.0705 -2.5389 -5.8030 N 0 0 0 0 0 0 -0.4759 10.0702 1.8059 H 0 0 0 0 0 0 0.2370 10.7378 0.3395 H 0 0 0 0 0 0 -1.3247 9.9129 0.2635 H 0 0 0 0 0 0 -0.4699 7.6104 2.2286 H 0 0 0 0 0 0 0.6804 5.4434 1.8036 H 0 0 0 0 0 0 2.4839 7.0951 -1.7540 H 0 0 0 0 0 0 1.3352 9.2637 -1.3323 H 0 0 0 0 0 0 1.2760 3.9909 -2.3788 H 0 0 0 0 0 0 0.2325 3.9187 -0.9640 H 0 0 0 0 0 0 3.3837 0.1490 1.0236 H 0 0 0 0 0 0 4.5382 0.3536 3.1912 H 0 0 0 0 0 0 7.0261 3.4858 1.6276 H 0 0 0 0 0 0 5.8924 3.3215 -0.5654 H 0 0 0 0 0 0 6.4923 0.7890 -2.0984 H 0 0 0 0 0 0 5.8883 -0.2525 -0.8247 H 0 0 0 0 0 0 5.4875 -2.0951 -2.3192 H 0 0 0 0 0 0 7.1371 -1.5670 -2.4779 H 0 0 0 0 0 0 6.6379 -0.3624 -4.5694 H 0 0 0 0 0 0 3.7413 -1.3084 -4.2151 H 0 0 0 0 0 0 4.3599 -0.3317 -5.5167 H 0 0 0 0 0 0 3.1730 1.0399 -3.8389 H 0 0 0 0 0 0 4.8480 1.5333 -3.9617 H 0 0 0 0 0 0 7.6997 -1.7851 -6.0259 H 0 0 0 0 0 0 7.1687 -3.4363 -6.2575 H 0 0 0 0 0 0 4.3880 0.4820 -2.1741 N 0 3 0 0 0 0 3.7538 -0.2719 -1.9196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 58 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 31 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 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04001531 > 17_R_58_13_19_18 > -31.048 > 8.15346e-05 > 1 > 17_R_58_13_19_18 $$$$ ZINC04001541 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.8708 -2.1325 -5.2062 C 0 0 0 0 0 0 -1.7753 -2.7173 -3.8111 C 0 0 0 0 0 0 -0.6351 -3.4451 -3.4173 C 0 0 0 0 0 0 -0.5522 -3.9815 -2.1191 C 0 0 0 0 0 0 -1.6131 -3.8014 -1.2035 C 0 0 0 0 0 0 -2.7579 -3.0724 -1.6057 C 0 0 0 0 0 0 -2.8346 -2.5319 -2.9024 C 0 0 0 0 0 0 -1.5066 -4.3973 0.2004 C 0 0 1 0 0 0 -0.4470 -4.5329 0.4250 H 0 0 0 0 0 0 -2.0969 -3.5029 1.2618 C 0 0 0 0 0 0 -3.1763 -3.7892 1.9837 N 0 0 0 0 0 0 -3.3273 -2.6890 2.7999 N 0 0 0 0 0 0 -2.4031 -1.8020 2.5727 N 0 0 0 0 0 0 -1.6129 -2.2949 1.5910 N 0 0 0 0 0 0 -0.4870 -1.5233 1.0949 C 0 0 0 0 0 0 -0.9404 -0.3272 0.2435 C 0 0 0 0 0 0 0.2400 0.3651 -0.4061 C 0 0 0 0 0 0 1.0210 1.2707 0.3357 C 0 0 0 0 0 0 2.1335 1.8931 -0.2583 C 0 0 0 0 0 0 2.4782 1.6211 -1.6055 C 0 0 0 0 0 0 1.6877 0.7210 -2.3569 C 0 0 0 0 0 0 0.5720 0.0930 -1.7488 C 0 0 0 0 0 0 2.0669 0.4957 -3.6633 O 0 0 0 0 0 0 1.1511 -0.1535 -4.5295 C 0 0 0 0 0 0 3.5574 2.1913 -2.2476 O 0 0 0 0 0 0 4.3260 3.1618 -1.5525 C 0 0 0 0 0 0 -1.5481 -6.5923 1.3698 C 0 0 0 0 0 0 -2.4381 -7.7828 1.7547 C 0 0 0 0 0 0 -2.8801 -8.5910 0.5192 C 0 0 0 0 0 0 -3.5308 -7.6379 -0.5027 C 0 0 0 0 0 0 -2.6351 -6.4343 -0.8386 C 0 0 0 0 0 0 -3.8863 -9.6682 0.9371 C 0 0 0 0 0 0 -4.9397 -9.3428 1.4643 O 0 0 0 0 0 0 -3.5913 -10.9413 0.7160 N 0 0 0 0 0 0 -2.7054 -2.5779 -5.7488 H 0 0 0 0 0 0 -2.0327 -1.0551 -5.1576 H 0 0 0 0 0 0 -0.9616 -2.3108 -5.7814 H 0 0 0 0 0 0 0.1829 -3.5900 -4.1107 H 0 0 0 0 0 0 0.3394 -4.5280 -1.8433 H 0 0 0 0 0 0 -3.5909 -2.9109 -0.9335 H 0 0 0 0 0 0 -3.7110 -1.9720 -3.2020 H 0 0 0 0 0 0 0.1639 -2.1713 0.5090 H 0 0 0 0 0 0 0.1018 -1.1784 1.9466 H 0 0 0 0 0 0 -1.4830 0.3923 0.8596 H 0 0 0 0 0 0 -1.6371 -0.6469 -0.5319 H 0 0 0 0 0 0 0.7756 1.4941 1.3644 H 0 0 0 0 0 0 2.7103 2.5792 0.3425 H 0 0 0 0 0 0 -0.0373 -0.6045 -2.3024 H 0 0 0 0 0 0 1.5318 -0.1128 -5.5500 H 0 0 0 0 0 0 1.0368 -1.2037 -4.2629 H 0 0 0 0 0 0 0.1747 0.3330 -4.5218 H 0 0 0 0 0 0 3.7157 4.0146 -1.2522 H 0 0 0 0 0 0 4.8091 2.7332 -0.6736 H 0 0 0 0 0 0 5.1113 3.5351 -2.2098 H 0 0 0 0 0 0 -0.6076 -6.9517 0.9477 H 0 0 0 0 0 0 -1.2940 -6.0392 2.2764 H 0 0 0 0 0 0 -3.3112 -7.4207 2.3037 H 0 0 0 0 0 0 -1.9036 -8.4342 2.4492 H 0 0 0 0 0 0 -2.0080 -9.0655 0.0661 H 0 0 0 0 0 0 -4.4892 -7.2766 -0.1215 H 0 0 0 0 0 0 -3.7679 -8.1854 -1.4171 H 0 0 0 0 0 0 -3.2021 -5.7926 -1.5141 H 0 0 0 0 0 0 -1.7482 -6.7635 -1.3832 H 0 0 0 0 0 0 -2.7314 -11.2352 0.2824 H 0 0 0 0 0 0 -4.2769 -11.6261 1.0039 H 0 0 0 0 0 0 -2.2304 -5.6972 0.3943 N 0 3 0 0 0 0 -3.0872 -5.3942 0.8529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 66 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 66 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 31 66 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04001541 > 8_S_66_10_5_9 > 0.641769 > 8.2738e-05 > 1 > 8_S_66_10_5_9 $$$$ ZINC04001668 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8181 8.4100 -3.3309 C 0 0 0 0 0 0 -0.5684 6.8952 -3.2817 C 0 0 0 0 0 0 0.5131 6.5315 -2.2527 C 0 0 0 0 0 0 -1.8540 6.1194 -3.0268 C 0 0 0 0 0 0 -2.3021 5.1576 -3.9570 C 0 0 0 0 0 0 -3.4633 4.4027 -3.6986 C 0 0 0 0 0 0 -4.1823 4.5958 -2.5011 C 0 0 0 0 0 0 -3.7634 5.5911 -1.5938 C 0 0 0 0 0 0 -2.6005 6.3404 -1.8501 C 0 0 0 0 0 0 -5.2324 3.8064 -2.2190 N 0 0 0 0 0 0 -5.4631 2.8423 -0.8034 S 0 0 0 0 0 0 -6.6060 1.9756 -1.1247 O 0 0 0 0 0 0 -5.5004 3.7724 0.3337 O 0 0 0 0 0 0 -3.9708 1.8446 -0.7147 C 0 0 0 0 0 0 -4.0486 0.4450 -0.8593 C 0 0 0 0 0 0 -2.8716 -0.3313 -0.8163 C 0 0 0 0 0 0 -1.6180 0.2973 -0.6584 C 0 0 0 0 0 0 -1.5390 1.7060 -0.5319 C 0 0 0 0 0 0 -2.7248 2.4701 -0.5267 C 0 0 0 0 0 0 -0.2113 2.3844 -0.4347 C 0 0 0 0 0 0 -0.1399 3.6135 -0.4325 O 0 0 0 0 0 0 0.9900 1.4926 -0.3891 C 0 0 0 0 0 0 0.7656 0.1592 -0.5095 C 0 0 0 0 0 0 -0.4874 -0.4295 -0.6374 N 0 0 0 0 0 0 -0.5550 -1.4349 -0.7398 H 0 0 0 0 0 0 2.3975 1.9182 -0.3100 C 0 0 0 0 0 0 3.3082 1.2755 -0.8427 O 0 0 0 0 0 0 2.6791 3.0761 0.3460 N 0 0 0 0 0 0 2.0902 3.4478 1.6479 C 0 0 0 0 0 0 1.8487 4.9672 1.7598 C 0 0 0 0 0 0 3.1247 5.7711 1.4595 C 0 0 0 0 0 0 3.6907 5.3358 0.0976 C 0 0 0 0 0 0 3.9146 3.8146 0.0342 C 0 0 0 0 0 0 2.8383 7.2781 1.4775 C 0 0 0 0 0 0 2.1115 7.7986 0.6409 O 0 0 0 0 0 0 3.4077 8.0076 2.4277 N 0 0 0 0 0 0 0.0971 8.9494 -3.5760 H 0 0 0 0 0 0 -1.5614 8.6592 -4.0888 H 0 0 0 0 0 0 -1.1762 8.7920 -2.3748 H 0 0 0 0 0 0 -0.1911 6.6011 -4.2621 H 0 0 0 0 0 0 0.7297 5.4633 -2.2724 H 0 0 0 0 0 0 1.4458 7.0596 -2.4513 H 0 0 0 0 0 0 0.2077 6.7830 -1.2363 H 0 0 0 0 0 0 -1.7451 4.9796 -4.8651 H 0 0 0 0 0 0 -3.7707 3.6525 -4.4120 H 0 0 0 0 0 0 -4.3112 5.7664 -0.6788 H 0 0 0 0 0 0 -2.2724 7.0731 -1.1273 H 0 0 0 0 0 0 -5.6873 3.3934 -3.0156 H 0 0 0 0 0 0 -5.0112 -0.0258 -0.9977 H 0 0 0 0 0 0 -2.9410 -1.4044 -0.9198 H 0 0 0 0 0 0 -2.6795 3.5414 -0.4064 H 0 0 0 0 0 0 1.5768 -0.5580 -0.5204 H 0 0 0 0 0 0 1.1681 2.9128 1.8707 H 0 0 0 0 0 0 2.7904 3.1387 2.4251 H 0 0 0 0 0 0 1.4824 5.2086 2.7583 H 0 0 0 0 0 0 1.0580 5.2696 1.0716 H 0 0 0 0 0 0 3.8660 5.5422 2.2261 H 0 0 0 0 0 0 4.6278 5.8565 -0.1029 H 0 0 0 0 0 0 3.0042 5.6282 -0.6995 H 0 0 0 0 0 0 4.6937 3.5126 0.7352 H 0 0 0 0 0 0 4.2866 3.5674 -0.9624 H 0 0 0 0 0 0 4.0056 7.5859 3.1181 H 0 0 0 0 0 0 3.2120 8.9961 2.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC04001668 > -1.70215 > 0.000127446 > 1 $$$$ ZINC04001668 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.3493 7.1099 -6.6031 C 0 0 0 0 0 0 -1.9536 5.7139 -6.0998 C 0 0 0 0 0 0 -0.5392 5.7050 -5.5005 C 0 0 0 0 0 0 -2.9764 5.1653 -5.1146 C 0 0 0 0 0 0 -3.6964 3.9909 -5.4188 C 0 0 0 0 0 0 -4.6307 3.4706 -4.5022 C 0 0 0 0 0 0 -4.8505 4.1136 -3.2665 C 0 0 0 0 0 0 -4.1499 5.3029 -2.9735 C 0 0 0 0 0 0 -3.2147 5.8212 -3.8882 C 0 0 0 0 0 0 -5.7245 3.5817 -2.3946 N 0 0 0 0 0 0 -5.5744 3.4364 -0.6854 S 0 0 0 0 0 0 -6.5502 2.4023 -0.3134 O 0 0 0 0 0 0 -5.6493 4.8013 -0.1455 O 0 0 0 0 0 0 -3.9122 2.7834 -0.4794 C 0 0 0 0 0 0 -3.7019 1.3919 -0.4663 C 0 0 0 0 0 0 -2.3897 0.8850 -0.3455 C 0 0 0 0 0 0 -1.2812 1.7510 -0.2445 C 0 0 0 0 0 0 -1.5066 3.1552 -0.2534 C 0 0 0 0 0 0 -2.8211 3.6646 -0.3626 C 0 0 0 0 0 0 -0.3976 4.0279 -0.1643 C 0 0 0 0 0 0 -0.5883 5.3856 -0.2175 O 0 0 0 0 0 0 0.8944 3.4703 -0.0305 C 0 0 0 0 0 0 1.0067 2.0653 -0.0659 C 0 0 0 0 0 0 -0.0439 1.2270 -0.1537 N 0 0 0 0 0 0 0.2152 5.8492 -0.4273 H 0 0 0 0 0 0 2.1270 4.3298 0.0598 C 0 0 0 0 0 0 2.2378 5.2607 -0.7396 O 0 0 0 0 0 0 3.0606 4.0562 1.0079 N 0 0 0 0 0 0 2.8273 3.2505 2.2221 C 0 0 0 0 0 0 3.0700 4.0801 3.4974 C 0 0 0 0 0 0 4.4597 4.7411 3.5040 C 0 0 0 0 0 0 4.6444 5.5515 2.2098 C 0 0 0 0 0 0 4.3930 4.6828 0.9653 C 0 0 0 0 0 0 4.6328 5.6368 4.7368 C 0 0 0 0 0 0 3.8854 6.5843 4.9404 O 0 0 0 0 0 0 5.6172 5.3552 5.5799 N 0 0 0 0 0 0 -1.6439 7.4727 -7.3510 H 0 0 0 0 0 0 -3.3374 7.0920 -7.0642 H 0 0 0 0 0 0 -2.3753 7.8393 -5.7933 H 0 0 0 0 0 0 -1.9391 5.0521 -6.9671 H 0 0 0 0 0 0 -0.2548 4.6997 -5.1879 H 0 0 0 0 0 0 0.1987 6.0445 -6.2276 H 0 0 0 0 0 0 -0.4655 6.3545 -4.6279 H 0 0 0 0 0 0 -3.5315 3.4778 -6.3548 H 0 0 0 0 0 0 -5.1613 2.5641 -4.7537 H 0 0 0 0 0 0 -4.3190 5.8305 -2.0462 H 0 0 0 0 0 0 -2.6790 6.7255 -3.6393 H 0 0 0 0 0 0 -6.3493 2.8878 -2.7666 H 0 0 0 0 0 0 -4.5477 0.7244 -0.5522 H 0 0 0 0 0 0 -2.2194 -0.1805 -0.3377 H 0 0 0 0 0 0 -3.0007 4.7298 -0.3686 H 0 0 0 0 0 0 1.9755 1.5899 -0.0103 H 0 0 0 0 0 0 1.8152 2.8535 2.2885 H 0 0 0 0 0 0 3.4945 2.3881 2.2020 H 0 0 0 0 0 0 2.9541 3.4466 4.3780 H 0 0 0 0 0 0 2.2968 4.8476 3.5756 H 0 0 0 0 0 0 5.2149 3.9544 3.5291 H 0 0 0 0 0 0 5.6505 5.9713 2.1709 H 0 0 0 0 0 0 3.9600 6.4026 2.1996 H 0 0 0 0 0 0 5.1405 3.8909 0.9106 H 0 0 0 0 0 0 4.5445 5.2869 0.0686 H 0 0 0 0 0 0 6.2362 4.5788 5.4185 H 0 0 0 0 0 0 5.7188 5.9525 6.3855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 52 1 0 0 0 23 24 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC04001668 > -26.8206 > 8.95786e-05 > 1 $$$$ ZINC04001743 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.4442 1.2115 -6.3847 C 0 0 0 0 0 0 5.6393 0.2963 -5.6774 C 0 0 0 0 0 0 4.6633 0.7571 -4.7703 C 0 0 0 0 0 0 4.4821 2.1459 -4.6020 C 0 0 0 0 0 0 5.2893 3.0607 -5.3031 C 0 0 0 0 0 0 6.2865 2.6031 -6.1988 C 0 0 0 0 0 0 7.1700 3.5497 -6.9401 C 0 0 0 0 0 0 7.9998 3.2031 -7.7804 O 0 0 0 0 0 0 6.9744 4.8182 -6.5685 O 0 0 0 0 0 0 7.7533 5.8707 -7.1272 C 0 0 0 0 0 0 7.4515 7.1659 -6.3666 C 0 0 0 0 0 0 7.7735 8.2552 -6.8334 O 0 0 0 0 0 0 6.8289 7.0394 -5.1902 N 0 0 0 0 0 0 6.3785 8.1059 -4.3164 C 0 0 0 0 0 0 5.0623 7.6557 -3.6705 C 0 0 2 0 0 0 4.2762 7.6017 -4.4262 H 0 0 0 0 0 0 4.5854 8.5268 -2.5128 C 0 0 0 0 0 0 3.7219 7.5510 -1.7430 C 0 0 0 0 0 0 4.5084 6.2498 -1.8820 C 0 0 0 0 0 0 5.2137 6.3479 -3.1171 O 0 0 0 0 0 0 3.9282 -0.1376 -4.0871 N 0 0 0 0 0 0 3.1628 0.0258 -2.5510 S 0 0 0 0 0 0 2.9493 -1.3542 -2.0944 O 0 0 0 0 0 0 2.0411 0.9547 -2.7524 O 0 0 0 0 0 0 4.4177 0.7960 -1.5335 C 0 0 0 0 0 0 4.2599 2.1289 -1.1059 C 0 0 0 0 0 0 5.2662 2.7321 -0.3260 C 0 0 0 0 0 0 6.4214 2.0054 0.0240 C 0 0 0 0 0 0 6.5821 0.6673 -0.4281 C 0 0 0 0 0 0 5.5689 0.0622 -1.1949 C 0 0 0 0 0 0 7.7113 -0.0588 -0.1266 O 0 0 0 0 0 0 8.8093 0.7230 0.3314 C 0 0 0 0 0 0 8.3198 1.7268 1.3870 C 0 0 0 0 0 0 7.3806 2.6186 0.7959 O 0 0 0 0 0 0 7.1945 0.8390 -7.0685 H 0 0 0 0 0 0 5.7910 -0.7622 -5.8324 H 0 0 0 0 0 0 3.7200 2.5292 -3.9397 H 0 0 0 0 0 0 5.1239 4.1162 -5.1402 H 0 0 0 0 0 0 8.8207 5.6578 -7.0454 H 0 0 0 0 0 0 7.5141 6.0015 -8.1837 H 0 0 0 0 0 0 6.5853 6.1036 -4.8942 H 0 0 0 0 0 0 7.1443 8.2798 -3.5599 H 0 0 0 0 0 0 6.2379 9.0414 -4.8613 H 0 0 0 0 0 0 5.4272 8.8466 -1.8969 H 0 0 0 0 0 0 4.0442 9.4140 -2.8429 H 0 0 0 0 0 0 3.5608 7.8423 -0.7047 H 0 0 0 0 0 0 2.7479 7.4520 -2.2246 H 0 0 0 0 0 0 5.2362 6.1546 -1.0752 H 0 0 0 0 0 0 3.8635 5.3707 -1.8604 H 0 0 0 0 0 0 3.9921 -1.0968 -4.3850 H 0 0 0 0 0 0 3.3704 2.6785 -1.3779 H 0 0 0 0 0 0 5.1523 3.7513 0.0123 H 0 0 0 0 0 0 5.6734 -0.9563 -1.5381 H 0 0 0 0 0 0 9.5617 0.0594 0.7578 H 0 0 0 0 0 0 9.2731 1.2398 -0.5100 H 0 0 0 0 0 0 7.8601 1.2096 2.2305 H 0 0 0 0 0 0 9.1568 2.3045 1.7793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04001743 > 15_S_20_14_17_16 > -24.0643 > 7.68368e-05 > 1 > 15_S_20_14_17_16 $$$$ ZINC04003613 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.6654 7.1710 -11.6797 C 0 0 0 0 0 0 -0.3879 7.6983 -10.3917 O 0 0 0 0 0 0 -0.3260 6.8170 -9.3332 C 0 0 0 0 0 0 -0.0450 7.3609 -8.0639 C 0 0 0 0 0 0 0.0374 6.5340 -6.9268 C 0 0 0 0 0 0 -0.1634 5.1444 -7.0450 C 0 0 0 0 0 0 -0.4426 4.5903 -8.3098 C 0 0 0 0 0 0 -0.5246 5.4178 -9.4469 C 0 0 0 0 0 0 -0.0712 4.2503 -5.8152 C 0 0 0 0 0 0 -1.1420 4.3722 -4.8172 N 0 0 0 0 0 0 -2.3767 4.8972 -4.9155 C 0 0 0 0 0 0 -2.8760 5.3098 -5.9580 O 0 0 0 0 0 0 -3.2215 4.9547 -3.6339 C 0 0 0 0 0 0 -3.6557 3.5495 -3.1856 C 0 0 0 0 0 0 -4.4549 3.5806 -1.8676 C 0 0 0 0 0 0 -3.7506 4.3329 -0.8089 N 0 0 0 0 0 0 -3.3351 5.6973 -1.1933 C 0 0 0 0 0 0 -2.5069 5.7017 -2.4935 C 0 0 0 0 0 0 -2.8643 3.4737 0.4209 S 0 0 0 0 0 0 -3.6363 2.2680 0.7572 O 0 0 0 0 0 0 -2.5017 4.4482 1.4610 O 0 0 0 0 0 0 -1.3845 2.9873 -0.4559 C 0 0 0 0 0 0 -1.3812 1.7950 -1.2002 C 0 0 0 0 0 0 -0.3294 1.5507 -2.1040 C 0 0 0 0 0 0 0.7258 2.4809 -2.2648 C 0 0 0 0 0 0 0.7627 3.6061 -1.4059 C 0 0 0 0 0 0 -0.2847 3.8619 -0.4999 C 0 0 0 0 0 0 1.7172 2.3214 -3.3519 C 0 0 0 0 0 0 3.2810 2.7506 -4.6736 N 0 0 0 0 0 0 2.5652 1.7300 -5.1711 N 0 0 0 0 0 0 1.5446 1.4457 -4.3504 N 0 0 0 0 0 0 0.1020 6.4620 -11.9932 H 0 0 0 0 0 0 -1.6416 6.6850 -11.7087 H 0 0 0 0 0 0 -0.6799 7.9837 -12.4055 H 0 0 0 0 0 0 0.1085 8.4242 -7.9618 H 0 0 0 0 0 0 0.2521 6.9630 -5.9596 H 0 0 0 0 0 0 -0.5966 3.5257 -8.4064 H 0 0 0 0 0 0 -0.7421 4.9500 -10.3936 H 0 0 0 0 0 0 0.8796 4.4545 -5.3211 H 0 0 0 0 0 0 -0.0122 3.2060 -6.1253 H 0 0 0 0 0 0 -0.8692 4.0126 -3.9160 H 0 0 0 0 0 0 -4.1254 5.5161 -3.8752 H 0 0 0 0 0 0 -2.7854 2.9059 -3.0865 H 0 0 0 0 0 0 -4.2653 3.0913 -3.9660 H 0 0 0 0 0 0 -4.6715 2.5668 -1.5285 H 0 0 0 0 0 0 -5.4220 4.0545 -2.0386 H 0 0 0 0 0 0 -4.2312 6.3040 -1.3279 H 0 0 0 0 0 0 -2.7743 6.1622 -0.3815 H 0 0 0 0 0 0 -1.5274 5.2676 -2.3128 H 0 0 0 0 0 0 -2.3160 6.7320 -2.7972 H 0 0 0 0 0 0 -2.2235 1.1216 -1.1434 H 0 0 0 0 0 0 -0.3593 0.6733 -2.7345 H 0 0 0 0 0 0 1.5739 4.3144 -1.4973 H 0 0 0 0 0 0 -0.2901 4.7654 0.0917 H 0 0 0 0 0 0 2.7468 3.1615 -3.5147 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 31 2 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 M CHG 1 55 -1 M END > ZINC04003613 > -30.0964 > 0.000110449 > 1 $$$$ ZINC04004342 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.6515 7.1675 -1.0826 C 0 0 0 0 0 0 -1.6675 5.6574 -0.8405 C 0 0 0 0 0 0 -0.3444 5.2516 -0.5241 O 0 0 0 0 0 0 -0.0923 3.9249 -0.2310 C 0 0 0 0 0 0 -1.1094 2.9352 -0.2822 C 0 0 0 0 0 0 -0.8295 1.5893 0.0137 C 0 0 0 0 0 0 0.4735 1.2055 0.3659 C 0 0 0 0 0 0 1.4931 2.1715 0.4216 C 0 0 0 0 0 0 1.2307 3.5301 0.1293 C 0 0 0 0 0 0 2.3850 4.4534 0.2241 C 0 0 0 0 0 0 2.3115 5.7261 0.0535 N 0 0 0 0 0 0 3.4546 6.4415 0.1691 N 0 0 0 0 0 0 3.5239 7.7668 0.0063 C 0 0 0 0 0 0 2.5634 8.4980 -0.2582 O 0 0 0 0 0 0 4.8922 8.3391 0.1714 C 0 0 0 0 0 0 5.2179 9.6701 0.2776 C 0 0 0 0 0 0 6.6094 9.6487 0.3919 N 0 0 0 0 0 0 7.0768 8.3767 0.3402 N 0 0 0 0 0 0 6.0635 7.5874 0.1976 N 0 0 0 0 0 0 7.5192 10.7237 0.5751 C 0 0 0 0 0 0 8.8541 10.7615 0.0565 C 0 0 0 0 0 0 9.4244 11.8942 0.3653 N 0 0 0 0 0 0 8.4562 12.5953 1.1005 O 0 0 0 0 0 0 7.2752 11.8439 1.2104 N 0 0 0 0 0 0 9.5257 9.8063 -0.7193 N 0 0 0 0 0 0 4.3400 10.9012 0.3174 C 0 0 0 0 0 0 4.0437 11.0011 -2.1503 C 0 0 0 0 0 0 3.1360 11.3748 -3.3383 C 0 0 0 0 0 0 3.0674 12.8915 -3.5867 C 0 0 0 0 0 0 2.2417 13.6680 -2.5525 C 0 0 0 0 0 0 2.6680 13.4337 -1.0942 C 0 0 0 0 0 0 2.3160 12.0196 -0.5919 C 0 0 0 0 0 0 -1.3060 7.6983 -0.1954 H 0 0 0 0 0 0 -0.9848 7.4209 -1.9068 H 0 0 0 0 0 0 -2.6482 7.5337 -1.3290 H 0 0 0 0 0 0 -2.0208 5.1460 -1.7373 H 0 0 0 0 0 0 -2.3469 5.4249 -0.0188 H 0 0 0 0 0 0 -2.1257 3.1789 -0.5501 H 0 0 0 0 0 0 -1.6174 0.8506 -0.0310 H 0 0 0 0 0 0 0.6903 0.1711 0.5932 H 0 0 0 0 0 0 2.4882 1.8521 0.6962 H 0 0 0 0 0 0 3.3518 4.0042 0.4576 H 0 0 0 0 0 0 4.3035 5.9306 0.3732 H 0 0 0 0 0 0 9.1993 8.8527 -0.7810 H 0 0 0 0 0 0 10.5110 9.9464 -0.8991 H 0 0 0 0 0 0 3.7910 10.8845 1.2605 H 0 0 0 0 0 0 4.9230 11.8196 0.3294 H 0 0 0 0 0 0 4.9141 11.6595 -2.1341 H 0 0 0 0 0 0 4.4355 9.9977 -2.3250 H 0 0 0 0 0 0 2.1414 10.9348 -3.2497 H 0 0 0 0 0 0 3.5660 10.9257 -4.2357 H 0 0 0 0 0 0 2.6308 13.0672 -4.5720 H 0 0 0 0 0 0 4.0752 13.3068 -3.6422 H 0 0 0 0 0 0 1.1834 13.4288 -2.6728 H 0 0 0 0 0 0 2.3220 14.7333 -2.7782 H 0 0 0 0 0 0 2.1197 14.1524 -0.4821 H 0 0 0 0 0 0 3.7221 13.6723 -0.9449 H 0 0 0 0 0 0 1.3953 11.6764 -1.0668 H 0 0 0 0 0 0 2.0700 12.0642 0.4704 H 0 0 0 0 0 0 3.3777 10.9983 -0.8153 N 0 3 0 0 0 0 2.8679 10.1125 -0.7640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04004342 > 65.365 > 6.67482e-05 > 1 $$$$ ZINC04004628 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.1162 -4.8276 -5.1675 C 0 0 0 0 0 0 -0.2066 -4.4450 -4.8197 O 0 0 0 0 0 0 -1.2722 -5.1545 -5.3400 C 0 0 0 0 0 0 -1.0851 -6.2806 -6.1849 C 0 0 0 0 0 0 -2.1821 -6.9932 -6.7006 C 0 0 0 0 0 0 -3.4891 -6.5948 -6.3813 C 0 0 0 0 0 0 -3.6937 -5.4826 -5.5464 C 0 0 0 0 0 0 -2.6032 -4.7523 -5.0193 C 0 0 0 0 0 0 -2.9477 -3.6003 -4.1543 C 0 0 0 0 0 0 -2.0873 -2.7991 -3.6329 N 0 0 0 0 0 0 -2.5591 -1.7912 -2.8614 N 0 0 0 0 0 0 -1.7836 -0.8930 -2.2436 C 0 0 0 0 0 0 -0.5530 -0.8637 -2.3005 O 0 0 0 0 0 0 -2.5347 0.1154 -1.4416 C 0 0 0 0 0 0 -2.0250 1.2625 -0.8875 C 0 0 0 0 0 0 -3.1122 1.7991 -0.2009 N 0 0 0 0 0 0 -4.2117 1.0212 -0.3518 N 0 0 0 0 0 0 -3.8799 0.0128 -1.0905 N 0 0 0 0 0 0 -3.1550 2.9611 0.6116 C 0 0 0 0 0 0 -4.3179 3.7551 0.8736 C 0 0 0 0 0 0 -4.0079 4.7512 1.6591 N 0 0 0 0 0 0 -2.6352 4.6013 1.9121 O 0 0 0 0 0 0 -2.1266 3.4762 1.2442 N 0 0 0 0 0 0 -5.6239 3.5944 0.3928 N 0 0 0 0 0 0 -0.6518 1.8806 -0.9642 C 0 0 0 0 0 0 1.3464 2.5265 0.3515 C 0 0 0 0 0 0 1.9104 2.4784 1.7784 C 0 0 0 0 0 0 2.0904 1.0560 2.2786 C 0 0 0 0 0 0 2.8808 0.8168 3.4215 C 0 0 0 0 0 0 3.0301 -0.4921 3.9163 C 0 0 0 0 0 0 2.3883 -1.5664 3.2731 C 0 0 0 0 0 0 1.5967 -1.3338 2.1327 C 0 0 0 0 0 0 1.4424 -0.0248 1.6299 C 0 0 0 0 0 0 0.5991 0.1985 0.3826 C 0 0 0 0 0 0 1.8219 -4.1516 -4.6849 H 0 0 0 0 0 0 1.3433 -5.8379 -4.8248 H 0 0 0 0 0 0 1.2822 -4.7614 -6.2436 H 0 0 0 0 0 0 -0.1008 -6.6278 -6.4580 H 0 0 0 0 0 0 -2.0186 -7.8478 -7.3419 H 0 0 0 0 0 0 -4.3337 -7.1418 -6.7765 H 0 0 0 0 0 0 -4.7092 -5.1946 -5.3152 H 0 0 0 0 0 0 -4.0092 -3.4366 -3.9605 H 0 0 0 0 0 0 -3.5606 -1.7350 -2.7349 H 0 0 0 0 0 0 -5.9154 2.8044 -0.1651 H 0 0 0 0 0 0 -6.3527 4.2260 0.6973 H 0 0 0 0 0 0 -0.7696 2.9572 -1.0965 H 0 0 0 0 0 0 -0.1206 1.5537 -1.8592 H 0 0 0 0 0 0 2.1113 2.2310 -0.3699 H 0 0 0 0 0 0 1.0706 3.5559 0.1165 H 0 0 0 0 0 0 1.2435 2.9991 2.4681 H 0 0 0 0 0 0 2.8670 3.0028 1.8188 H 0 0 0 0 0 0 3.3759 1.6324 3.9310 H 0 0 0 0 0 0 3.6380 -0.6738 4.7921 H 0 0 0 0 0 0 2.5081 -2.5711 3.6552 H 0 0 0 0 0 0 1.1186 -2.1730 1.6457 H 0 0 0 0 0 0 -0.2769 -0.4493 0.4347 H 0 0 0 0 0 0 1.1830 -0.1152 -0.4849 H 0 0 0 0 0 0 0.1801 1.6168 0.2388 N 0 3 2 0 0 0 -0.3964 1.8218 1.0433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04004628 > 58_R_25_34_26_59 > 52.5884 > 9.42209e-05 > 1 > 58_R_25_34_26_59 $$$$ ZINC04013834 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.4137 -1.8090 7.5991 C 0 0 0 0 0 0 2.7623 -1.5046 6.3883 C 0 0 0 0 0 0 2.3609 -0.1805 6.1184 C 0 0 0 0 0 0 2.6050 0.8509 7.0515 C 0 0 0 0 0 0 3.2591 0.5347 8.2618 C 0 0 0 0 0 0 3.6621 -0.7880 8.5367 C 0 0 0 0 0 0 2.1889 2.2340 6.7706 C 0 0 0 0 0 0 2.3688 3.3824 7.5159 C 0 0 0 0 0 0 1.7857 4.3981 6.7859 N 0 0 0 0 0 0 1.2761 3.8851 5.6580 C 0 0 0 0 0 0 1.4942 2.5743 5.5990 N 0 0 0 0 0 0 0.4386 4.8436 4.4409 S 0 0 0 0 0 0 0.0208 3.4962 3.2911 C 0 0 0 0 0 0 -0.7382 3.9226 2.0283 C 0 0 0 0 0 0 -1.0178 5.1105 1.8652 O 0 0 0 0 0 0 -1.0819 2.9788 1.1194 N 0 0 0 0 0 0 -0.7548 1.5494 1.2032 C 0 0 0 0 0 0 0.1863 1.1506 0.0510 C 0 0 0 0 0 0 -0.3592 1.5573 -1.2573 N 0 0 0 0 0 0 -0.8262 2.9555 -1.3359 C 0 0 0 0 0 0 -1.7399 3.3155 -0.1489 C 0 0 0 0 0 0 -1.0720 0.3622 -2.2934 S 0 0 0 0 0 0 -1.2797 0.9906 -3.6059 O 0 0 0 0 0 0 -0.2671 -0.8614 -2.1643 O 0 0 0 0 0 0 -2.6739 0.0686 -1.5453 C 0 0 0 0 0 0 -2.8172 -0.9442 -0.5764 C 0 0 0 0 0 0 -4.0743 -1.1643 0.0220 C 0 0 0 0 0 0 -5.1809 -0.3761 -0.3554 C 0 0 0 0 0 0 -5.0359 0.6284 -1.3343 C 0 0 0 0 0 0 -3.7798 0.8498 -1.9343 C 0 0 0 0 0 0 1.6841 5.7674 7.0731 N 0 0 0 0 0 0 3.7227 -2.8240 7.8080 H 0 0 0 0 0 0 2.5702 -2.2838 5.6651 H 0 0 0 0 0 0 1.8630 0.0506 5.1890 H 0 0 0 0 0 0 3.4524 1.3115 8.9849 H 0 0 0 0 0 0 4.1617 -1.0172 9.4669 H 0 0 0 0 0 0 2.8452 3.5629 8.4689 H 0 0 0 0 0 0 -0.5814 2.7688 3.8357 H 0 0 0 0 0 0 0.9499 3.0105 2.9919 H 0 0 0 0 0 0 -1.6837 0.9827 1.1421 H 0 0 0 0 0 0 -0.3050 1.2519 2.1491 H 0 0 0 0 0 0 0.3764 0.0767 0.0653 H 0 0 0 0 0 0 1.1572 1.6304 0.1825 H 0 0 0 0 0 0 0.0456 3.6112 -1.3394 H 0 0 0 0 0 0 -1.3395 3.1324 -2.2819 H 0 0 0 0 0 0 -2.0152 4.3695 -0.2171 H 0 0 0 0 0 0 -2.6802 2.7686 -0.2092 H 0 0 0 0 0 0 -1.9614 -1.5437 -0.3011 H 0 0 0 0 0 0 -4.1911 -1.9399 0.7655 H 0 0 0 0 0 0 -6.1458 -0.5474 0.1014 H 0 0 0 0 0 0 -5.8876 1.2255 -1.6279 H 0 0 0 0 0 0 -3.6545 1.6133 -2.6887 H 0 0 0 0 0 0 2.3641 6.2309 6.4883 H 0 0 0 0 0 0 0.7765 6.0559 6.7335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04013834 > 3.66687 > 0.000128007 > 1 $$$$ ZINC04013834 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.8839 0.4644 7.1569 C 0 0 0 0 0 0 4.7703 -0.3149 7.5175 C 0 0 0 0 0 0 3.4697 0.2091 7.3851 C 0 0 0 0 0 0 3.2632 1.5192 6.8920 C 0 0 0 0 0 0 4.3932 2.2908 6.5363 C 0 0 0 0 0 0 5.6946 1.7685 6.6663 C 0 0 0 0 0 0 1.9060 2.0704 6.7445 C 0 0 0 0 0 0 1.5186 3.3900 6.7694 C 0 0 0 0 0 0 0.1686 3.3374 6.5785 N 0 0 0 0 0 0 -0.2840 2.0879 6.4270 C 0 0 0 0 0 0 -1.9541 1.5817 6.1538 S 0 0 0 0 0 0 -2.0898 1.0566 4.4063 C 0 0 0 0 0 0 -1.5159 2.0393 3.3699 C 0 0 0 0 0 0 -0.8832 3.0156 3.7771 O 0 0 0 0 0 0 -1.6922 1.7970 2.0509 N 0 0 0 0 0 0 -2.2626 0.5745 1.4742 C 0 0 0 0 0 0 -1.1425 -0.2657 0.8315 C 0 0 0 0 0 0 -0.3286 0.5340 -0.1058 N 0 0 0 0 0 0 0.0866 1.8736 0.3599 C 0 0 0 0 0 0 -1.0812 2.6343 1.0139 C 0 0 0 0 0 0 -0.4722 0.2415 -1.8099 S 0 0 0 0 0 0 0.6291 0.9623 -2.4635 O 0 0 0 0 0 0 -0.6362 -1.2088 -1.9826 O 0 0 0 0 0 0 -2.0167 1.0493 -2.2260 C 0 0 0 0 0 0 -3.2225 0.3231 -2.1660 C 0 0 0 0 0 0 -4.4390 0.9653 -2.4736 C 0 0 0 0 0 0 -4.4427 2.3263 -2.8420 C 0 0 0 0 0 0 -3.2326 3.0468 -2.9094 C 0 0 0 0 0 0 -2.0147 2.4068 -2.6027 C 0 0 0 0 0 0 -0.6248 4.4588 6.5147 N 0 0 0 0 0 0 6.8834 0.0633 7.2585 H 0 0 0 0 0 0 4.9196 -1.3153 7.9005 H 0 0 0 0 0 0 2.6394 -0.4121 7.6858 H 0 0 0 0 0 0 4.2792 3.2930 6.1489 H 0 0 0 0 0 0 6.5517 2.3668 6.3885 H 0 0 0 0 0 0 2.0719 4.3107 6.9033 H 0 0 0 0 0 0 -3.1495 0.9003 4.2024 H 0 0 0 0 0 0 -1.5897 0.0948 4.2919 H 0 0 0 0 0 0 -2.9950 0.8548 0.7154 H 0 0 0 0 0 0 -2.8149 -0.0360 2.1869 H 0 0 0 0 0 0 -1.5662 -1.1321 0.3210 H 0 0 0 0 0 0 -0.4818 -0.6668 1.6002 H 0 0 0 0 0 0 0.9014 1.7530 1.0743 H 0 0 0 0 0 0 0.4988 2.4531 -0.4676 H 0 0 0 0 0 0 -0.7292 3.5942 1.3963 H 0 0 0 0 0 0 -1.8350 2.8828 0.2657 H 0 0 0 0 0 0 -3.2043 -0.7222 -1.8929 H 0 0 0 0 0 0 -5.3673 0.4126 -2.4385 H 0 0 0 0 0 0 -5.3754 2.8157 -3.0874 H 0 0 0 0 0 0 -3.2381 4.0862 -3.2066 H 0 0 0 0 0 0 -1.0792 2.9445 -2.6599 H 0 0 0 0 0 0 -0.8903 4.5741 5.5425 H 0 0 0 0 0 0 -1.4775 4.2606 7.0224 H 0 0 0 0 0 0 0.7865 1.2957 6.5371 N 0 3 0 0 0 0 0.7747 0.2868 6.4742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 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 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 54 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04013834 > 25.4452 > 0.000100076 > 1 $$$$ ZINC04016693 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -5.8831 -1.1581 2.8286 C 0 0 0 0 0 0 -4.5757 -0.9868 3.3574 O 0 0 0 0 0 0 -3.5437 -0.7591 2.4751 C 0 0 0 0 0 0 -2.2805 -0.4896 3.0317 C 0 0 0 0 0 0 -1.1629 -0.2580 2.2078 C 0 0 0 0 0 0 -1.2768 -0.3029 0.7996 C 0 0 0 0 0 0 -2.5584 -0.5302 0.2431 C 0 0 0 0 0 0 -3.6762 -0.7708 1.0660 C 0 0 0 0 0 0 -0.0434 0.0027 -0.0782 C 0 0 0 0 0 0 -0.1107 1.5144 -0.3655 C 0 0 0 0 0 0 -1.0498 2.0352 -1.2889 C 0 0 0 0 0 0 -1.1228 3.4186 -1.5419 C 0 0 0 0 0 0 -0.2619 4.3036 -0.8680 C 0 0 0 0 0 0 0.6688 3.8032 0.0608 C 0 0 0 0 0 0 0.7416 2.4191 0.3123 C 0 0 0 0 0 0 0.0227 -0.8046 -1.4016 C 0 0 0 0 0 0 0.7692 -0.3094 -2.4972 C 0 0 0 0 0 0 0.8880 -1.0446 -3.6927 C 0 0 0 0 0 0 0.2769 -2.3148 -3.8155 C 0 0 0 0 0 0 -0.4394 -2.8274 -2.7187 C 0 0 0 0 0 0 -0.5599 -2.0898 -1.5259 C 0 0 0 0 0 0 0.3447 -3.1049 -4.9407 O 0 0 0 0 0 0 0.9454 -2.5594 -6.1069 C 0 0 0 0 0 0 1.1570 -0.2625 0.6685 O 0 0 0 0 0 0 1.5301 -1.6211 0.8688 C 0 0 0 0 0 0 2.5928 -1.6707 1.9753 C 0 0 2 0 0 0 3.2766 -0.8260 1.8709 H 0 0 0 0 0 0 3.3831 -2.9993 2.0205 C 0 0 2 0 0 0 3.1221 -3.6645 1.1943 H 0 0 0 0 0 0 3.0173 -3.6154 3.3677 C 0 0 2 0 0 0 2.1567 -4.2796 3.2657 H 0 0 0 0 0 0 2.5785 -2.3793 4.1599 C 0 0 1 0 0 0 3.3878 -1.8099 4.6286 H 0 0 0 0 0 0 1.9274 -1.5842 3.2331 O 0 0 0 0 0 0 1.6181 -2.7616 5.2600 N 0 0 0 0 0 0 0.2638 -2.4393 5.2180 C 0 0 0 0 0 0 -0.5951 -2.7291 6.2246 C 0 0 0 0 0 0 -0.1185 -3.4033 7.4256 C 0 0 0 0 0 0 -0.8052 -3.7194 8.3907 O 0 0 0 0 0 0 1.2416 -3.7011 7.4230 N 0 0 0 0 0 0 1.5881 -4.1533 8.2564 H 0 0 0 0 0 0 2.1276 -3.4090 6.3992 C 0 0 0 0 0 0 3.3102 -3.7388 6.4702 O 0 0 0 0 0 0 4.7912 -2.7688 2.0131 O 0 0 0 0 0 0 -6.2000 -0.2850 2.2564 H 0 0 0 0 0 0 -5.9451 -2.0459 2.1979 H 0 0 0 0 0 0 -6.5892 -1.2875 3.6489 H 0 0 0 0 0 0 -2.1775 -0.4431 4.1057 H 0 0 0 0 0 0 -0.2143 -0.0220 2.6664 H 0 0 0 0 0 0 -2.6965 -0.5220 -0.8281 H 0 0 0 0 0 0 -4.6282 -0.9518 0.5903 H 0 0 0 0 0 0 -1.7187 1.3716 -1.8161 H 0 0 0 0 0 0 -1.8421 3.8015 -2.2518 H 0 0 0 0 0 0 -0.3197 5.3659 -1.0594 H 0 0 0 0 0 0 1.3245 4.4838 0.5847 H 0 0 0 0 0 0 1.4567 2.0618 1.0374 H 0 0 0 0 0 0 1.2612 0.6505 -2.4287 H 0 0 0 0 0 0 1.4589 -0.6122 -4.5004 H 0 0 0 0 0 0 -0.9031 -3.8001 -2.7989 H 0 0 0 0 0 0 -1.1041 -2.5304 -0.7043 H 0 0 0 0 0 0 0.4463 -1.6418 -6.4220 H 0 0 0 0 0 0 2.0063 -2.3592 -5.9522 H 0 0 0 0 0 0 0.8618 -3.2762 -6.9238 H 0 0 0 0 0 0 0.6776 -2.2484 1.1337 H 0 0 0 0 0 0 1.9516 -2.0081 -0.0599 H 0 0 0 0 0 0 -0.1515 -1.9373 4.3580 H 0 0 0 0 0 0 -1.6400 -2.4602 6.1486 H 0 0 0 0 0 0 4.2501 -5.2551 3.6164 H 0 0 0 0 0 0 4.9705 -3.7692 3.6608 H 0 0 0 0 0 0 5.0281 -2.3059 1.2122 H 0 0 0 0 0 0 4.1690 -4.3146 3.9637 N 0 3 0 0 0 0 4.0677 -4.2936 4.9779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 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 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 56 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 44 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 71 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 42 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 42 43 2 0 0 0 44 70 1 0 0 0 68 71 1 0 0 0 69 71 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04016693 > 26_R_34_28_25_27 > 28_S_44_26_30_29 > 30_R_71_32_28_31 > 32_R_34_35_30_33 > 1.31579 > 6.51456e-05 > 1 > 26_R_34_28_25_27 > 28_S_44_26_30_29 > 30_R_71_32_28_31 > 32_R_34_35_30_33 $$$$ ZINC04019803 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -6.5890 -1.1068 13.1504 C 0 0 0 0 0 0 -6.8041 -0.2487 12.0395 O 0 0 0 0 0 0 -7.4713 -0.7577 10.9471 C 0 0 0 0 0 0 -7.7777 0.1444 9.9093 C 0 0 0 0 0 0 -8.4569 -0.2871 8.7541 C 0 0 0 0 0 0 -8.8379 -1.6372 8.6196 C 0 0 0 0 0 0 -8.5335 -2.5479 9.6512 C 0 0 0 0 0 0 -7.8565 -2.1143 10.8076 C 0 0 0 0 0 0 -9.5532 -2.1119 7.3622 C 0 0 0 0 0 0 -8.6183 -2.4835 6.2790 N 0 0 0 0 0 0 -8.2263 -1.5048 5.4130 C 0 0 0 0 0 0 -8.6766 -0.3551 5.4184 O 0 0 0 0 0 0 -7.1746 -1.8673 4.4009 C 0 0 0 0 0 0 -6.7062 -0.9428 3.4434 C 0 0 0 0 0 0 -5.7097 -1.3279 2.5237 C 0 0 0 0 0 0 -5.1575 -2.6309 2.5697 C 0 0 0 0 0 0 -5.6554 -3.5619 3.5076 C 0 0 0 0 0 0 -6.6547 -3.1696 4.4192 C 0 0 0 0 0 0 -7.1644 -4.0643 5.3752 N 0 0 0 0 0 0 -6.8171 -5.0117 5.3969 H 0 0 0 0 0 0 -8.1034 -3.7522 6.2883 C 0 0 0 0 0 0 -8.4511 -4.6224 7.0834 O 0 0 0 0 0 0 -4.1080 -3.0637 1.5851 C 0 0 0 0 0 0 -4.2587 -4.1249 0.9848 O 0 0 0 0 0 0 -3.0143 -2.2769 1.3970 N 0 0 0 0 0 0 -2.0913 -2.5089 0.2768 C 0 0 0 0 0 0 -0.6795 -2.9155 0.7644 C 0 0 0 0 0 0 -0.0645 -1.9959 1.8684 C 0 0 0 0 0 0 -1.1709 -1.7291 2.9364 C 0 0 0 0 0 0 -2.5171 -1.2664 2.3438 C 0 0 0 0 0 0 0.4320 -0.6234 1.3521 C 0 0 0 0 0 0 1.2217 0.0001 2.0508 O 0 0 0 0 0 0 0.0826 -0.1611 0.1577 N 0 0 0 0 0 0 1.0927 -3.3637 3.7195 C 0 0 0 0 0 0 2.4739 -3.6476 4.3401 C 0 0 0 0 0 0 3.4280 -4.3071 3.3395 C 0 0 0 0 0 0 3.5222 -3.4485 2.0750 C 0 0 0 0 0 0 2.1280 -3.2125 1.4739 C 0 0 0 0 0 0 -7.5300 -1.4934 13.5445 H 0 0 0 0 0 0 -5.9362 -1.9405 12.8890 H 0 0 0 0 0 0 -6.1034 -0.5463 13.9491 H 0 0 0 0 0 0 -7.4922 1.1816 10.0061 H 0 0 0 0 0 0 -8.6853 0.4254 7.9740 H 0 0 0 0 0 0 -8.8171 -3.5871 9.5589 H 0 0 0 0 0 0 -7.6437 -2.8442 11.5732 H 0 0 0 0 0 0 -10.2508 -1.3357 7.0415 H 0 0 0 0 0 0 -10.2056 -2.9489 7.6193 H 0 0 0 0 0 0 -7.1173 0.0576 3.4117 H 0 0 0 0 0 0 -5.3737 -0.6161 1.7827 H 0 0 0 0 0 0 -5.2691 -4.5720 3.5184 H 0 0 0 0 0 0 -2.0661 -1.5999 -0.3219 H 0 0 0 0 0 0 -2.4611 -3.2725 -0.4115 H 0 0 0 0 0 0 -0.0288 -2.9781 -0.1090 H 0 0 0 0 0 0 -0.7513 -3.9328 1.1530 H 0 0 0 0 0 0 -1.3974 -2.6378 3.4945 H 0 0 0 0 0 0 -0.8345 -0.9920 3.6693 H 0 0 0 0 0 0 -2.4193 -0.3078 1.8320 H 0 0 0 0 0 0 -3.1982 -1.0848 3.1747 H 0 0 0 0 0 0 -0.5583 -0.6504 -0.4483 H 0 0 0 0 0 0 0.4460 0.7417 -0.1220 H 0 0 0 0 0 0 0.5288 -2.8289 4.4831 H 0 0 0 0 0 0 0.5659 -4.2990 3.5209 H 0 0 0 0 0 0 2.9148 -2.7172 4.7036 H 0 0 0 0 0 0 2.3622 -4.2870 5.2179 H 0 0 0 0 0 0 3.0769 -5.3100 3.0893 H 0 0 0 0 0 0 4.4165 -4.4311 3.7862 H 0 0 0 0 0 0 4.1656 -3.9406 1.3430 H 0 0 0 0 0 0 4.0010 -2.4946 2.3050 H 0 0 0 0 0 0 1.7164 -4.1679 1.1433 H 0 0 0 0 0 0 2.2405 -2.5929 0.5827 H 0 0 0 0 0 0 1.2021 -2.5693 2.4580 N 0 3 0 0 0 0 1.6642 -1.6976 2.7168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 71 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 71 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04019803 > 31.8378 > 7.69459e-05 > 1 $$$$ ZINC04030420 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.1614 -2.8194 -0.7050 C 0 0 0 0 0 0 -4.8018 -2.1701 -0.8986 C 0 0 0 0 0 0 -3.6774 -2.7944 -0.3157 C 0 0 0 0 0 0 -2.3929 -2.2356 -0.4542 C 0 0 0 0 0 0 -2.2006 -1.0332 -1.1651 C 0 0 0 0 0 0 -3.3233 -0.4115 -1.7470 C 0 0 0 0 0 0 -4.6132 -0.9676 -1.6341 C 0 0 0 0 0 0 -5.9363 -0.0501 -2.4601 S 0 0 0 0 0 0 -7.2449 -0.4356 -1.9126 O 0 0 0 0 0 0 -5.5461 1.3677 -2.4893 O 0 0 0 0 0 0 -5.8706 -0.6215 -4.0999 N 0 0 0 0 0 0 -4.7757 -0.1854 -4.9909 C 0 0 0 0 0 0 -3.7137 -1.2887 -5.1704 C 0 0 0 0 0 0 -4.3484 -2.6180 -5.5971 C 0 0 0 0 0 0 -5.4371 -3.0194 -4.5942 C 0 0 0 0 0 0 -6.4935 -1.9092 -4.4592 C 0 0 0 0 0 0 -0.8540 -0.4540 -1.3221 C 0 0 0 0 0 0 -0.4772 0.8306 -0.8515 C 0 0 0 0 0 0 -1.3605 1.6809 -0.1405 C 0 0 0 0 0 0 -0.9263 2.9461 0.3004 C 0 0 0 0 0 0 0.3914 3.3693 0.0443 C 0 0 0 0 0 0 1.2814 2.5304 -0.6557 C 0 0 0 0 0 0 0.8506 1.2569 -1.1098 C 0 0 0 0 0 0 1.6960 0.3657 -1.8202 C 0 0 0 0 0 0 1.2653 -0.8499 -2.2287 N 0 0 0 0 0 0 0.0162 -1.2532 -1.9822 N 0 0 0 0 0 0 2.9613 0.7190 -2.1277 N 0 0 0 0 0 0 3.9730 0.1583 -2.8179 C 0 0 0 0 0 0 4.2938 -1.2101 -2.6854 C 0 0 0 0 0 0 5.3710 -1.7631 -3.4034 C 0 0 0 0 0 0 6.1504 -0.9498 -4.2530 C 0 0 0 0 0 0 5.8345 0.4190 -4.3829 C 0 0 0 0 0 0 4.7545 0.9695 -3.6664 C 0 0 0 0 0 0 7.3224 -1.5457 -5.0264 C 0 0 0 0 0 0 8.6572 -1.4463 -4.2736 C 0 0 0 0 0 0 9.7103 -1.7081 -4.8402 O 0 0 0 0 0 0 8.6495 -1.0783 -2.9964 N 0 0 0 0 0 0 -6.6558 -2.9891 -1.6596 H 0 0 0 0 0 0 -6.0764 -3.7854 -0.2071 H 0 0 0 0 0 0 -6.8014 -2.1875 -0.0884 H 0 0 0 0 0 0 -3.7906 -3.7133 0.2419 H 0 0 0 0 0 0 -1.5401 -2.7338 -0.0138 H 0 0 0 0 0 0 -3.1931 0.5021 -2.3088 H 0 0 0 0 0 0 -5.2047 0.0729 -5.9597 H 0 0 0 0 0 0 -4.3196 0.7292 -4.6103 H 0 0 0 0 0 0 -3.1581 -1.4355 -4.2453 H 0 0 0 0 0 0 -2.9787 -0.9741 -5.9123 H 0 0 0 0 0 0 -3.5865 -3.3957 -5.6599 H 0 0 0 0 0 0 -4.7805 -2.5190 -6.5936 H 0 0 0 0 0 0 -4.9858 -3.2278 -3.6239 H 0 0 0 0 0 0 -5.9142 -3.9461 -4.9150 H 0 0 0 0 0 0 -7.2567 -2.1788 -3.7296 H 0 0 0 0 0 0 -7.0197 -1.7842 -5.4062 H 0 0 0 0 0 0 -2.3722 1.3708 0.0761 H 0 0 0 0 0 0 -1.6040 3.5930 0.8410 H 0 0 0 0 0 0 0.7190 4.3394 0.3928 H 0 0 0 0 0 0 2.2900 2.8712 -0.8211 H 0 0 0 0 0 0 3.0875 1.7039 -1.9818 H 0 0 0 0 0 0 3.7109 -1.8476 -2.0359 H 0 0 0 0 0 0 5.5934 -2.8152 -3.2962 H 0 0 0 0 0 0 6.4199 1.0529 -5.0336 H 0 0 0 0 0 0 4.5291 2.0190 -3.7855 H 0 0 0 0 0 0 7.1242 -2.5945 -5.2500 H 0 0 0 0 0 0 7.4230 -1.0396 -5.9873 H 0 0 0 0 0 0 7.7669 -0.8581 -2.5582 H 0 0 0 0 0 0 9.5257 -1.0182 -2.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC04030420 > 18.126 > 7.8824e-05 > 1 $$$$ ZINC04030431 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.2860 -0.8759 -1.2346 C 0 0 0 0 0 0 -4.8728 -0.3895 -0.9611 C 0 0 0 0 0 0 -4.0832 -1.1229 -0.0488 C 0 0 0 0 0 0 -2.7732 -0.7114 0.2609 C 0 0 0 0 0 0 -2.2247 0.4502 -0.3197 C 0 0 0 0 0 0 -3.0109 1.1786 -1.2343 C 0 0 0 0 0 0 -4.3165 0.7681 -1.5721 C 0 0 0 0 0 0 -5.1803 1.8110 -2.7737 S 0 0 0 0 0 0 -6.6317 1.5994 -2.6819 O 0 0 0 0 0 0 -4.6314 3.1702 -2.6582 O 0 0 0 0 0 0 -4.6704 1.2052 -4.3139 N 0 0 0 0 0 0 -3.2790 1.4174 -4.7528 C 0 0 0 0 0 0 -2.4379 0.1363 -4.5753 C 0 0 0 0 0 0 -3.0821 -0.9705 -5.1947 O 0 0 0 0 0 0 -4.3607 -1.2317 -4.6302 C 0 0 0 0 0 0 -5.2810 -0.0195 -4.8552 C 0 0 0 0 0 0 -0.8519 0.8805 0.0011 C 0 0 0 0 0 0 -0.5271 2.1158 0.6188 C 0 0 0 0 0 0 -1.5075 3.0547 1.0263 C 0 0 0 0 0 0 -1.1212 4.2647 1.6347 C 0 0 0 0 0 0 0.2417 4.5442 1.8486 C 0 0 0 0 0 0 1.2257 3.6159 1.4535 C 0 0 0 0 0 0 0.8463 2.3972 0.8337 C 0 0 0 0 0 0 1.7864 1.4216 0.4115 C 0 0 0 0 0 0 1.3968 0.2611 -0.1641 N 0 0 0 0 0 0 0.1033 -0.0060 -0.3628 N 0 0 0 0 0 0 3.1104 1.6368 0.5570 N 0 0 0 0 0 0 4.2330 0.9736 0.2190 C 0 0 0 0 0 0 4.3513 -0.4228 0.3904 C 0 0 0 0 0 0 5.5455 -1.0849 0.0481 C 0 0 0 0 0 0 6.6425 -0.3555 -0.4570 C 0 0 0 0 0 0 6.5281 1.0407 -0.6241 C 0 0 0 0 0 0 5.3314 1.7007 -0.2844 C 0 0 0 0 0 0 7.9398 -1.0702 -0.8219 C 0 0 0 0 0 0 8.9484 -1.1206 0.3350 C 0 0 0 0 0 0 10.1011 -1.4830 0.1383 O 0 0 0 0 0 0 8.5477 -0.7713 1.5533 N 0 0 0 0 0 0 -6.4591 -1.0115 -2.3001 H 0 0 0 0 0 0 -6.4798 -1.8333 -0.7504 H 0 0 0 0 0 0 -7.0155 -0.1618 -0.8510 H 0 0 0 0 0 0 -4.4767 -2.0120 0.4233 H 0 0 0 0 0 0 -2.1773 -1.2911 0.9526 H 0 0 0 0 0 0 -2.6000 2.0640 -1.6973 H 0 0 0 0 0 0 -3.2906 1.6975 -5.8065 H 0 0 0 0 0 0 -2.8310 2.2556 -4.2184 H 0 0 0 0 0 0 -2.2608 -0.0854 -3.5234 H 0 0 0 0 0 0 -1.4564 0.2709 -5.0307 H 0 0 0 0 0 0 -4.2626 -1.4673 -3.5701 H 0 0 0 0 0 0 -4.7832 -2.1146 -5.1105 H 0 0 0 0 0 0 -6.2681 -0.1822 -4.4240 H 0 0 0 0 0 0 -5.4391 0.1183 -5.9252 H 0 0 0 0 0 0 -2.5589 2.8543 0.8817 H 0 0 0 0 0 0 -1.8719 4.9797 1.9435 H 0 0 0 0 0 0 0.5295 5.4725 2.3231 H 0 0 0 0 0 0 2.2604 3.8467 1.6464 H 0 0 0 0 0 0 3.2794 2.6011 0.7780 H 0 0 0 0 0 0 3.5234 -0.9978 0.7800 H 0 0 0 0 0 0 5.6117 -2.1559 0.1764 H 0 0 0 0 0 0 7.3586 1.6115 -1.0144 H 0 0 0 0 0 0 5.2662 2.7695 -0.4255 H 0 0 0 0 0 0 7.7239 -2.0899 -1.1425 H 0 0 0 0 0 0 8.4062 -0.5720 -1.6727 H 0 0 0 0 0 0 7.5942 -0.4656 1.6834 H 0 0 0 0 0 0 9.2099 -0.8096 2.3105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC04030431 > 15.8612 > 9.9056e-05 > 1 $$$$ ZINC04034371 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.2637 10.3664 8.3064 C 0 0 0 0 0 0 -5.8850 10.1733 8.5140 C 0 0 0 0 0 0 -5.0537 9.8099 7.4373 C 0 0 0 0 0 0 -5.6019 9.6337 6.1476 C 0 0 0 0 0 0 -6.9843 9.8377 5.9415 C 0 0 0 0 0 0 -7.8123 10.2017 7.0207 C 0 0 0 0 0 0 -4.7154 9.2217 4.9885 C 0 0 0 0 0 0 -4.3679 7.4256 3.3299 C 0 0 0 0 0 0 -4.6378 5.9484 2.9857 C 0 0 0 0 0 0 -4.0271 5.0204 4.0466 C 0 0 0 0 0 0 -4.5729 5.4032 5.4333 C 0 0 0 0 0 0 -4.3065 6.8870 5.7419 C 0 0 0 0 0 0 -4.3013 3.6223 3.7335 N 0 0 0 0 0 0 -3.5477 2.5998 4.1644 C 0 0 0 0 0 0 -2.6207 2.7651 4.9540 O 0 0 0 0 0 0 -3.8876 1.2090 3.6100 C 0 0 2 0 0 0 -4.9741 1.1388 3.5369 H 0 0 0 0 0 0 -3.3948 0.0634 4.5146 C 0 0 0 0 0 0 -3.7701 -1.2888 3.8883 C 0 0 0 0 0 0 -3.2320 -1.4287 2.4513 C 0 0 0 0 0 0 -3.6183 -0.2665 1.6291 N 0 0 1 0 0 0 -3.2869 1.0500 2.2025 C 0 0 0 0 0 0 -3.7124 -0.4284 -0.0920 S 0 0 0 0 0 0 -4.3639 0.7815 -0.6121 O 0 0 0 0 0 0 -4.2829 -1.7549 -0.3657 O 0 0 0 0 0 0 -2.0050 -0.4438 -0.5941 C 0 0 0 0 0 0 -1.4282 -1.6759 -0.9632 C 0 0 0 0 0 0 -0.0883 -1.7332 -1.3786 C 0 0 0 0 0 0 0.6818 -0.5561 -1.4258 C 0 0 0 0 0 0 0.1104 0.6598 -1.0652 C 0 0 0 0 0 0 -1.2577 0.7321 -0.6437 C 0 0 0 0 0 0 -1.5551 2.0036 -0.3449 N 0 0 0 0 0 0 -0.3688 2.7044 -0.5898 O 0 0 0 0 0 0 0.6645 1.8718 -1.0324 N 0 0 0 0 0 0 -7.8998 10.6516 9.1335 H 0 0 0 0 0 0 -5.4673 10.3122 9.5021 H 0 0 0 0 0 0 -3.9962 9.6749 7.6182 H 0 0 0 0 0 0 -7.4268 9.7307 4.9610 H 0 0 0 0 0 0 -8.8705 10.3644 6.8661 H 0 0 0 0 0 0 -3.6711 9.4614 5.1989 H 0 0 0 0 0 0 -5.0010 9.8237 4.1236 H 0 0 0 0 0 0 -3.2961 7.6278 3.2738 H 0 0 0 0 0 0 -4.8444 8.0590 2.5794 H 0 0 0 0 0 0 -4.2144 5.7199 2.0051 H 0 0 0 0 0 0 -5.7122 5.7746 2.9018 H 0 0 0 0 0 0 -2.9430 5.1652 4.0409 H 0 0 0 0 0 0 -5.6422 5.1927 5.4916 H 0 0 0 0 0 0 -4.1022 4.7862 6.2020 H 0 0 0 0 0 0 -3.2318 7.0577 5.8322 H 0 0 0 0 0 0 -4.7418 7.1217 6.7142 H 0 0 0 0 0 0 -5.0358 3.3990 3.0759 H 0 0 0 0 0 0 -2.3126 0.1205 4.6427 H 0 0 0 0 0 0 -3.8311 0.1494 5.5105 H 0 0 0 0 0 0 -3.3913 -2.1043 4.5059 H 0 0 0 0 0 0 -4.8558 -1.3965 3.8770 H 0 0 0 0 0 0 -3.6223 -2.3446 2.0046 H 0 0 0 0 0 0 -2.1449 -1.5190 2.4524 H 0 0 0 0 0 0 -2.2021 1.1634 2.2361 H 0 0 0 0 0 0 -3.6633 1.8368 1.5473 H 0 0 0 0 0 0 -2.0255 -2.5784 -0.9320 H 0 0 0 0 0 0 0.3480 -2.6824 -1.6647 H 0 0 0 0 0 0 1.7131 -0.5916 -1.7445 H 0 0 0 0 0 0 -4.8718 7.7758 4.6866 N 0 3 0 0 0 0 -5.8703 7.6169 4.6844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 63 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 63 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 63 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04034371 > 16_R_14_22_18_17 > 15.3039 > 6.65574e-05 > 1 > 16_R_14_22_18_17 > 21_S_23_22_20 $$$$ ZINC04034423 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 8.3872 10.9280 9.1985 C 0 0 0 0 0 0 7.7757 11.3954 7.8722 C 0 0 0 0 0 0 7.8478 10.3118 6.7801 C 0 0 0 0 0 0 8.1209 11.6243 4.6944 C 0 0 0 0 0 0 7.3347 12.6294 3.8310 C 0 0 0 0 0 0 8.2570 13.5442 3.0163 C 0 0 0 0 0 0 6.6598 9.6273 4.7139 C 0 0 0 0 0 0 5.2751 9.1727 5.2376 C 0 0 0 0 0 0 4.6513 8.1896 4.3579 N 0 0 0 0 0 0 4.1661 8.4895 3.1456 C 0 0 0 0 0 0 4.2758 9.6226 2.6744 O 0 0 0 0 0 0 3.4675 7.3865 2.3391 C 0 0 1 0 0 0 4.2493 6.6822 2.0511 H 0 0 0 0 0 0 2.4475 6.6336 3.1871 C 0 0 0 0 0 0 1.2274 7.2450 3.5542 C 0 0 0 0 0 0 0.2783 6.5362 4.3154 C 0 0 0 0 0 0 0.5399 5.2106 4.7100 C 0 0 0 0 0 0 1.7492 4.5921 4.3405 C 0 0 0 0 0 0 2.7002 5.3003 3.5808 C 0 0 0 0 0 0 2.8655 7.9447 1.1368 N 0 0 2 0 0 0 3.3811 7.3193 -0.3634 S 0 0 0 0 0 0 4.8464 7.2134 -0.2938 O 0 0 0 0 0 0 2.7277 8.1250 -1.4012 O 0 0 0 0 0 0 2.6796 5.6692 -0.3712 C 0 0 0 0 0 0 3.4498 4.5878 -0.8429 C 0 0 0 0 0 0 2.9327 3.2775 -0.7771 C 0 0 0 0 0 0 1.6507 3.0569 -0.2309 C 0 0 0 0 0 0 0.8852 4.1451 0.2491 C 0 0 0 0 0 0 1.3964 5.4553 0.1697 C 0 0 0 0 0 0 -0.4629 3.8685 0.8910 C 0 0 0 0 0 0 -1.1251 2.6063 0.3075 C 0 0 0 0 0 0 -0.1350 1.4452 0.1646 C 0 0 0 0 0 0 -0.5071 0.2863 0.3082 O 0 0 0 0 0 0 1.1363 1.7414 -0.1391 N 0 0 0 0 0 0 7.8718 10.0518 9.5945 H 0 0 0 0 0 0 9.4422 10.6730 9.0869 H 0 0 0 0 0 0 8.3218 11.7119 9.9549 H 0 0 0 0 0 0 8.2926 12.3030 7.5583 H 0 0 0 0 0 0 6.7372 11.6805 8.0496 H 0 0 0 0 0 0 7.3397 9.4241 7.1595 H 0 0 0 0 0 0 8.8819 10.0081 6.6030 H 0 0 0 0 0 0 8.7838 12.1948 5.3466 H 0 0 0 0 0 0 8.7762 11.0099 4.0731 H 0 0 0 0 0 0 6.6655 12.1157 3.1390 H 0 0 0 0 0 0 6.6998 13.2512 4.4643 H 0 0 0 0 0 0 8.9145 14.1311 3.6592 H 0 0 0 0 0 0 8.8832 12.9736 2.3289 H 0 0 0 0 0 0 7.6762 14.2474 2.4170 H 0 0 0 0 0 0 7.3612 8.7908 4.7016 H 0 0 0 0 0 0 6.5655 9.9364 3.6731 H 0 0 0 0 0 0 4.6017 10.0279 5.3313 H 0 0 0 0 0 0 5.3533 8.7311 6.2314 H 0 0 0 0 0 0 4.4494 7.2625 4.7122 H 0 0 0 0 0 0 1.0094 8.2563 3.2394 H 0 0 0 0 0 0 -0.6566 7.0055 4.5884 H 0 0 0 0 0 0 -0.1931 4.6639 5.2871 H 0 0 0 0 0 0 1.9394 3.5682 4.6312 H 0 0 0 0 0 0 3.6128 4.8010 3.2871 H 0 0 0 0 0 0 3.0584 8.9489 1.1390 H 0 0 0 0 0 0 4.4348 4.7705 -1.2478 H 0 0 0 0 0 0 3.5251 2.4512 -1.1437 H 0 0 0 0 0 0 0.8282 6.2939 0.5455 H 0 0 0 0 0 0 -0.3136 3.7480 1.9648 H 0 0 0 0 0 0 -1.1206 4.7278 0.7574 H 0 0 0 0 0 0 -1.5119 2.8211 -0.6890 H 0 0 0 0 0 0 -1.9765 2.3000 0.9160 H 0 0 0 0 0 0 1.7516 0.9617 -0.3125 H 0 0 0 0 0 0 7.2218 10.7562 5.5048 N 0 3 0 0 0 0 6.4347 11.3388 5.7558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 68 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 68 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 7 68 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 34 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC04034423 > 12_R_20_10_14_13 > -11.3936 > 9.29655e-05 > 1 > 12_R_20_10_14_13 > 20_R_21_12_59 $$$$ ZINC04034843 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.9582 10.6647 -3.0840 C 0 0 0 0 0 0 -4.4245 10.6758 -2.9783 C 0 0 0 0 0 0 -2.4786 9.1873 -3.4187 C 0 0 0 0 0 0 -2.6486 8.1564 -2.2861 C 0 0 0 0 0 0 -1.3620 7.3468 -2.0146 C 0 0 0 0 0 0 -1.5784 6.2563 -1.0672 N 0 0 0 0 0 0 -2.2803 5.1488 -1.3468 C 0 0 0 0 0 0 -2.8991 5.0241 -2.4014 O 0 0 0 0 0 0 -2.2884 4.0291 -0.3012 C 0 0 0 0 0 0 -1.6696 2.7462 -0.8820 C 0 0 0 0 0 0 -1.6893 1.6011 0.1413 C 0 0 0 0 0 0 -3.0546 1.3747 0.6515 N 0 0 0 0 0 0 -3.7556 2.5596 1.1758 C 0 0 0 0 0 0 -3.7231 3.7131 0.1581 C 0 0 0 0 0 0 -3.5149 -0.2022 1.2086 S 0 0 0 0 0 0 -4.9830 -0.2049 1.2930 O 0 0 0 0 0 0 -2.8184 -1.1969 0.3835 O 0 0 0 0 0 0 -2.8755 -0.2660 2.8695 C 0 0 0 0 0 0 -3.7929 -0.2167 3.9392 C 0 0 0 0 0 0 -3.3389 -0.2829 5.2660 C 0 0 0 0 0 0 -1.9616 -0.3965 5.5293 C 0 0 0 0 0 0 -1.0575 -0.4518 4.4734 C 0 0 0 0 0 0 -1.5089 -0.3920 3.1140 C 0 0 0 0 0 0 -0.4480 -0.4541 2.3012 N 0 0 0 0 0 0 0.6480 -0.5547 3.1661 O 0 0 0 0 0 0 0.2708 -0.5462 4.5132 N 0 0 0 0 0 0 -3.7182 10.2188 -5.3064 C 0 0 0 0 0 0 -3.6311 9.0731 -6.2958 C 0 0 0 0 0 0 -2.4143 8.7859 -6.9530 C 0 0 0 0 0 0 -2.3359 7.7058 -7.8528 C 0 0 0 0 0 0 -3.4713 6.9126 -8.1028 C 0 0 0 0 0 0 -4.6887 7.2022 -7.4585 C 0 0 0 0 0 0 -4.7712 8.2817 -6.5584 C 0 0 0 0 0 0 -6.3166 10.9776 -4.0650 H 0 0 0 0 0 0 -6.3696 9.6758 -2.8757 H 0 0 0 0 0 0 -6.3948 11.3509 -2.3561 H 0 0 0 0 0 0 -4.1690 10.4369 -1.9458 H 0 0 0 0 0 0 -4.0349 11.6806 -3.1540 H 0 0 0 0 0 0 -1.8297 10.0078 -3.1070 H 0 0 0 0 0 0 -1.9589 8.6864 -4.2362 H 0 0 0 0 0 0 -3.4517 7.4734 -2.5650 H 0 0 0 0 0 0 -2.9671 8.6358 -1.3602 H 0 0 0 0 0 0 -0.5778 7.9974 -1.6251 H 0 0 0 0 0 0 -0.9764 6.9203 -2.9437 H 0 0 0 0 0 0 -1.0761 6.2799 -0.1909 H 0 0 0 0 0 0 -1.7023 4.3407 0.5642 H 0 0 0 0 0 0 -0.6435 2.9299 -1.2033 H 0 0 0 0 0 0 -2.2162 2.4355 -1.7749 H 0 0 0 0 0 0 -1.0256 1.8274 0.9757 H 0 0 0 0 0 0 -1.3107 0.6891 -0.3236 H 0 0 0 0 0 0 -4.7923 2.3044 1.4003 H 0 0 0 0 0 0 -3.2948 2.8562 2.1185 H 0 0 0 0 0 0 -4.1859 4.5992 0.5940 H 0 0 0 0 0 0 -4.3374 3.4416 -0.7030 H 0 0 0 0 0 0 -4.8529 -0.1396 3.7339 H 0 0 0 0 0 0 -4.0497 -0.2526 6.0823 H 0 0 0 0 0 0 -1.6014 -0.4509 6.5459 H 0 0 0 0 0 0 -4.6092 10.7951 -5.5586 H 0 0 0 0 0 0 -2.8733 10.9000 -5.4255 H 0 0 0 0 0 0 -1.5312 9.3856 -6.7816 H 0 0 0 0 0 0 -1.4060 7.4836 -8.3585 H 0 0 0 0 0 0 -3.4104 6.0845 -8.7960 H 0 0 0 0 0 0 -5.5595 6.5939 -7.6628 H 0 0 0 0 0 0 -5.7203 8.4904 -6.0847 H 0 0 0 0 0 0 -3.7861 9.7073 -3.9113 N 0 3 2 0 0 0 -4.3914 8.8982 -3.9647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 65 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 65 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 27 65 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC04034843 > 65_R_27_3_2_66 > 2.16747 > 7.07482e-05 > 1 > 65_R_27_3_2_66 $$$$ ZINC04079213 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.0761 6.8779 -5.0662 C 0 0 0 0 0 0 6.8860 5.9186 -4.9831 C 0 0 0 0 0 0 6.3614 5.9401 -3.6671 O 0 0 0 0 0 0 5.3135 5.1614 -3.3703 C 0 0 0 0 0 0 4.7286 4.4183 -4.1625 O 0 0 0 0 0 0 4.8820 5.3024 -1.9083 C 0 0 0 0 0 0 3.8715 4.3076 -1.5695 N 0 0 0 0 0 0 4.1402 3.1045 -1.0602 C 0 0 0 0 0 0 5.2645 2.7849 -0.6830 O 0 0 0 0 0 0 2.9580 2.1326 -0.9497 C 0 0 1 0 0 0 2.5990 1.9805 -1.9685 H 0 0 0 0 0 0 3.3778 0.7498 -0.4033 C 0 0 0 0 0 0 2.2785 -0.2964 -0.5023 C 0 0 0 0 0 0 1.4639 -0.5827 0.6136 C 0 0 0 0 0 0 0.4611 -1.5674 0.5238 C 0 0 0 0 0 0 0.2663 -2.2677 -0.6824 C 0 0 0 0 0 0 1.0738 -1.9812 -1.7996 C 0 0 0 0 0 0 2.0783 -0.9981 -1.7101 C 0 0 0 0 0 0 1.8685 2.6912 -0.1401 N 0 0 2 0 0 0 0.5644 3.4777 -0.9141 S 0 0 0 0 0 0 1.1346 4.2713 -2.0132 O 0 0 0 0 0 0 -0.2203 4.1197 0.1479 O 0 0 0 0 0 0 -0.3748 2.1190 -1.6077 C 0 0 0 0 0 0 -0.1740 1.7373 -2.9496 C 0 0 0 0 0 0 -0.9085 0.6615 -3.4883 C 0 0 0 0 0 0 -1.8476 -0.0173 -2.6838 C 0 0 0 0 0 0 -2.0498 0.3743 -1.3395 C 0 0 0 0 0 0 -1.3098 1.4453 -0.7991 C 0 0 0 0 0 0 -3.0349 -0.4072 -0.4883 C 0 0 0 0 0 0 -4.1644 -1.0195 -1.3378 C 0 0 0 0 0 0 -3.6369 -1.6701 -2.6213 C 0 0 0 0 0 0 -4.1900 -2.6577 -3.0929 O 0 0 0 0 0 0 -2.5757 -1.1082 -3.2156 N 0 0 0 0 0 0 8.8632 6.5865 -4.3704 H 0 0 0 0 0 0 8.5014 6.8815 -6.0698 H 0 0 0 0 0 0 7.7751 7.8980 -4.8265 H 0 0 0 0 0 0 7.2002 4.9058 -5.2403 H 0 0 0 0 0 0 6.1137 6.2135 -5.6953 H 0 0 0 0 0 0 4.4725 6.3002 -1.7537 H 0 0 0 0 0 0 5.7550 5.2032 -1.2617 H 0 0 0 0 0 0 2.9195 4.4771 -1.8874 H 0 0 0 0 0 0 4.2443 0.3777 -0.9533 H 0 0 0 0 0 0 3.7047 0.8373 0.6339 H 0 0 0 0 0 0 1.6068 -0.0480 1.5417 H 0 0 0 0 0 0 -0.1584 -1.7857 1.3814 H 0 0 0 0 0 0 -0.5039 -3.0223 -0.7525 H 0 0 0 0 0 0 0.9237 -2.5185 -2.7246 H 0 0 0 0 0 0 2.6978 -0.7898 -2.5706 H 0 0 0 0 0 0 2.2272 3.2703 0.6168 H 0 0 0 0 0 0 0.5445 2.2684 -3.5563 H 0 0 0 0 0 0 -0.7465 0.3674 -4.5151 H 0 0 0 0 0 0 -1.4379 1.7506 0.2292 H 0 0 0 0 0 0 -2.4916 -1.1976 0.0300 H 0 0 0 0 0 0 -3.4575 0.2425 0.2784 H 0 0 0 0 0 0 -4.7343 -1.7450 -0.7567 H 0 0 0 0 0 0 -4.8623 -0.2380 -1.6386 H 0 0 0 0 0 0 -2.2872 -1.5012 -4.0975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 M END > ZINC04079213 > 10_R_19_8_12_11 > -69.2303 > 7.2678e-05 > 1 > 10_R_19_8_12_11 > 19_R_20_10_49 $$$$ ZINC04080451 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.1209 1.8757 1.3309 C 0 0 0 0 0 0 -0.7429 1.0151 0.1201 C 0 0 0 0 0 0 -1.0451 1.7128 -1.2137 C 0 0 0 0 0 0 -0.6668 0.8509 -2.4265 C 0 0 0 0 0 0 -0.9702 1.5497 -3.7605 C 0 0 0 0 0 0 -0.5919 0.6858 -4.9780 C 0 0 0 0 0 0 -0.8470 1.3736 -6.3131 C 0 0 0 0 0 0 -1.8085 2.1510 -6.5600 N 0 0 0 0 0 0 -1.7234 2.5868 -7.9034 O 0 0 0 0 0 0 -0.4902 2.1376 -8.4763 C 0 0 1 0 0 0 0.1361 3.0293 -8.5249 H 0 0 0 0 0 0 0.1101 1.1680 -7.4417 C 0 0 2 0 0 0 1.0911 1.5217 -7.1249 H 0 0 0 0 0 0 0.2050 -0.3185 -7.8508 C 0 0 0 0 0 0 -0.7585 -1.0809 -7.7760 O 0 0 0 0 0 0 1.4147 -0.7386 -8.2500 N 0 0 0 0 0 0 1.7051 -2.0298 -8.8636 C 0 0 0 0 0 0 1.0788 -2.2150 -10.2429 C 0 0 0 0 0 0 -0.1642 -2.8769 -10.3406 C 0 0 0 0 0 0 -0.7733 -3.0827 -11.5921 C 0 0 0 0 0 0 -0.1376 -2.6307 -12.7619 C 0 0 0 0 0 0 1.0965 -1.9606 -12.6768 C 0 0 0 0 0 0 1.7059 -1.7417 -11.4245 C 0 0 0 0 0 0 2.8697 -1.0722 -11.3910 N 0 0 0 0 0 0 -0.6914 1.6134 -9.9028 C 0 0 0 0 0 0 -1.9650 1.0864 -10.2415 C 0 0 0 0 0 0 -2.1840 0.6485 -11.5541 C 0 0 0 0 0 0 -1.1998 0.7266 -12.5118 C 0 0 0 0 0 0 0.0737 1.2274 -12.2139 C 0 0 0 0 0 0 0.3476 1.6562 -10.8906 C 0 0 0 0 0 0 1.7113 2.1334 -10.5887 N 0 3 0 0 0 0 2.2983 2.7695 -11.4569 O 0 0 0 0 0 0 2.2069 1.8632 -9.4972 O 0 5 0 0 0 0 -1.6698 0.2458 -13.6907 O 0 0 0 0 0 0 -2.9927 -0.1540 -13.4389 C 0 0 0 0 0 0 -3.3073 0.1172 -12.0980 O 0 0 0 0 0 0 -2.1857 2.1113 1.3313 H 0 0 0 0 0 0 -0.8966 1.3562 2.2630 H 0 0 0 0 0 0 -0.5696 2.8165 1.3351 H 0 0 0 0 0 0 -1.2834 0.0687 0.1700 H 0 0 0 0 0 0 0.3180 0.7668 0.1733 H 0 0 0 0 0 0 -2.1068 1.9603 -1.2613 H 0 0 0 0 0 0 -0.5065 2.6605 -1.2581 H 0 0 0 0 0 0 0.3942 0.6021 -2.3775 H 0 0 0 0 0 0 -1.2084 -0.0952 -2.3816 H 0 0 0 0 0 0 -2.0327 1.7967 -3.8032 H 0 0 0 0 0 0 -0.4334 2.4987 -3.8043 H 0 0 0 0 0 0 0.4603 0.4073 -4.9162 H 0 0 0 0 0 0 -1.1614 -0.2444 -4.9632 H 0 0 0 0 0 0 2.1400 -0.0392 -8.3264 H 0 0 0 0 0 0 2.7848 -2.1597 -8.9293 H 0 0 0 0 0 0 1.3537 -2.8230 -8.2013 H 0 0 0 0 0 0 -0.6647 -3.2175 -9.4452 H 0 0 0 0 0 0 -1.7297 -3.5820 -11.6506 H 0 0 0 0 0 0 -0.6033 -2.7807 -13.7245 H 0 0 0 0 0 0 1.5584 -1.6033 -13.5854 H 0 0 0 0 0 0 3.4669 -1.1494 -10.5826 H 0 0 0 0 0 0 3.3662 -0.9291 -12.2596 H 0 0 0 0 0 0 -2.7581 1.0239 -9.5097 H 0 0 0 0 0 0 0.8399 1.2562 -12.9740 H 0 0 0 0 0 0 -3.0926 -1.2238 -13.6252 H 0 0 0 0 0 0 -3.6734 0.3929 -14.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 36 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC04080451 > 10_S_9_25_12_11 > 12_R_14_10_7_13 > 24.1321 > 0.000109468 > 1 > 10_S_9_25_12_11 > 12_R_14_10_7_13 $$$$ ZINC04083459 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.1442 -5.5545 -3.4369 C 0 0 0 0 0 0 6.3880 -4.0979 -3.2486 C 0 0 0 0 0 0 5.5621 -3.0343 -3.0218 C 0 0 0 0 0 0 6.4642 -1.9369 -2.9440 C 0 0 0 0 0 0 7.7212 -2.2997 -3.1076 N 0 0 0 0 0 0 7.6825 -3.6850 -3.3040 O 0 0 0 0 0 0 6.1360 -0.5832 -2.7189 N 0 0 0 0 0 0 4.9301 -0.0251 -2.5356 C 0 0 0 0 0 0 3.8657 -0.6416 -2.5436 O 0 0 0 0 0 0 4.9262 1.4860 -2.3099 C 0 0 0 0 0 0 3.6753 1.9702 -1.5450 C 0 0 0 0 0 0 3.7527 3.4490 -1.1309 C 0 0 0 0 0 0 4.6678 4.1341 -1.5940 O 0 0 0 0 0 0 2.8080 3.9515 -0.2963 N 0 0 0 0 0 0 1.6698 3.1673 0.0686 C 0 0 0 0 0 0 0.5847 3.0412 -0.8293 C 0 0 0 0 0 0 -0.5395 2.2692 -0.4801 C 0 0 0 0 0 0 -0.5847 1.6135 0.7648 C 0 0 0 0 0 0 0.4965 1.7273 1.6594 C 0 0 0 0 0 0 1.6219 2.4988 1.3126 C 0 0 0 0 0 0 2.9038 5.3622 0.1583 C 0 0 1 0 0 0 3.8466 5.8069 -0.1617 H 0 0 0 0 0 0 1.7859 6.1917 -0.4277 C 0 0 0 0 0 0 0.4346 6.1356 -0.0041 C 0 0 0 0 0 0 -0.5415 6.9334 -0.6241 C 0 0 0 0 0 0 -0.2605 7.7846 -1.6242 N 0 0 0 0 0 0 1.0115 7.8503 -2.0519 C 0 0 0 0 0 0 2.0480 7.0845 -1.4908 C 0 0 0 0 0 0 3.0003 5.5280 1.6962 C 0 0 0 0 0 0 3.6667 4.7259 2.3504 O 0 0 0 0 0 0 2.3998 6.5759 2.2831 N 0 0 0 0 0 0 2.3801 6.8491 3.7143 C 0 0 0 0 0 0 1.2509 6.0597 4.4088 C 0 0 0 0 0 0 0.1920 7.0845 4.8395 C 0 0 0 0 0 0 0.5322 8.3714 4.0890 C 0 0 0 0 0 0 2.0527 8.3283 3.9525 C 0 0 0 0 0 0 6.5076 -5.8818 -4.4109 H 0 0 0 0 0 0 6.6610 -6.1324 -2.6709 H 0 0 0 0 0 0 5.0805 -5.7836 -3.3761 H 0 0 0 0 0 0 4.4864 -3.0389 -2.9268 H 0 0 0 0 0 0 6.9307 0.0340 -2.6960 H 0 0 0 0 0 0 4.9850 1.9822 -3.2794 H 0 0 0 0 0 0 5.8252 1.7626 -1.7565 H 0 0 0 0 0 0 3.5446 1.3622 -0.6485 H 0 0 0 0 0 0 2.7890 1.8208 -2.1625 H 0 0 0 0 0 0 0.6067 3.5448 -1.7859 H 0 0 0 0 0 0 -1.3673 2.1788 -1.1687 H 0 0 0 0 0 0 -1.4463 1.0184 1.0315 H 0 0 0 0 0 0 0.4659 1.2181 2.6119 H 0 0 0 0 0 0 2.4481 2.5645 2.0065 H 0 0 0 0 0 0 0.1336 5.4651 0.7899 H 0 0 0 0 0 0 -1.5721 6.8879 -0.3043 H 0 0 0 0 0 0 1.2114 8.5328 -2.8647 H 0 0 0 0 0 0 3.0471 7.1817 -1.8929 H 0 0 0 0 0 0 1.8599 7.1885 1.6883 H 0 0 0 0 0 0 3.3541 6.6049 4.1449 H 0 0 0 0 0 0 0.8159 5.3080 3.7477 H 0 0 0 0 0 0 1.6336 5.5223 5.2776 H 0 0 0 0 0 0 0.2694 7.2576 5.9139 H 0 0 0 0 0 0 -0.8240 6.7434 4.6367 H 0 0 0 0 0 0 0.1809 9.2649 4.6064 H 0 0 0 0 0 0 0.0709 8.3566 3.1003 H 0 0 0 0 0 0 2.5059 8.6503 4.8916 H 0 0 0 0 0 0 2.4287 8.9911 3.1718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC04083459 > 21_S_14_29_23_22 > -27.8226 > 0.00010174 > 1 > 21_S_14_29_23_22 $$$$ ZINC04092008 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 5.9149 7.0320 -2.2022 C 0 0 0 0 0 0 5.7476 7.8500 -0.9387 C 0 0 0 0 0 0 6.7557 7.8459 0.0464 C 0 0 0 0 0 0 6.5928 8.5966 1.2259 C 0 0 0 0 0 0 5.4233 9.3540 1.4239 C 0 0 0 0 0 0 4.4095 9.3672 0.4388 C 0 0 0 0 0 0 4.5755 8.6070 -0.7399 C 0 0 0 0 0 0 3.2238 10.1363 0.6484 N 0 0 0 0 0 0 3.1261 11.5104 0.0861 C 0 0 1 0 0 0 2.2171 12.0060 0.4280 H 0 0 0 0 0 0 4.3014 12.3696 0.5017 C 0 0 0 0 0 0 5.6111 12.2274 -0.0294 C 0 0 0 0 0 0 6.6760 13.0470 0.3895 C 0 0 0 0 0 0 6.4558 14.0391 1.3605 C 0 0 0 0 0 0 5.1722 14.2002 1.9066 C 0 0 0 0 0 0 4.1151 13.3729 1.4825 C 0 0 0 0 0 0 7.4739 14.8427 1.7780 O 0 0 0 0 0 0 2.9658 11.5525 -1.4531 C 0 0 0 0 0 0 2.4491 10.6076 -2.0481 O 0 0 0 0 0 0 3.3392 12.6709 -2.0970 N 0 0 0 0 0 0 3.2497 12.9011 -3.5337 C 0 0 0 0 0 0 1.8882 13.5153 -3.8899 C 0 0 0 0 0 0 4.4123 13.7974 -3.9799 C 0 0 0 0 0 0 2.2278 9.6583 1.4392 C 0 0 0 0 0 0 1.2451 10.3324 1.7595 O 0 0 0 0 0 0 2.3244 8.2215 1.9794 C 0 0 0 0 0 0 1.0288 7.7405 2.6677 C 0 0 0 0 0 0 1.0410 6.2385 2.9473 C 0 0 0 0 0 0 2.1085 5.6891 3.2093 O 0 0 0 0 0 0 -0.1581 5.6323 2.8872 N 0 0 0 0 0 0 -0.4983 4.2697 3.0800 C 0 0 0 0 0 0 -1.8738 3.9758 2.9633 C 0 0 0 0 0 0 -2.3181 2.6526 3.1349 C 0 0 0 0 0 0 -1.3744 1.6546 3.4188 C 0 0 0 0 0 0 -0.0254 2.0275 3.5180 C 0 0 0 0 0 0 0.3944 3.2946 3.3525 N 0 0 0 0 0 0 5.5111 6.0299 -2.0559 H 0 0 0 0 0 0 5.3895 7.4953 -3.0380 H 0 0 0 0 0 0 6.9671 6.9431 -2.4736 H 0 0 0 0 0 0 7.6540 7.2620 -0.0948 H 0 0 0 0 0 0 7.3646 8.5892 1.9818 H 0 0 0 0 0 0 5.3098 9.9320 2.3303 H 0 0 0 0 0 0 3.7996 8.5925 -1.4920 H 0 0 0 0 0 0 5.8096 11.4655 -0.7709 H 0 0 0 0 0 0 7.6560 12.8994 -0.0397 H 0 0 0 0 0 0 4.9983 14.9574 2.6578 H 0 0 0 0 0 0 3.1406 13.5141 1.9288 H 0 0 0 0 0 0 8.3090 14.6325 1.3900 H 0 0 0 0 0 0 3.7602 13.3911 -1.5270 H 0 0 0 0 0 0 3.3452 11.9461 -4.0558 H 0 0 0 0 0 0 1.7356 14.4733 -3.3921 H 0 0 0 0 0 0 1.8019 13.6806 -4.9642 H 0 0 0 0 0 0 1.0718 12.8533 -3.5973 H 0 0 0 0 0 0 4.3743 14.7759 -3.4999 H 0 0 0 0 0 0 5.3744 13.3431 -3.7394 H 0 0 0 0 0 0 4.3891 13.9576 -5.0584 H 0 0 0 0 0 0 3.1559 8.1590 2.6821 H 0 0 0 0 0 0 2.5598 7.5521 1.1504 H 0 0 0 0 0 0 0.1679 7.9797 2.0415 H 0 0 0 0 0 0 0.8912 8.2692 3.6116 H 0 0 0 0 0 0 -0.9301 6.2371 2.6707 H 0 0 0 0 0 0 -2.5961 4.7479 2.7447 H 0 0 0 0 0 0 -3.3668 2.4086 3.0498 H 0 0 0 0 0 0 -1.6718 0.6259 3.5581 H 0 0 0 0 0 0 0.7350 1.2918 3.7347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 M END > ZINC04092008 > 9_S_8_18_11_10 > -33.0193 > 7.44788e-05 > 1 > 9_S_8_18_11_10 $$$$ ZINC04093076 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.6584 0.9730 0.2432 C 0 0 0 0 0 0 -0.6858 1.3464 0.7657 C 0 0 0 0 0 0 -1.8185 1.8476 0.1905 C 0 0 0 0 0 0 -2.7713 1.9830 1.2375 C 0 0 0 0 0 0 -2.1614 1.5386 2.3812 C 0 0 0 0 0 0 -0.8781 1.1674 2.0992 O 0 0 0 0 0 0 -2.5607 1.4130 3.8356 C 0 0 1 0 0 0 -2.0478 2.2358 4.3349 H 0 0 0 0 0 0 -4.0587 1.6460 4.0748 C 0 0 0 0 0 0 -4.4341 2.5162 4.8571 O 0 0 0 0 0 0 -4.9036 0.8306 3.4298 N 0 0 0 0 0 0 -6.3573 0.8784 3.4934 C 0 0 0 0 0 0 -6.9361 -0.5043 3.1869 C 0 0 0 0 0 0 -6.9894 -0.5945 1.6564 C 0 0 0 0 0 0 -6.9752 0.8511 1.1350 C 0 0 0 0 0 0 -6.9164 1.7573 2.3712 C 0 0 0 0 0 0 -2.1737 0.1541 4.5146 N 0 0 0 0 0 0 -1.7079 0.3262 5.9092 C 0 0 0 0 0 0 -0.2190 0.1132 6.1627 C 0 0 0 0 0 0 0.7584 0.6597 5.3068 C 0 0 0 0 0 0 2.1121 0.4097 5.5826 C 0 0 0 0 0 0 2.4375 -0.3854 6.6931 C 0 0 0 0 0 0 1.5128 -0.9032 7.5241 N 0 0 0 0 0 0 0.2175 -0.6479 7.2657 C 0 0 0 0 0 0 -2.1320 -1.0317 3.8446 C 0 0 0 0 0 0 -2.7890 -1.2349 2.8196 O 0 0 0 0 0 0 -1.2748 -2.1176 4.3617 C 0 0 0 0 0 0 0.0059 -2.5344 4.0980 C 0 0 0 0 0 0 0.3991 -3.6250 4.9718 C 0 0 0 0 0 0 -0.5501 -4.0380 5.7994 N 0 0 0 0 0 0 -1.9519 -3.1459 5.5726 S 0 0 0 0 0 0 1.7530 -4.2872 4.9975 C 0 0 0 0 0 0 2.6315 -4.1223 4.1536 O 0 0 0 0 0 0 1.9545 -5.0828 6.0439 N 0 0 0 0 0 0 0.8590 -1.9653 3.1265 N 0 0 0 0 0 0 0.6486 -0.0427 -0.1520 H 0 0 0 0 0 0 1.4112 1.0221 1.0305 H 0 0 0 0 0 0 0.9641 1.6461 -0.5577 H 0 0 0 0 0 0 -1.9460 2.0894 -0.8548 H 0 0 0 0 0 0 -3.7830 2.3554 1.1600 H 0 0 0 0 0 0 -4.4869 0.1298 2.8258 H 0 0 0 0 0 0 -6.6780 1.2299 4.4767 H 0 0 0 0 0 0 -6.3693 -1.3200 3.6386 H 0 0 0 0 0 0 -7.9507 -0.5613 3.5844 H 0 0 0 0 0 0 -7.8709 -1.1420 1.3204 H 0 0 0 0 0 0 -6.1148 -1.1292 1.2820 H 0 0 0 0 0 0 -7.8478 1.0733 0.5196 H 0 0 0 0 0 0 -6.0922 1.0086 0.5138 H 0 0 0 0 0 0 -7.9274 2.0707 2.6358 H 0 0 0 0 0 0 -6.3350 2.6655 2.2048 H 0 0 0 0 0 0 -1.9687 1.3129 6.2951 H 0 0 0 0 0 0 -2.2761 -0.3624 6.5362 H 0 0 0 0 0 0 0.4799 1.2501 4.4463 H 0 0 0 0 0 0 2.8878 0.7989 4.9407 H 0 0 0 0 0 0 3.4688 -0.6085 6.9234 H 0 0 0 0 0 0 -0.4950 -1.0868 7.9486 H 0 0 0 0 0 0 1.1881 -5.1606 6.6972 H 0 0 0 0 0 0 2.8345 -5.5526 6.1588 H 0 0 0 0 0 0 0.4683 -1.4575 2.3444 H 0 0 0 0 0 0 1.7349 -2.4460 2.9386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04093076 > 7_S_17_9_5_8 > 6.68858 > 9.36838e-05 > 1 > 7_S_17_9_5_8 $$$$ ZINC04101600 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.2377 9.5110 4.5416 C 0 0 0 0 0 0 3.2035 8.5054 4.0750 C 0 0 0 0 0 0 2.9052 8.3858 2.7011 C 0 0 0 0 0 0 1.9211 7.4749 2.2693 C 0 0 0 0 0 0 1.2475 6.6778 3.2164 C 0 0 0 0 0 0 1.5263 6.8058 4.5918 C 0 0 0 0 0 0 2.5075 7.7219 5.0197 C 0 0 0 0 0 0 0.0397 5.4786 2.6655 S 0 0 0 0 0 0 -0.3809 4.6210 3.7815 O 0 0 0 0 0 0 -0.9316 6.1328 1.7832 O 0 0 0 0 0 0 0.9113 4.4321 1.6031 N 0 0 0 0 0 0 1.7569 3.4213 1.9329 C 0 0 0 0 0 0 1.8931 2.5670 -0.4684 C 0 0 0 0 0 0 3.1985 2.3227 -1.2520 C 0 0 0 0 0 0 3.9771 3.5579 -1.4066 N 0 0 2 0 0 0 4.4612 4.4725 -0.0452 S 0 0 0 0 0 0 3.3152 5.3224 0.3072 O 0 0 0 0 0 0 4.9227 3.5032 0.9635 O 0 0 0 0 0 0 5.8440 5.4474 -0.6324 C 0 0 0 0 0 0 5.8077 6.8518 -0.5224 C 0 0 0 0 0 0 6.8986 7.6116 -0.9905 C 0 0 0 0 0 0 8.0120 6.9654 -1.5651 C 0 0 0 0 0 0 8.0392 5.5605 -1.6770 C 0 0 0 0 0 0 6.9507 4.7962 -1.2109 C 0 0 0 0 0 0 2.2869 3.1862 3.3394 C 0 0 0 0 0 0 4.4035 2.4030 4.3859 C 0 0 0 0 0 0 5.9280 2.6227 4.4772 C 0 0 0 0 0 0 6.1649 3.9661 4.8681 O 0 0 0 0 0 0 5.6954 4.9103 3.9200 C 0 0 0 0 0 0 4.1645 4.7638 3.8038 C 0 0 0 0 0 0 3.7617 10.4708 4.7481 H 0 0 0 0 0 0 4.7311 9.1768 5.4552 H 0 0 0 0 0 0 5.0060 9.6716 3.7844 H 0 0 0 0 0 0 3.4118 9.0138 1.9799 H 0 0 0 0 0 0 1.6780 7.4018 1.2187 H 0 0 0 0 0 0 0.9790 6.2208 5.3187 H 0 0 0 0 0 0 2.7092 7.8395 6.0768 H 0 0 0 0 0 0 0.6314 4.6356 0.6559 H 0 0 0 0 0 0 1.1838 1.7689 -0.6982 H 0 0 0 0 0 0 1.4221 3.4969 -0.7883 H 0 0 0 0 0 0 3.8224 1.5677 -0.7701 H 0 0 0 0 0 0 2.9684 1.9309 -2.2453 H 0 0 0 0 0 0 3.7179 4.1435 -2.2054 H 0 0 0 0 0 0 4.9511 7.3469 -0.0893 H 0 0 0 0 0 0 6.8855 8.6909 -0.9174 H 0 0 0 0 0 0 8.8474 7.5505 -1.9278 H 0 0 0 0 0 0 8.8955 5.0742 -2.1252 H 0 0 0 0 0 0 6.9644 3.7192 -1.2986 H 0 0 0 0 0 0 1.8045 3.8058 4.0905 H 0 0 0 0 0 0 2.0196 2.1636 3.6148 H 0 0 0 0 0 0 3.9653 2.5078 5.3812 H 0 0 0 0 0 0 4.2090 1.3787 4.0631 H 0 0 0 0 0 0 6.4209 2.4084 3.5270 H 0 0 0 0 0 0 6.3640 1.9541 5.2209 H 0 0 0 0 0 0 6.1914 4.7665 2.9589 H 0 0 0 0 0 0 5.9523 5.9141 4.2613 H 0 0 0 0 0 0 3.7996 5.4613 3.0511 H 0 0 0 0 0 0 3.7164 5.0458 4.7583 H 0 0 0 0 0 0 2.1510 2.5304 0.9862 N 0 3 0 0 0 0 2.6597 1.7032 1.2754 H 0 0 0 0 0 0 3.7699 3.3732 3.4507 N 0 3 0 0 0 0 4.1988 3.2064 2.5388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 25 1 0 0 0 12 59 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 59 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 61 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 2 59 1 61 1 M END > ZINC04101600 > 71.7561 > 7.15921e-05 > 1 > 15_R_16_14_43 $$$$ ZINC04103307 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -4.3999 2.3701 4.1737 C 0 0 0 0 0 0 -3.2829 2.3300 3.1167 C 0 0 0 0 0 0 -3.6896 1.3488 1.9998 C 0 0 0 0 0 0 -2.9224 3.7432 2.5581 C 0 0 1 0 0 0 -3.7783 4.1018 1.9890 H 0 0 0 0 0 0 -2.6481 4.7984 3.6042 C 0 0 0 0 0 0 -1.6000 4.7799 4.4177 N 0 0 0 0 0 0 -1.7181 5.9396 5.1487 N 0 0 0 0 0 0 -2.7619 6.6202 4.7826 N 0 0 0 0 0 0 -3.3724 5.9174 3.7988 N 0 0 0 0 0 0 -4.5561 6.4677 3.1514 C 0 0 0 0 0 0 -5.7730 5.5755 3.3139 C 0 0 0 0 0 0 -6.4323 5.0527 2.1796 C 0 0 0 0 0 0 -7.5679 4.2348 2.3378 C 0 0 0 0 0 0 -8.0532 3.9436 3.6271 C 0 0 0 0 0 0 -7.4066 4.4743 4.7596 C 0 0 0 0 0 0 -6.2698 5.2905 4.6041 C 0 0 0 0 0 0 -0.5349 2.9354 2.1284 C 0 0 0 0 0 0 0.8130 3.4413 1.5873 C 0 0 0 0 0 0 2.0219 2.6988 2.1717 C 0 0 0 0 0 0 3.1661 3.2041 1.5252 O 0 0 0 0 0 0 -1.9650 3.7368 0.2316 C 0 0 0 0 0 0 -1.2515 4.8410 -0.5486 C 0 0 0 0 0 0 -0.5042 4.5755 -1.6439 C 0 0 0 0 0 0 0.1648 5.6325 -2.4046 C 0 0 0 0 0 0 0.9581 5.3594 -3.5426 C 0 0 0 0 0 0 1.5518 6.4515 -4.1964 C 0 0 0 0 0 0 1.3765 7.7478 -3.7553 C 0 0 0 0 0 0 0.5948 8.0475 -2.6275 C 0 0 0 0 0 0 -0.0135 6.9640 -1.9518 C 0 0 0 0 0 0 -0.8126 7.1876 -0.8030 N 0 0 0 0 0 0 -0.9137 8.1411 -0.4856 H 0 0 0 0 0 0 -1.4119 6.2254 -0.0789 C 0 0 0 0 0 0 -2.0306 6.4923 0.9487 O 0 0 0 0 0 0 2.0559 8.5984 -4.5645 O 0 0 0 0 0 0 2.6739 7.7947 -5.5381 C 0 0 0 0 0 0 2.3462 6.4495 -5.2955 O 0 0 0 0 0 0 -5.3438 2.7053 3.7455 H 0 0 0 0 0 0 -4.5775 1.3796 4.5955 H 0 0 0 0 0 0 -4.1582 3.0257 5.0116 H 0 0 0 0 0 0 -2.4233 1.9127 3.6406 H 0 0 0 0 0 0 -2.8917 1.1771 1.2792 H 0 0 0 0 0 0 -3.9480 0.3731 2.4155 H 0 0 0 0 0 0 -4.5649 1.7045 1.4537 H 0 0 0 0 0 0 -4.7804 7.4456 3.5820 H 0 0 0 0 0 0 -4.3387 6.6388 2.0981 H 0 0 0 0 0 0 -6.0902 5.2885 1.1822 H 0 0 0 0 0 0 -8.0819 3.8422 1.4715 H 0 0 0 0 0 0 -8.9319 3.3252 3.7487 H 0 0 0 0 0 0 -7.7891 4.2616 5.7484 H 0 0 0 0 0 0 -5.7878 5.7012 5.4816 H 0 0 0 0 0 0 -0.4518 2.9019 3.2137 H 0 0 0 0 0 0 -0.6935 1.9027 1.8153 H 0 0 0 0 0 0 0.8443 3.3357 0.5030 H 0 0 0 0 0 0 0.9244 4.5060 1.8021 H 0 0 0 0 0 0 2.1044 2.8617 3.2481 H 0 0 0 0 0 0 1.9526 1.6232 1.9996 H 0 0 0 0 0 0 3.9474 2.8191 1.9028 H 0 0 0 0 0 0 -3.0276 3.8574 0.0166 H 0 0 0 0 0 0 -1.6993 2.7577 -0.1700 H 0 0 0 0 0 0 -0.3827 3.5637 -2.0040 H 0 0 0 0 0 0 1.1117 4.3547 -3.9080 H 0 0 0 0 0 0 0.4766 9.0714 -2.3042 H 0 0 0 0 0 0 2.3248 8.0852 -6.5301 H 0 0 0 0 0 0 3.7561 7.9241 -5.4880 H 0 0 0 0 0 0 -1.6865 3.7931 1.7024 N 0 3 1 0 0 0 -1.3870 4.7487 1.8773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 66 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 22 66 1 0 0 0 23 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 37 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04103307 > 4_S_66_6_2_5 > 66_S_4_22_18_67 > 40.0123 > 9.80274e-05 > 1 > 4_S_66_6_2_5 > 66_S_4_22_18_67 $$$$ ZINC04103307 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -4.3219 2.3219 4.2597 C 0 0 0 0 0 0 -3.2254 2.3248 3.1804 C 0 0 0 0 0 0 -3.6109 1.3187 2.0781 C 0 0 0 0 0 0 -2.9490 3.7494 2.6032 C 0 0 1 0 0 0 -3.8370 4.0488 2.0506 H 0 0 0 0 0 0 -2.7099 4.8295 3.6280 C 0 0 0 0 0 0 -1.6466 4.8765 4.4195 N 0 0 0 0 0 0 -1.7956 6.0553 5.1143 N 0 0 0 0 0 0 -2.8694 6.6859 4.7440 N 0 0 0 0 0 0 -3.4725 5.9258 3.7998 N 0 0 0 0 0 0 -4.6804 6.4125 3.1468 C 0 0 0 0 0 0 -5.8554 5.4693 3.3274 C 0 0 0 0 0 0 -6.5009 4.9075 2.2038 C 0 0 0 0 0 0 -7.5962 4.0398 2.3798 C 0 0 0 0 0 0 -8.0561 3.7382 3.6760 C 0 0 0 0 0 0 -7.4245 4.3083 4.7977 C 0 0 0 0 0 0 -6.3274 5.1737 4.6247 C 0 0 0 0 0 0 -0.5480 3.0355 2.1068 C 0 0 0 0 0 0 0.7819 3.5848 1.5620 C 0 0 0 0 0 0 2.0152 2.8720 2.1327 C 0 0 0 0 0 0 3.1415 3.4116 1.4827 O 0 0 0 0 0 0 -2.0473 3.8750 0.2685 C 0 0 0 0 0 0 -1.2619 4.9302 -0.5036 C 0 0 0 0 0 0 -0.5793 4.5931 -1.6915 C 0 0 0 0 0 0 0.1234 5.5977 -2.3839 C 0 0 0 0 0 0 0.8180 5.2780 -3.5748 C 0 0 0 0 0 0 1.5014 6.3148 -4.2248 C 0 0 0 0 0 0 1.5040 7.6014 -3.7324 C 0 0 0 0 0 0 0.8225 7.9405 -2.5555 C 0 0 0 0 0 0 0.1198 6.9298 -1.8653 C 0 0 0 0 0 0 -0.5462 7.2327 -0.7268 N 0 0 0 0 0 0 -1.6552 7.5622 1.1939 H 0 0 0 0 0 0 -1.2107 6.2737 -0.0816 C 0 0 0 0 0 0 -1.8237 6.6312 1.0758 O 0 0 0 0 0 0 2.2357 8.3997 -4.5487 O 0 0 0 0 0 0 2.7029 7.5690 -5.5817 C 0 0 0 0 0 0 2.2306 6.2624 -5.3653 O 0 0 0 0 0 0 -5.2883 2.6125 3.8492 H 0 0 0 0 0 0 -4.4466 1.3271 4.6902 H 0 0 0 0 0 0 -4.0926 2.9927 5.0890 H 0 0 0 0 0 0 -2.3377 1.9515 3.6900 H 0 0 0 0 0 0 -2.8280 1.1874 1.3331 H 0 0 0 0 0 0 -3.8036 0.3322 2.5039 H 0 0 0 0 0 0 -4.5205 1.6237 1.5579 H 0 0 0 0 0 0 -4.9482 7.3863 3.5619 H 0 0 0 0 0 0 -4.4675 6.5730 2.0899 H 0 0 0 0 0 0 -6.1808 5.1497 1.2006 H 0 0 0 0 0 0 -8.1003 3.6168 1.5219 H 0 0 0 0 0 0 -8.9047 3.0817 3.8110 H 0 0 0 0 0 0 -7.7887 4.0875 5.7918 H 0 0 0 0 0 0 -5.8578 5.6135 5.4948 H 0 0 0 0 0 0 -0.4468 2.9900 3.1906 H 0 0 0 0 0 0 -0.6834 2.0057 1.7751 H 0 0 0 0 0 0 0.8100 3.4868 0.4771 H 0 0 0 0 0 0 0.8644 4.6509 1.7827 H 0 0 0 0 0 0 2.1009 3.0299 3.2096 H 0 0 0 0 0 0 1.9741 1.7961 1.9537 H 0 0 0 0 0 0 3.9356 3.0460 1.8525 H 0 0 0 0 0 0 -3.0970 4.1006 0.0771 H 0 0 0 0 0 0 -1.8767 2.8843 -0.1559 H 0 0 0 0 0 0 -0.5874 3.5830 -2.0758 H 0 0 0 0 0 0 0.8367 4.2802 -3.9865 H 0 0 0 0 0 0 0.8398 8.9546 -2.1893 H 0 0 0 0 0 0 2.3394 7.9375 -6.5420 H 0 0 0 0 0 0 3.7939 7.5693 -5.5876 H 0 0 0 0 0 0 -1.7331 3.8702 1.7280 N 0 3 1 0 0 0 -1.4520 4.8271 1.9241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 66 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 22 66 1 0 0 0 23 33 2 0 0 0 23 24 1 0 0 0 24 61 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 37 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04103307 > 4_S_66_6_2_5 > 66_S_4_22_18_67 > -2.02226 > 4.93214e-05 > 1 > 4_S_66_6_2_5 > 66_S_4_22_18_67 $$$$ ZINC04110642 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.8002 -2.2880 -4.4430 C 0 0 0 0 0 0 4.3276 -3.4676 -3.8849 C 0 0 0 0 0 0 3.5295 -4.2692 -3.0465 C 0 0 0 0 0 0 2.1995 -3.8897 -2.7605 C 0 0 0 0 0 0 1.6713 -2.7098 -3.3295 C 0 0 0 0 0 0 2.4724 -1.9108 -4.1676 C 0 0 0 0 0 0 1.3420 -4.7380 -1.8414 C 0 0 0 0 0 0 0.1072 -4.6948 0.2970 C 0 0 0 0 0 0 -0.0968 -3.9261 1.6133 C 0 0 0 0 0 0 1.1942 -3.8802 2.4488 C 0 0 0 0 0 0 2.3589 -3.3533 1.5894 C 0 0 0 0 0 0 2.5028 -4.1327 0.2738 C 0 0 0 0 0 0 1.0156 -3.0045 3.5973 N 0 0 0 0 0 0 1.6817 -3.1171 4.7554 C 0 0 0 0 0 0 2.3853 -4.0927 5.0011 O 0 0 0 0 0 0 1.5890 -1.9692 5.7745 C 0 0 0 0 0 0 0.9954 -0.6259 5.2762 C 0 0 0 0 0 0 1.7244 -0.0816 4.1172 N 0 0 1 0 0 0 0.8936 0.3800 2.6899 S 0 0 0 0 0 0 1.9198 0.5864 1.6605 O 0 0 0 0 0 0 -0.1671 -0.6185 2.4851 O 0 0 0 0 0 0 0.1695 1.9569 3.1366 C 0 0 0 0 0 0 -1.1270 1.9989 3.6876 C 0 0 0 0 0 0 -1.6944 3.2383 4.0479 C 0 0 0 0 0 0 -0.9636 4.4278 3.8470 C 0 0 0 0 0 0 0.3401 4.3791 3.2995 C 0 0 0 0 0 0 0.9089 3.1399 2.9409 C 0 0 0 0 0 0 1.1133 5.6774 3.1395 C 0 0 0 0 0 0 0.1748 6.8737 2.8917 C 0 0 0 0 0 0 -1.0366 6.8644 3.8308 C 0 0 0 0 0 0 -1.5466 7.9148 4.2016 O 0 0 0 0 0 0 -1.5306 5.6752 4.2021 N 0 0 0 0 0 0 4.4132 -1.6755 -5.0904 H 0 0 0 0 0 0 5.3457 -3.7572 -4.1075 H 0 0 0 0 0 0 3.9529 -5.1745 -2.6337 H 0 0 0 0 0 0 0.6513 -2.4050 -3.1415 H 0 0 0 0 0 0 2.0703 -1.0083 -4.6077 H 0 0 0 0 0 0 1.7433 -5.7507 -1.7680 H 0 0 0 0 0 0 0.3559 -4.8292 -2.3009 H 0 0 0 0 0 0 0.3037 -5.7481 0.5075 H 0 0 0 0 0 0 -0.8177 -4.6576 -0.2814 H 0 0 0 0 0 0 -0.8957 -4.3911 2.1941 H 0 0 0 0 0 0 -0.4387 -2.9154 1.3874 H 0 0 0 0 0 0 1.4244 -4.8933 2.7890 H 0 0 0 0 0 0 2.2128 -2.2932 1.3713 H 0 0 0 0 0 0 3.2917 -3.4151 2.1539 H 0 0 0 0 0 0 2.8054 -5.1610 0.4806 H 0 0 0 0 0 0 3.3073 -3.6800 -0.3075 H 0 0 0 0 0 0 0.5021 -2.1399 3.4506 H 0 0 0 0 0 0 1.0048 -2.3306 6.6215 H 0 0 0 0 0 0 2.5941 -1.7967 6.1616 H 0 0 0 0 0 0 -0.0585 -0.7612 5.0288 H 0 0 0 0 0 0 1.0205 0.1088 6.0819 H 0 0 0 0 0 0 2.4964 0.5487 4.3387 H 0 0 0 0 0 0 -1.6814 1.0829 3.8292 H 0 0 0 0 0 0 -2.6903 3.2693 4.4673 H 0 0 0 0 0 0 1.9031 3.0877 2.5205 H 0 0 0 0 0 0 1.6953 5.8472 4.0463 H 0 0 0 0 0 0 1.8245 5.5897 2.3176 H 0 0 0 0 0 0 0.7156 7.8155 2.9900 H 0 0 0 0 0 0 -0.2096 6.8369 1.8722 H 0 0 0 0 0 0 -2.3702 5.6929 4.7606 H 0 0 0 0 0 0 1.2283 -4.1223 -0.4951 N 0 3 0 0 0 0 1.0084 -3.1493 -0.6636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 63 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 63 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 63 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04110642 > 4.44633 > 0.000103162 > 1 > 18_S_19_17_54 $$$$ ZINC04111841 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 0.0071 2.7002 0.5671 C 0 0 0 0 0 0 0.5537 1.4371 -0.0685 C 0 0 0 0 0 0 0.0254 0.1804 0.2965 C 0 0 0 0 0 0 0.5314 -0.9965 -0.2902 C 0 0 0 0 0 0 1.5633 -0.9075 -1.2438 C 0 0 0 0 0 0 2.0951 0.3425 -1.6140 C 0 0 0 0 0 0 1.5883 1.5174 -1.0247 C 0 0 0 0 0 0 2.2110 -2.4015 -1.9921 S 0 0 0 0 0 0 3.6097 -2.2029 -2.4031 O 0 0 0 0 0 0 1.8675 -3.5810 -1.1919 O 0 0 0 0 0 0 1.3136 -2.5704 -3.4463 N 0 0 2 0 0 0 1.7312 -1.8910 -4.6761 C 0 0 0 0 0 0 2.5214 -2.8671 -5.5731 C 0 0 0 0 0 0 4.4536 -3.8167 -4.1905 C 0 0 0 0 0 0 3.6633 -4.9862 -3.6274 C 0 0 0 0 0 0 4.0164 -6.3128 -5.7126 C 0 0 0 0 0 0 4.3460 -7.7150 -6.2708 C 0 0 0 0 0 0 3.4151 -8.6387 -5.7306 O 0 0 0 0 0 0 3.5054 -8.7647 -4.3193 C 0 0 0 0 0 0 3.1540 -7.4003 -3.6916 C 0 0 0 0 0 0 5.7043 -3.6264 -3.6988 N 0 0 0 0 0 0 6.7970 -2.3588 -4.1392 S 0 0 0 0 0 0 8.1198 -2.9651 -3.9553 O 0 0 0 0 0 0 6.3335 -1.8892 -5.4554 O 0 0 0 0 0 0 6.5108 -1.0999 -2.8966 C 0 0 0 0 0 0 5.8632 0.1000 -3.2554 C 0 0 0 0 0 0 5.5977 1.0691 -2.2683 C 0 0 0 0 0 0 5.9710 0.8343 -0.9288 C 0 0 0 0 0 0 6.6309 -0.3630 -0.5791 C 0 0 0 0 0 0 6.9091 -1.3308 -1.5647 C 0 0 0 0 0 0 5.6731 1.8769 0.1307 C 0 0 0 0 0 0 -0.3176 2.5135 1.5916 H 0 0 0 0 0 0 0.7627 3.4861 0.5967 H 0 0 0 0 0 0 -0.8485 3.0704 0.0013 H 0 0 0 0 0 0 -0.7663 0.1168 1.0312 H 0 0 0 0 0 0 0.1344 -1.9602 -0.0040 H 0 0 0 0 0 0 2.8909 0.4000 -2.3394 H 0 0 0 0 0 0 1.9946 2.4803 -1.3030 H 0 0 0 0 0 0 0.3079 -2.5275 -3.2550 H 0 0 0 0 0 0 0.8403 -1.5465 -5.2054 H 0 0 0 0 0 0 2.3082 -0.9957 -4.4357 H 0 0 0 0 0 0 2.0262 -3.8347 -5.6533 H 0 0 0 0 0 0 2.5441 -2.4605 -6.5861 H 0 0 0 0 0 0 3.8181 -5.0311 -2.5470 H 0 0 0 0 0 0 2.5942 -4.8233 -3.7527 H 0 0 0 0 0 0 3.0348 -6.0097 -6.0824 H 0 0 0 0 0 0 4.7400 -5.5926 -6.0976 H 0 0 0 0 0 0 5.3675 -8.0151 -6.0296 H 0 0 0 0 0 0 4.2610 -7.7208 -7.3584 H 0 0 0 0 0 0 4.5030 -9.0972 -4.0269 H 0 0 0 0 0 0 2.8035 -9.5295 -3.9836 H 0 0 0 0 0 0 3.2506 -7.4637 -2.6057 H 0 0 0 0 0 0 2.1041 -7.1784 -3.8964 H 0 0 0 0 0 0 6.0412 -4.0907 -2.8682 H 0 0 0 0 0 0 5.5829 0.2884 -4.2814 H 0 0 0 0 0 0 5.1120 1.9973 -2.5388 H 0 0 0 0 0 0 6.9355 -0.5341 0.4450 H 0 0 0 0 0 0 7.4337 -2.2357 -1.2950 H 0 0 0 0 0 0 5.8213 2.8837 -0.2622 H 0 0 0 0 0 0 4.6402 1.7911 0.4701 H 0 0 0 0 0 0 6.3266 1.7609 0.9964 H 0 0 0 0 0 0 3.9211 -2.9846 -5.1264 N 0 3 0 0 0 0 4.5481 -2.2838 -5.5267 H 0 0 0 0 0 0 4.0174 -6.3089 -4.2245 N 0 3 0 0 0 0 4.9581 -6.5490 -3.9388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 62 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 62 2 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 64 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 64 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 64 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC04111841 > 72.0233 > 6.97766e-05 > 1 > 11_S_8_12_39 $$$$ ZINC04112515 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.6760 9.7425 4.7567 C 0 0 0 0 0 0 3.7076 8.7156 4.2034 C 0 0 0 0 0 0 3.4820 8.6388 2.8129 C 0 0 0 0 0 0 2.5614 7.7062 2.2964 C 0 0 0 0 0 0 1.8836 6.8398 3.1749 C 0 0 0 0 0 0 2.0867 6.9259 4.5674 C 0 0 0 0 0 0 3.0016 7.8662 5.0809 C 0 0 0 0 0 0 0.7502 5.6180 2.5242 S 0 0 0 0 0 0 0.2726 4.7460 3.6057 O 0 0 0 0 0 0 -0.1719 6.2537 1.5780 O 0 0 0 0 0 0 1.6999 4.5737 1.5266 N 0 0 0 0 0 0 2.4430 3.5149 1.9366 C 0 0 0 0 0 0 2.2305 2.3621 -0.3240 C 0 0 0 0 0 0 3.2267 2.9996 -1.3101 C 0 0 0 0 0 0 3.4263 4.4143 -0.9762 N 0 0 1 0 0 0 4.8387 4.8869 -0.1242 S 0 0 0 0 0 0 4.4980 6.1803 0.4722 O 0 0 0 0 0 0 5.1715 3.7678 0.7742 O 0 0 0 0 0 0 6.0828 5.0696 -1.4020 C 0 0 0 0 0 0 6.2173 6.3061 -2.0636 C 0 0 0 0 0 0 7.1875 6.4497 -3.0755 C 0 0 0 0 0 0 8.0148 5.3609 -3.4174 C 0 0 0 0 0 0 7.8787 4.1275 -2.7489 C 0 0 0 0 0 0 6.9100 3.9787 -1.7359 C 0 0 0 0 0 0 3.0125 3.3956 3.3423 C 0 0 0 0 0 0 4.8776 5.0317 3.8037 C 0 0 0 0 0 0 6.3741 4.9258 4.0798 C 0 0 0 0 0 0 6.5640 3.4977 4.6008 C 0 0 0 0 0 0 5.2762 2.7454 4.2302 C 0 0 0 0 0 0 4.1621 10.6893 4.9297 H 0 0 0 0 0 0 5.1058 9.4139 5.7036 H 0 0 0 0 0 0 5.4965 9.9258 4.0618 H 0 0 0 0 0 0 4.0002 9.3107 2.1409 H 0 0 0 0 0 0 2.3766 7.6668 1.2323 H 0 0 0 0 0 0 1.5276 6.2940 5.2441 H 0 0 0 0 0 0 3.1444 7.9523 6.1505 H 0 0 0 0 0 0 1.4898 4.7500 0.5542 H 0 0 0 0 0 0 2.1229 1.3016 -0.5617 H 0 0 0 0 0 0 1.2354 2.7939 -0.4430 H 0 0 0 0 0 0 4.1808 2.4680 -1.3196 H 0 0 0 0 0 0 2.8313 2.9288 -2.3260 H 0 0 0 0 0 0 3.2943 5.0363 -1.7823 H 0 0 0 0 0 0 5.5876 7.1426 -1.7952 H 0 0 0 0 0 0 7.3040 7.3945 -3.5898 H 0 0 0 0 0 0 8.7611 5.4750 -4.1932 H 0 0 0 0 0 0 8.5235 3.3008 -3.0160 H 0 0 0 0 0 0 6.8100 3.0355 -1.2204 H 0 0 0 0 0 0 2.5054 4.0306 4.0647 H 0 0 0 0 0 0 2.8208 2.3772 3.6868 H 0 0 0 0 0 0 4.6556 5.7902 3.0534 H 0 0 0 0 0 0 4.3682 5.3056 4.7292 H 0 0 0 0 0 0 6.7248 5.6822 4.7850 H 0 0 0 0 0 0 6.9365 5.0617 3.1537 H 0 0 0 0 0 0 6.7102 3.4938 5.6832 H 0 0 0 0 0 0 7.4490 3.0351 4.1593 H 0 0 0 0 0 0 4.7313 2.4999 5.1448 H 0 0 0 0 0 0 5.4878 1.8096 3.7100 H 0 0 0 0 0 0 2.6835 2.4859 1.0792 N 0 3 0 0 0 0 3.2254 1.6901 1.3943 H 0 0 0 0 0 0 4.4810 3.6697 3.3861 N 0 3 0 0 0 0 4.8583 3.5760 2.4407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 25 1 0 0 0 12 58 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 58 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 60 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC04112515 > 76.6213 > 6.88147e-05 > 1 > 15_S_16_14_42 $$$$ ZINC04112533 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 0.4483 3.0189 0.4605 C 0 0 0 0 0 0 0.9210 1.7231 -0.1685 C 0 0 0 0 0 0 0.3031 0.5040 0.1829 C 0 0 0 0 0 0 0.7402 -0.7031 -0.3977 C 0 0 0 0 0 0 1.7936 -0.6817 -1.3315 C 0 0 0 0 0 0 2.4149 0.5305 -1.6881 C 0 0 0 0 0 0 1.9766 1.7356 -1.1049 C 0 0 0 0 0 0 2.3535 -2.2144 -2.0723 S 0 0 0 0 0 0 3.7684 -2.1093 -2.4618 O 0 0 0 0 0 0 1.9213 -3.3719 -1.2829 O 0 0 0 0 0 0 1.4711 -2.3248 -3.5412 N 0 0 2 0 0 0 1.9582 -1.6801 -4.7640 C 0 0 0 0 0 0 2.6918 -2.7136 -5.6445 C 0 0 0 0 0 0 4.5351 -3.7835 -4.2224 C 0 0 0 0 0 0 3.6582 -4.8865 -3.6528 C 0 0 0 0 0 0 3.8958 -6.2940 -5.6976 C 0 0 0 0 0 0 4.3231 -7.6779 -6.2167 C 0 0 0 0 0 0 3.4664 -8.7905 -5.5976 C 0 0 0 0 0 0 3.4918 -8.6938 -4.0662 C 0 0 0 0 0 0 3.0828 -7.2885 -3.5920 C 0 0 0 0 0 0 5.7909 -3.6708 -3.7173 N 0 0 0 0 0 0 6.9690 -2.4793 -4.1541 S 0 0 0 0 0 0 8.2469 -3.1720 -3.9606 O 0 0 0 0 0 0 6.5448 -1.9829 -5.4737 O 0 0 0 0 0 0 6.7585 -1.2024 -2.9149 C 0 0 0 0 0 0 6.1840 0.0332 -3.2768 C 0 0 0 0 0 0 5.9759 1.0185 -2.2919 C 0 0 0 0 0 0 6.3334 0.7647 -0.9516 C 0 0 0 0 0 0 6.9204 -0.4691 -0.5988 C 0 0 0 0 0 0 7.1410 -1.4539 -1.5820 C 0 0 0 0 0 0 6.0985 1.8263 0.1049 C 0 0 0 0 0 0 0.0925 2.8527 1.4782 H 0 0 0 0 0 0 1.2542 3.7524 0.5067 H 0 0 0 0 0 0 -0.3696 3.4467 -0.1201 H 0 0 0 0 0 0 -0.5046 0.4925 0.9027 H 0 0 0 0 0 0 0.2743 -1.6384 -0.1213 H 0 0 0 0 0 0 3.2264 0.5362 -2.3982 H 0 0 0 0 0 0 2.4516 2.6697 -1.3725 H 0 0 0 0 0 0 0.4692 -2.1995 -3.3655 H 0 0 0 0 0 0 1.1039 -1.2741 -5.3099 H 0 0 0 0 0 0 2.5933 -0.8274 -4.5148 H 0 0 0 0 0 0 2.1308 -3.6441 -5.7304 H 0 0 0 0 0 0 2.7596 -2.3132 -6.6582 H 0 0 0 0 0 0 3.7913 -4.9143 -2.5691 H 0 0 0 0 0 0 2.6033 -4.6652 -3.8066 H 0 0 0 0 0 0 2.8856 -6.0678 -6.0456 H 0 0 0 0 0 0 4.5566 -5.5398 -6.1271 H 0 0 0 0 0 0 5.3769 -7.8598 -5.9964 H 0 0 0 0 0 0 4.2362 -7.7135 -7.3049 H 0 0 0 0 0 0 3.8288 -9.7695 -5.9191 H 0 0 0 0 0 0 2.4386 -8.7171 -5.9589 H 0 0 0 0 0 0 4.4873 -8.9461 -3.6960 H 0 0 0 0 0 0 2.8184 -9.4413 -3.6408 H 0 0 0 0 0 0 3.1556 -7.2447 -2.5032 H 0 0 0 0 0 0 2.0344 -7.1065 -3.8392 H 0 0 0 0 0 0 6.0925 -4.1475 -2.8796 H 0 0 0 0 0 0 5.9168 0.2363 -4.3035 H 0 0 0 0 0 0 5.5474 1.9738 -2.5646 H 0 0 0 0 0 0 7.2143 -0.6557 0.4259 H 0 0 0 0 0 0 7.6113 -2.3876 -1.3100 H 0 0 0 0 0 0 6.3288 2.8189 -0.2846 H 0 0 0 0 0 0 5.0569 1.8190 0.4278 H 0 0 0 0 0 0 6.7274 1.6614 0.9808 H 0 0 0 0 0 0 4.0727 -2.9287 -5.1753 N 0 3 0 0 0 0 4.7525 -2.2741 -5.5701 H 0 0 0 0 0 0 3.9447 -6.2402 -4.2103 N 0 3 0 0 0 0 4.8876 -6.5007 -3.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 64 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 64 2 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 66 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 66 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 66 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 M CHG 2 64 1 66 1 M END > ZINC04112533 > 68.4803 > 0.000135757 > 1 > 11_S_8_12_39 $$$$ ZINC04112540 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -1.8904 2.9639 -0.7957 C 0 0 0 0 0 0 -1.2099 1.6949 -1.2698 C 0 0 0 0 0 0 -1.5414 0.4562 -0.6805 C 0 0 0 0 0 0 -0.9068 -0.7245 -1.1141 C 0 0 0 0 0 0 0.0580 -0.6578 -2.1373 C 0 0 0 0 0 0 0.4000 0.5751 -2.7266 C 0 0 0 0 0 0 -0.2372 1.7537 -2.2904 C 0 0 0 0 0 0 0.8557 -2.1606 -2.6988 S 0 0 0 0 0 0 2.1671 -1.8543 -3.2923 O 0 0 0 0 0 0 0.7650 -3.2162 -1.6855 O 0 0 0 0 0 0 -0.1399 -2.7013 -3.9910 N 0 0 2 0 0 0 0.0461 -2.1887 -5.3508 C 0 0 0 0 0 0 0.8901 -3.1853 -6.1716 C 0 0 0 0 0 0 3.0703 -3.6346 -4.9107 C 0 0 0 0 0 0 2.5397 -4.8218 -4.1309 C 0 0 0 0 0 0 4.1149 -6.4573 -5.2139 C 0 0 0 0 0 0 4.1225 -7.9746 -5.3705 C 0 0 0 0 0 0 3.1629 -8.4398 -4.2784 C 0 0 0 0 0 0 2.1555 -7.2918 -4.1219 C 0 0 0 0 0 0 4.3125 -3.1868 -4.5949 N 0 0 0 0 0 0 5.1506 -1.9088 -5.4038 S 0 0 0 0 0 0 6.1191 -2.6207 -6.2458 O 0 0 0 0 0 0 4.1031 -1.0583 -5.9917 O 0 0 0 0 0 0 5.9738 -1.0560 -4.0643 C 0 0 0 0 0 0 5.2360 -0.1727 -3.2515 C 0 0 0 0 0 0 5.8707 0.4705 -2.1708 C 0 0 0 0 0 0 7.2363 0.2309 -1.9093 C 0 0 0 0 0 0 7.9682 -0.6544 -2.7287 C 0 0 0 0 0 0 7.3378 -1.3011 -3.8099 C 0 0 0 0 0 0 7.9213 0.9324 -0.7527 C 0 0 0 0 0 0 -1.3401 3.3998 0.0388 H 0 0 0 0 0 0 -1.9428 3.7053 -1.5939 H 0 0 0 0 0 0 -2.9091 2.7616 -0.4626 H 0 0 0 0 0 0 -2.2798 0.4110 0.1090 H 0 0 0 0 0 0 -1.1546 -1.6728 -0.6585 H 0 0 0 0 0 0 1.1478 0.6207 -3.5038 H 0 0 0 0 0 0 0.0226 2.7049 -2.7354 H 0 0 0 0 0 0 -1.1179 -2.7412 -3.6873 H 0 0 0 0 0 0 -0.9338 -2.0654 -5.8169 H 0 0 0 0 0 0 0.4966 -1.1939 -5.3219 H 0 0 0 0 0 0 0.5478 -4.2110 -6.0346 H 0 0 0 0 0 0 0.7572 -2.9595 -7.2318 H 0 0 0 0 0 0 3.0243 -4.8629 -3.1527 H 0 0 0 0 0 0 1.4791 -4.6988 -3.9214 H 0 0 0 0 0 0 4.4401 -5.9482 -6.1234 H 0 0 0 0 0 0 4.8002 -6.1825 -4.4093 H 0 0 0 0 0 0 5.1191 -8.4097 -5.2692 H 0 0 0 0 0 0 3.7399 -8.2606 -6.3525 H 0 0 0 0 0 0 3.7092 -8.5855 -3.3440 H 0 0 0 0 0 0 2.6851 -9.3916 -4.5201 H 0 0 0 0 0 0 1.9800 -7.0892 -3.0627 H 0 0 0 0 0 0 1.1920 -7.5581 -4.5610 H 0 0 0 0 0 0 4.7913 -3.4495 -3.7445 H 0 0 0 0 0 0 4.1927 0.0207 -3.4566 H 0 0 0 0 0 0 5.3128 1.1566 -1.5472 H 0 0 0 0 0 0 9.0184 -0.8295 -2.5344 H 0 0 0 0 0 0 7.9062 -1.9672 -4.4442 H 0 0 0 0 0 0 7.4619 1.9013 -0.5525 H 0 0 0 0 0 0 7.8544 0.3295 0.1534 H 0 0 0 0 0 0 8.9764 1.1061 -0.9690 H 0 0 0 0 0 0 2.3226 -3.0284 -5.8709 N 0 3 0 0 0 0 2.7246 -2.1734 -6.2669 H 0 0 0 0 0 0 2.7215 -6.1186 -4.8415 N 0 3 0 0 0 0 2.2080 -6.0826 -5.7125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 61 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 61 2 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 63 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 63 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 63 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 61 1 63 1 M END > ZINC04112540 > 77.0366 > 0.000114413 > 1 > 11_S_8_12_38 $$$$ ZINC04147161 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 5.5274 4.4341 6.0562 C 0 0 0 0 0 0 5.8935 5.6328 5.4140 C 0 0 0 0 0 0 7.2115 5.8071 4.9546 C 0 0 0 0 0 0 8.1455 4.7734 5.1414 C 0 0 0 0 0 0 7.8092 3.5450 5.7885 C 0 0 0 0 0 0 6.4753 3.4069 6.2418 C 0 0 0 0 0 0 8.9948 2.6875 5.8007 C 0 0 0 0 0 0 9.9702 3.4006 5.1927 C 0 0 0 0 0 0 9.4750 4.6297 4.8079 N 0 0 0 0 0 0 10.0461 5.3370 4.3651 H 0 0 0 0 0 0 9.1434 1.2786 6.3079 C 0 0 0 0 0 0 8.0702 0.2521 5.8540 C 0 0 2 0 0 0 7.1918 0.3457 6.4945 H 0 0 0 0 0 0 8.6084 -1.1909 5.9809 C 0 0 0 0 0 0 9.6125 -1.4513 6.6334 O 0 0 0 0 0 0 7.9510 -2.1531 5.3493 N 0 0 0 0 0 0 7.6802 0.5780 4.4783 N 0 0 0 0 0 0 6.5622 0.2218 3.8372 C 0 0 0 0 0 0 5.8246 -0.6588 4.2793 O 0 0 0 0 0 0 6.3316 0.9954 2.6174 C 0 0 0 0 0 0 5.1732 0.7889 1.9568 C 0 0 0 0 0 0 4.7367 1.5299 0.7009 C 0 0 2 0 0 0 4.8027 0.8400 -0.1411 H 0 0 0 0 0 0 5.6355 2.7553 0.4001 C 0 0 1 0 0 0 5.2919 3.6173 0.9747 H 0 0 0 0 0 0 7.1238 2.4968 0.6947 C 0 0 1 0 0 0 7.6886 3.4165 0.5287 H 0 0 0 0 0 0 7.3550 2.0299 2.1400 C 0 0 0 0 0 0 7.6056 1.5271 -0.2293 O 0 0 0 0 0 0 5.6074 3.0516 -0.9780 O 0 0 0 0 0 0 3.4127 2.0323 0.8684 O 0 0 0 0 0 0 2.3267 1.1946 0.7111 C 0 0 0 0 0 0 2.4068 -0.1893 0.4191 C 0 0 0 0 0 0 1.2331 -0.9521 0.2777 C 0 0 0 0 0 0 -0.0285 -0.3469 0.4236 C 0 0 0 0 0 0 -0.1341 1.0301 0.7158 C 0 0 0 0 0 0 1.0541 1.7841 0.8565 C 0 0 0 0 0 0 -1.3530 1.6059 0.8540 N 0 0 0 0 0 0 -1.6205 2.7876 1.6750 C 0 0 0 0 0 0 -2.0000 3.9921 0.7929 C 0 0 0 0 0 0 -3.1309 3.6573 -0.0074 O 0 0 0 0 0 0 -2.8622 2.5489 -0.8627 C 0 0 0 0 0 0 -2.4845 1.3092 -0.0261 C 0 0 0 0 0 0 4.5150 4.3006 6.4101 H 0 0 0 0 0 0 5.1639 6.4177 5.2763 H 0 0 0 0 0 0 7.4971 6.7252 4.4628 H 0 0 0 0 0 0 6.1743 2.4956 6.7362 H 0 0 0 0 0 0 10.9785 3.0421 5.0355 H 0 0 0 0 0 0 9.1680 1.3093 7.3978 H 0 0 0 0 0 0 10.1365 0.9429 6.0032 H 0 0 0 0 0 0 7.0928 -1.8967 4.8636 H 0 0 0 0 0 0 8.2691 -3.1042 5.4195 H 0 0 0 0 0 0 8.2370 1.2909 4.0364 H 0 0 0 0 0 0 4.4663 0.0584 2.3247 H 0 0 0 0 0 0 7.2792 2.8904 2.8077 H 0 0 0 0 0 0 8.3730 1.6496 2.2325 H 0 0 0 0 0 0 8.5444 1.4533 -0.1346 H 0 0 0 0 0 0 6.2011 2.4078 -1.3514 H 0 0 0 0 0 0 3.3525 -0.6952 0.3033 H 0 0 0 0 0 0 1.2998 -2.0079 0.0610 H 0 0 0 0 0 0 -0.9141 -0.9571 0.3284 H 0 0 0 0 0 0 1.0101 2.8427 1.0593 H 0 0 0 0 0 0 -2.4470 2.5599 2.3496 H 0 0 0 0 0 0 -0.7744 3.0331 2.3168 H 0 0 0 0 0 0 -1.1629 4.2896 0.1591 H 0 0 0 0 0 0 -2.2492 4.8509 1.4162 H 0 0 0 0 0 0 -2.0609 2.8016 -1.5593 H 0 0 0 0 0 0 -3.7488 2.3411 -1.4619 H 0 0 0 0 0 0 -2.2621 0.4831 -0.7014 H 0 0 0 0 0 0 -3.3352 0.9972 0.5812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 67 1 0 0 0 42 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC04147161 > 12_R_17_14_11_13 > 22_R_31_24_21_23 > 24_R_30_22_26_25 > 26_R_29_24_28_27 > -24.6176 > 5.80381e-05 > 1 > 12_R_17_14_11_13 > 22_R_31_24_21_23 > 24_R_30_22_26_25 > 26_R_29_24_28_27 $$$$ ZINC04147305 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 -7.1419 1.8896 3.2346 C 0 0 0 0 0 0 -7.1410 1.1388 1.8720 C 0 0 1 0 0 0 -8.4656 0.3425 1.7201 C 0 0 0 0 0 0 -9.6867 1.2198 1.4294 C 0 0 0 0 0 0 -9.4768 2.0134 0.1356 C 0 0 2 0 0 0 -9.3119 1.2958 -0.6709 H 0 0 0 0 0 0 -8.2483 2.9748 0.1974 C 0 0 1 0 0 0 -6.9897 2.1338 0.6491 C 0 0 1 0 0 0 -6.8321 1.4565 -0.1929 H 0 0 0 0 0 0 -5.6668 2.9435 0.7318 C 0 0 0 0 0 0 -4.5154 2.0476 1.0143 C 0 0 0 0 0 0 -4.6246 0.7776 1.5140 C 0 0 0 0 0 0 -3.3964 0.1091 1.5904 N 0 0 0 0 0 0 -2.3785 0.8766 1.2070 C 0 0 0 0 0 0 -2.8647 2.4806 0.6655 S 0 0 0 0 0 0 -1.0721 0.4200 1.1916 N 0 0 0 0 0 0 0.0953 0.9690 0.8099 C 0 0 0 0 0 0 0.4728 2.2540 1.2549 C 0 0 0 0 0 0 1.7042 2.8094 0.8563 C 0 0 0 0 0 0 2.5699 2.0827 0.0162 C 0 0 0 0 0 0 2.2028 0.7953 -0.4230 C 0 0 0 0 0 0 0.9702 0.2406 -0.0241 C 0 0 0 0 0 0 3.0349 0.0789 -1.2333 O 0 0 0 0 0 0 -5.9389 0.1092 1.8538 C 0 0 1 0 0 0 -6.1393 -0.5678 1.0207 H 0 0 0 0 0 0 -5.8241 -0.7643 3.1337 C 0 0 0 0 0 0 -5.3764 -2.1947 2.8361 C 0 0 0 0 0 0 -6.1914 -2.9981 2.3912 O 0 0 0 0 0 0 -4.0936 -2.4929 3.0790 N 0 0 0 0 0 0 -3.4517 -3.8048 3.0222 C 0 0 0 0 0 0 -4.2534 -4.9661 3.5951 C 0 0 0 0 0 0 -4.7597 -4.8940 4.9204 C 0 0 0 0 0 0 -5.4989 -5.9650 5.4727 C 0 0 0 0 0 0 -5.7103 -7.0959 4.6691 C 0 0 0 0 0 0 -5.2183 -7.1721 3.3826 C 0 0 0 0 0 0 -4.4816 -6.1229 2.8107 C 0 0 0 0 0 0 -5.5620 -8.3649 2.8343 O 0 0 0 0 0 0 -6.3042 -9.0390 3.8178 C 0 0 0 0 0 0 -6.3792 -8.2379 4.9692 O 0 0 0 0 0 0 -7.9932 3.4880 -1.2471 C 0 0 0 0 0 0 -8.5183 4.2144 1.1112 C 0 0 0 0 0 0 -9.4680 5.0851 0.5358 O 0 0 0 0 0 0 -10.6803 2.6965 -0.1738 O 0 0 0 0 0 0 -7.9250 2.6318 3.3205 H 0 0 0 0 0 0 -7.3057 1.2194 4.0769 H 0 0 0 0 0 0 -6.1952 2.3966 3.4205 H 0 0 0 0 0 0 -8.3728 -0.3814 0.9089 H 0 0 0 0 0 0 -8.6679 -0.2502 2.6121 H 0 0 0 0 0 0 -10.5615 0.5758 1.3316 H 0 0 0 0 0 0 -9.8968 1.8810 2.2696 H 0 0 0 0 0 0 -5.7154 3.7022 1.5113 H 0 0 0 0 0 0 -5.4738 3.4738 -0.1996 H 0 0 0 0 0 0 -1.0505 -0.5860 1.2388 H 0 0 0 0 0 0 -0.1754 2.8191 1.9088 H 0 0 0 0 0 0 1.9851 3.7941 1.1993 H 0 0 0 0 0 0 3.5113 2.5214 -0.2806 H 0 0 0 0 0 0 0.7023 -0.7460 -0.3729 H 0 0 0 0 0 0 3.8315 0.5321 -1.4622 H 0 0 0 0 0 0 -5.1867 -0.2916 3.8815 H 0 0 0 0 0 0 -6.7952 -0.8894 3.6075 H 0 0 0 0 0 0 -3.4991 -1.7098 3.3086 H 0 0 0 0 0 0 -3.2087 -4.0106 1.9788 H 0 0 0 0 0 0 -2.5015 -3.7493 3.5537 H 0 0 0 0 0 0 -4.5863 -4.0084 5.5135 H 0 0 0 0 0 0 -5.8925 -5.9178 6.4768 H 0 0 0 0 0 0 -4.1134 -6.2027 1.7991 H 0 0 0 0 0 0 -7.3099 -9.2350 3.4442 H 0 0 0 0 0 0 -5.8178 -9.9844 4.0602 H 0 0 0 0 0 0 -7.6615 2.6926 -1.9144 H 0 0 0 0 0 0 -8.8939 3.9095 -1.6944 H 0 0 0 0 0 0 -7.2453 4.2796 -1.2724 H 0 0 0 0 0 0 -8.9245 3.9331 2.0768 H 0 0 0 0 0 0 -7.6176 4.7973 1.2948 H 0 0 0 0 0 0 -10.1557 4.5127 0.1962 H 0 0 0 0 0 0 -11.3504 2.0563 -0.3696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 43 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 42 74 1 0 0 0 43 75 1 0 0 0 M END > ZINC04147305 > 2_R_24_8_3_1 > 5_R_43_7_4_6 > 7_R_5_41_8_40 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 14.5027 > 8.90745e-05 > 1 > 2_R_24_8_3_1 > 5_R_43_7_4_6 > 7_R_5_41_8_40 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04150044 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 1.0577 10.5397 5.1351 C 0 0 0 0 0 0 2.1211 10.5222 4.0564 C 0 0 0 0 0 0 3.4820 10.3900 4.4072 C 0 0 0 0 0 0 4.4710 10.3772 3.4034 C 0 0 0 0 0 0 4.0943 10.4975 2.0523 C 0 0 0 0 0 0 2.7394 10.6385 1.6952 C 0 0 0 0 0 0 1.7516 10.6494 2.7000 C 0 0 0 0 0 0 5.3593 10.4441 0.7840 S 0 0 0 0 0 0 6.5270 11.2104 1.2413 O 0 0 0 0 0 0 4.7623 10.6700 -0.5403 O 0 0 0 0 0 0 5.8854 8.8075 0.8028 N 0 0 0 0 0 0 5.0186 7.7315 0.8015 C 0 0 0 0 0 0 5.3037 6.5799 1.4112 N 0 0 0 0 0 0 4.2747 5.6390 1.2848 C 0 0 0 0 0 0 3.2325 6.0843 0.5172 C 0 0 0 0 0 0 3.4714 7.7162 -0.0408 S 0 0 0 0 0 0 2.0559 5.2617 0.1348 C 0 0 0 0 0 0 2.3602 3.7495 0.3129 C 0 0 1 0 0 0 3.1873 3.5639 -0.3757 H 0 0 0 0 0 0 3.0093 3.4483 1.7258 C 0 0 2 0 0 0 4.3752 4.2394 1.8507 C 0 0 2 0 0 0 5.0815 3.7188 1.2009 H 0 0 0 0 0 0 4.9825 4.2406 3.2815 C 0 0 0 0 0 0 6.5109 4.2302 3.2811 C 0 0 0 0 0 0 7.1090 3.2458 2.8539 O 0 0 0 0 0 0 7.1295 5.3177 3.7565 N 0 0 0 0 0 0 8.5566 5.4506 4.0299 C 0 0 0 0 0 0 9.0874 4.4390 4.9983 C 0 0 0 0 0 0 9.4981 3.1392 4.8879 C 0 0 0 0 0 0 9.8906 2.7267 6.1913 C 0 0 0 0 0 0 9.6877 3.8060 7.0033 C 0 0 0 0 0 0 9.1958 4.8568 6.2914 O 0 0 0 0 0 0 3.3150 1.9294 1.8306 C 0 0 0 0 0 0 2.1370 1.0311 1.4421 C 0 0 0 0 0 0 1.7034 1.3135 -0.0002 C 0 0 2 0 0 0 2.5626 1.1272 -0.6480 H 0 0 0 0 0 0 1.2297 2.7843 -0.2221 C 0 0 2 0 0 0 1.0979 2.9979 -1.7559 C 0 0 0 0 0 0 -0.1666 3.0559 0.4266 C 0 0 0 0 0 0 -1.1970 2.3759 -0.2567 O 0 0 0 0 0 0 0.7116 0.3681 -0.3652 O 0 0 0 0 0 0 2.0755 3.8694 2.8966 C 0 0 0 0 0 0 0.8637 11.5637 5.4556 H 0 0 0 0 0 0 0.1237 10.1124 4.7689 H 0 0 0 0 0 0 1.3722 9.9619 6.0047 H 0 0 0 0 0 0 3.7722 10.3020 5.4446 H 0 0 0 0 0 0 5.5162 10.2796 3.6582 H 0 0 0 0 0 0 2.4661 10.7330 0.6538 H 0 0 0 0 0 0 0.7120 10.7576 2.4242 H 0 0 0 0 0 0 6.7918 8.6549 1.2068 H 0 0 0 0 0 0 1.7939 5.4893 -0.8975 H 0 0 0 0 0 0 1.2051 5.5686 0.7411 H 0 0 0 0 0 0 4.5864 5.0644 3.8758 H 0 0 0 0 0 0 4.7174 3.3304 3.8151 H 0 0 0 0 0 0 6.5464 6.0950 4.0198 H 0 0 0 0 0 0 9.0986 5.3661 3.0869 H 0 0 0 0 0 0 8.7480 6.4564 4.4040 H 0 0 0 0 0 0 9.5015 2.5587 3.9759 H 0 0 0 0 0 0 10.2684 1.7616 6.4958 H 0 0 0 0 0 0 9.8304 3.9888 8.0587 H 0 0 0 0 0 0 4.1570 1.6747 1.1847 H 0 0 0 0 0 0 3.6349 1.6652 2.8383 H 0 0 0 0 0 0 1.3072 1.1592 2.1366 H 0 0 0 0 0 0 2.4473 -0.0101 1.5384 H 0 0 0 0 0 0 0.4782 2.2312 -2.2219 H 0 0 0 0 0 0 0.6288 3.9512 -1.9962 H 0 0 0 0 0 0 2.0629 2.9629 -2.2614 H 0 0 0 0 0 0 -0.2178 2.7097 1.4532 H 0 0 0 0 0 0 -0.4244 4.1133 0.4266 H 0 0 0 0 0 0 -0.8486 1.5004 -0.4244 H 0 0 0 0 0 0 1.1066 -0.4925 -0.3894 H 0 0 0 0 0 0 1.1069 3.3868 2.8746 H 0 0 0 0 0 0 2.4893 3.6088 3.8695 H 0 0 0 0 0 0 1.8996 4.9449 2.9104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 41 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 42 72 1 0 0 0 42 73 1 0 0 0 42 74 1 0 0 0 M END > ZINC04150044 > 18_S_37_20_17_19 > 20_R_21_18_33_42 > 21_S_14_20_23_22 > 35_R_41_37_34_36 > 37_R_35_39_18_38 > -24.349 > 5.31916e-05 > 1 > 18_S_37_20_17_19 > 20_R_21_18_33_42 > 21_S_14_20_23_22 > 35_R_41_37_34_36 > 37_R_35_39_18_38 $$$$ ZINC04151689 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -9.0210 0.4312 -6.1949 C 0 0 0 0 0 0 -10.3668 1.1319 -6.4710 C 0 0 0 0 0 0 -11.3861 0.0854 -6.9622 C 0 0 0 0 0 0 -10.8818 1.9571 -5.2522 C 0 0 2 0 0 0 -11.1087 1.2610 -4.4425 H 0 0 0 0 0 0 -12.1508 2.7780 -5.5320 C 0 0 0 0 0 0 -12.1331 3.9525 -5.9079 O 0 0 0 0 0 0 -13.2553 2.0512 -5.3229 O 0 0 0 0 0 0 -14.5225 2.6495 -5.5281 C 0 0 0 0 0 0 -9.8596 2.8879 -4.7868 N 0 0 0 0 0 0 -9.0947 2.7270 -3.7022 C 0 0 0 0 0 0 -9.1450 1.7037 -3.0241 O 0 0 0 0 0 0 -8.2318 3.8756 -3.4360 C 0 0 0 0 0 0 -7.6553 3.9616 -2.2164 C 0 0 0 0 0 0 -6.7384 5.0940 -1.7643 C 0 0 2 0 0 0 -7.1510 5.5044 -0.8405 H 0 0 0 0 0 0 -6.6706 6.2376 -2.8036 C 0 0 2 0 0 0 -7.5279 6.9000 -2.6674 H 0 0 0 0 0 0 -6.6735 5.7039 -4.2421 C 0 0 1 0 0 0 -5.8108 5.0478 -4.3818 H 0 0 0 0 0 0 -7.9598 4.9172 -4.5247 C 0 0 0 0 0 0 -6.5541 6.7998 -5.1335 O 0 0 0 0 0 0 -5.4913 7.0011 -2.6823 O 0 0 0 0 0 0 -5.3931 4.6180 -1.4603 N 0 0 0 0 0 0 -5.0428 3.8379 -0.4297 C 0 0 0 0 0 0 -5.8740 3.3876 0.3564 O 0 0 0 0 0 0 -3.5845 3.4268 -0.2413 C 0 0 0 0 0 0 -2.3553 4.5521 -1.0198 S 0 0 0 0 0 0 -2.2714 5.7796 -0.2153 O 0 0 0 0 0 0 -2.6475 4.6349 -2.4607 O 0 0 0 0 0 0 -0.8135 3.6659 -0.8246 C 0 0 0 0 0 0 -0.0494 3.8465 0.3453 C 0 0 0 0 0 0 1.1425 3.1142 0.5191 C 0 0 0 0 0 0 1.5588 2.2013 -0.4716 C 0 0 0 0 0 0 0.7862 2.0174 -1.6367 C 0 0 0 0 0 0 -0.4061 2.7483 -1.8133 C 0 0 0 0 0 0 -9.0875 -0.2199 -5.3220 H 0 0 0 0 0 0 -8.7087 -0.1802 -7.0419 H 0 0 0 0 0 0 -8.2191 1.1462 -6.0123 H 0 0 0 0 0 0 -10.2011 1.8264 -7.2966 H 0 0 0 0 0 0 -12.3068 0.5468 -7.3193 H 0 0 0 0 0 0 -10.9858 -0.4969 -7.7928 H 0 0 0 0 0 0 -11.6495 -0.6128 -6.1667 H 0 0 0 0 0 0 -14.6574 3.5094 -4.8705 H 0 0 0 0 0 0 -14.6332 2.9811 -6.5614 H 0 0 0 0 0 0 -15.3126 1.9298 -5.3144 H 0 0 0 0 0 0 -9.8465 3.7817 -5.2540 H 0 0 0 0 0 0 -7.8497 3.2031 -1.4680 H 0 0 0 0 0 0 -8.8157 5.5924 -4.5733 H 0 0 0 0 0 0 -7.8677 4.4332 -5.4980 H 0 0 0 0 0 0 -6.3542 6.4693 -5.9974 H 0 0 0 0 0 0 -5.4420 7.4825 -3.5014 H 0 0 0 0 0 0 -4.6656 5.0575 -2.0194 H 0 0 0 0 0 0 -3.4485 2.4353 -0.6641 H 0 0 0 0 0 0 -3.3618 3.3780 0.8219 H 0 0 0 0 0 0 -0.3778 4.5507 1.0970 H 0 0 0 0 0 0 1.7375 3.2544 1.4105 H 0 0 0 0 0 0 2.4744 1.6421 -0.3381 H 0 0 0 0 0 0 1.1092 1.3180 -2.3949 H 0 0 0 0 0 0 -1.0053 2.6172 -2.7033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC04151689 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 > -44.0912 > 7.08942e-05 > 1 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 $$$$ ZINC04176349 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.5810 -1.0457 -1.3882 C 0 0 0 0 0 0 1.4067 0.2018 -2.2587 C 0 0 0 0 0 0 0.2074 0.8636 -1.8916 O 0 0 0 0 0 0 -0.1570 1.9820 -2.5449 C 0 0 0 0 0 0 0.5126 2.5019 -3.4379 O 0 0 0 0 0 0 -1.4554 2.5429 -2.0654 C 0 0 0 0 0 0 -2.1586 1.9781 -0.9746 C 0 0 0 0 0 0 -3.3837 2.5276 -0.5502 C 0 0 0 0 0 0 -3.9251 3.6520 -1.2125 C 0 0 0 0 0 0 -3.2355 4.2111 -2.3121 C 0 0 0 0 0 0 -2.0083 3.6617 -2.7283 C 0 0 0 0 0 0 -5.1454 4.2357 -0.7571 N 0 0 0 0 0 0 -5.1591 5.4934 -0.1008 C 0 0 0 0 0 0 -6.2217 6.1522 0.2559 N 0 0 0 0 0 0 -7.4688 5.5731 -0.0018 C 0 0 0 0 0 0 -8.6393 6.2636 0.3695 C 0 0 0 0 0 0 -9.9054 5.6941 0.1299 C 0 0 0 0 0 0 -10.0262 4.4254 -0.4836 C 0 0 0 0 0 0 -8.8478 3.7376 -0.8548 C 0 0 0 0 0 0 -7.5765 4.3054 -0.6171 C 0 0 0 0 0 0 -6.3165 3.5887 -1.0160 C 0 0 0 0 0 0 -6.3826 2.4757 -1.5367 O 0 0 0 0 0 0 -11.3572 3.8315 -0.7310 N 0 3 0 0 0 0 -11.4068 2.7272 -1.2612 O 0 0 0 0 0 0 -12.3457 4.4724 -0.3904 O 0 5 0 0 0 0 -3.7791 6.0800 0.2340 C 0 0 0 0 0 0 -3.9067 6.5134 2.6842 C 0 0 0 0 0 0 -4.2306 7.5908 3.7292 C 0 0 0 0 0 0 -3.2458 8.7778 3.6647 C 0 0 0 0 0 0 -3.1557 9.3026 2.2155 C 0 0 0 0 0 0 -2.8665 8.1810 1.2059 C 0 0 0 0 0 0 -3.7321 9.8993 4.5881 C 0 0 0 0 0 0 -4.8249 10.4117 4.3936 O 0 0 0 0 0 0 -2.9525 10.2930 5.5850 N 0 0 0 0 0 0 1.6388 -0.7843 -0.3316 H 0 0 0 0 0 0 0.7475 -1.7360 -1.5203 H 0 0 0 0 0 0 2.4965 -1.5759 -1.6514 H 0 0 0 0 0 0 1.3681 -0.0783 -3.3126 H 0 0 0 0 0 0 2.2564 0.8738 -2.1288 H 0 0 0 0 0 0 -1.7707 1.1092 -0.4604 H 0 0 0 0 0 0 -3.9083 2.0651 0.2749 H 0 0 0 0 0 0 -3.6437 5.0496 -2.8594 H 0 0 0 0 0 0 -1.4943 4.0907 -3.5788 H 0 0 0 0 0 0 -8.5816 7.2351 0.8405 H 0 0 0 0 0 0 -10.7945 6.2369 0.4200 H 0 0 0 0 0 0 -8.9224 2.7672 -1.3282 H 0 0 0 0 0 0 -3.0646 5.3095 0.5287 H 0 0 0 0 0 0 -3.3940 6.5431 -0.6757 H 0 0 0 0 0 0 -4.6576 5.7237 2.7476 H 0 0 0 0 0 0 -2.9450 6.0487 2.9114 H 0 0 0 0 0 0 -4.2116 7.1519 4.7288 H 0 0 0 0 0 0 -5.2555 7.9398 3.5813 H 0 0 0 0 0 0 -2.2583 8.4430 3.9872 H 0 0 0 0 0 0 -2.3782 10.0664 2.1495 H 0 0 0 0 0 0 -4.0850 9.8059 1.9378 H 0 0 0 0 0 0 -1.8664 7.7740 1.3686 H 0 0 0 0 0 0 -2.8739 8.6047 0.1997 H 0 0 0 0 0 0 -2.0489 9.8860 5.7641 H 0 0 0 0 0 0 -3.3023 11.0348 6.1760 H 0 0 0 0 0 0 -3.8789 7.0988 1.3161 N 0 3 0 0 0 0 -4.7887 7.5264 1.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 23 1 25 -1 60 1 M END > ZINC04176349 > 27.4451 > 6.42587e-05 > 1 $$$$ ZINC04195105 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.3346 -3.8914 0.5171 C 0 0 0 0 0 0 -2.9788 -2.6390 0.7476 C 0 0 0 0 0 0 -2.8447 -1.7636 -0.2992 C 0 0 0 0 0 0 -1.9773 -2.4976 -1.6293 S 0 0 0 0 0 0 -1.7427 -3.9652 -0.7172 C 0 0 0 0 0 0 -3.4175 -0.4144 -0.4961 C 0 0 0 0 0 0 -4.6249 -0.2590 -0.3101 O 0 0 0 0 0 0 -2.6039 0.6123 -0.8426 N 0 0 0 0 0 0 -1.1442 0.6080 -0.6946 C 0 0 0 0 0 0 -0.6885 2.0519 -0.9115 C 0 0 0 0 0 0 -1.8085 2.6922 -1.7128 C 0 0 0 0 0 0 -3.0776 1.9377 -1.2783 C 0 0 1 0 0 0 -3.5299 2.4308 -0.4170 H 0 0 0 0 0 0 -4.0951 1.8589 -2.4392 C 0 0 0 0 0 0 -3.8119 1.5112 -3.5851 O 0 0 0 0 0 0 -5.3309 2.1863 -2.0120 O 0 0 0 0 0 0 -6.4518 2.1419 -2.9002 C 0 0 0 0 0 0 -6.8789 0.7007 -3.2318 C 0 0 0 0 0 0 -7.4612 0.4581 -4.2866 O 0 0 0 0 0 0 -6.5978 -0.2519 -2.3342 N 0 0 0 0 0 0 -6.8179 -1.6781 -2.5188 C 0 0 0 0 0 0 -5.6833 -2.3013 -3.3463 C 0 0 0 0 0 0 -5.7667 -3.8143 -3.3853 C 0 0 0 0 0 0 -5.1410 -4.5779 -2.3760 C 0 0 0 0 0 0 -5.2101 -5.9844 -2.4090 C 0 0 0 0 0 0 -5.9139 -6.6221 -3.4484 C 0 0 0 0 0 0 -6.5420 -5.8678 -4.4582 C 0 0 0 0 0 0 -6.4695 -4.4605 -4.4251 C 0 0 0 0 0 0 -5.9768 -8.4106 -3.5110 S 0 0 0 0 0 0 -4.8590 -8.9455 -2.7223 O 0 0 0 0 0 0 -7.3551 -8.8626 -3.2855 O 0 0 0 0 0 0 -5.6094 -8.7536 -5.1350 N 0 0 0 0 0 0 -2.3384 -4.6854 1.2510 H 0 0 0 0 0 0 -3.5165 -2.4197 1.6589 H 0 0 0 0 0 0 -1.1987 -4.7920 -1.1538 H 0 0 0 0 0 0 -0.8295 0.2278 0.2788 H 0 0 0 0 0 0 -0.7009 -0.0225 -1.4650 H 0 0 0 0 0 0 -0.6042 2.5539 0.0536 H 0 0 0 0 0 0 0.2821 2.1213 -1.4045 H 0 0 0 0 0 0 -1.8860 3.7658 -1.5380 H 0 0 0 0 0 0 -1.6023 2.5504 -2.7756 H 0 0 0 0 0 0 -7.2918 2.6481 -2.4251 H 0 0 0 0 0 0 -6.2368 2.6859 -3.8219 H 0 0 0 0 0 0 -6.0777 0.0216 -1.5031 H 0 0 0 0 0 0 -6.8509 -2.1373 -1.5302 H 0 0 0 0 0 0 -7.7865 -1.8641 -2.9867 H 0 0 0 0 0 0 -5.7040 -1.9102 -4.3650 H 0 0 0 0 0 0 -4.7164 -2.0138 -2.9330 H 0 0 0 0 0 0 -4.6064 -4.0880 -1.5745 H 0 0 0 0 0 0 -4.7304 -6.5771 -1.6437 H 0 0 0 0 0 0 -7.0762 -6.3756 -5.2482 H 0 0 0 0 0 0 -6.9542 -3.8800 -5.1979 H 0 0 0 0 0 0 -4.6123 -8.6125 -5.2780 H 0 0 0 0 0 0 -5.8665 -9.7208 -5.3181 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04195105 > 12_S_8_14_11_13 > -23.6647 > 9.96963e-05 > 1 > 12_S_8_14_11_13 $$$$ ZINC04200773 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.0489 -2.2456 1.7500 C 0 0 0 0 0 0 7.7552 -1.7272 0.4655 O 0 0 0 0 0 0 6.4828 -1.7184 0.0451 C 0 0 0 0 0 0 5.5292 -2.1855 0.6717 O 0 0 0 0 0 0 6.3828 -1.1122 -1.3687 C 0 0 1 0 0 0 7.0872 -0.2839 -1.4696 H 0 0 0 0 0 0 6.7231 -2.2118 -2.3988 C 0 0 0 0 0 0 6.4804 -1.8707 -3.8390 C 0 0 0 0 0 0 5.5357 -2.4318 -4.6284 C 0 0 0 0 0 0 5.5882 -1.8632 -5.8849 N 0 0 0 0 0 0 4.9634 -2.1203 -6.6351 H 0 0 0 0 0 0 6.5739 -0.9022 -5.9704 C 0 0 0 0 0 0 7.1712 -0.8918 -4.6734 C 0 0 0 0 0 0 8.2371 0.0154 -4.4660 C 0 0 0 0 0 0 8.6829 0.8694 -5.4957 C 0 0 0 0 0 0 8.0703 0.8351 -6.7638 C 0 0 0 0 0 0 7.0087 -0.0559 -7.0053 C 0 0 0 0 0 0 5.0366 -0.6034 -1.6301 N 0 0 0 0 0 0 4.4993 0.4769 -1.0531 C 0 0 0 0 0 0 5.0929 1.1602 -0.2192 O 0 0 0 0 0 0 3.0779 0.8511 -1.4991 C 0 0 1 0 0 0 2.5458 -0.1003 -1.5478 H 0 0 0 0 0 0 2.3456 1.6966 -0.4307 C 0 0 0 0 0 0 0.9448 1.9158 -0.8128 N 0 0 0 0 0 0 0.8259 2.5993 -2.1084 C 0 0 0 0 0 0 1.5416 1.7867 -3.2036 C 0 0 0 0 0 0 2.9412 1.4850 -2.8387 N 0 0 1 0 0 0 4.2089 2.4646 -3.5326 S 0 0 0 0 0 0 5.4604 1.7021 -3.5317 O 0 0 0 0 0 0 3.6958 3.0175 -4.7921 O 0 0 0 0 0 0 4.3958 3.8471 -2.3698 C 0 0 0 0 0 0 -0.0704 1.3076 -0.1539 C 0 0 0 0 0 0 0.1149 0.4244 0.6806 O 0 0 0 0 0 0 -1.4793 1.7293 -0.4490 C 0 0 0 0 0 0 -2.4785 0.7651 -0.6787 C 0 0 0 0 0 0 -3.7948 1.1971 -0.9246 C 0 0 0 0 0 0 -4.0648 2.5762 -0.9086 C 0 0 0 0 0 0 -3.1207 3.5053 -0.6636 N 0 0 0 0 0 0 -1.8636 3.0846 -0.4186 C 0 0 0 0 0 0 7.5225 -1.6851 2.5238 H 0 0 0 0 0 0 7.7582 -3.2945 1.8219 H 0 0 0 0 0 0 9.1188 -2.1735 1.9449 H 0 0 0 0 0 0 7.7730 -2.4908 -2.3002 H 0 0 0 0 0 0 6.1537 -3.1149 -2.1717 H 0 0 0 0 0 0 4.8486 -3.2014 -4.3059 H 0 0 0 0 0 0 8.7066 0.0626 -3.4954 H 0 0 0 0 0 0 9.4923 1.5594 -5.3072 H 0 0 0 0 0 0 8.4104 1.4958 -7.5474 H 0 0 0 0 0 0 6.5326 -0.0830 -7.9737 H 0 0 0 0 0 0 4.5184 -1.0393 -2.3752 H 0 0 0 0 0 0 2.8268 2.6665 -0.3111 H 0 0 0 0 0 0 2.4350 1.2173 0.5471 H 0 0 0 0 0 0 -0.2040 2.7496 -2.4287 H 0 0 0 0 0 0 1.2580 3.5962 -2.0265 H 0 0 0 0 0 0 1.4903 2.3094 -4.1586 H 0 0 0 0 0 0 1.0175 0.8432 -3.3607 H 0 0 0 0 0 0 4.7652 3.4698 -1.4185 H 0 0 0 0 0 0 5.1363 4.5258 -2.7874 H 0 0 0 0 0 0 3.4499 4.3650 -2.2550 H 0 0 0 0 0 0 -2.2404 -0.2893 -0.6735 H 0 0 0 0 0 0 -4.5859 0.4862 -1.1133 H 0 0 0 0 0 0 -5.0641 2.9421 -1.0931 H 0 0 0 0 0 0 -1.1406 3.8601 -0.2103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC04200773 > 5_R_18_3_7_6 > 21_R_27_19_23_22 > -108.439 > 7.6526e-05 > 1 > 5_R_18_3_7_6 > 21_R_27_19_23_22 > 27_R_28_21_26 $$$$ ZINC04215208 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 7.1803 -0.6549 -3.0358 C 0 0 0 0 0 0 6.7973 0.6970 -2.4087 C 0 0 2 0 0 0 6.9837 0.6059 -1.3362 H 0 0 0 0 0 0 5.2966 0.9989 -2.5740 C 0 0 0 0 0 0 4.9120 2.3423 -1.9304 C 0 0 2 0 0 0 3.8480 2.5222 -2.0926 H 0 0 0 0 0 0 5.7271 3.4754 -2.5654 C 0 0 0 0 0 0 7.2435 3.2395 -2.3824 C 0 0 1 0 0 0 7.4853 3.3089 -1.3197 H 0 0 0 0 0 0 7.6763 1.8588 -2.9196 C 0 0 2 0 0 0 8.7114 1.6574 -2.6339 H 0 0 0 0 0 0 7.6283 1.9579 -4.3333 O 0 0 0 0 0 0 5.2501 2.3540 -0.5459 O 0 0 0 0 0 0 4.1815 2.3195 0.4093 C 0 0 1 0 0 0 4.6692 2.2068 1.3784 H 0 0 0 0 0 0 3.4806 3.6991 0.4295 C 0 0 0 0 0 0 2.0407 3.6885 0.9679 C 0 0 1 0 0 0 1.2191 2.6308 0.2080 C 0 0 0 0 0 0 1.8649 1.2444 0.1596 C 0 0 0 0 0 0 3.2635 1.0909 0.2867 C 0 0 0 0 0 0 3.8130 -0.2122 0.3761 C 0 0 0 0 0 0 2.9883 -1.3715 0.2529 C 0 0 0 0 0 0 1.5870 -1.2077 0.0498 C 0 0 0 0 0 0 1.0403 0.1083 0.0151 C 0 0 0 0 0 0 -0.2988 0.3365 -0.1613 O 0 0 0 0 0 0 0.6935 -2.4060 -0.1117 C 0 0 0 0 0 0 -0.5350 -2.3009 -0.1334 O 0 0 0 0 0 0 1.3487 -3.7296 -0.2865 C 0 0 0 0 0 0 0.5416 -4.8281 -0.6685 C 0 0 0 0 0 0 1.1033 -6.1014 -0.8524 C 0 0 0 0 0 0 2.4786 -6.2885 -0.6516 C 0 0 0 0 0 0 3.2974 -5.2125 -0.2634 C 0 0 0 0 0 0 2.7418 -3.9111 -0.0767 C 0 0 0 0 0 0 3.5905 -2.7492 0.3362 C 0 0 0 0 0 0 4.7591 -2.9175 0.7038 O 0 0 0 0 0 0 4.6238 -5.4958 -0.0879 O 0 0 0 0 0 0 5.1657 -0.3137 0.5786 O 0 0 0 0 0 0 1.9665 3.4650 2.4989 C 0 0 0 0 0 0 2.7838 2.7673 3.0939 O 0 0 0 0 0 0 0.8438 4.1498 3.2712 C 0 0 0 0 0 0 1.4824 4.9555 0.6464 O 0 0 0 0 0 0 8.2418 -0.8691 -2.9051 H 0 0 0 0 0 0 6.6292 -1.4683 -2.5610 H 0 0 0 0 0 0 6.9557 -0.6945 -4.1019 H 0 0 0 0 0 0 4.7054 0.1939 -2.1405 H 0 0 0 0 0 0 5.0339 1.0169 -3.6327 H 0 0 0 0 0 0 5.4715 3.5393 -3.6246 H 0 0 0 0 0 0 5.4316 4.4249 -2.1171 H 0 0 0 0 0 0 7.6787 1.0767 -4.6911 H 0 0 0 0 0 0 7.6280 5.1802 -2.9859 H 0 0 0 0 0 0 8.9823 4.2197 -2.8470 H 0 0 0 0 0 0 4.0951 4.4107 0.9824 H 0 0 0 0 0 0 3.4300 4.0970 -0.5821 H 0 0 0 0 0 0 0.2265 2.5698 0.6566 H 0 0 0 0 0 0 1.0629 2.9436 -0.8252 H 0 0 0 0 0 0 -0.8217 -0.4626 -0.1868 H 0 0 0 0 0 0 -0.5219 -4.7039 -0.8265 H 0 0 0 0 0 0 0.4811 -6.9356 -1.1451 H 0 0 0 0 0 0 2.9102 -7.2700 -0.7913 H 0 0 0 0 0 0 5.1193 -4.7863 0.3058 H 0 0 0 0 0 0 5.4449 -1.1970 0.8034 H 0 0 0 0 0 0 -0.1228 3.9304 2.8193 H 0 0 0 0 0 0 0.8294 3.7944 4.3016 H 0 0 0 0 0 0 0.9967 5.2287 3.2837 H 0 0 0 0 0 0 0.5885 4.9804 0.9577 H 0 0 0 0 0 0 8.0115 4.2575 -3.1144 N 0 3 0 0 0 0 7.9330 3.9510 -4.0801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 66 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 34 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 50 66 1 0 0 0 51 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04215208 > 2_R_10_4_1_3 > 5_R_13_7_4_6 > 8_S_66_10_7_9 > 10_R_12_8_2_11 > 14_S_13_20_16_15 > 17_S_41_38_16_18 > 46.1451 > 8.38242e-05 > 1 > 2_R_10_4_1_3 > 5_R_13_7_4_6 > 8_S_66_10_7_9 > 10_R_12_8_2_11 > 14_S_13_20_16_15 > 17_S_41_38_16_18 $$$$ ZINC04222191 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.1857 -4.6697 0.2952 C 0 0 0 0 0 0 -5.3773 -2.9896 -0.3609 S 0 0 0 0 0 0 -3.8254 -2.1537 -0.2241 C 0 0 0 0 0 0 -3.6819 -0.8904 -0.8251 C 0 0 0 0 0 0 -2.4599 -0.1964 -0.7338 C 0 0 0 0 0 0 -1.3602 -0.7500 -0.0398 C 0 0 0 0 0 0 -1.5182 -2.0203 0.5599 C 0 0 0 0 0 0 -2.7382 -2.7195 0.4719 C 0 0 0 0 0 0 -0.0807 -0.0209 0.0559 C 0 0 0 0 0 0 -0.0554 1.3728 0.2677 C 0 0 0 0 0 0 1.1636 2.0685 0.3476 C 0 0 0 0 0 0 2.3899 1.3828 0.2361 C 0 0 0 0 0 0 2.3912 -0.0256 0.0161 C 0 0 0 0 0 0 1.1508 -0.6979 -0.0758 C 0 0 0 0 0 0 3.6476 -0.8265 -0.2397 C 0 0 0 0 0 0 3.6214 -1.6843 -1.1229 O 0 0 0 0 0 0 4.7537 -0.5964 0.5190 N 0 0 0 0 0 0 6.0409 -1.1558 0.0402 C 0 0 0 0 0 0 7.1447 -1.2745 1.1006 C 0 0 0 0 0 0 7.2833 0.0210 1.8987 C 0 0 1 0 0 0 7.5064 0.8473 1.2195 H 0 0 0 0 0 0 5.9398 0.2614 2.5888 C 0 0 0 0 0 0 4.7549 0.4181 1.6004 C 0 0 1 0 0 0 3.8577 0.2885 2.2088 H 0 0 0 0 0 0 4.6837 1.8266 0.9824 C 0 0 0 0 0 0 5.6120 2.6206 1.0988 O 0 0 0 0 0 0 3.5666 2.1680 0.3336 N 0 0 0 0 0 0 8.3545 -0.0714 2.8880 N 0 0 0 0 0 0 9.6535 0.0957 2.6112 C 0 0 0 0 0 0 10.0784 0.2867 1.4748 O 0 0 0 0 0 0 10.6324 0.0490 3.7877 C 0 0 0 0 0 0 12.0617 0.4459 3.3625 C 0 0 0 0 0 0 13.0720 0.4435 4.5150 C 0 0 0 0 0 0 -6.1155 -5.2248 0.1706 H 0 0 0 0 0 0 -4.3962 -5.2015 -0.2361 H 0 0 0 0 0 0 -4.9452 -4.6436 1.3580 H 0 0 0 0 0 0 -4.5118 -0.4540 -1.3617 H 0 0 0 0 0 0 -2.3697 0.7668 -1.2138 H 0 0 0 0 0 0 -0.6989 -2.4663 1.1037 H 0 0 0 0 0 0 -2.8226 -3.6839 0.9464 H 0 0 0 0 0 0 -0.9815 1.9193 0.3738 H 0 0 0 0 0 0 1.1432 3.1369 0.5097 H 0 0 0 0 0 0 1.1461 -1.7599 -0.2802 H 0 0 0 0 0 0 5.9052 -2.1460 -0.3999 H 0 0 0 0 0 0 6.3933 -0.5149 -0.7700 H 0 0 0 0 0 0 8.0859 -1.5205 0.6063 H 0 0 0 0 0 0 6.9219 -2.1089 1.7673 H 0 0 0 0 0 0 6.0011 1.1424 3.2307 H 0 0 0 0 0 0 5.7220 -0.5719 3.2582 H 0 0 0 0 0 0 3.5198 3.1264 0.0206 H 0 0 0 0 0 0 8.0789 -0.2242 3.8453 H 0 0 0 0 0 0 10.2695 0.7216 4.5661 H 0 0 0 0 0 0 10.6240 -0.9603 4.2012 H 0 0 0 0 0 0 12.3964 -0.2389 2.5799 H 0 0 0 0 0 0 12.0271 1.4370 2.9042 H 0 0 0 0 0 0 12.7548 1.1367 5.2965 H 0 0 0 0 0 0 13.1234 -0.5478 4.9694 H 0 0 0 0 0 0 14.3828 1.7573 3.6390 H 0 0 0 0 0 0 15.0708 0.8237 4.8086 H 0 0 0 0 0 0 14.4148 0.8297 4.0398 N 0 3 0 0 0 0 14.7279 0.1792 3.3321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 60 1 0 0 0 58 60 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04222191 > 20_S_28_22_19_21 > 23_S_17_25_22_24 > 16.5076 > 9.25827e-05 > 1 > 20_S_28_22_19_21 > 23_S_17_25_22_24 $$$$ ZINC04222192 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.7800 5.2913 -19.0104 C 0 0 0 0 0 0 0.9879 3.9692 -18.5348 O 0 0 0 0 0 0 0.4130 3.6111 -17.3350 C 0 0 0 0 0 0 -0.3614 4.4789 -16.5324 C 0 0 0 0 0 0 -0.9075 4.0190 -15.3211 C 0 0 0 0 0 0 -0.7016 2.6943 -14.8797 C 0 0 0 0 0 0 0.0778 1.8167 -15.6757 C 0 0 0 0 0 0 0.6238 2.2905 -16.8962 C 0 0 0 0 0 0 0.2783 0.5323 -15.2083 O 0 0 0 0 0 0 1.0431 -0.3667 -15.9983 C 0 0 0 0 0 0 -1.3027 2.2632 -13.6025 C 0 0 0 0 0 0 -2.1049 1.1068 -13.5282 C 0 0 0 0 0 0 -2.6890 0.7114 -12.3123 C 0 0 0 0 0 0 -2.4705 1.4575 -11.1365 C 0 0 0 0 0 0 -1.6734 2.6383 -11.1896 C 0 0 0 0 0 0 -1.1104 3.0209 -12.4282 C 0 0 0 0 0 0 -1.4843 3.5677 -10.0132 C 0 0 0 0 0 0 -1.5456 4.7814 -10.2141 O 0 0 0 0 0 0 -1.2350 3.0439 -8.7822 N 0 0 0 0 0 0 -1.3695 3.9463 -7.6133 C 0 0 0 0 0 0 -0.6643 3.4768 -6.3330 C 0 0 0 0 0 0 -0.9838 2.0130 -6.0331 C 0 0 1 0 0 0 -2.0642 1.8877 -5.9291 H 0 0 0 0 0 0 -0.4759 1.1959 -7.2217 C 0 0 0 0 0 0 -1.1428 1.5796 -8.5682 C 0 0 1 0 0 0 -0.4982 1.1488 -9.3370 H 0 0 0 0 0 0 -2.5367 0.9477 -8.7391 C 0 0 0 0 0 0 -3.1144 0.4155 -7.7961 O 0 0 0 0 0 0 -3.0904 0.9769 -9.9550 N 0 0 0 0 0 0 -0.3411 1.5671 -4.7991 N 0 0 0 0 0 0 -0.8196 1.8013 -3.5712 C 0 0 0 0 0 0 -1.8262 2.4722 -3.3594 O 0 0 0 0 0 0 -0.0594 1.1841 -2.3941 C 0 0 0 0 0 0 -0.8205 1.3587 -1.0632 C 0 0 0 0 0 0 -0.1117 0.7278 0.1403 C 0 0 0 0 0 0 1.2892 5.4139 -19.9663 H 0 0 0 0 0 0 -0.2793 5.4947 -19.1732 H 0 0 0 0 0 0 1.1895 6.0317 -18.3219 H 0 0 0 0 0 0 -0.5537 5.5005 -16.8224 H 0 0 0 0 0 0 -1.5029 4.6944 -14.7241 H 0 0 0 0 0 0 1.2223 1.6546 -17.5291 H 0 0 0 0 0 0 2.0657 -0.0109 -16.1308 H 0 0 0 0 0 0 1.0940 -1.3322 -15.4953 H 0 0 0 0 0 0 0.5854 -0.5288 -16.9752 H 0 0 0 0 0 0 -2.2742 0.5179 -14.4185 H 0 0 0 0 0 0 -3.2960 -0.1824 -12.2939 H 0 0 0 0 0 0 -0.5197 3.9253 -12.4808 H 0 0 0 0 0 0 -2.4359 4.0607 -7.4110 H 0 0 0 0 0 0 -0.9990 4.9481 -7.8403 H 0 0 0 0 0 0 -0.9760 4.1129 -5.5031 H 0 0 0 0 0 0 0.4127 3.6162 -6.4379 H 0 0 0 0 0 0 0.6019 1.3318 -7.3209 H 0 0 0 0 0 0 -0.6190 0.1303 -7.0322 H 0 0 0 0 0 0 -3.9597 0.4736 -10.0519 H 0 0 0 0 0 0 0.4913 1.0073 -4.8962 H 0 0 0 0 0 0 0.9232 1.6541 -2.3361 H 0 0 0 0 0 0 0.0994 0.1251 -2.6022 H 0 0 0 0 0 0 -1.8180 0.9267 -1.1722 H 0 0 0 0 0 0 -0.9696 2.4258 -0.8832 H 0 0 0 0 0 0 0.0287 -0.3425 -0.0228 H 0 0 0 0 0 0 0.8811 1.1646 0.2649 H 0 0 0 0 0 0 -1.8037 0.5092 1.2805 H 0 0 0 0 0 0 -0.4125 0.5121 2.1624 H 0 0 0 0 0 0 -0.8905 0.9320 1.3771 N 0 3 0 0 0 0 -1.0056 1.9214 1.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 64 1 0 0 0 62 64 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC04222192 > 22_S_30_24_21_23 > 25_S_19_27_24_26 > 26.1823 > 5.49073e-05 > 1 > 22_S_30_24_21_23 > 25_S_19_27_24_26 $$$$ ZINC04222242 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.9660 -6.6076 -6.4575 C 0 0 0 0 0 0 5.1834 -5.9333 -5.8067 C 0 0 0 0 0 0 5.9480 -5.1045 -6.8533 C 0 0 0 0 0 0 4.7438 -5.0859 -4.5912 C 0 0 0 0 0 0 5.8907 -4.5187 -3.7193 C 0 0 1 0 0 0 6.5236 -3.8510 -4.3060 H 0 0 0 0 0 0 5.3449 -3.6967 -2.5472 C 0 0 0 0 0 0 5.6218 -4.0701 -1.4078 O 0 0 0 0 0 0 4.6128 -2.6061 -2.8093 N 0 0 0 0 0 0 3.9854 -1.7736 -1.7853 C 0 0 1 0 0 0 3.6259 -2.4187 -0.9799 H 0 0 0 0 0 0 4.9647 -0.7493 -1.2162 C 0 0 0 0 0 0 4.3048 0.0904 -0.1125 C 0 0 0 0 0 0 2.9616 0.6321 -0.4344 N 0 0 0 0 0 0 2.0596 -0.1287 -1.3320 C 0 0 1 0 0 0 1.4626 0.5756 -1.9149 H 0 0 0 0 0 0 2.8174 -0.9852 -2.3794 C 0 0 0 0 0 0 1.0803 -0.9646 -0.4870 C 0 0 0 0 0 0 1.1119 -2.1916 -0.5100 O 0 0 0 0 0 0 0.1816 -0.3122 0.2559 N 0 0 0 0 0 0 -0.0181 1.0918 0.2728 C 0 0 0 0 0 0 -1.3540 1.5379 0.3275 C 0 0 0 0 0 0 -1.6497 2.9121 0.3426 C 0 0 0 0 0 0 -0.6194 3.8745 0.3248 C 0 0 0 0 0 0 0.7168 3.4201 0.2906 C 0 0 0 0 0 0 1.0422 2.0447 0.2590 C 0 0 0 0 0 0 2.5038 1.6642 0.3259 C 0 0 0 0 0 0 3.2463 2.3176 1.0585 O 0 0 0 0 0 0 -0.9378 5.3165 0.3455 C 0 0 0 0 0 0 -1.9404 5.8309 -0.5092 C 0 0 0 0 0 0 -2.2633 7.2020 -0.5090 C 0 0 0 0 0 0 -1.5848 8.0831 0.3523 C 0 0 0 0 0 0 -0.5861 7.5870 1.2102 C 0 0 0 0 0 0 -0.2647 6.2161 1.2087 C 0 0 0 0 0 0 0.6934 5.7694 2.0554 F 0 0 0 0 0 0 8.0766 -5.7522 -3.6406 C 0 0 0 0 0 0 3.2544 -5.8735 -6.8389 H 0 0 0 0 0 0 4.2633 -7.2378 -7.2974 H 0 0 0 0 0 0 3.4328 -7.2464 -5.7520 H 0 0 0 0 0 0 5.8368 -6.7390 -5.4709 H 0 0 0 0 0 0 6.8720 -4.6811 -6.4617 H 0 0 0 0 0 0 6.2238 -5.7204 -7.7113 H 0 0 0 0 0 0 5.3399 -4.2823 -7.2343 H 0 0 0 0 0 0 4.0826 -5.6839 -3.9598 H 0 0 0 0 0 0 4.1202 -4.2666 -4.9548 H 0 0 0 0 0 0 4.4248 -2.3535 -3.7686 H 0 0 0 0 0 0 5.8440 -1.2462 -0.8036 H 0 0 0 0 0 0 5.3269 -0.0891 -2.0059 H 0 0 0 0 0 0 4.2015 -0.5195 0.7869 H 0 0 0 0 0 0 5.0015 0.8899 0.1483 H 0 0 0 0 0 0 2.1175 -1.6627 -2.8726 H 0 0 0 0 0 0 3.1846 -0.3233 -3.1651 H 0 0 0 0 0 0 -0.4997 -0.8883 0.7279 H 0 0 0 0 0 0 -2.1704 0.8299 0.3496 H 0 0 0 0 0 0 -2.6819 3.2296 0.3852 H 0 0 0 0 0 0 1.5177 4.1473 0.3051 H 0 0 0 0 0 0 -2.4660 5.1686 -1.1812 H 0 0 0 0 0 0 -3.0314 7.5778 -1.1703 H 0 0 0 0 0 0 -1.8295 9.1357 0.3573 H 0 0 0 0 0 0 -0.0627 8.2555 1.8777 H 0 0 0 0 0 0 8.0765 -6.0198 -4.6980 H 0 0 0 0 0 0 8.6437 -4.8278 -3.5185 H 0 0 0 0 0 0 8.6005 -6.5387 -3.0955 H 0 0 0 0 0 0 6.7001 -5.6038 -3.1228 N 0 3 0 0 0 0 6.1866 -6.4708 -3.1647 H 0 0 0 0 0 0 6.7262 -5.3207 -2.1416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 64 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 M CHG 1 64 1 M END > ZINC04222242 > 5_S_64_7_4_6 > 10_S_9_17_12_11 > 15_S_14_18_17_16 > 29.4033 > 5.43648e-05 > 1 > 5_S_64_7_4_6 > 10_S_9_17_12_11 > 15_S_14_18_17_16 $$$$ ZINC04222272 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 2.3518 2.9670 2.8888 C 0 0 0 0 0 0 3.0753 3.0714 1.5155 C 0 0 1 0 0 0 3.5015 1.6523 1.0519 C 0 0 0 0 0 0 2.3352 0.7801 0.5775 C 0 0 0 0 0 0 1.6156 1.4472 -0.5995 C 0 0 2 0 0 0 2.3466 1.5879 -1.3987 H 0 0 0 0 0 0 1.0075 2.8393 -0.2395 C 0 0 1 0 0 0 2.1474 3.7207 0.4083 C 0 0 1 0 0 0 2.8380 3.8757 -0.4234 H 0 0 0 0 0 0 1.7086 5.1557 0.8072 C 0 0 0 0 0 0 2.8868 5.9631 1.2148 C 0 0 0 0 0 0 4.0892 5.4329 1.6021 C 0 0 0 0 0 0 5.0746 6.4046 1.8072 N 0 0 0 0 0 0 4.6115 7.6409 1.6275 C 0 0 0 0 0 0 2.9147 7.7063 1.1548 S 0 0 0 0 0 0 5.5066 8.7111 1.8079 N 0 0 0 0 0 0 5.2396 10.0232 1.8018 C 0 0 0 0 0 0 4.1389 10.5156 1.5634 O 0 0 0 0 0 0 6.4359 10.9023 2.0377 C 0 0 0 0 0 0 7.4788 10.5063 2.9076 C 0 0 0 0 0 0 8.5900 11.3460 3.1227 C 0 0 0 0 0 0 8.6734 12.6056 2.4795 C 0 0 0 0 0 0 7.6233 13.0030 1.6295 C 0 0 0 0 0 0 6.5126 12.1647 1.4127 C 0 0 0 0 0 0 9.7207 13.4873 2.6309 O 0 0 0 0 0 0 10.7979 13.1120 3.4762 C 0 0 0 0 0 0 4.3830 3.9498 1.6908 C 0 0 1 0 0 0 5.0133 3.7317 0.8267 H 0 0 0 0 0 0 5.2143 3.5984 2.9575 C 0 0 0 0 0 0 6.7079 3.8850 2.8003 C 0 0 0 0 0 0 7.3782 3.2337 2.0029 O 0 0 0 0 0 0 7.2286 4.8484 3.5679 N 0 0 0 0 0 0 8.6161 5.2760 3.5094 C 0 0 0 0 0 0 8.8327 6.4956 4.3013 C 0 0 0 0 0 0 8.9916 7.5010 4.9756 C 0 0 0 0 0 0 0.5772 3.5103 -1.5738 C 0 0 0 0 0 0 -0.2589 2.7105 0.6681 C 0 0 0 0 0 0 -1.3495 2.1606 -0.0386 O 0 0 0 0 0 0 0.6410 0.5471 -1.1002 O 0 0 0 0 0 0 1.4204 2.4176 2.8499 H 0 0 0 0 0 0 2.9498 2.4407 3.6314 H 0 0 0 0 0 0 2.1284 3.9493 3.3051 H 0 0 0 0 0 0 4.2166 1.7287 0.2311 H 0 0 0 0 0 0 4.0299 1.1269 1.8472 H 0 0 0 0 0 0 1.6466 0.5753 1.3968 H 0 0 0 0 0 0 2.7287 -0.1894 0.2698 H 0 0 0 0 0 0 1.2129 5.6596 -0.0211 H 0 0 0 0 0 0 0.9921 5.1392 1.6272 H 0 0 0 0 0 0 6.4640 8.4511 1.9677 H 0 0 0 0 0 0 7.4344 9.5606 3.4268 H 0 0 0 0 0 0 9.3652 11.0035 3.7905 H 0 0 0 0 0 0 7.6707 13.9648 1.1396 H 0 0 0 0 0 0 5.7149 12.4927 0.7602 H 0 0 0 0 0 0 10.4644 12.9632 4.5041 H 0 0 0 0 0 0 11.2881 12.2054 3.1189 H 0 0 0 0 0 0 11.5427 13.9078 3.4839 H 0 0 0 0 0 0 4.8090 4.0969 3.8383 H 0 0 0 0 0 0 5.1674 2.5307 3.1616 H 0 0 0 0 0 0 6.6048 5.3667 4.1662 H 0 0 0 0 0 0 9.2674 4.4879 3.8902 H 0 0 0 0 0 0 8.9086 5.4784 2.4774 H 0 0 0 0 0 0 9.1398 8.3698 5.5776 H 0 0 0 0 0 0 -0.0627 2.8586 -2.1694 H 0 0 0 0 0 0 0.0051 4.4221 -1.4061 H 0 0 0 0 0 0 1.4307 3.7622 -2.2030 H 0 0 0 0 0 0 -0.0948 2.0488 1.5118 H 0 0 0 0 0 0 -0.5820 3.6712 1.0652 H 0 0 0 0 0 0 -0.9796 1.4348 -0.5407 H 0 0 0 0 0 0 1.0831 -0.2040 -1.4710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 3 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC04222272 > 2_R_27_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 27_S_12_2_29_28 > 0.38278 > 6.48652e-05 > 1 > 2_R_27_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 27_S_12_2_29_28 $$$$ ZINC04222428 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.2883 3.2975 2.7264 C 0 0 0 0 0 0 3.0821 3.3380 1.3894 C 0 0 1 0 0 0 3.4701 1.8910 0.9817 C 0 0 0 0 0 0 2.2924 1.0553 0.4709 C 0 0 0 0 0 0 1.6600 1.7201 -0.7565 C 0 0 2 0 0 0 2.4343 1.8093 -1.5214 H 0 0 0 0 0 0 1.0949 3.1452 -0.4614 C 0 0 1 0 0 0 2.2384 3.9953 0.2212 C 0 0 1 0 0 0 2.9750 4.0988 -0.5785 H 0 0 0 0 0 0 1.8430 5.4575 0.5613 C 0 0 0 0 0 0 3.0347 6.2259 1.0031 C 0 0 0 0 0 0 4.1925 5.6573 1.4637 C 0 0 0 0 0 0 5.2099 6.5917 1.6854 N 0 0 0 0 0 0 4.8071 7.8426 1.4654 C 0 0 0 0 0 0 3.1417 7.9634 0.8985 S 0 0 0 0 0 0 5.7223 8.8863 1.6978 N 0 0 0 0 0 0 5.5295 10.2028 1.5542 C 0 0 0 0 0 0 4.4840 10.7250 1.1710 O 0 0 0 0 0 0 6.6997 11.0341 1.8976 C 0 0 0 0 0 0 6.8693 12.3909 1.8541 C 0 0 0 0 0 0 8.1962 12.6522 2.2975 C 0 0 0 0 0 0 8.7437 11.4337 2.5816 C 0 0 0 0 0 0 7.8464 10.4371 2.3435 O 0 0 0 0 0 0 4.4154 4.1667 1.6099 C 0 0 1 0 0 0 5.0742 3.8985 0.7822 H 0 0 0 0 0 0 5.1669 3.8167 2.9280 C 0 0 0 0 0 0 6.6808 4.0756 2.8426 C 0 0 0 0 0 0 7.3118 3.4656 1.9785 O 0 0 0 0 0 0 7.2804 4.9490 3.6907 N 0 0 0 0 0 0 6.5755 5.6609 4.7613 C 0 0 0 0 0 0 8.6983 5.3002 3.5414 C 0 0 0 0 0 0 8.8722 6.4359 2.5505 C 0 0 0 0 0 0 9.4809 7.5997 2.8236 C 0 0 0 0 0 0 0.7598 3.7978 -1.8317 C 0 0 0 0 0 0 -0.2188 3.0934 0.3844 C 0 0 0 0 0 0 -1.2961 2.5709 -0.3626 O 0 0 0 0 0 0 0.6734 0.8480 -1.2828 O 0 0 0 0 0 0 2.8267 2.7641 3.5086 H 0 0 0 0 0 0 2.0879 4.2984 3.1091 H 0 0 0 0 0 0 1.3369 2.7874 2.6536 H 0 0 0 0 0 0 3.9358 1.3650 1.8149 H 0 0 0 0 0 0 4.2269 1.9164 0.1960 H 0 0 0 0 0 0 1.5564 0.9006 1.2594 H 0 0 0 0 0 0 2.6588 0.0626 0.2068 H 0 0 0 0 0 0 1.0892 5.4934 1.3465 H 0 0 0 0 0 0 1.4085 5.9586 -0.3023 H 0 0 0 0 0 0 6.6369 8.6127 2.0198 H 0 0 0 0 0 0 6.1179 13.1008 1.5382 H 0 0 0 0 0 0 8.6865 13.6102 2.3961 H 0 0 0 0 0 0 9.7100 11.1122 2.9442 H 0 0 0 0 0 0 4.6880 4.3046 3.7735 H 0 0 0 0 0 0 5.0960 2.7498 3.1280 H 0 0 0 0 0 0 6.1762 4.9574 5.4927 H 0 0 0 0 0 0 7.2246 6.3539 5.2970 H 0 0 0 0 0 0 5.7520 6.2531 4.3614 H 0 0 0 0 0 0 9.1392 5.5652 4.5031 H 0 0 0 0 0 0 9.2753 4.4430 3.1887 H 0 0 0 0 0 0 8.4730 6.2631 1.5597 H 0 0 0 0 0 0 9.8925 7.8046 3.8012 H 0 0 0 0 0 0 9.5774 8.3654 2.0676 H 0 0 0 0 0 0 0.1231 3.1574 -2.4428 H 0 0 0 0 0 0 0.2192 4.7364 -1.7154 H 0 0 0 0 0 0 1.6532 3.9978 -2.4230 H 0 0 0 0 0 0 -0.1250 2.4479 1.2510 H 0 0 0 0 0 0 -0.5192 4.0770 0.7414 H 0 0 0 0 0 0 -0.9334 1.8175 -0.8277 H 0 0 0 0 0 0 1.1009 0.0710 -1.6152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC04222428 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 18.2855 > 8.12029e-05 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222430 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 0.9415 1.7550 2.9460 C 0 0 0 0 0 0 1.8311 1.5491 1.6865 C 0 0 1 0 0 0 2.1893 0.0443 1.5505 C 0 0 0 0 0 0 1.0219 -0.8308 1.0847 C 0 0 0 0 0 0 0.5121 -0.3567 -0.2803 C 0 0 2 0 0 0 1.3456 -0.4123 -0.9836 H 0 0 0 0 0 0 -0.0179 1.1117 -0.2618 C 0 0 1 0 0 0 1.1045 2.0304 0.3642 C 0 0 1 0 0 0 1.9028 1.9827 -0.3795 H 0 0 0 0 0 0 0.7428 3.5388 0.4313 C 0 0 0 0 0 0 1.9160 4.3400 0.8657 C 0 0 0 0 0 0 3.0116 3.8252 1.5072 C 0 0 0 0 0 0 4.0267 4.7691 1.7064 N 0 0 0 0 0 0 3.6837 5.9782 1.2592 C 0 0 0 0 0 0 2.0808 6.0418 0.5277 S 0 0 0 0 0 0 4.6110 7.0281 1.3962 N 0 0 0 0 0 0 4.4574 8.3181 1.0753 C 0 0 0 0 0 0 3.4330 8.8130 0.6086 O 0 0 0 0 0 0 5.6447 9.1546 1.3370 C 0 0 0 0 0 0 5.8521 10.4919 1.1363 C 0 0 0 0 0 0 7.1806 10.7688 1.5649 C 0 0 0 0 0 0 7.6914 9.5785 1.9983 C 0 0 0 0 0 0 6.7695 8.5842 1.8679 O 0 0 0 0 0 0 3.1762 2.3650 1.8706 C 0 0 1 0 0 0 3.8723 1.9646 1.1311 H 0 0 0 0 0 0 3.8393 2.1896 3.2656 C 0 0 0 0 0 0 5.3651 2.2702 3.2200 C 0 0 0 0 0 0 6.0002 1.4118 2.6120 O 0 0 0 0 0 0 5.9407 3.2951 3.8603 N 0 0 0 0 0 0 7.3675 3.4688 4.1101 C 0 0 0 0 0 0 7.9947 2.3446 4.8758 C 0 0 0 0 0 0 8.4527 1.1008 4.5385 C 0 0 0 0 0 0 8.9356 0.5082 5.7380 C 0 0 0 0 0 0 8.7345 1.4344 6.7213 C 0 0 0 0 0 0 8.1602 2.5584 6.2119 O 0 0 0 0 0 0 -0.2266 1.5428 -1.7403 C 0 0 0 0 0 0 -1.3911 1.2320 0.4758 C 0 0 0 0 0 0 -2.4286 0.6175 -0.2574 O 0 0 0 0 0 0 -0.4642 -1.2764 -0.7406 O 0 0 0 0 0 0 1.4051 1.3598 3.8486 H 0 0 0 0 0 0 0.7414 2.8098 3.1341 H 0 0 0 0 0 0 -0.0157 1.2532 2.8891 H 0 0 0 0 0 0 2.5667 -0.3522 2.4928 H 0 0 0 0 0 0 3.0058 -0.0801 0.8373 H 0 0 0 0 0 0 0.2225 -0.8360 1.8251 H 0 0 0 0 0 0 1.3679 -1.8627 1.0130 H 0 0 0 0 0 0 -0.0791 3.7195 1.1225 H 0 0 0 0 0 0 0.4120 3.9064 -0.5390 H 0 0 0 0 0 0 5.5107 6.7831 1.7751 H 0 0 0 0 0 0 5.1246 11.1789 0.7273 H 0 0 0 0 0 0 7.6964 11.7185 1.5562 H 0 0 0 0 0 0 8.6453 9.2775 2.4086 H 0 0 0 0 0 0 3.4229 2.8930 3.9872 H 0 0 0 0 0 0 3.6427 1.1964 3.6636 H 0 0 0 0 0 0 5.3247 3.9766 4.2729 H 0 0 0 0 0 0 7.8751 3.5785 3.1508 H 0 0 0 0 0 0 7.5155 4.4076 4.6440 H 0 0 0 0 0 0 8.4286 0.6721 3.5464 H 0 0 0 0 0 0 9.3697 -0.4729 5.8649 H 0 0 0 0 0 0 8.9287 1.4553 7.7841 H 0 0 0 0 0 0 -0.8429 0.8300 -2.2891 H 0 0 0 0 0 0 -0.7358 2.5028 -1.8172 H 0 0 0 0 0 0 0.7146 1.6190 -2.2844 H 0 0 0 0 0 0 -1.3838 0.7393 1.4421 H 0 0 0 0 0 0 -1.6824 2.2678 0.6408 H 0 0 0 0 0 0 -2.0586 -0.2094 -0.5660 H 0 0 0 0 0 0 -0.0436 -2.1091 -0.9040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC04222430 > 2_R_24_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -6.13645 > 4.58075e-05 > 1 > 2_R_24_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222431 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 8.7447 6.4257 2.8567 C 0 0 0 0 0 0 8.5972 5.1514 3.7018 C 0 0 0 0 0 0 9.0901 5.3633 5.1392 C 0 0 0 0 0 0 7.2006 4.7311 3.7195 N 0 0 0 0 0 0 6.6595 3.7891 2.9339 C 0 0 0 0 0 0 7.3134 3.1135 2.1425 O 0 0 0 0 0 0 5.1520 3.5638 3.0595 C 0 0 0 0 0 0 4.3700 3.9110 1.7603 C 0 0 2 0 0 0 5.0137 3.6433 0.9203 H 0 0 0 0 0 0 4.1393 5.4011 1.6214 C 0 0 0 0 0 0 2.9770 5.9660 1.1665 C 0 0 0 0 0 0 3.0795 7.7039 1.0538 S 0 0 0 0 0 0 4.7505 7.5864 1.6021 C 0 0 0 0 0 0 5.1539 6.3391 1.8393 N 0 0 0 0 0 0 5.6777 8.6264 1.7907 N 0 0 0 0 0 0 5.4848 9.9445 1.6747 C 0 0 0 0 0 0 4.4161 10.4798 1.3852 O 0 0 0 0 0 0 6.6890 10.7560 1.9376 C 0 0 0 0 0 0 6.8732 12.1112 1.9094 C 0 0 0 0 0 0 8.2364 12.3457 2.2449 C 0 0 0 0 0 0 8.7890 11.1144 2.4552 C 0 0 0 0 0 0 7.8609 10.1343 2.2735 O 0 0 0 0 0 0 1.7820 5.1940 0.7400 C 0 0 0 0 0 0 2.1724 3.7280 0.4088 C 0 0 1 0 0 0 2.8970 3.8238 -0.4027 H 0 0 0 0 0 0 3.0336 3.0811 1.5702 C 0 0 1 0 0 0 3.4148 1.6299 1.1709 C 0 0 0 0 0 0 2.2297 0.7900 0.6848 C 0 0 0 0 0 0 1.5794 1.4441 -0.5388 C 0 0 2 0 0 0 2.3424 1.5267 -1.3157 H 0 0 0 0 0 0 1.0184 2.8716 -0.2476 C 0 0 2 0 0 0 0.6607 3.5118 -1.6179 C 0 0 0 0 0 0 -0.2813 2.8272 0.6200 C 0 0 0 0 0 0 -1.3695 2.2945 -0.1036 O 0 0 0 0 0 0 0.5854 0.5673 -1.0431 O 0 0 0 0 0 0 2.2618 3.0561 2.9205 C 0 0 0 0 0 0 8.1701 7.2530 3.2734 H 0 0 0 0 0 0 9.7874 6.7394 2.7997 H 0 0 0 0 0 0 8.3984 6.2579 1.8357 H 0 0 0 0 0 0 9.2108 4.3677 3.2513 H 0 0 0 0 0 0 8.9984 4.4474 5.7244 H 0 0 0 0 0 0 10.1416 5.6522 5.1518 H 0 0 0 0 0 0 8.5262 6.1452 5.6489 H 0 0 0 0 0 0 6.5671 5.2549 4.3024 H 0 0 0 0 0 0 4.7430 4.1039 3.9137 H 0 0 0 0 0 0 5.0574 2.5053 3.2927 H 0 0 0 0 0 0 6.6125 8.3481 2.0398 H 0 0 0 0 0 0 6.1083 12.8374 1.6726 H 0 0 0 0 0 0 8.7470 13.2950 2.3217 H 0 0 0 0 0 0 9.7784 10.7731 2.7262 H 0 0 0 0 0 0 1.3408 5.6880 -0.1243 H 0 0 0 0 0 0 1.0348 5.2373 1.5310 H 0 0 0 0 0 0 4.1607 1.6475 0.3746 H 0 0 0 0 0 0 3.8920 1.1113 2.0022 H 0 0 0 0 0 0 1.5055 0.6423 1.4855 H 0 0 0 0 0 0 2.5924 -0.2050 0.4241 H 0 0 0 0 0 0 0.0140 2.8660 -2.2125 H 0 0 0 0 0 0 0.1222 4.4515 -1.5011 H 0 0 0 0 0 0 1.5443 3.7062 -2.2255 H 0 0 0 0 0 0 -0.1720 2.1923 1.4926 H 0 0 0 0 0 0 -0.5780 3.8142 0.9703 H 0 0 0 0 0 0 -1.0124 1.5376 -0.5677 H 0 0 0 0 0 0 1.0083 -0.2135 -1.3726 H 0 0 0 0 0 0 1.3133 2.5375 2.8706 H 0 0 0 0 0 0 2.8163 2.5394 3.7026 H 0 0 0 0 0 0 2.0601 4.0611 3.2911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC04222431 > 8_S_10_26_7_9 > 24_S_31_26_23_25 > 26_R_8_24_27_36 > 29_R_35_31_28_30 > 31_R_29_33_24_32 > 3.40385 > 9.42045e-05 > 1 > 8_S_10_26_7_9 > 24_S_31_26_23_25 > 26_R_8_24_27_36 > 29_R_35_31_28_30 > 31_R_29_33_24_32 $$$$ ZINC04222433 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.3418 3.3085 2.7206 C 0 0 0 0 0 0 3.0967 3.3674 1.3620 C 0 0 1 0 0 0 3.5029 1.9296 0.9399 C 0 0 0 0 0 0 2.3294 1.0711 0.4582 C 0 0 0 0 0 0 1.6504 1.7261 -0.7494 C 0 0 2 0 0 0 2.4017 1.8337 -1.5346 H 0 0 0 0 0 0 1.0639 3.1381 -0.4341 C 0 0 1 0 0 0 2.2079 4.0102 0.2190 C 0 0 1 0 0 0 2.9203 4.1304 -0.6001 H 0 0 0 0 0 0 1.7920 5.4639 0.5723 C 0 0 0 0 0 0 2.9773 6.2552 0.9903 C 0 0 0 0 0 0 4.1571 5.7084 1.4202 C 0 0 0 0 0 0 5.1573 6.6622 1.6313 N 0 0 0 0 0 0 4.7257 7.9049 1.4233 C 0 0 0 0 0 0 3.0465 7.9956 0.8934 S 0 0 0 0 0 0 5.6278 8.9623 1.6393 N 0 0 0 0 0 0 5.4181 10.2750 1.4883 C 0 0 0 0 0 0 4.3619 10.7826 1.1152 O 0 0 0 0 0 0 6.5851 11.1203 1.8081 C 0 0 0 0 0 0 6.7429 12.4780 1.7479 C 0 0 0 0 0 0 8.0725 12.7550 2.1733 C 0 0 0 0 0 0 8.6337 11.5444 2.4645 C 0 0 0 0 0 0 7.7426 10.5379 2.2458 O 0 0 0 0 0 0 4.4180 4.2229 1.5470 C 0 0 1 0 0 0 5.0555 3.9755 0.6964 H 0 0 0 0 0 0 5.2195 3.8824 2.8376 C 0 0 0 0 0 0 6.7268 4.1603 2.7004 C 0 0 0 0 0 0 7.3346 3.5559 1.8160 O 0 0 0 0 0 0 7.3459 5.0360 3.5329 N 0 0 0 0 0 0 6.6715 5.7170 4.6436 C 0 0 0 0 0 0 8.7607 5.3927 3.3507 C 0 0 0 0 0 0 8.9424 6.5844 2.5012 C 0 0 0 0 0 0 9.0894 7.5595 1.7811 C 0 0 0 0 0 0 0.6768 3.7871 -1.7924 C 0 0 0 0 0 0 -0.2242 3.0566 0.4479 C 0 0 0 0 0 0 -1.3101 2.5114 -0.2696 O 0 0 0 0 0 0 0.6684 0.8349 -1.2519 O 0 0 0 0 0 0 2.9152 2.7895 3.4875 H 0 0 0 0 0 0 2.1273 4.3043 3.1086 H 0 0 0 0 0 0 1.4019 2.7744 2.6744 H 0 0 0 0 0 0 4.0012 1.4111 1.7588 H 0 0 0 0 0 0 4.2380 1.9725 0.1345 H 0 0 0 0 0 0 1.6184 0.8989 1.2658 H 0 0 0 0 0 0 2.7091 0.0870 0.1809 H 0 0 0 0 0 0 1.0557 5.4827 1.3745 H 0 0 0 0 0 0 1.3282 5.9585 -0.2798 H 0 0 0 0 0 0 6.5499 8.6993 1.9483 H 0 0 0 0 0 0 5.9816 13.1783 1.4340 H 0 0 0 0 0 0 8.5553 13.7183 2.2571 H 0 0 0 0 0 0 9.6062 11.2350 2.8215 H 0 0 0 0 0 0 4.7623 4.3637 3.6988 H 0 0 0 0 0 0 5.1698 2.8148 3.0394 H 0 0 0 0 0 0 6.2967 4.9936 5.3685 H 0 0 0 0 0 0 7.3360 6.3967 5.1777 H 0 0 0 0 0 0 5.8347 6.3163 4.2837 H 0 0 0 0 0 0 9.2397 5.5847 4.3110 H 0 0 0 0 0 0 9.3270 4.5753 2.9004 H 0 0 0 0 0 0 9.2278 8.4016 1.1402 H 0 0 0 0 0 0 0.0366 3.1350 -2.3873 H 0 0 0 0 0 0 0.1203 4.7139 -1.6579 H 0 0 0 0 0 0 1.5489 4.0072 -2.4078 H 0 0 0 0 0 0 -0.0919 2.4127 1.3107 H 0 0 0 0 0 0 -0.5361 4.0330 0.8147 H 0 0 0 0 0 0 -0.9438 1.7675 -0.7471 H 0 0 0 0 0 0 1.1031 0.0682 -1.5986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 3 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC04222433 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 14.4451 > 8.08555e-05 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222439 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 2.1062 3.3427 2.9634 C 0 0 0 0 0 0 3.0285 3.2454 1.7140 C 0 0 1 0 0 0 3.4756 1.7711 1.5196 C 0 0 0 0 0 0 2.3634 0.8499 1.0082 C 0 0 0 0 0 0 1.8365 1.3459 -0.3430 C 0 0 2 0 0 0 2.6741 1.3587 -1.0434 H 0 0 0 0 0 0 1.2290 2.7825 -0.2757 C 0 0 1 0 0 0 2.2914 3.7361 0.4020 C 0 0 1 0 0 0 3.0982 3.7641 -0.3335 H 0 0 0 0 0 0 1.8427 5.2160 0.5286 C 0 0 0 0 0 0 2.9731 6.0628 0.9881 C 0 0 0 0 0 0 4.0927 5.5891 1.6191 C 0 0 0 0 0 0 5.0671 6.5763 1.8282 N 0 0 0 0 0 0 4.6578 7.7771 1.4075 C 0 0 0 0 0 0 3.0494 7.7760 0.6874 S 0 0 0 0 0 0 5.5331 8.8721 1.5401 N 0 0 0 0 0 0 5.2680 10.1684 1.3374 C 0 0 0 0 0 0 4.1638 10.6240 1.0512 O 0 0 0 0 0 0 6.4285 11.0629 1.5142 C 0 0 0 0 0 0 6.5242 12.4223 1.3963 C 0 0 0 0 0 0 7.8786 12.7626 1.6675 C 0 0 0 0 0 0 8.5161 11.5846 1.9336 C 0 0 0 0 0 0 7.6477 10.5368 1.8499 O 0 0 0 0 0 0 4.3216 4.1305 1.9595 C 0 0 1 0 0 0 5.0663 3.7825 1.2412 H 0 0 0 0 0 0 4.9365 3.9598 3.3769 C 0 0 0 0 0 0 6.4470 4.1837 3.4157 C 0 0 0 0 0 0 7.2097 3.4048 2.8479 O 0 0 0 0 0 0 6.9080 5.2295 4.1138 N 0 0 0 0 0 0 8.3181 5.5952 4.1700 C 0 0 0 0 0 0 9.1430 4.5928 5.0129 C 0 0 0 0 0 0 11.0388 6.0832 5.6200 C 0 0 0 0 0 0 11.3902 3.6625 5.3962 C 0 0 0 0 0 0 1.0181 3.2594 -1.7401 C 0 0 0 0 0 0 -0.1594 2.7985 0.4440 C 0 0 0 0 0 0 -1.1587 2.1834 -0.3386 O 0 0 0 0 0 0 0.9099 0.3961 -0.8409 O 0 0 0 0 0 0 1.1706 2.8097 2.8552 H 0 0 0 0 0 0 2.5637 2.9126 3.8530 H 0 0 0 0 0 0 1.8574 4.3761 3.2050 H 0 0 0 0 0 0 4.3002 1.7233 0.8066 H 0 0 0 0 0 0 3.8693 1.3585 2.4482 H 0 0 0 0 0 0 1.5590 0.7706 1.7391 H 0 0 0 0 0 0 2.7661 -0.1579 0.8997 H 0 0 0 0 0 0 1.4857 5.6009 -0.4257 H 0 0 0 0 0 0 1.0148 5.3235 1.2280 H 0 0 0 0 0 0 6.4813 8.6656 1.7999 H 0 0 0 0 0 0 5.7079 13.0835 1.1395 H 0 0 0 0 0 0 8.3277 13.7460 1.6634 H 0 0 0 0 0 0 9.5358 11.3306 2.1851 H 0 0 0 0 0 0 4.4224 4.5940 4.0999 H 0 0 0 0 0 0 4.8095 2.9365 3.7248 H 0 0 0 0 0 0 6.2189 5.8679 4.4898 H 0 0 0 0 0 0 8.7022 5.6508 3.1488 H 0 0 0 0 0 0 8.3790 6.6022 4.5831 H 0 0 0 0 0 0 8.8117 4.6086 6.0530 H 0 0 0 0 0 0 8.9547 3.5794 4.6553 H 0 0 0 0 0 0 10.7999 6.0557 6.6848 H 0 0 0 0 0 0 12.1168 6.2254 5.5241 H 0 0 0 0 0 0 10.5644 6.9654 5.1893 H 0 0 0 0 0 0 11.1368 2.7710 4.8193 H 0 0 0 0 0 0 12.4613 3.8316 5.2723 H 0 0 0 0 0 0 11.2028 3.4463 6.4497 H 0 0 0 0 0 0 0.4518 2.5350 -2.3264 H 0 0 0 0 0 0 0.4547 4.1906 -1.7891 H 0 0 0 0 0 0 1.9604 3.4105 -2.2663 H 0 0 0 0 0 0 -0.1449 2.2490 1.3794 H 0 0 0 0 0 0 -0.5009 3.8085 0.6636 H 0 0 0 0 0 0 -0.7597 1.3814 -0.6740 H 0 0 0 0 0 0 1.3704 -0.4029 -1.0569 H 0 0 0 0 0 0 10.6074 4.8371 4.9386 N 0 3 0 0 0 0 10.8224 4.9403 3.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 37 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 71 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 71 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 71 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04222439 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > 27.2123 > 8.47648e-05 > 1 > 2_R_24_8_3_1 > 5_R_37_7_4_6 > 7_R_5_35_8_34 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222445 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.2645 2.9694 2.9008 C 0 0 0 0 0 0 3.0331 3.0395 1.5500 C 0 0 1 0 0 0 3.3950 1.6011 1.0914 C 0 0 0 0 0 0 2.1972 0.7955 0.5793 C 0 0 0 0 0 0 1.5499 1.5049 -0.6149 C 0 0 2 0 0 0 2.3107 1.6082 -1.3915 H 0 0 0 0 0 0 1.0082 2.9269 -0.2659 C 0 0 1 0 0 0 2.1745 3.7425 0.4201 C 0 0 1 0 0 0 2.8965 3.8635 -0.3903 H 0 0 0 0 0 0 1.8023 5.1971 0.8153 C 0 0 0 0 0 0 3.0114 5.9383 1.2564 C 0 0 0 0 0 0 4.1723 5.3424 1.6738 C 0 0 0 0 0 0 5.2045 6.2591 1.9016 N 0 0 0 0 0 0 4.8155 7.5196 1.7150 C 0 0 0 0 0 0 3.1370 7.6774 1.2000 S 0 0 0 0 0 0 5.7625 8.5422 1.9086 N 0 0 0 0 0 0 5.5662 9.8654 1.8890 C 0 0 0 0 0 0 4.4742 10.4138 1.7505 O 0 0 0 0 0 0 6.7903 10.6679 2.0800 C 0 0 0 0 0 0 6.9595 12.0221 2.1768 C 0 0 0 0 0 0 8.3541 12.2496 2.3465 C 0 0 0 0 0 0 8.9396 11.0158 2.3397 C 0 0 0 0 0 0 8.0015 10.0408 2.1833 O 0 0 0 0 0 0 4.3811 3.8445 1.7686 C 0 0 1 0 0 0 5.0268 3.5925 0.9252 H 0 0 0 0 0 0 5.1509 3.4449 3.0598 C 0 0 0 0 0 0 6.6621 3.6471 2.9499 C 0 0 0 0 0 0 7.3307 2.9071 2.2324 O 0 0 0 0 0 0 7.1933 4.6436 3.6656 N 0 0 0 0 0 0 8.5884 5.0472 3.6180 C 0 0 0 0 0 0 8.7358 6.4597 3.9981 C 0 0 0 0 0 0 8.8183 7.6360 4.3143 C 0 0 0 0 0 0 0.6554 3.6252 -1.6089 C 0 0 0 0 0 0 -0.2900 2.8643 0.6030 C 0 0 0 0 0 0 -1.3875 2.3783 -0.1391 O 0 0 0 0 0 0 0.5429 0.6611 -1.1485 O 0 0 0 0 0 0 1.3041 2.4759 2.8308 H 0 0 0 0 0 0 2.8085 2.4048 3.6567 H 0 0 0 0 0 0 2.0867 3.9606 3.3180 H 0 0 0 0 0 0 4.1365 1.6415 0.2919 H 0 0 0 0 0 0 3.8710 1.0449 1.8989 H 0 0 0 0 0 0 1.4748 0.6261 1.3774 H 0 0 0 0 0 0 2.5459 -0.1931 0.2785 H 0 0 0 0 0 0 1.3556 5.7300 -0.0226 H 0 0 0 0 0 0 1.0652 5.2157 1.6168 H 0 0 0 0 0 0 6.7113 8.2444 2.0691 H 0 0 0 0 0 0 6.1642 12.7524 2.1258 H 0 0 0 0 0 0 8.8636 13.1967 2.4543 H 0 0 0 0 0 0 9.9600 10.6693 2.4274 H 0 0 0 0 0 0 4.7479 3.9641 3.9297 H 0 0 0 0 0 0 5.0371 2.3813 3.2595 H 0 0 0 0 0 0 6.5598 5.2388 4.1763 H 0 0 0 0 0 0 9.1784 4.4319 4.2981 H 0 0 0 0 0 0 8.9990 4.9223 2.6141 H 0 0 0 0 0 0 8.8867 8.6660 4.5864 H 0 0 0 0 0 0 -0.0009 3.0115 -2.2267 H 0 0 0 0 0 0 0.1291 4.5663 -1.4536 H 0 0 0 0 0 0 1.5398 3.8322 -2.2111 H 0 0 0 0 0 0 -0.1878 2.1908 1.4472 H 0 0 0 0 0 0 -0.5714 3.8396 0.9962 H 0 0 0 0 0 0 -1.0432 1.6349 -0.6335 H 0 0 0 0 0 0 0.9541 -0.1132 -1.5069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 3 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC04222445 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -3.06132 > 9.45932e-05 > 1 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222514 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.2451 3.0311 2.9049 C 0 0 0 0 0 0 3.0276 3.0604 1.5610 C 0 0 1 0 0 0 3.3755 1.6080 1.1365 C 0 0 0 0 0 0 2.1748 0.8085 0.6219 C 0 0 0 0 0 0 1.5526 1.5042 -0.5933 C 0 0 2 0 0 0 2.3249 1.5840 -1.3614 H 0 0 0 0 0 0 1.0241 2.9386 -0.2766 C 0 0 1 0 0 0 2.1930 3.7534 0.4058 C 0 0 1 0 0 0 2.9275 3.8464 -0.3970 H 0 0 0 0 0 0 1.8350 5.2236 0.7594 C 0 0 0 0 0 0 3.0372 5.9557 1.2345 C 0 0 0 0 0 0 4.1788 5.3494 1.6866 C 0 0 0 0 0 0 5.2001 6.2586 1.9707 N 0 0 0 0 0 0 4.8290 7.5184 1.7826 C 0 0 0 0 0 0 3.1809 7.6956 1.1980 S 0 0 0 0 0 0 5.6776 8.5765 2.0218 N 0 0 0 0 0 0 5.5487 10.0118 1.9159 C 0 0 0 0 0 0 6.8318 10.6958 2.3320 C 0 0 0 0 0 0 6.9976 11.1444 3.6582 C 0 0 0 0 0 0 8.2078 11.7477 4.0533 C 0 0 0 0 0 0 9.2560 11.8988 3.1246 C 0 0 0 0 0 0 9.0949 11.4445 1.8011 C 0 0 0 0 0 0 7.8849 10.8412 1.4059 C 0 0 0 0 0 0 4.3824 3.8519 1.7760 C 0 0 1 0 0 0 5.0198 3.5977 0.9268 H 0 0 0 0 0 0 5.1636 3.4481 3.0602 C 0 0 0 0 0 0 6.6810 3.5750 2.9072 C 0 0 0 0 0 0 7.3112 2.7035 2.3133 O 0 0 0 0 0 0 7.2580 4.6543 3.4453 N 0 0 0 0 0 0 8.6608 5.0118 3.3117 C 0 0 0 0 0 0 8.8353 6.4722 3.3551 C 0 0 0 0 0 0 8.9429 7.6884 3.3844 C 0 0 0 0 0 0 0.6923 3.6157 -1.6357 C 0 0 0 0 0 0 -0.2828 2.9070 0.5808 C 0 0 0 0 0 0 -1.3778 2.4162 -0.1618 O 0 0 0 0 0 0 0.5421 0.6633 -1.1250 O 0 0 0 0 0 0 1.2891 2.5277 2.8407 H 0 0 0 0 0 0 2.7851 2.4968 3.6852 H 0 0 0 0 0 0 2.0564 4.0342 3.2872 H 0 0 0 0 0 0 4.1304 1.6221 0.3486 H 0 0 0 0 0 0 3.8303 1.0605 1.9618 H 0 0 0 0 0 0 1.4399 0.6618 1.4129 H 0 0 0 0 0 0 2.5155 -0.1895 0.3435 H 0 0 0 0 0 0 1.4286 5.7473 -0.1045 H 0 0 0 0 0 0 1.0703 5.2697 1.5332 H 0 0 0 0 0 0 6.6003 8.2807 2.3047 H 0 0 0 0 0 0 5.3034 10.2822 0.8877 H 0 0 0 0 0 0 4.7231 10.3528 2.5423 H 0 0 0 0 0 0 6.1987 11.0215 4.3754 H 0 0 0 0 0 0 8.3319 12.0942 5.0693 H 0 0 0 0 0 0 10.1836 12.3633 3.4273 H 0 0 0 0 0 0 9.8996 11.5577 1.0887 H 0 0 0 0 0 0 7.7665 10.4845 0.3925 H 0 0 0 0 0 0 4.8084 4.0054 3.9274 H 0 0 0 0 0 0 5.0053 2.3971 3.2926 H 0 0 0 0 0 0 6.6416 5.3618 3.8175 H 0 0 0 0 0 0 9.2384 4.5609 4.1189 H 0 0 0 0 0 0 9.0717 4.6519 2.3664 H 0 0 0 0 0 0 9.0335 8.7533 3.4023 H 0 0 0 0 0 0 0.0347 2.9981 -2.2482 H 0 0 0 0 0 0 0.1757 4.5655 -1.5029 H 0 0 0 0 0 0 1.5850 3.8008 -2.2328 H 0 0 0 0 0 0 -0.1946 2.2523 1.4412 H 0 0 0 0 0 0 -0.5597 3.8930 0.9495 H 0 0 0 0 0 0 -1.0357 1.6599 -0.6381 H 0 0 0 0 0 0 0.9479 -0.1246 -1.4592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 3 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC04222514 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 > -10.4169 > 9.40878e-05 > 1 > 2_R_24_8_3_1 > 5_R_36_7_4_6 > 7_R_5_34_8_33 > 8_S_7_2_10_9 > 24_S_12_2_26_25 $$$$ ZINC04222694 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.5590 -7.7968 1.9248 C 0 0 0 0 0 0 -4.3376 -6.5787 2.8449 C 0 0 0 0 0 0 -4.0537 -6.9650 3.8270 H 0 0 0 0 0 0 -5.6723 -5.8328 3.0360 C 0 0 0 0 0 0 -3.2004 -5.6501 2.3347 C 0 0 1 0 0 0 -3.4800 -5.2013 1.3816 H 0 0 0 0 0 0 -2.7856 -4.5835 3.3512 C 0 0 0 0 0 0 -2.1379 -4.9783 4.3207 O 0 0 0 0 0 0 -2.9474 -3.2745 3.0608 N 0 0 0 0 0 0 -3.9128 -2.6891 2.1348 C 0 0 0 0 0 0 -3.2421 -2.0724 0.8908 C 0 0 0 0 0 0 -1.9238 -1.4303 1.1043 N 0 0 0 0 0 0 -1.0946 -1.8258 2.2604 C 0 0 1 0 0 0 -0.5398 -0.9599 2.6288 H 0 0 0 0 0 0 -1.9440 -2.2995 3.4726 C 0 0 0 0 0 0 -0.0821 -2.8721 1.7333 C 0 0 0 0 0 0 -0.2812 -4.0878 1.8416 O 0 0 0 0 0 0 0.9530 -2.4047 1.0287 N 0 0 0 0 0 0 1.1144 -1.0648 0.5841 C 0 0 0 0 0 0 2.4341 -0.5731 0.5312 C 0 0 0 0 0 0 2.6926 0.7363 0.0898 C 0 0 0 0 0 0 1.6434 1.5803 -0.3277 C 0 0 0 0 0 0 0.3257 1.0764 -0.2905 C 0 0 0 0 0 0 0.0339 -0.2295 0.1646 C 0 0 0 0 0 0 -1.4036 -0.6965 0.0828 C 0 0 0 0 0 0 -2.0707 -0.3915 -0.9046 O 0 0 0 0 0 0 1.9173 2.9498 -0.8038 C 0 0 0 0 0 0 1.0788 4.0272 -0.4371 C 0 0 0 0 0 0 1.3375 5.3364 -0.8892 C 0 0 0 0 0 0 2.4466 5.5876 -1.7220 C 0 0 0 0 0 0 3.2881 4.5243 -2.0949 C 0 0 0 0 0 0 3.0249 3.2180 -1.6394 C 0 0 0 0 0 0 2.8155 7.2113 -2.3161 S 0 0 0 0 0 0 1.5402 8.3526 -1.7149 C 0 0 0 0 0 0 -3.6916 -8.4554 1.8796 H 0 0 0 0 0 0 -5.3864 -8.4097 2.2881 H 0 0 0 0 0 0 -4.8112 -7.4945 0.9070 H 0 0 0 0 0 0 -5.5874 -5.0103 3.7477 H 0 0 0 0 0 0 -6.0483 -5.4258 2.0963 H 0 0 0 0 0 0 -6.4415 -6.5013 3.4268 H 0 0 0 0 0 0 -4.4324 -1.8952 2.6754 H 0 0 0 0 0 0 -4.7033 -3.3803 1.8436 H 0 0 0 0 0 0 -3.9430 -1.3582 0.4513 H 0 0 0 0 0 0 -3.1040 -2.8498 0.1376 H 0 0 0 0 0 0 -1.2854 -2.6720 4.2606 H 0 0 0 0 0 0 -2.4535 -1.4427 3.9169 H 0 0 0 0 0 0 1.6839 -3.0579 0.7863 H 0 0 0 0 0 0 3.2671 -1.1892 0.8394 H 0 0 0 0 0 0 3.7116 1.0966 0.0743 H 0 0 0 0 0 0 -0.4835 1.7018 -0.6433 H 0 0 0 0 0 0 0.2288 3.8566 0.2065 H 0 0 0 0 0 0 0.6776 6.1335 -0.5862 H 0 0 0 0 0 0 4.1375 4.7125 -2.7355 H 0 0 0 0 0 0 3.6799 2.4168 -1.9482 H 0 0 0 0 0 0 0.5552 8.0517 -2.0720 H 0 0 0 0 0 0 1.5314 8.3811 -0.6253 H 0 0 0 0 0 0 1.7421 9.3597 -2.0801 H 0 0 0 0 0 0 -1.6675 -6.7503 3.0112 H 0 0 0 0 0 0 -2.0678 -7.1484 1.4349 H 0 0 0 0 0 0 -1.9567 -6.4061 2.1045 N 0 3 0 0 0 0 -1.2437 -5.7354 1.8196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 60 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 58 60 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04222694 > 5_S_60_7_2_6 > 13_S_12_16_15_14 > 28.3841 > 8.14763e-05 > 1 > 5_S_60_7_2_6 > 13_S_12_16_15_14 $$$$ ZINC04222855 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.7397 1.8482 1.2292 C 0 0 0 0 0 0 -3.4183 0.5408 0.8349 C 0 0 0 0 0 0 -4.6439 0.5219 0.7384 O 0 0 0 0 0 0 -2.5497 -0.6456 0.5889 C 0 0 0 0 0 0 -1.1379 -0.5593 0.6338 C 0 0 0 0 0 0 -0.3485 -1.6970 0.3817 C 0 0 0 0 0 0 -0.9590 -2.9293 0.0868 C 0 0 0 0 0 0 -2.3637 -3.0388 0.0491 C 0 0 0 0 0 0 -3.1530 -1.8894 0.2918 C 0 0 0 0 0 0 -2.9077 -4.3104 -0.2678 N 0 0 0 0 0 0 -4.1919 -4.7766 -0.0526 C 0 0 0 0 0 0 -5.1393 -4.1812 0.4558 O 0 0 0 0 0 0 -4.2422 -6.0334 -0.4864 O 0 0 0 0 0 0 -5.4559 -6.7645 -0.3769 C 0 0 2 0 0 0 -6.3122 -6.1574 -0.6758 H 0 0 0 0 0 0 -5.6988 -7.3417 1.0174 C 0 0 0 0 0 0 -6.5734 -8.4410 0.7887 O 0 0 0 0 0 0 -6.2628 -9.0259 -0.4714 C 0 0 1 0 0 0 -7.1835 -9.2460 -1.0135 H 0 0 0 0 0 0 -5.4127 -8.0127 -1.2429 C 0 0 2 0 0 0 -5.7832 -7.8383 -2.2539 H 0 0 0 0 0 0 -4.1118 -8.5923 -1.2927 O 0 0 0 0 0 0 -4.2614 -10.0009 -1.3290 C 0 0 0 0 0 0 -5.3719 -10.2541 -0.3057 C 0 0 2 0 0 0 -4.9353 -10.2675 0.6951 H 0 0 0 0 0 0 -6.1123 -11.4897 -0.5447 N 0 0 0 0 0 0 -5.5693 -12.7050 -0.4494 C 0 0 0 0 0 0 -4.3801 -12.8735 -0.2073 O 0 0 0 0 0 0 -6.4680 -13.6774 -0.6623 N 0 0 0 0 0 0 -6.2867 -15.0886 -0.6375 C 0 0 0 0 0 0 -7.3103 -15.8783 -1.2022 C 0 0 0 0 0 0 -7.2180 -17.2836 -1.2053 C 0 0 0 0 0 0 -6.0956 -17.9298 -0.6331 C 0 0 0 0 0 0 -5.0806 -17.1399 -0.0608 C 0 0 0 0 0 0 -5.1699 -15.7351 -0.0565 C 0 0 0 0 0 0 -5.9225 -19.2956 -0.5913 O 0 0 0 0 0 0 -6.9259 -20.1171 -1.1695 C 0 0 0 0 0 0 -3.4900 2.6140 1.4252 H 0 0 0 0 0 0 -2.1461 1.7105 2.1323 H 0 0 0 0 0 0 -2.0938 2.1981 0.4247 H 0 0 0 0 0 0 -0.6390 0.3727 0.8545 H 0 0 0 0 0 0 0.7290 -1.6252 0.4133 H 0 0 0 0 0 0 -0.3373 -3.7920 -0.1040 H 0 0 0 0 0 0 -4.2316 -1.9410 0.2471 H 0 0 0 0 0 0 -2.2838 -5.0056 -0.6451 H 0 0 0 0 0 0 -4.7675 -7.7127 1.4487 H 0 0 0 0 0 0 -6.1306 -6.6161 1.7072 H 0 0 0 0 0 0 -4.5603 -10.3081 -2.3328 H 0 0 0 0 0 0 -3.3283 -10.5060 -1.0770 H 0 0 0 0 0 0 -7.0993 -11.3958 -0.7079 H 0 0 0 0 0 0 -7.3940 -13.3769 -0.9069 H 0 0 0 0 0 0 -8.1785 -15.4146 -1.6461 H 0 0 0 0 0 0 -8.0234 -17.8443 -1.6533 H 0 0 0 0 0 0 -4.2208 -17.6190 0.3837 H 0 0 0 0 0 0 -4.3679 -15.1797 0.4062 H 0 0 0 0 0 0 -6.6402 -21.1633 -1.0612 H 0 0 0 0 0 0 -7.8864 -19.9845 -0.6698 H 0 0 0 0 0 0 -7.0408 -19.9156 -2.2354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 M END > ZINC04222855 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 > -19.8247 > 7.07964e-05 > 1 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 $$$$ ZINC04235822 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.9473 12.1079 -0.9994 C 0 0 0 0 0 0 -1.6368 11.7104 -1.6699 C 0 0 0 0 0 0 -1.0629 12.5355 -2.3786 O 0 0 0 0 0 0 -1.1211 10.3319 -1.4269 C 0 0 0 0 0 0 0.0835 9.9273 -2.0438 C 0 0 0 0 0 0 0.6020 8.6338 -1.8385 C 0 0 0 0 0 0 -0.0814 7.7144 -1.0085 C 0 0 0 0 0 0 -1.2807 8.1182 -0.3865 C 0 0 0 0 0 0 -1.7989 9.4118 -0.5930 C 0 0 0 0 0 0 0.3745 6.3963 -0.7422 N 0 0 0 0 0 0 1.4120 5.6966 -1.3320 C 0 0 0 0 0 0 2.1749 6.0718 -2.2200 O 0 0 0 0 0 0 1.4540 4.4916 -0.7693 O 0 0 0 0 0 0 2.4285 3.5502 -1.1978 C 0 0 2 0 0 0 3.4069 4.0190 -1.3171 H 0 0 0 0 0 0 2.0486 2.8220 -2.4869 C 0 0 0 0 0 0 2.7886 1.6078 -2.4287 O 0 0 0 0 0 0 2.8968 1.1965 -1.0703 C 0 0 1 0 0 0 3.9132 0.8569 -0.8663 H 0 0 0 0 0 0 2.5493 2.4086 -0.2016 C 0 0 2 0 0 0 3.2963 2.5990 0.5700 H 0 0 0 0 0 0 1.2995 2.0800 0.3992 O 0 0 0 0 0 0 1.2562 0.6754 0.5808 C 0 0 0 0 0 0 1.8471 0.1429 -0.7273 C 0 0 2 0 0 0 1.0655 0.1312 -1.4899 H 0 0 0 0 0 0 2.4411 -1.1850 -0.5999 N 0 0 0 0 0 0 1.7367 -2.2831 -0.3208 C 0 0 0 0 0 0 0.5343 -2.2511 -0.0886 O 0 0 0 0 0 0 2.4982 -3.3869 -0.3137 N 0 0 0 0 0 0 2.1124 -4.7350 -0.0697 C 0 0 0 0 0 0 3.1387 -5.6495 0.2530 C 0 0 0 0 0 0 2.8421 -7.0047 0.4940 C 0 0 0 0 0 0 1.5138 -7.4619 0.4065 C 0 0 0 0 0 0 0.4814 -6.5627 0.0726 C 0 0 0 0 0 0 0.7792 -5.2058 -0.1687 C 0 0 0 0 0 0 -0.8898 -7.0357 -0.0276 C 0 0 0 0 0 0 -1.9796 -7.4150 -0.1074 N 0 0 0 0 0 0 -2.8511 12.0523 0.0844 H 0 0 0 0 0 0 -3.2098 13.1306 -1.2690 H 0 0 0 0 0 0 -3.7535 11.4500 -1.3221 H 0 0 0 0 0 0 0.6221 10.6134 -2.6832 H 0 0 0 0 0 0 1.5290 8.3784 -2.3284 H 0 0 0 0 0 0 -1.8184 7.4350 0.2549 H 0 0 0 0 0 0 -2.7214 9.6782 -0.0994 H 0 0 0 0 0 0 -0.1297 5.8604 -0.0541 H 0 0 0 0 0 0 2.2821 3.3972 -3.3832 H 0 0 0 0 0 0 0.9827 2.5881 -2.4978 H 0 0 0 0 0 0 1.8694 0.4018 1.4413 H 0 0 0 0 0 0 0.2374 0.3294 0.7590 H 0 0 0 0 0 0 3.4185 -1.2607 -0.8211 H 0 0 0 0 0 0 3.4824 -3.2469 -0.4563 H 0 0 0 0 0 0 4.1651 -5.3200 0.3265 H 0 0 0 0 0 0 3.6343 -7.6948 0.7465 H 0 0 0 0 0 0 1.2888 -8.5032 0.5920 H 0 0 0 0 0 0 -0.0327 -4.5443 -0.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 55 1 0 0 0 36 37 3 0 0 0 M END > ZINC04235822 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 > -12.4567 > 9.36969e-05 > 1 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 $$$$ ZINC04236637 3D Structure written by MMmdl. 75 78 0 0 1 0 999 V2000 6.4222 2.0815 1.4002 C 0 0 0 0 0 0 6.1799 0.9626 0.3419 C 0 0 1 0 0 0 5.2698 -0.1073 1.0111 C 0 0 0 0 0 0 3.8210 0.3638 1.2369 C 0 0 0 0 0 0 3.1703 0.8695 -0.0625 C 0 0 2 0 0 0 3.1141 0.0167 -0.7390 H 0 0 0 0 0 0 3.9864 1.9768 -0.7995 C 0 0 1 0 0 0 5.4767 1.4597 -0.9865 C 0 0 2 0 0 0 6.0636 2.2989 -1.3626 H 0 0 0 0 0 0 5.5649 0.3651 -2.1040 C 0 0 0 0 0 0 6.9591 -0.2182 -2.3492 C 0 0 0 0 0 0 7.5613 -0.7545 -1.0511 C 0 0 2 0 0 0 6.9612 -1.5931 -0.6990 H 0 0 0 0 0 0 7.6001 0.3593 0.0207 C 0 0 1 0 0 0 7.9157 -0.1408 0.9395 H 0 0 0 0 0 0 8.6952 1.4230 -0.3322 C 0 0 0 0 0 0 9.9278 1.3106 0.5604 C 0 0 0 0 0 0 10.1681 2.1809 1.3929 O 0 0 0 0 0 0 10.6776 0.2194 0.3798 N 0 0 0 0 0 0 12.0006 -0.0639 0.9253 C 0 0 0 0 0 0 13.0045 1.0339 0.7429 C 0 0 0 0 0 0 13.2653 2.2065 1.3971 C 0 0 0 0 0 0 14.3643 2.8100 0.7255 C 0 0 0 0 0 0 14.6943 1.9604 -0.2915 C 0 0 0 0 0 0 13.8748 0.8737 -0.2944 O 0 0 0 0 0 0 8.8543 -1.2781 -1.3010 O 0 0 0 0 0 0 3.3217 2.2173 -2.1862 C 0 0 0 0 0 0 3.9702 3.3451 -0.0352 C 0 0 0 0 0 0 2.8018 4.1298 -0.2180 O 0 0 0 0 0 0 1.8532 1.3241 0.2252 O 0 0 0 0 0 0 0.7851 0.5668 -0.0431 C 0 0 0 0 0 0 0.8319 -0.5949 -0.4447 O 0 0 0 0 0 0 -0.3364 1.3359 0.2083 N 0 0 0 0 0 0 -1.7058 0.9881 0.0644 C 0 0 0 0 0 0 -2.6426 2.0411 0.0839 C 0 0 0 0 0 0 -4.0177 1.7718 -0.0407 C 0 0 0 0 0 0 -4.4708 0.4465 -0.1793 C 0 0 0 0 0 0 -3.5462 -0.6266 -0.1913 C 0 0 0 0 0 0 -2.1703 -0.3433 -0.0668 C 0 0 0 0 0 0 -3.9019 -1.9526 -0.3146 O 0 0 0 0 0 0 -5.2787 -2.2683 -0.4568 C 0 0 0 0 0 0 7.2604 1.8346 2.0539 H 0 0 0 0 0 0 6.6509 3.0460 0.9485 H 0 0 0 0 0 0 5.5972 2.2378 2.0875 H 0 0 0 0 0 0 5.6986 -0.4246 1.9628 H 0 0 0 0 0 0 5.2131 -1.0084 0.4041 H 0 0 0 0 0 0 3.7628 1.1257 2.0115 H 0 0 0 0 0 0 3.2366 -0.4735 1.6204 H 0 0 0 0 0 0 5.2511 0.7724 -3.0639 H 0 0 0 0 0 0 4.8843 -0.4576 -1.8875 H 0 0 0 0 0 0 7.5947 0.5448 -2.7979 H 0 0 0 0 0 0 6.8878 -1.0176 -3.0877 H 0 0 0 0 0 0 9.0426 1.3282 -1.3594 H 0 0 0 0 0 0 8.3309 2.4457 -0.2803 H 0 0 0 0 0 0 10.2985 -0.4441 -0.2918 H 0 0 0 0 0 0 11.8910 -0.2759 1.9893 H 0 0 0 0 0 0 12.3707 -0.9813 0.4673 H 0 0 0 0 0 0 12.7156 2.5842 2.2477 H 0 0 0 0 0 0 14.8466 3.7491 0.9543 H 0 0 0 0 0 0 15.4442 1.9754 -1.0692 H 0 0 0 0 0 0 8.7703 -1.9962 -1.9140 H 0 0 0 0 0 0 2.3199 2.6376 -2.0980 H 0 0 0 0 0 0 3.9072 2.9051 -2.7961 H 0 0 0 0 0 0 3.1747 1.2956 -2.7474 H 0 0 0 0 0 0 4.0577 3.2061 1.0372 H 0 0 0 0 0 0 4.8142 3.9601 -0.3491 H 0 0 0 0 0 0 2.9025 4.9424 0.2551 H 0 0 0 0 0 0 -0.1160 2.2858 0.4625 H 0 0 0 0 0 0 -2.3132 3.0647 0.1889 H 0 0 0 0 0 0 -4.7280 2.5853 -0.0298 H 0 0 0 0 0 0 -5.5329 0.2796 -0.2716 H 0 0 0 0 0 0 -1.4856 -1.1773 -0.0684 H 0 0 0 0 0 0 -5.7012 -1.8141 -1.3540 H 0 0 0 0 0 0 -5.3917 -3.3483 -0.5501 H 0 0 0 0 0 0 -5.8523 -1.9512 0.4151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 8 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 26 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 65 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 71 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 M END > ZINC04236637 > 2_R_14_8_3_1 > 5_R_30_7_4_6 > 7_R_5_28_8_27 > 8_R_7_2_10_9 > 12_R_26_14_11_13 > 14_S_12_2_16_15 > 7.92982 > 9.11525e-05 > 1 > 2_R_14_8_3_1 > 5_R_30_7_4_6 > 7_R_5_28_8_27 > 8_R_7_2_10_9 > 12_R_26_14_11_13 > 14_S_12_2_16_15 $$$$ ZINC04236675 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 4.1631 6.1200 1.6083 C 0 0 0 0 0 0 3.4219 5.8802 2.9574 C 0 0 1 0 0 0 4.4183 6.2655 4.0899 C 0 0 0 0 0 0 4.7024 7.7771 4.1848 C 0 0 0 0 0 0 3.4110 8.6046 4.3178 C 0 0 2 0 0 0 2.9577 8.3340 5.2716 H 0 0 0 0 0 0 2.3471 8.3181 3.2123 C 0 0 1 0 0 0 2.1094 6.7479 3.1376 C 0 0 2 0 0 0 1.4787 6.5568 2.2684 H 0 0 0 0 0 0 1.2798 6.2467 4.3667 C 0 0 0 0 0 0 1.0170 4.7420 4.4183 C 0 0 0 0 0 0 2.3142 3.9466 4.2986 C 0 0 2 0 0 0 2.9325 4.1332 5.1759 H 0 0 0 0 0 0 3.0911 4.3339 3.0095 C 0 0 1 0 0 0 4.0623 3.8411 3.0824 H 0 0 0 0 0 0 2.3860 3.7688 1.7214 C 0 0 0 0 0 0 2.6182 2.2709 1.4398 C 0 0 0 0 0 0 3.4389 1.6592 2.1274 O 0 0 0 0 0 0 1.9177 1.6619 0.4546 N 0 0 0 0 0 0 0.9127 2.2961 -0.4081 C 0 0 0 0 0 0 -0.4535 1.6333 -0.1659 C 0 0 0 0 0 0 -0.3489 0.2363 -0.4132 O 0 0 0 0 0 0 0.5957 -0.4039 0.4382 C 0 0 0 0 0 0 1.9877 0.2137 0.2229 C 0 0 0 0 0 0 1.9802 2.5779 4.3574 O 0 0 0 0 0 0 1.0313 9.0436 3.6208 C 0 0 0 0 0 0 2.7712 8.8823 1.8123 C 0 0 0 0 0 0 2.5173 10.2636 1.6080 O 0 0 0 0 0 0 3.7445 9.9878 4.3396 O 0 0 0 0 0 0 3.8468 10.6574 5.4920 C 0 0 0 0 0 0 3.7799 10.1448 6.6081 O 0 0 0 0 0 0 4.0323 11.9911 5.1763 N 0 0 0 0 0 0 4.1846 13.1023 6.0462 C 0 0 0 0 0 0 4.4415 12.9849 7.4337 C 0 0 0 0 0 0 4.5917 14.1383 8.2282 C 0 0 0 0 0 0 4.4920 15.4165 7.6474 C 0 0 0 0 0 0 4.2440 15.5404 6.2677 C 0 0 0 0 0 0 4.0938 14.3883 5.4718 C 0 0 0 0 0 0 3.4749 6.2984 0.7826 H 0 0 0 0 0 0 4.8688 6.9435 1.6193 H 0 0 0 0 0 0 4.7787 5.2604 1.3388 H 0 0 0 0 0 0 5.3598 5.7289 3.9632 H 0 0 0 0 0 0 4.0420 5.9602 5.0641 H 0 0 0 0 0 0 5.2932 8.1296 3.3420 H 0 0 0 0 0 0 5.3272 7.9593 5.0602 H 0 0 0 0 0 0 0.2941 6.7088 4.3807 H 0 0 0 0 0 0 1.7627 6.5359 5.2993 H 0 0 0 0 0 0 0.3085 4.4631 3.6395 H 0 0 0 0 0 0 0.5247 4.4956 5.3604 H 0 0 0 0 0 0 2.7187 4.2605 0.8133 H 0 0 0 0 0 0 1.3172 3.9578 1.7821 H 0 0 0 0 0 0 1.2072 2.1496 -1.4481 H 0 0 0 0 0 0 0.8272 3.3734 -0.2803 H 0 0 0 0 0 0 -1.2023 2.0546 -0.8372 H 0 0 0 0 0 0 -0.8007 1.8122 0.8533 H 0 0 0 0 0 0 0.2860 -0.3106 1.4807 H 0 0 0 0 0 0 0.6159 -1.4691 0.2066 H 0 0 0 0 0 0 2.7097 -0.2891 0.8683 H 0 0 0 0 0 0 2.3217 0.0329 -0.7993 H 0 0 0 0 0 0 2.6850 2.0775 3.9544 H 0 0 0 0 0 0 0.7197 8.8096 4.6378 H 0 0 0 0 0 0 1.1388 10.1283 3.6213 H 0 0 0 0 0 0 0.2131 8.8003 2.9432 H 0 0 0 0 0 0 3.8352 8.7600 1.6387 H 0 0 0 0 0 0 2.2496 8.3482 1.0177 H 0 0 0 0 0 0 2.7995 10.5045 0.7384 H 0 0 0 0 0 0 3.9886 12.1737 4.1865 H 0 0 0 0 0 0 4.5334 12.0224 7.9131 H 0 0 0 0 0 0 4.7854 14.0385 9.2862 H 0 0 0 0 0 0 4.6071 16.2995 8.2594 H 0 0 0 0 0 0 4.1684 16.5199 5.8185 H 0 0 0 0 0 0 3.9028 14.5018 4.4147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 28 66 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 70 1 0 0 0 37 38 1 0 0 0 37 71 1 0 0 0 38 72 1 0 0 0 M END > ZINC04236675 > 2_R_14_8_3_1 > 5_R_29_7_4_6 > 7_R_5_27_8_26 > 8_R_7_2_10_9 > 12_R_25_14_11_13 > 14_S_12_2_16_15 > 30.978 > 4.97196e-05 > 1 > 2_R_14_8_3_1 > 5_R_29_7_4_6 > 7_R_5_27_8_26 > 8_R_7_2_10_9 > 12_R_25_14_11_13 > 14_S_12_2_16_15 $$$$ ZINC04236709 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -6.7741 8.9625 -2.2077 C 0 0 0 0 0 0 -5.6910 7.9827 -1.8066 C 0 0 0 0 0 0 -5.3427 6.9199 -2.6634 C 0 0 0 0 0 0 -4.3342 6.0113 -2.2891 C 0 0 0 0 0 0 -3.6644 6.1500 -1.0552 C 0 0 0 0 0 0 -4.0111 7.2247 -0.2019 C 0 0 0 0 0 0 -5.0198 8.1331 -0.5770 C 0 0 0 0 0 0 -2.6529 5.2002 -0.7555 N 0 0 0 0 0 0 -2.0100 4.9621 0.4458 C 0 0 0 0 0 0 -2.1779 5.5341 1.5218 O 0 0 0 0 0 0 -1.1428 3.9660 0.2403 O 0 0 0 0 0 0 -0.4138 3.3899 1.3188 C 0 0 2 0 0 0 -0.9181 3.6164 2.2601 H 0 0 0 0 0 0 0.9761 4.0390 1.3856 C 0 0 0 0 0 0 1.7935 3.4809 2.5568 C 0 0 0 0 0 0 1.9689 1.9379 2.5263 C 0 0 2 0 0 0 0.5431 1.2886 2.3535 C 0 0 1 0 0 0 0.0066 1.5948 3.2539 H 0 0 0 0 0 0 -0.3779 1.8363 1.1946 C 0 0 1 0 0 0 -1.8288 1.3357 1.4422 C 0 0 0 0 0 0 0.0913 1.3681 -0.2224 C 0 0 0 0 0 0 -0.9496 1.3123 -1.1861 O 0 0 0 0 0 0 0.6156 -0.2570 2.4578 C 0 0 0 0 0 0 1.1407 -0.6867 3.8309 C 0 0 0 0 0 0 2.5114 -0.0776 4.1453 C 0 0 2 0 0 0 2.7158 -0.2948 5.1950 H 0 0 0 0 0 0 2.5527 1.4634 3.9163 C 0 0 1 0 0 0 1.8690 1.8667 4.6663 H 0 0 0 0 0 0 3.9521 2.0444 4.2739 C 0 0 0 0 0 0 4.3644 1.7923 5.7250 C 0 0 0 0 0 0 3.5829 2.0291 6.6434 O 0 0 0 0 0 0 5.5881 1.3025 5.9341 N 0 0 0 0 0 0 6.1357 1.0020 7.2458 C 0 0 0 0 0 0 7.5108 0.4195 7.1545 C 0 0 0 0 0 0 8.4089 -0.0039 8.0946 C 0 0 0 0 0 0 9.5531 -0.4620 7.3838 C 0 0 0 0 0 0 9.2706 -0.2849 6.0594 C 0 0 0 0 0 0 8.0300 0.2515 5.9014 O 0 0 0 0 0 0 3.5116 -0.7441 3.3981 O 0 0 0 0 0 0 2.9554 1.5837 1.3784 C 0 0 0 0 0 0 -7.5135 8.4848 -2.8510 H 0 0 0 0 0 0 -7.2927 9.3491 -1.3299 H 0 0 0 0 0 0 -6.3388 9.8032 -2.7482 H 0 0 0 0 0 0 -5.8464 6.7957 -3.6109 H 0 0 0 0 0 0 -4.0825 5.2021 -2.9587 H 0 0 0 0 0 0 -3.5151 7.3790 0.7441 H 0 0 0 0 0 0 -5.2720 8.9471 0.0869 H 0 0 0 0 0 0 -2.3861 4.5553 -1.4820 H 0 0 0 0 0 0 0.8609 5.1151 1.5213 H 0 0 0 0 0 0 1.5088 3.9197 0.4439 H 0 0 0 0 0 0 1.3019 3.7785 3.4846 H 0 0 0 0 0 0 2.7604 3.9828 2.5572 H 0 0 0 0 0 0 -1.9433 0.2747 1.2266 H 0 0 0 0 0 0 -2.1531 1.5097 2.4681 H 0 0 0 0 0 0 -2.5451 1.8487 0.7995 H 0 0 0 0 0 0 0.5349 0.3748 -0.1792 H 0 0 0 0 0 0 0.8487 2.0317 -0.6309 H 0 0 0 0 0 0 -0.5919 1.0012 -2.0039 H 0 0 0 0 0 0 -0.3632 -0.7129 2.3284 H 0 0 0 0 0 0 1.2453 -0.6812 1.6775 H 0 0 0 0 0 0 0.4302 -0.3663 4.5946 H 0 0 0 0 0 0 1.1768 -1.7745 3.8985 H 0 0 0 0 0 0 4.7136 1.6329 3.6123 H 0 0 0 0 0 0 3.9763 3.1235 4.1419 H 0 0 0 0 0 0 6.1822 1.0947 5.1450 H 0 0 0 0 0 0 6.1602 1.9150 7.8429 H 0 0 0 0 0 0 5.4745 0.3044 7.7623 H 0 0 0 0 0 0 8.2596 0.0143 9.1646 H 0 0 0 0 0 0 10.4679 -0.8695 7.7896 H 0 0 0 0 0 0 9.8120 -0.4768 5.1438 H 0 0 0 0 0 0 3.4937 -1.6625 3.6215 H 0 0 0 0 0 0 2.6689 1.9933 0.4176 H 0 0 0 0 0 0 3.9485 1.9882 1.5645 H 0 0 0 0 0 0 3.0766 0.5118 1.2393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 39 71 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 40 74 1 0 0 0 M END > ZINC04236709 > 12_R_11_19_14_13 > 16_R_27_17_15_40 > 17_S_19_16_23_18 > 19_R_12_21_17_20 > 25_R_39_27_24_26 > 27_S_25_16_29_28 > -1.43326 > 7.19068e-05 > 1 > 12_R_11_19_14_13 > 16_R_27_17_15_40 > 17_S_19_16_23_18 > 19_R_12_21_17_20 > 25_R_39_27_24_26 > 27_S_25_16_29_28 $$$$ ZINC04236932 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -0.5172 -1.0152 -1.6943 C 0 0 0 0 0 0 -0.6413 -0.5191 -0.2242 C 0 0 1 0 0 0 -1.6501 -1.4429 0.5101 C 0 0 0 0 0 0 -1.1164 -2.8612 0.7548 C 0 0 0 0 0 0 0.1704 -2.8339 1.5911 C 0 0 2 0 0 0 -0.1159 -2.4436 2.5692 H 0 0 0 0 0 0 1.2993 -1.9338 1.0222 C 0 0 2 0 0 0 0.7133 -0.5418 0.5817 C 0 0 1 0 0 0 0.4519 -0.0857 1.5385 H 0 0 0 0 0 0 1.7498 0.4212 -0.0453 C 0 0 0 0 0 0 1.2386 1.8652 -0.0010 C 0 0 0 0 0 0 -0.1338 2.0322 -0.6670 C 0 0 2 0 0 0 -0.4850 3.0290 -0.3953 H 0 0 0 0 0 0 -1.1754 0.9679 -0.1984 C 0 0 1 0 0 0 -1.3457 1.1967 0.8560 H 0 0 0 0 0 0 -2.5535 1.1828 -0.8881 C 0 0 0 0 0 0 -3.1342 2.5733 -0.6387 C 0 0 0 0 0 0 -3.4081 2.9340 0.5030 O 0 0 0 0 0 0 -3.2951 3.3593 -1.7060 N 0 0 0 0 0 0 -3.7702 4.7327 -1.6552 C 0 0 0 0 0 0 -3.3800 5.5191 -2.8960 C 0 0 0 0 0 0 -2.1129 5.3407 -3.4962 C 0 0 0 0 0 0 -1.7615 6.0775 -4.6441 C 0 0 0 0 0 0 -2.6716 6.9993 -5.1958 C 0 0 0 0 0 0 -3.9322 7.1865 -4.5972 C 0 0 0 0 0 0 -4.2845 6.4499 -3.4493 C 0 0 0 0 0 0 0.0138 2.0378 -2.0749 O 0 0 0 0 0 0 2.0374 -2.6982 -0.1012 C 0 0 0 0 0 0 2.4271 -3.9765 0.3814 O 0 0 0 0 0 0 1.3309 -4.7440 0.7683 C 0 0 2 0 0 0 0.6593 -4.9003 -0.0781 H 0 0 0 0 0 0 0.6494 -4.1543 1.8282 O 0 0 0 0 0 0 1.8775 -6.0888 1.2517 C 0 0 0 0 0 0 2.8497 -5.8587 2.3196 N 0 0 2 0 0 0 2.2958 -5.8417 3.9357 S 0 0 0 0 0 0 2.4064 -4.4660 4.4328 O 0 0 0 0 0 0 1.0352 -6.5907 4.0131 O 0 0 0 0 0 0 3.5669 -6.8358 4.7637 C 0 0 0 0 0 0 2.3187 -1.7144 2.1716 C 0 0 0 0 0 0 0.2444 -0.4856 -2.2616 H 0 0 0 0 0 0 -0.2988 -2.0719 -1.7860 H 0 0 0 0 0 0 -1.4508 -0.8897 -2.2385 H 0 0 0 0 0 0 -1.9227 -1.0047 1.4717 H 0 0 0 0 0 0 -2.5783 -1.5291 -0.0536 H 0 0 0 0 0 0 -1.8707 -3.4395 1.2896 H 0 0 0 0 0 0 -0.9696 -3.3789 -0.1896 H 0 0 0 0 0 0 2.6946 0.3940 0.4928 H 0 0 0 0 0 0 1.9885 0.1327 -1.0679 H 0 0 0 0 0 0 1.1554 2.1695 1.0438 H 0 0 0 0 0 0 1.9707 2.5404 -0.4451 H 0 0 0 0 0 0 -2.4786 1.0176 -1.9621 H 0 0 0 0 0 0 -3.2936 0.4774 -0.5168 H 0 0 0 0 0 0 -3.0162 3.0025 -2.6072 H 0 0 0 0 0 0 -4.8546 4.7248 -1.5360 H 0 0 0 0 0 0 -3.3586 5.2444 -0.7828 H 0 0 0 0 0 0 -1.4020 4.6431 -3.0766 H 0 0 0 0 0 0 -0.7923 5.9375 -5.1006 H 0 0 0 0 0 0 -2.4018 7.5652 -6.0758 H 0 0 0 0 0 0 -4.6295 7.8964 -5.0183 H 0 0 0 0 0 0 -5.2539 6.6025 -2.9968 H 0 0 0 0 0 0 0.7083 2.6379 -2.3016 H 0 0 0 0 0 0 1.4393 -2.8389 -0.9938 H 0 0 0 0 0 0 2.9310 -2.1584 -0.4149 H 0 0 0 0 0 0 1.0581 -6.7304 1.5763 H 0 0 0 0 0 0 2.3734 -6.5810 0.4155 H 0 0 0 0 0 0 3.2557 -4.9397 2.1330 H 0 0 0 0 0 0 4.5332 -6.3540 4.6395 H 0 0 0 0 0 0 3.3131 -6.8960 5.8198 H 0 0 0 0 0 0 3.5729 -7.8310 4.3259 H 0 0 0 0 0 0 2.6460 -2.6627 2.5955 H 0 0 0 0 0 0 3.2230 -1.2052 1.8446 H 0 0 0 0 0 0 1.8903 -1.1406 2.9935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 39 72 1 0 0 0 M END > ZINC04236932 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 7_R_5_28_8_39 > 8_S_7_2_10_9 > 12_R_27_14_11_13 > 14_S_12_2_16_15 > 30_R_32_29_33_31 > -76.9275 > 5.93113e-05 > 1 > 2_R_14_8_3_1 > 5_R_32_7_4_6 > 7_R_5_28_8_39 > 8_S_7_2_10_9 > 12_R_27_14_11_13 > 14_S_12_2_16_15 > 30_R_32_29_33_31 > 34_R_35_33_66 $$$$ ZINC04237001 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -1.7463 -1.7087 -2.8524 C 0 0 0 0 0 0 -1.1406 -2.4884 -1.6502 C 0 0 1 0 0 0 0.3929 -2.2487 -1.5995 C 0 0 0 0 0 0 0.7864 -0.8518 -1.1105 C 0 0 0 0 0 0 0.2364 -0.6060 0.2983 C 0 0 2 0 0 0 0.6450 -1.3782 0.9535 H 0 0 0 0 0 0 -1.3216 -0.6746 0.3697 C 0 0 1 0 0 0 -1.7818 -2.0427 -0.2724 C 0 0 1 0 0 0 -1.3903 -2.7854 0.4260 H 0 0 0 0 0 0 -3.3161 -2.2822 -0.2533 C 0 0 0 0 0 0 -3.6433 -3.6506 -0.7311 C 0 0 0 0 0 0 -2.7918 -4.4459 -1.4516 C 0 0 0 0 0 0 -3.3043 -5.7277 -1.6917 N 0 0 0 0 0 0 -4.5315 -5.8775 -1.1899 C 0 0 0 0 0 0 -5.1460 -4.4502 -0.3584 S 0 0 0 0 0 0 -5.1794 -7.1161 -1.3545 N 0 0 0 0 0 0 -6.4530 -7.4477 -0.9381 C 0 0 0 0 0 0 -7.2726 -6.7248 -0.3750 O 0 0 0 0 0 0 -6.6704 -8.7259 -1.2625 O 0 0 0 0 0 0 -7.9137 -9.3182 -0.9298 C 0 0 0 0 0 0 -7.9478 -10.7626 -1.3808 C 0 0 0 0 0 0 -8.0902 -11.8107 -0.5551 C 0 0 0 0 0 0 -1.3939 -4.0364 -1.8628 C 0 0 1 0 0 0 -0.7299 -4.5453 -1.1611 H 0 0 0 0 0 0 -1.0381 -4.5532 -3.2841 C 0 0 0 0 0 0 -0.4453 -5.9614 -3.2709 C 0 0 0 0 0 0 0.7125 -6.1241 -2.8952 O 0 0 0 0 0 0 -1.2405 -6.9598 -3.6748 N 0 0 0 0 0 0 -0.8587 -8.3507 -3.9055 C 0 0 0 0 0 0 0.4084 -8.5565 -4.7254 C 0 0 0 0 0 0 0.5469 -7.9356 -5.9857 C 0 0 0 0 0 0 1.7120 -8.1357 -6.7516 C 0 0 0 0 0 0 2.7437 -8.9593 -6.2617 C 0 0 0 0 0 0 2.6101 -9.5814 -5.0055 C 0 0 0 0 0 0 1.4448 -9.3817 -4.2396 C 0 0 0 0 0 0 -1.7123 -0.6909 1.8737 C 0 0 0 0 0 0 -1.9959 0.5711 -0.2919 C 0 0 0 0 0 0 -1.7742 1.7422 0.4637 O 0 0 0 0 0 0 0.7440 0.6312 0.7702 O 0 0 0 0 0 0 -1.2689 -1.9667 -3.7963 H 0 0 0 0 0 0 -2.8097 -1.9132 -2.9758 H 0 0 0 0 0 0 -1.6336 -0.6350 -2.7745 H 0 0 0 0 0 0 0.8455 -2.4146 -2.5769 H 0 0 0 0 0 0 0.8613 -2.9792 -0.9377 H 0 0 0 0 0 0 0.4444 -0.0872 -1.8075 H 0 0 0 0 0 0 1.8747 -0.7808 -1.1013 H 0 0 0 0 0 0 -3.7189 -2.1599 0.7510 H 0 0 0 0 0 0 -3.8372 -1.5612 -0.8813 H 0 0 0 0 0 0 -4.6659 -7.8564 -1.7997 H 0 0 0 0 0 0 -8.0739 -9.2641 0.1484 H 0 0 0 0 0 0 -8.7276 -8.7745 -1.4118 H 0 0 0 0 0 0 -7.8484 -10.9317 -2.4434 H 0 0 0 0 0 0 -8.1073 -12.8216 -0.9363 H 0 0 0 0 0 0 -8.1910 -11.6765 0.5126 H 0 0 0 0 0 0 -1.8933 -4.4829 -3.9568 H 0 0 0 0 0 0 -0.2550 -3.9467 -3.7336 H 0 0 0 0 0 0 -2.2063 -6.7186 -3.8361 H 0 0 0 0 0 0 -0.7463 -8.8326 -2.9332 H 0 0 0 0 0 0 -1.6804 -8.8596 -4.4094 H 0 0 0 0 0 0 -0.2395 -7.2997 -6.3644 H 0 0 0 0 0 0 1.8159 -7.6544 -7.7130 H 0 0 0 0 0 0 3.6394 -9.1098 -6.8466 H 0 0 0 0 0 0 3.4040 -10.2080 -4.6260 H 0 0 0 0 0 0 1.3558 -9.8563 -3.2733 H 0 0 0 0 0 0 -1.2563 0.1341 2.4218 H 0 0 0 0 0 0 -2.7876 -0.5898 2.0167 H 0 0 0 0 0 0 -1.3931 -1.6059 2.3725 H 0 0 0 0 0 0 -1.5979 0.7788 -1.2792 H 0 0 0 0 0 0 -3.0732 0.4529 -0.3939 H 0 0 0 0 0 0 -0.8522 1.7031 0.7172 H 0 0 0 0 0 0 1.6827 0.5550 0.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 70 1 0 0 0 39 71 1 0 0 0 M END > ZINC04237001 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -14.61 > 6.9276e-05 > 1 > 2_R_23_8_3_1 > 5_R_39_7_4_6 > 7_R_5_37_8_36 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC04237007 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -1.5447 3.6105 -5.8612 C 0 0 0 0 0 0 -0.9008 2.1943 -5.8589 C 0 0 1 0 0 0 -1.9938 1.1317 -5.5627 C 0 0 0 0 0 0 -2.9498 0.8828 -6.7330 C 0 0 0 0 0 0 -2.1716 0.4092 -7.9650 C 0 0 2 0 0 0 -1.6427 -0.5063 -7.6919 H 0 0 0 0 0 0 -1.1232 1.4513 -8.4670 C 0 0 1 0 0 0 -0.2099 1.8562 -7.2433 C 0 0 1 0 0 0 0.3291 0.9323 -7.0233 H 0 0 0 0 0 0 0.9130 2.8736 -7.5832 C 0 0 0 0 0 0 1.8161 3.0697 -6.4199 C 0 0 0 0 0 0 1.5015 2.7377 -5.1285 C 0 0 0 0 0 0 2.5644 2.9267 -4.2360 N 0 0 0 0 0 0 3.6433 3.4262 -4.8412 C 0 0 0 0 0 0 3.4408 3.6807 -6.5733 S 0 0 0 0 0 0 4.7932 3.6747 -4.0687 N 0 0 0 0 0 0 5.9859 4.2142 -4.5063 C 0 0 0 0 0 0 6.2648 4.6044 -5.6383 O 0 0 0 0 0 0 6.8231 4.2568 -3.4653 O 0 0 0 0 0 0 8.1320 4.7645 -3.6554 C 0 0 0 0 0 0 8.9096 4.7185 -2.3577 C 0 0 0 0 0 0 10.0326 4.0078 -2.1724 C 0 0 0 0 0 0 0.1830 2.1260 -4.7066 C 0 0 1 0 0 0 0.3953 1.0652 -4.5597 H 0 0 0 0 0 0 -0.3011 2.6885 -3.3414 C 0 0 0 0 0 0 0.2810 1.9341 -2.1466 C 0 0 0 0 0 0 -0.1002 0.7904 -1.9091 O 0 0 0 0 0 0 1.1957 2.5734 -1.4085 N 0 0 0 0 0 0 1.7404 2.1378 -0.1272 C 0 0 0 0 0 0 0.7060 1.9003 0.9299 C 0 0 0 0 0 0 -0.1419 0.8667 1.2186 C 0 0 0 0 0 0 -0.8879 1.2624 2.3632 C 0 0 0 0 0 0 -0.4414 2.5114 2.6884 C 0 0 0 0 0 0 0.5290 2.9148 1.8233 O 0 0 0 0 0 0 -0.2317 0.7353 -9.5195 C 0 0 0 0 0 0 -1.7994 2.6786 -9.1604 C 0 0 0 0 0 0 -2.3856 2.3192 -10.3927 O 0 0 0 0 0 0 -3.1012 0.0504 -8.9741 O 0 0 0 0 0 0 -0.7987 4.3961 -5.9808 H 0 0 0 0 0 0 -2.2843 3.7502 -6.6390 H 0 0 0 0 0 0 -2.0763 3.8250 -4.9354 H 0 0 0 0 0 0 -1.5261 0.1802 -5.3044 H 0 0 0 0 0 0 -2.5808 1.4108 -4.6880 H 0 0 0 0 0 0 -3.6723 0.1218 -6.4357 H 0 0 0 0 0 0 -3.5328 1.7767 -6.9531 H 0 0 0 0 0 0 0.4993 3.8394 -7.8692 H 0 0 0 0 0 0 1.5071 2.5330 -8.4299 H 0 0 0 0 0 0 4.7669 3.4176 -3.0974 H 0 0 0 0 0 0 8.6500 4.1795 -4.4173 H 0 0 0 0 0 0 8.0851 5.7963 -4.0069 H 0 0 0 0 0 0 8.5111 5.3061 -1.5432 H 0 0 0 0 0 0 10.5450 4.0141 -1.2211 H 0 0 0 0 0 0 10.4570 3.4089 -2.9657 H 0 0 0 0 0 0 -1.3757 2.5626 -3.2292 H 0 0 0 0 0 0 -0.1154 3.7605 -3.2687 H 0 0 0 0 0 0 1.5010 3.4716 -1.7486 H 0 0 0 0 0 0 2.3075 1.2200 -0.2886 H 0 0 0 0 0 0 2.4566 2.8836 0.2174 H 0 0 0 0 0 0 -0.2178 -0.0557 0.6600 H 0 0 0 0 0 0 -1.6569 0.7056 2.8786 H 0 0 0 0 0 0 -0.6942 3.2211 3.4631 H 0 0 0 0 0 0 0.3808 -0.0492 -9.0755 H 0 0 0 0 0 0 -0.8259 0.2582 -10.2995 H 0 0 0 0 0 0 0.4338 1.4302 -10.0305 H 0 0 0 0 0 0 -2.6029 3.0972 -8.5640 H 0 0 0 0 0 0 -1.0921 3.4811 -9.3620 H 0 0 0 0 0 0 -2.8290 1.4881 -10.2235 H 0 0 0 0 0 0 -3.5937 -0.7028 -8.6787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC04237007 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 > -22.6949 > 7.13402e-05 > 1 > 2_R_23_8_3_1 > 5_R_38_7_4_6 > 7_R_5_36_8_35 > 8_S_7_2_10_9 > 23_S_12_2_25_24 $$$$ ZINC04260539 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -3.7967 3.1763 -1.1924 C 0 0 0 0 0 0 -3.5664 1.9110 -0.3178 C 0 0 1 0 0 0 -3.4457 2.3326 1.1716 C 0 0 0 0 0 0 -4.7744 2.7610 1.8029 C 0 0 0 0 0 0 -5.7932 1.6179 1.7354 C 0 0 2 0 0 0 -5.3740 0.7656 2.2742 H 0 0 0 0 0 0 -6.1166 1.1675 0.2760 C 0 0 1 0 0 0 -4.7521 0.8704 -0.4633 C 0 0 1 0 0 0 -4.3718 -0.0041 0.0688 H 0 0 0 0 0 0 -4.9059 0.3824 -1.9296 C 0 0 0 0 0 0 -3.5937 -0.0518 -2.4731 C 0 0 0 0 0 0 -2.3845 0.3173 -1.9523 C 0 0 0 0 0 0 -1.3102 -0.3245 -2.5750 N 0 0 0 0 0 0 -1.6824 -1.1282 -3.5759 C 0 0 0 0 0 0 -3.4315 -1.1742 -3.7973 S 0 0 0 0 0 0 -0.7596 -1.8984 -4.4057 C 0 0 0 0 0 0 -1.1665 -2.5369 -5.5951 C 0 0 0 0 0 0 -0.2092 -3.2435 -6.3463 C 0 0 0 0 0 0 1.1179 -3.2863 -5.8859 C 0 0 0 0 0 0 1.5225 -2.6789 -4.7518 N 0 0 0 0 0 0 0.5928 -2.0186 -4.0325 C 0 0 0 0 0 0 -2.2038 1.2288 -0.7551 C 0 0 1 0 0 0 -1.9181 0.5691 0.0664 H 0 0 0 0 0 0 -1.0294 2.2315 -0.9567 C 0 0 0 0 0 0 0.3484 1.6004 -0.7483 C 0 0 0 0 0 0 0.7240 1.2693 0.3741 O 0 0 0 0 0 0 1.1184 1.4186 -1.8291 N 0 0 0 0 0 0 2.3361 0.6189 -1.8196 C 0 0 0 0 0 0 3.4937 1.3179 -1.0726 C 0 0 0 0 0 0 5.9376 1.2796 -0.7674 C 0 0 0 0 0 0 4.5939 -0.6233 0.0031 C 0 0 0 0 0 0 -6.9121 -0.1645 0.3739 C 0 0 0 0 0 0 -7.0070 2.2111 -0.4749 C 0 0 0 0 0 0 -8.3237 2.2313 0.0306 O 0 0 0 0 0 0 -6.9568 2.0095 2.4434 O 0 0 0 0 0 0 -3.7882 2.9414 -2.2568 H 0 0 0 0 0 0 -4.7308 3.6828 -0.9868 H 0 0 0 0 0 0 -3.0325 3.9352 -1.0305 H 0 0 0 0 0 0 -3.0489 1.5051 1.7617 H 0 0 0 0 0 0 -2.7281 3.1444 1.2887 H 0 0 0 0 0 0 -5.1595 3.6604 1.3230 H 0 0 0 0 0 0 -4.5949 3.0342 2.8435 H 0 0 0 0 0 0 -5.6026 -0.4519 -1.9948 H 0 0 0 0 0 0 -5.3085 1.1666 -2.5692 H 0 0 0 0 0 0 -2.1885 -2.4881 -5.9409 H 0 0 0 0 0 0 -0.4863 -3.7447 -7.2628 H 0 0 0 0 0 0 1.8749 -3.8177 -6.4438 H 0 0 0 0 0 0 0.9583 -1.5591 -3.1272 H 0 0 0 0 0 0 -1.0826 3.0314 -0.2205 H 0 0 0 0 0 0 -1.0950 2.7103 -1.9341 H 0 0 0 0 0 0 0.6961 1.6409 -2.7212 H 0 0 0 0 0 0 2.0933 -0.3441 -1.3675 H 0 0 0 0 0 0 2.6154 0.4134 -2.8539 H 0 0 0 0 0 0 3.7222 2.2437 -1.6039 H 0 0 0 0 0 0 3.2020 1.6165 -0.0641 H 0 0 0 0 0 0 5.8942 1.8049 0.1887 H 0 0 0 0 0 0 6.8285 0.6492 -0.7649 H 0 0 0 0 0 0 6.0704 2.0234 -1.5551 H 0 0 0 0 0 0 3.7642 -1.2930 -0.2244 H 0 0 0 0 0 0 5.4979 -1.2343 0.0216 H 0 0 0 0 0 0 4.4371 -0.2289 1.0090 H 0 0 0 0 0 0 -6.3032 -0.9830 0.7573 H 0 0 0 0 0 0 -7.7681 -0.0787 1.0441 H 0 0 0 0 0 0 -7.3161 -0.4708 -0.5904 H 0 0 0 0 0 0 -6.6369 3.2247 -0.3627 H 0 0 0 0 0 0 -7.0772 2.0056 -1.5414 H 0 0 0 0 0 0 -8.2294 2.2269 0.9824 H 0 0 0 0 0 0 -6.7483 2.0859 3.3643 H 0 0 0 0 0 0 4.7139 0.4724 -0.9931 N 0 3 0 0 0 0 4.8260 0.0364 -1.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 69 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 69 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 69 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC04260539 > 2_R_22_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 22_S_12_2_24_23 > 9.76344 > 8.27718e-05 > 1 > 2_R_22_8_3_1 > 5_R_35_7_4_6 > 7_R_5_33_8_32 > 8_S_7_2_10_9 > 22_S_12_2_24_23 $$$$ ZINC04260555 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -5.3922 6.3563 -2.5438 C 0 0 0 0 0 0 -5.0546 6.9032 -1.1274 C 0 0 1 0 0 0 -5.0510 8.4558 -1.1612 C 0 0 0 0 0 0 -6.4476 9.0774 -1.2540 C 0 0 0 0 0 0 -7.3041 8.6455 -0.0592 C 0 0 2 0 0 0 -6.7937 8.9708 0.8498 H 0 0 0 0 0 0 -7.5131 7.1003 0.0202 C 0 0 1 0 0 0 -6.0936 6.4099 -0.0381 C 0 0 1 0 0 0 -5.6279 6.7268 0.8975 H 0 0 0 0 0 0 -6.1240 4.8599 0.0654 C 0 0 0 0 0 0 -4.7468 4.3086 0.1530 C 0 0 0 0 0 0 -3.6162 4.9933 -0.1972 C 0 0 0 0 0 0 -2.4430 4.2808 0.0697 N 0 0 0 0 0 0 -2.6695 3.0667 0.5811 C 0 0 0 0 0 0 -4.3892 2.7291 0.7937 S 0 0 0 0 0 0 -1.6331 2.1030 0.9460 C 0 0 0 0 0 0 -1.9397 0.7696 1.2885 C 0 0 0 0 0 0 -0.8933 -0.1080 1.6254 C 0 0 0 0 0 0 0.4246 0.3779 1.6079 C 0 0 0 0 0 0 0.7332 1.6470 1.2830 N 0 0 0 0 0 0 -0.2757 2.4847 0.9657 C 0 0 0 0 0 0 -3.6059 6.4125 -0.7210 C 0 0 1 0 0 0 -3.3101 7.0294 0.1300 H 0 0 0 0 0 0 -2.5274 6.6107 -1.8224 C 0 0 0 0 0 0 -1.1536 6.9603 -1.2500 C 0 0 0 0 0 0 -0.9500 8.0954 -0.8279 O 0 0 0 0 0 0 -0.2355 5.9850 -1.2353 N 0 0 0 0 0 0 1.1768 6.0902 -0.8748 C 0 0 0 0 0 0 1.9059 7.3150 -1.4102 C 0 0 0 0 0 0 2.5906 8.1841 -0.5201 C 0 0 0 0 0 0 3.2759 9.3219 -1.0048 C 0 0 0 0 0 0 3.2558 9.5583 -2.3881 C 0 0 0 0 0 0 2.5933 8.7162 -3.2568 C 0 0 0 0 0 0 1.9064 7.5801 -2.8018 C 0 0 0 0 0 0 2.7320 9.1721 -4.5275 O 0 0 0 0 0 0 3.5004 10.3441 -4.4316 C 0 0 0 0 0 0 3.8314 10.5702 -3.0856 O 0 0 0 0 0 0 -8.1436 6.7928 1.4070 C 0 0 0 0 0 0 -8.4925 6.5828 -1.0830 C 0 0 0 0 0 0 -9.8158 7.0096 -0.8423 O 0 0 0 0 0 0 -8.5321 9.3531 -0.1062 O 0 0 0 0 0 0 -5.3316 5.2689 -2.5853 H 0 0 0 0 0 0 -6.3775 6.6363 -2.8940 H 0 0 0 0 0 0 -4.7122 6.7346 -3.3055 H 0 0 0 0 0 0 -4.5700 8.8456 -0.2626 H 0 0 0 0 0 0 -4.4506 8.8255 -1.9922 H 0 0 0 0 0 0 -6.3445 10.1631 -1.2630 H 0 0 0 0 0 0 -6.9252 8.8165 -2.1980 H 0 0 0 0 0 0 -6.6839 4.5371 0.9417 H 0 0 0 0 0 0 -6.6206 4.4162 -0.7961 H 0 0 0 0 0 0 -2.9570 0.4081 1.2930 H 0 0 0 0 0 0 -1.0941 -1.1352 1.8915 H 0 0 0 0 0 0 1.2518 -0.2693 1.8598 H 0 0 0 0 0 0 0.0221 3.4926 0.7158 H 0 0 0 0 0 0 -2.4766 5.7475 -2.4866 H 0 0 0 0 0 0 -2.7714 7.4606 -2.4561 H 0 0 0 0 0 0 -0.5677 5.0672 -1.4899 H 0 0 0 0 0 0 1.2456 6.0705 0.2138 H 0 0 0 0 0 0 1.6940 5.1987 -1.2303 H 0 0 0 0 0 0 2.5832 7.9866 0.5418 H 0 0 0 0 0 0 3.7942 9.9922 -0.3358 H 0 0 0 0 0 0 1.3897 6.9354 -3.4961 H 0 0 0 0 0 0 2.9255 11.1891 -4.8122 H 0 0 0 0 0 0 4.4124 10.2332 -5.0191 H 0 0 0 0 0 0 -9.0335 7.3952 1.5922 H 0 0 0 0 0 0 -8.4607 5.7538 1.4892 H 0 0 0 0 0 0 -7.4560 6.9991 2.2270 H 0 0 0 0 0 0 -8.2370 6.9572 -2.0685 H 0 0 0 0 0 0 -8.5112 5.4962 -1.1432 H 0 0 0 0 0 0 -9.7376 7.9289 -0.5878 H 0 0 0 0 0 0 -8.3554 10.2750 0.0204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 8 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 41 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 M END > ZINC04260555 > 2_R_22_8_3_1 > 5_R_41_7_4_6 > 7_R_5_39_8_38 > 8_S_7_2_10_9 > 22_S_12_2_24_23 > -1.23793 > 6.59657e-05 > 1 > 2_R_22_8_3_1 > 5_R_41_7_4_6 > 7_R_5_39_8_38 > 8_S_7_2_10_9 > 22_S_12_2_24_23 $$$$ ZINC04354140 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.8103 12.6337 -3.2082 C 0 0 0 0 0 0 2.9540 12.0270 -2.4715 C 0 0 0 0 0 0 3.9561 12.5359 -1.6936 C 0 0 0 0 0 0 4.7364 11.4219 -1.2747 C 0 0 0 0 0 0 4.1580 10.3111 -1.8251 C 0 0 0 0 0 0 3.0671 10.6734 -2.5615 O 0 0 0 0 0 0 4.4914 8.8911 -1.7571 C 0 0 0 0 0 0 5.5603 8.4410 -1.0437 N 0 0 0 0 0 0 5.5507 7.1552 -1.2009 N 0 0 0 0 0 0 4.4682 6.8755 -1.9682 N 0 0 1 0 0 0 3.7868 7.9647 -2.3813 N 0 0 0 0 0 0 4.1519 5.5196 -2.3887 C 0 0 0 0 0 0 2.6815 5.1228 -2.1599 C 0 0 0 0 0 0 2.0481 4.7249 -3.1421 O 0 0 0 0 0 0 2.1522 5.1435 -0.9066 N 0 0 0 0 0 0 2.9958 5.2591 0.2407 C 0 0 0 0 0 0 3.0590 6.4645 0.9753 C 0 0 0 0 0 0 3.9105 6.5692 2.0912 C 0 0 0 0 0 0 4.7013 5.4728 2.4841 C 0 0 0 0 0 0 4.6385 4.2668 1.7595 C 0 0 0 0 0 0 3.7883 4.1597 0.6437 C 0 0 0 0 0 0 5.3995 3.1977 2.1273 O 0 0 0 0 0 0 0.7156 4.8296 -0.6994 C 0 0 1 0 0 0 0.2202 4.7346 -1.6661 H 0 0 0 0 0 0 0.4954 3.5010 -0.0045 C 0 0 0 0 0 0 0.1828 2.3130 -0.6173 C 0 0 0 0 0 0 0.0466 1.2240 0.2920 C 0 0 0 0 0 0 0.2633 1.5893 1.5937 C 0 0 0 0 0 0 0.6480 3.2804 1.7298 S 0 0 0 0 0 0 -0.0834 6.0098 -0.1088 C 0 0 0 0 0 0 0.2396 7.1661 -0.3759 O 0 0 0 0 0 0 -1.1570 5.7114 0.6436 N 0 0 0 0 0 0 -2.0867 6.6087 1.3321 C 0 0 0 0 0 0 -2.8389 7.4945 0.3193 C 0 0 0 0 0 0 -3.1017 5.7206 2.0717 C 0 0 0 0 0 0 -1.3375 7.4764 2.3634 C 0 0 0 0 0 0 0.8665 12.1993 -2.8783 H 0 0 0 0 0 0 1.7644 13.7100 -3.0428 H 0 0 0 0 0 0 1.9061 12.4583 -4.2798 H 0 0 0 0 0 0 4.1082 13.5784 -1.4542 H 0 0 0 0 0 0 5.6148 11.4189 -0.6464 H 0 0 0 0 0 0 4.8088 4.8180 -1.8751 H 0 0 0 0 0 0 4.3835 5.4403 -3.4507 H 0 0 0 0 0 0 2.4778 7.3257 0.6769 H 0 0 0 0 0 0 3.9637 7.4985 2.6393 H 0 0 0 0 0 0 5.3531 5.5720 3.3393 H 0 0 0 0 0 0 3.7405 3.2251 0.1026 H 0 0 0 0 0 0 5.9573 3.3700 2.8700 H 0 0 0 0 0 0 0.0516 2.1885 -1.6835 H 0 0 0 0 0 0 -0.1961 0.2239 -0.0389 H 0 0 0 0 0 0 0.2360 0.9697 2.4793 H 0 0 0 0 0 0 -1.3009 4.7207 0.7809 H 0 0 0 0 0 0 -3.3485 6.8956 -0.4361 H 0 0 0 0 0 0 -3.5914 8.1092 0.8140 H 0 0 0 0 0 0 -2.1659 8.1756 -0.2030 H 0 0 0 0 0 0 -2.6116 5.0710 2.7984 H 0 0 0 0 0 0 -3.8314 6.3222 2.6153 H 0 0 0 0 0 0 -3.6570 5.0845 1.3810 H 0 0 0 0 0 0 -0.6353 8.1603 1.8853 H 0 0 0 0 0 0 -2.0296 8.0868 2.9442 H 0 0 0 0 0 0 -0.7704 6.8638 3.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC04354140 > 23_R_15_25_30_24 > 15.7833 > 0.000171408 > 1 > 10_R_9_11_12 > 23_R_15_25_30_24 $$$$ ZINC04354189 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5630 5.2135 5.0080 C 0 0 0 0 0 0 0.0957 5.2536 3.5446 C 0 0 0 0 0 0 1.1051 5.9378 2.5819 C 0 0 1 0 0 0 2.0508 5.4120 2.7236 H 0 0 0 0 0 0 0.8145 5.6670 1.0936 C 0 0 0 0 0 0 0.5401 6.5784 0.3155 O 0 0 0 0 0 0 0.8889 4.3944 0.6914 N 0 0 0 0 0 0 0.6499 3.9539 -0.6735 C 0 0 0 0 0 0 0.4912 2.4459 -0.7515 C 0 0 0 0 0 0 -0.4181 1.7809 0.1006 C 0 0 0 0 0 0 -0.5630 0.3812 0.0279 C 0 0 0 0 0 0 0.1974 -0.3594 -0.8963 C 0 0 0 0 0 0 1.1018 0.2996 -1.7498 C 0 0 0 0 0 0 1.2483 1.6994 -1.6795 C 0 0 0 0 0 0 0.0579 -1.7036 -0.9648 F 0 0 0 0 0 0 1.2777 7.3819 2.8936 N 0 0 0 0 0 0 0.0949 8.2508 2.6605 C 0 0 0 0 0 0 -0.2544 9.2040 3.7630 C 0 0 0 0 0 0 -0.5974 10.5274 3.7873 C 0 0 0 0 0 0 -0.7860 10.8664 5.1556 C 0 0 0 0 0 0 -0.5570 9.7206 5.8627 C 0 0 0 0 0 0 -0.2464 8.6943 5.0259 O 0 0 0 0 0 0 2.4198 7.7965 3.5118 C 0 0 0 0 0 0 3.2431 7.0070 3.9829 O 0 0 0 0 0 0 2.7332 9.2458 3.5859 C 0 0 0 0 0 0 3.0620 10.1085 4.6038 C 0 0 0 0 0 0 3.3022 11.4534 4.1110 C 0 0 0 0 0 0 3.1962 11.5876 2.7973 N 0 0 0 0 0 0 2.8301 10.1125 2.0906 S 0 0 0 0 0 0 3.6602 12.6534 4.9527 C 0 0 0 0 0 0 3.8805 12.6272 6.1614 O 0 0 0 0 0 0 3.7262 13.7972 4.2766 N 0 0 0 0 0 0 3.1468 9.7573 5.9686 N 0 0 0 0 0 0 -0.1483 4.6693 5.6297 H 0 0 0 0 0 0 1.5319 4.7219 5.1028 H 0 0 0 0 0 0 0.6593 6.2155 5.4266 H 0 0 0 0 0 0 -0.8824 5.7311 3.4942 H 0 0 0 0 0 0 -0.0733 4.2245 3.2261 H 0 0 0 0 0 0 1.1412 3.6877 1.3649 H 0 0 0 0 0 0 1.4747 4.2871 -1.3058 H 0 0 0 0 0 0 -0.2569 4.4193 -1.0653 H 0 0 0 0 0 0 -1.0133 2.3416 0.8071 H 0 0 0 0 0 0 -1.2588 -0.1297 0.6769 H 0 0 0 0 0 0 1.6813 -0.2741 -2.4581 H 0 0 0 0 0 0 1.9459 2.1935 -2.3406 H 0 0 0 0 0 0 0.2732 8.8192 1.7477 H 0 0 0 0 0 0 -0.7904 7.6578 2.4381 H 0 0 0 0 0 0 -0.6830 11.1762 2.9278 H 0 0 0 0 0 0 -1.0483 11.8276 5.5731 H 0 0 0 0 0 0 -0.5652 9.4719 6.9141 H 0 0 0 0 0 0 3.5466 13.7357 3.2844 H 0 0 0 0 0 0 3.9613 14.6505 4.7513 H 0 0 0 0 0 0 3.2970 8.7904 6.2243 H 0 0 0 0 0 0 3.5315 10.4439 6.6112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC04354189 > 3_S_16_5_2_4 > 23.0476 > 0.000128062 > 1 > 3_S_16_5_2_4 $$$$ ZINC04354832 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.8281 -1.2562 0.6096 C 0 0 0 0 0 0 0.2934 -1.1509 0.7575 C 0 0 1 0 0 0 -0.1075 -2.0884 0.3678 H 0 0 0 0 0 0 -0.2061 -1.1789 2.2124 C 0 0 0 0 0 0 -0.9785 -0.3218 2.6367 O 0 0 0 0 0 0 0.2311 -2.1890 2.9746 N 0 0 0 0 0 0 -0.1200 -2.3939 4.3754 C 0 0 0 0 0 0 0.8435 -1.6286 5.3068 C 0 0 0 0 0 0 1.5657 -2.6825 6.1549 C 0 0 0 0 0 0 1.4136 -3.9908 5.3829 C 0 0 0 0 0 0 0.0316 -3.8775 4.7427 C 0 0 0 0 0 0 -0.2365 -0.0163 -0.0404 N 0 0 0 0 0 0 0.0821 1.3432 0.4690 C 0 0 0 0 0 0 0.5771 2.3701 -0.5441 C 0 0 0 0 0 0 -0.0382 3.6487 -0.6121 C 0 0 0 0 0 0 0.3762 4.6010 -1.5704 C 0 0 0 0 0 0 1.4169 4.2430 -2.4405 C 0 0 0 0 0 0 2.0316 3.0107 -2.3658 C 0 0 0 0 0 0 1.6419 2.0481 -1.4220 C 0 0 0 0 0 0 2.9987 2.9263 -3.3136 O 0 0 0 0 0 0 2.9463 4.1383 -4.0213 C 0 0 0 0 0 0 1.9764 4.9712 -3.4392 O 0 0 0 0 0 0 -0.8092 -0.2676 -1.2506 C 0 0 0 0 0 0 -0.7324 -1.3685 -1.8026 O 0 0 0 0 0 0 -1.5854 0.8008 -1.9265 C 0 0 0 0 0 0 -1.5423 1.3818 -3.1708 C 0 0 0 0 0 0 -2.5575 2.4096 -3.3181 C 0 0 0 0 0 0 -3.3469 2.5613 -2.2649 N 0 0 0 0 0 0 -2.9243 1.4740 -1.0606 S 0 0 0 0 0 0 -2.7713 3.2721 -4.5373 C 0 0 0 0 0 0 -2.1854 3.1368 -5.6093 O 0 0 0 0 0 0 -3.6734 4.2361 -4.3747 N 0 0 0 0 0 0 -0.6191 1.0546 -4.1871 N 0 0 0 0 0 0 2.1121 -1.3147 -0.4417 H 0 0 0 0 0 0 2.3429 -0.3998 1.0451 H 0 0 0 0 0 0 2.2199 -2.1508 1.0935 H 0 0 0 0 0 0 0.8589 -2.8557 2.5542 H 0 0 0 0 0 0 -1.1530 -2.0799 4.5441 H 0 0 0 0 0 0 1.5684 -1.0456 4.7365 H 0 0 0 0 0 0 0.3042 -0.9218 5.9390 H 0 0 0 0 0 0 1.0710 -2.7720 7.1233 H 0 0 0 0 0 0 2.6089 -2.4255 6.3426 H 0 0 0 0 0 0 1.5109 -4.8695 6.0217 H 0 0 0 0 0 0 2.1787 -4.0551 4.6079 H 0 0 0 0 0 0 -0.7256 -4.1411 5.4831 H 0 0 0 0 0 0 -0.1016 -4.5552 3.8981 H 0 0 0 0 0 0 -0.8111 1.7304 0.9604 H 0 0 0 0 0 0 0.8342 1.2974 1.2560 H 0 0 0 0 0 0 -0.8480 3.8987 0.0581 H 0 0 0 0 0 0 -0.0944 5.5701 -1.6401 H 0 0 0 0 0 0 2.1310 1.0863 -1.3926 H 0 0 0 0 0 0 2.6764 3.9394 -5.0593 H 0 0 0 0 0 0 3.9202 4.6272 -3.9871 H 0 0 0 0 0 0 -4.1225 4.2739 -3.4708 H 0 0 0 0 0 0 -3.8824 4.8629 -5.1310 H 0 0 0 0 0 0 -0.1522 0.1578 -4.1772 H 0 0 0 0 0 0 -0.7532 1.4697 -5.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04354832 > 2_S_12_4_1_3 > 55.7316 > 8.66745e-05 > 1 > 2_S_12_4_1_3 $$$$ ZINC04355175 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.3503 2.5960 -4.4393 C 0 0 0 0 0 0 7.0524 1.3661 -3.6544 C 0 0 0 0 0 0 7.0096 0.0347 -3.9571 C 0 0 0 0 0 0 6.6717 -0.6379 -2.7504 C 0 0 0 0 0 0 6.5366 0.3283 -1.7924 C 0 0 0 0 0 0 6.7544 1.5580 -2.3422 O 0 0 0 0 0 0 6.2024 0.2781 -0.3236 C 0 0 1 0 0 0 6.3134 -0.7692 -0.0417 H 0 0 0 0 0 0 7.2394 0.9556 0.5985 C 0 0 0 0 0 0 6.9970 1.1012 1.7956 O 0 0 0 0 0 0 8.3954 1.3585 0.0609 N 0 0 0 0 0 0 9.4630 2.0421 0.7698 C 0 0 0 0 0 0 10.7396 1.9856 -0.0739 C 0 0 0 0 0 0 10.4323 2.4434 -1.3836 O 0 0 0 0 0 0 11.5526 2.4109 -2.2507 C 0 0 0 0 0 0 4.8269 0.7590 -0.0634 N 0 0 0 0 0 0 4.5973 2.2115 -0.2760 C 0 0 0 0 0 0 3.8073 2.9239 0.7821 C 0 0 0 0 0 0 3.9578 2.8409 2.1437 C 0 0 0 0 0 0 3.0169 3.6355 2.8602 C 0 0 0 0 0 0 2.1708 4.3286 2.0353 C 0 0 0 0 0 0 2.5144 4.0175 0.3573 S 0 0 0 0 0 0 3.8863 -0.1275 0.3649 C 0 0 0 0 0 0 4.1617 -1.2778 0.7154 O 0 0 0 0 0 0 2.4562 0.2647 0.3653 C 0 0 0 0 0 0 1.4763 0.3379 1.3256 C 0 0 0 0 0 0 0.2113 0.7801 0.7661 C 0 0 0 0 0 0 0.2245 0.9769 -0.5442 N 0 0 0 0 0 0 1.7429 0.6362 -1.1667 S 0 0 0 0 0 0 -1.0653 1.0090 1.5366 C 0 0 0 0 0 0 -1.2297 0.7476 2.7262 O 0 0 0 0 0 0 -2.0506 1.5398 0.8175 N 0 0 0 0 0 0 1.6578 0.0431 2.6945 N 0 0 0 0 0 0 8.2105 3.1194 -4.0209 H 0 0 0 0 0 0 7.5738 2.3530 -5.4780 H 0 0 0 0 0 0 6.5000 3.2779 -4.4257 H 0 0 0 0 0 0 7.1999 -0.4026 -4.9268 H 0 0 0 0 0 0 6.5465 -1.7009 -2.5989 H 0 0 0 0 0 0 8.5098 1.2748 -0.9420 H 0 0 0 0 0 0 9.1656 3.0778 0.9396 H 0 0 0 0 0 0 9.6324 1.5888 1.7483 H 0 0 0 0 0 0 11.5168 2.6040 0.3779 H 0 0 0 0 0 0 11.1150 0.9615 -0.1143 H 0 0 0 0 0 0 11.2619 2.7716 -3.2375 H 0 0 0 0 0 0 12.3563 3.0500 -1.8824 H 0 0 0 0 0 0 11.9357 1.3958 -2.3639 H 0 0 0 0 0 0 5.5369 2.7494 -0.3970 H 0 0 0 0 0 0 4.1006 2.3275 -1.2393 H 0 0 0 0 0 0 4.6948 2.2298 2.6469 H 0 0 0 0 0 0 2.9941 3.6635 3.9402 H 0 0 0 0 0 0 1.3678 4.9966 2.3098 H 0 0 0 0 0 0 -1.8415 1.7139 -0.1554 H 0 0 0 0 0 0 -2.9411 1.7266 1.2422 H 0 0 0 0 0 0 0.8362 0.0193 3.2914 H 0 0 0 0 0 0 2.4303 -0.5390 2.9895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC04355175 > 7_S_16_9_5_8 > 14.0725 > 5.99494e-05 > 1 > 7_S_16_9_5_8 $$$$ ZINC04355704 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.2532 -5.8728 3.8035 C 0 0 0 0 0 0 -1.7011 -4.8750 4.8199 C 0 0 0 0 0 0 -0.8432 -5.2737 5.6053 O 0 0 0 0 0 0 -2.1627 -3.6001 4.8247 N 0 0 0 0 0 0 -1.6550 -2.5895 5.7642 C 0 0 0 0 0 0 -1.0342 -1.4025 5.0048 C 0 0 0 0 0 0 -2.0079 -0.7761 3.9859 C 0 0 0 0 0 0 -2.5819 -1.8940 3.0803 C 0 0 0 0 0 0 -3.1676 -3.0607 3.8963 C 0 0 0 0 0 0 -1.2902 0.3299 3.1902 C 0 0 0 0 0 0 -2.2456 1.0952 2.2548 C 0 0 1 0 0 0 -2.4601 0.4125 1.4340 H 0 0 0 0 0 0 -3.6096 1.3140 2.8995 C 0 0 0 0 0 0 -4.5769 2.1307 2.2725 C 0 0 0 0 0 0 -5.8311 2.3618 2.8741 C 0 0 0 0 0 0 -6.1328 1.7273 4.0999 C 0 0 0 0 0 0 -5.1848 0.8867 4.7140 C 0 0 0 0 0 0 -3.9304 0.6635 4.1160 C 0 0 0 0 0 0 -3.0571 -0.1869 4.7557 O 0 0 0 0 0 0 -6.8312 3.2427 2.1853 C 0 0 0 0 0 0 -6.8576 3.3619 0.9665 O 0 0 0 0 0 0 -7.6304 3.9510 2.9716 N 0 0 0 0 0 0 -1.6248 2.2868 1.6554 N 0 0 0 0 0 0 -1.6870 2.3940 0.1985 C 0 0 0 0 0 0 -0.5848 1.6505 -0.5342 C 0 0 0 0 0 0 0.6021 2.3245 -0.8894 C 0 0 0 0 0 0 1.6342 1.6376 -1.5571 C 0 0 0 0 0 0 1.4810 0.2749 -1.8772 C 0 0 0 0 0 0 0.2948 -0.4001 -1.5303 C 0 0 0 0 0 0 -0.7371 0.2861 -0.8610 C 0 0 0 0 0 0 -1.0793 3.3326 2.4033 C 0 0 0 0 0 0 0.1405 3.5630 2.7651 N 0 0 0 0 0 0 1.1955 2.6328 2.4104 C 0 0 0 0 0 0 -2.3046 4.5663 2.9087 S 0 0 0 0 0 0 -2.0588 -5.5350 2.7859 H 0 0 0 0 0 0 -1.7730 -6.8434 3.9301 H 0 0 0 0 0 0 -3.3253 -6.0110 3.9416 H 0 0 0 0 0 0 -0.9189 -2.9934 6.4611 H 0 0 0 0 0 0 -2.4841 -2.2422 6.3820 H 0 0 0 0 0 0 -0.1357 -1.7471 4.4909 H 0 0 0 0 0 0 -0.7040 -0.6470 5.7191 H 0 0 0 0 0 0 -3.3554 -1.5040 2.4190 H 0 0 0 0 0 0 -1.7929 -2.2756 2.4309 H 0 0 0 0 0 0 -3.5787 -3.8022 3.2137 H 0 0 0 0 0 0 -4.0165 -2.7047 4.4820 H 0 0 0 0 0 0 -0.4542 -0.0781 2.6217 H 0 0 0 0 0 0 -0.8609 1.0221 3.9158 H 0 0 0 0 0 0 -4.3613 2.6002 1.3236 H 0 0 0 0 0 0 -7.0962 1.8606 4.5690 H 0 0 0 0 0 0 -5.4232 0.3946 5.6458 H 0 0 0 0 0 0 -7.5357 3.8876 3.9710 H 0 0 0 0 0 0 -8.2872 4.5771 2.5353 H 0 0 0 0 0 0 -1.6506 3.4453 -0.0930 H 0 0 0 0 0 0 -2.6510 2.0280 -0.1561 H 0 0 0 0 0 0 0.7294 3.3682 -0.6376 H 0 0 0 0 0 0 2.5442 2.1566 -1.8221 H 0 0 0 0 0 0 2.2730 -0.2515 -2.3904 H 0 0 0 0 0 0 0.1767 -1.4445 -1.7804 H 0 0 0 0 0 0 -1.6443 -0.2409 -0.6054 H 0 0 0 0 0 0 0.8623 1.7359 1.8895 H 0 0 0 0 0 0 1.9295 3.1245 1.7717 H 0 0 0 0 0 0 1.7186 2.3043 3.3086 H 0 0 0 0 0 0 -3.3813 3.9117 2.4672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC04355704 > 11_S_23_13_10_12 > -8.15343 > 4.29369e-05 > 1 > 11_S_23_13_10_12 $$$$ ZINC04355779 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.7213 2.9883 -3.3431 C 0 0 0 0 0 0 3.2593 3.0858 -3.4024 C 0 0 0 0 0 0 3.6512 4.5175 -3.8054 C 0 0 0 0 0 0 3.8268 2.1034 -4.4448 C 0 0 0 0 0 0 3.8463 2.8366 -2.0833 N 0 0 0 0 0 0 3.7528 1.7412 -1.3088 C 0 0 0 0 0 0 3.1180 0.7344 -1.6326 O 0 0 0 0 0 0 4.4639 1.8067 0.0555 C 0 0 1 0 0 0 5.4143 2.3152 -0.0965 H 0 0 0 0 0 0 3.6460 2.7011 0.9555 C 0 0 0 0 0 0 2.3193 2.7726 1.2934 C 0 0 0 0 0 0 2.1894 3.8621 2.1977 C 0 0 0 0 0 0 3.4443 4.3789 2.3466 C 0 0 0 0 0 0 4.3411 3.6877 1.5921 O 0 0 0 0 0 0 4.7708 0.4276 0.5272 N 0 0 0 0 0 0 6.0401 -0.1942 0.0722 C 0 0 0 0 0 0 6.6103 0.2660 -1.2636 C 0 0 0 0 0 0 6.1754 -0.3372 -2.4605 C 0 0 0 0 0 0 6.6872 0.0889 -3.7004 C 0 0 0 0 0 0 7.6446 1.1314 -3.7611 C 0 0 0 0 0 0 8.0856 1.7181 -2.5586 C 0 0 0 0 0 0 7.5801 1.2884 -1.3169 C 0 0 0 0 0 0 8.1823 1.6238 -4.9297 O 0 0 0 0 0 0 7.7411 1.0610 -6.1566 C 0 0 0 0 0 0 4.1780 -0.1633 1.5925 C 0 0 0 0 0 0 3.8733 0.4369 2.6238 O 0 0 0 0 0 0 3.8531 -1.6103 1.4720 C 0 0 0 0 0 0 3.5088 -2.4586 0.4431 C 0 0 0 0 0 0 3.2507 -3.8070 0.9197 C 0 0 0 0 0 0 3.3813 -3.9645 2.2274 N 0 0 0 0 0 0 3.7808 -2.5063 2.9510 S 0 0 0 0 0 0 2.8506 -4.9879 0.0687 C 0 0 0 0 0 0 2.6332 -4.9436 -1.1399 O 0 0 0 0 0 0 2.7413 -6.1336 0.7357 N 0 0 0 0 0 0 3.4067 -2.0970 -0.9184 N 0 0 0 0 0 0 1.3074 3.6477 -2.5795 H 0 0 0 0 0 0 1.2706 3.2663 -4.2962 H 0 0 0 0 0 0 1.3853 1.9756 -3.1181 H 0 0 0 0 0 0 4.7343 4.6371 -3.8598 H 0 0 0 0 0 0 3.2486 4.7763 -4.7856 H 0 0 0 0 0 0 3.2713 5.2534 -3.0953 H 0 0 0 0 0 0 3.5797 1.0681 -4.2073 H 0 0 0 0 0 0 3.4286 2.3076 -5.4390 H 0 0 0 0 0 0 4.9126 2.1765 -4.5073 H 0 0 0 0 0 0 4.3775 3.5974 -1.6880 H 0 0 0 0 0 0 1.5416 2.1116 0.9374 H 0 0 0 0 0 0 1.2926 4.2167 2.6846 H 0 0 0 0 0 0 3.8567 5.1938 2.9242 H 0 0 0 0 0 0 6.7927 -0.0154 0.8421 H 0 0 0 0 0 0 5.9560 -1.2794 0.0053 H 0 0 0 0 0 0 5.4344 -1.1239 -2.4332 H 0 0 0 0 0 0 6.3173 -0.3955 -4.5908 H 0 0 0 0 0 0 8.8218 2.5078 -2.5935 H 0 0 0 0 0 0 7.9355 1.7541 -0.4090 H 0 0 0 0 0 0 7.9780 -0.0022 -6.2151 H 0 0 0 0 0 0 6.6684 1.2012 -6.2969 H 0 0 0 0 0 0 8.2490 1.5573 -6.9833 H 0 0 0 0 0 0 2.9229 -6.0873 1.7286 H 0 0 0 0 0 0 2.4756 -6.9742 0.2546 H 0 0 0 0 0 0 2.9937 -2.7783 -1.5499 H 0 0 0 0 0 0 3.2283 -1.1267 -1.1888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04355779 > 8_R_15_6_10_9 > 28.3529 > 0.000103519 > 1 > 8_R_15_6_10_9 $$$$ ZINC04356047 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1708 -1.2978 0.5079 C 0 0 0 0 0 0 2.1011 -1.0626 -0.3860 C 0 0 0 0 0 0 1.7318 0.2697 -0.6276 C 0 0 0 0 0 0 2.3816 1.3229 -0.0184 C 0 0 0 0 0 0 3.4461 1.1173 0.8734 C 0 0 0 0 0 0 3.8444 -0.2159 1.1356 C 0 0 0 0 0 0 4.9943 -0.4890 2.0863 C 0 0 0 0 0 0 6.0256 -1.2915 1.4496 N 0 0 0 0 0 0 7.0858 -1.7841 2.0958 C 0 0 0 0 0 0 7.2629 -1.6171 3.2998 O 0 0 0 0 0 0 8.0813 -2.6069 1.2786 C 0 0 0 0 0 0 9.4765 -2.2927 1.6488 N 0 0 0 0 0 0 9.9552 -0.9645 1.1911 C 0 0 0 0 0 0 11.1438 -1.0506 0.2066 C 0 0 0 0 0 0 11.5079 0.3422 -0.3346 C 0 0 0 0 0 0 11.7977 1.3268 0.8113 C 0 0 0 0 0 0 10.6172 1.4110 1.7941 C 0 0 0 0 0 0 10.2513 0.0227 2.3444 C 0 0 0 0 0 0 10.2659 -3.1475 2.3578 C 0 0 0 0 0 0 11.3772 -2.8274 2.7830 O 0 0 0 0 0 0 9.8058 -4.5352 2.6112 C 0 0 0 0 0 0 9.4161 -5.6064 1.8401 C 0 0 0 0 0 0 9.0683 -6.7558 2.6583 C 0 0 0 0 0 0 9.2040 -6.5675 3.9613 N 0 0 0 0 0 0 9.7738 -5.0201 4.2693 S 0 0 0 0 0 0 8.5969 -8.0941 2.1467 C 0 0 0 0 0 0 8.5034 -8.3958 0.9590 O 0 0 0 0 0 0 8.2747 -8.9650 3.0990 N 0 0 0 0 0 0 9.3526 -5.6168 0.4275 N 0 0 0 0 0 0 1.8289 2.4939 -0.4237 O 0 0 0 0 0 0 0.7982 2.1446 -1.3120 C 0 0 0 0 0 0 0.7502 0.7459 -1.4342 O 0 0 0 0 0 0 3.4700 -2.3149 0.7177 H 0 0 0 0 0 0 1.5800 -1.8771 -0.8670 H 0 0 0 0 0 0 3.9395 1.9586 1.3374 H 0 0 0 0 0 0 5.4316 0.4469 2.4392 H 0 0 0 0 0 0 4.6085 -1.0086 2.9657 H 0 0 0 0 0 0 5.9259 -1.4639 0.4615 H 0 0 0 0 0 0 7.7904 -3.6448 1.4099 H 0 0 0 0 0 0 7.9506 -2.4113 0.2139 H 0 0 0 0 0 0 9.1451 -0.5074 0.6210 H 0 0 0 0 0 0 12.0205 -1.4777 0.6951 H 0 0 0 0 0 0 10.8984 -1.7140 -0.6234 H 0 0 0 0 0 0 10.6913 0.7245 -0.9484 H 0 0 0 0 0 0 12.3770 0.2696 -0.9896 H 0 0 0 0 0 0 12.0161 2.3157 0.4066 H 0 0 0 0 0 0 12.6941 1.0094 1.3465 H 0 0 0 0 0 0 9.7521 1.8483 1.2940 H 0 0 0 0 0 0 10.8667 2.0807 2.6180 H 0 0 0 0 0 0 9.3864 0.1068 3.0036 H 0 0 0 0 0 0 11.0728 -0.3360 2.9647 H 0 0 0 0 0 0 8.3905 -8.6438 4.0504 H 0 0 0 0 0 0 7.9534 -9.8853 2.8566 H 0 0 0 0 0 0 10.0405 -5.0858 -0.0879 H 0 0 0 0 0 0 9.1555 -6.5252 0.0112 H 0 0 0 0 0 0 0.9893 2.5912 -2.2885 H 0 0 0 0 0 0 -0.1548 2.5109 -0.9284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04356047 > 44.5384 > 7.11281e-05 > 1 $$$$ ZINC04356242 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.4794 7.5889 -2.2421 C 0 0 0 0 0 0 0.2634 7.5317 -0.8963 C 0 0 0 0 0 0 0.7844 8.9262 -0.5161 C 0 0 0 0 0 0 -0.6066 6.9485 0.2357 C 0 0 0 0 0 0 -0.9544 5.4595 0.0559 C 0 0 0 0 0 0 -1.7374 4.9597 1.1789 N 0 0 0 0 0 0 -1.2334 4.4830 2.3261 C 0 0 0 0 0 0 -0.0205 4.4488 2.5382 O 0 0 0 0 0 0 -2.2109 4.0078 3.4189 C 0 0 1 0 0 0 -2.1841 4.8530 4.1074 H 0 0 0 0 0 0 -3.6538 3.8889 2.9895 C 0 0 0 0 0 0 -4.8247 4.3094 3.5589 C 0 0 0 0 0 0 -5.8732 3.8727 2.7028 C 0 0 0 0 0 0 -5.2685 3.2100 1.6736 C 0 0 0 0 0 0 -3.9180 3.2129 1.8313 O 0 0 0 0 0 0 -1.7175 2.7860 4.0898 N 0 0 0 0 0 0 -1.8349 1.5387 3.3932 C 0 0 0 0 0 0 -0.9229 1.2077 2.3656 C 0 0 0 0 0 0 -1.0395 -0.0110 1.6748 C 0 0 0 0 0 0 -2.0730 -0.9053 2.0025 C 0 0 0 0 0 0 -2.9900 -0.5821 3.0200 C 0 0 0 0 0 0 -2.8837 0.6430 3.7249 C 0 0 0 0 0 0 -3.7541 1.0233 4.7259 O 0 0 0 0 0 0 -4.8608 0.1844 5.0160 C 0 0 0 0 0 0 -1.4121 2.8227 5.4118 C 0 0 0 0 0 0 -1.7349 3.7563 6.1535 O 0 0 0 0 0 0 -0.7085 1.6550 5.9965 C 0 0 0 0 0 0 0.4556 0.9754 5.7256 C 0 0 0 0 0 0 0.6481 -0.1372 6.6399 C 0 0 0 0 0 0 -0.2996 -0.2702 7.5559 N 0 0 0 0 0 0 -1.4515 0.9361 7.3800 S 0 0 0 0 0 0 1.8073 -1.1036 6.6280 C 0 0 0 0 0 0 2.7602 -1.0544 5.8535 O 0 0 0 0 0 0 1.7342 -2.0580 7.5519 N 0 0 0 0 0 0 1.3772 1.3030 4.7056 N 0 0 0 0 0 0 0.1478 8.0322 -3.0163 H 0 0 0 0 0 0 -0.7607 6.5964 -2.5931 H 0 0 0 0 0 0 -1.3874 8.1887 -2.1707 H 0 0 0 0 0 0 1.1342 6.8852 -1.0193 H 0 0 0 0 0 0 1.3621 8.8934 0.4085 H 0 0 0 0 0 0 1.4371 9.3294 -1.2912 H 0 0 0 0 0 0 -0.0341 9.6320 -0.3707 H 0 0 0 0 0 0 -1.5211 7.5344 0.3377 H 0 0 0 0 0 0 -0.0706 7.0611 1.1799 H 0 0 0 0 0 0 -0.0445 4.8671 -0.0601 H 0 0 0 0 0 0 -1.5402 5.3087 -0.8503 H 0 0 0 0 0 0 -2.7415 4.9006 1.0730 H 0 0 0 0 0 0 -4.9129 4.8549 4.4881 H 0 0 0 0 0 0 -6.9366 4.0159 2.8300 H 0 0 0 0 0 0 -5.6298 2.6969 0.7935 H 0 0 0 0 0 0 -0.1113 1.8749 2.1150 H 0 0 0 0 0 0 -0.3296 -0.2608 0.8995 H 0 0 0 0 0 0 -2.1608 -1.8435 1.4744 H 0 0 0 0 0 0 -3.7678 -1.2959 3.2412 H 0 0 0 0 0 0 -5.4993 0.0507 4.1418 H 0 0 0 0 0 0 -5.4643 0.6464 5.7971 H 0 0 0 0 0 0 -4.5359 -0.7898 5.3834 H 0 0 0 0 0 0 0.9251 -2.0252 8.1562 H 0 0 0 0 0 0 2.4615 -2.7464 7.6256 H 0 0 0 0 0 0 1.3469 2.1770 4.1965 H 0 0 0 0 0 0 2.2433 0.7755 4.6360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04356242 > 9_R_16_7_11_10 > 48.9295 > 8.88293e-05 > 1 > 9_R_16_7_11_10 $$$$ ZINC04375035 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -6.5389 5.3291 -2.9607 C 0 0 0 0 0 0 -5.7149 4.4054 -2.0884 C 0 0 0 0 0 0 -4.3228 4.5941 -1.9749 C 0 0 0 0 0 0 -3.5553 3.7354 -1.1657 C 0 0 0 0 0 0 -4.1746 2.6777 -0.4623 C 0 0 0 0 0 0 -5.5706 2.4903 -0.5816 C 0 0 0 0 0 0 -6.3362 3.3502 -1.3907 C 0 0 0 0 0 0 -3.4063 1.7981 0.3655 N 0 0 0 0 0 0 -2.6476 0.7091 -0.2887 C 0 0 1 0 0 0 -2.1362 0.1037 0.4602 H 0 0 0 0 0 0 -3.5448 -0.2505 -1.0309 C 0 0 0 0 0 0 -4.0205 -1.4985 -0.7366 C 0 0 0 0 0 0 -4.8344 -1.8901 -1.8356 C 0 0 0 0 0 0 -4.8054 -0.8516 -2.7227 C 0 0 0 0 0 0 -4.0291 0.1534 -2.2411 O 0 0 0 0 0 0 -5.4267 -0.6065 -4.0533 C 0 0 0 0 0 0 -1.4501 1.2467 -1.0970 C 0 0 0 0 0 0 -0.6739 2.0484 -0.5769 O 0 0 0 0 0 0 -1.2729 0.8059 -2.3467 N 0 0 0 0 0 0 -0.2163 1.2192 -3.2533 C 0 0 0 0 0 0 -0.0809 0.1797 -4.3695 C 0 0 0 0 0 0 -1.3628 -0.0314 -4.9442 O 0 0 0 0 0 0 -1.3481 -1.0079 -5.9708 C 0 0 0 0 0 0 -3.5259 1.8175 1.7188 C 0 0 0 0 0 0 -3.1334 0.8998 2.4451 O 0 0 0 0 0 0 -4.2415 2.9533 2.3496 C 0 0 0 0 0 0 -5.4109 3.0829 3.0571 C 0 0 0 0 0 0 -5.6342 4.4563 3.4740 C 0 0 0 0 0 0 -4.6806 5.3039 3.1182 N 0 0 0 0 0 0 -3.4708 4.5002 2.2796 S 0 0 0 0 0 0 -6.8186 4.9596 4.2606 C 0 0 0 0 0 0 -7.6979 4.2478 4.7407 O 0 0 0 0 0 0 -6.8573 6.2809 4.4086 N 0 0 0 0 0 0 -6.3066 2.0286 3.3397 N 0 0 0 0 0 0 -6.5851 4.9419 -3.9786 H 0 0 0 0 0 0 -7.5566 5.4192 -2.5798 H 0 0 0 0 0 0 -6.1022 6.3277 -2.9913 H 0 0 0 0 0 0 -3.8363 5.3992 -2.5064 H 0 0 0 0 0 0 -2.4908 3.9035 -1.0827 H 0 0 0 0 0 0 -6.0607 1.6847 -0.0523 H 0 0 0 0 0 0 -7.4022 3.1939 -1.4713 H 0 0 0 0 0 0 -3.8088 -2.0596 0.1626 H 0 0 0 0 0 0 -5.3773 -2.8160 -1.9594 H 0 0 0 0 0 0 -6.0540 0.2846 -4.0250 H 0 0 0 0 0 0 -4.6594 -0.4548 -4.8128 H 0 0 0 0 0 0 -6.0465 -1.4495 -4.3580 H 0 0 0 0 0 0 -1.9895 0.2052 -2.7387 H 0 0 0 0 0 0 -0.4730 2.1937 -3.6707 H 0 0 0 0 0 0 0.7307 1.3321 -2.7225 H 0 0 0 0 0 0 0.6259 0.5277 -5.1245 H 0 0 0 0 0 0 0.3060 -0.7562 -3.9622 H 0 0 0 0 0 0 -2.3528 -1.1273 -6.3765 H 0 0 0 0 0 0 -0.6883 -0.7129 -6.7879 H 0 0 0 0 0 0 -1.0230 -1.9770 -5.5897 H 0 0 0 0 0 0 -6.0913 6.7942 3.9951 H 0 0 0 0 0 0 -7.6081 6.7106 4.9186 H 0 0 0 0 0 0 -5.9380 1.0905 3.4228 H 0 0 0 0 0 0 -7.0610 2.2389 3.9884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04375035 > 9_S_8_17_11_10 > 41.8903 > 6.85662e-05 > 1 > 9_S_8_17_11_10 $$$$ ZINC04375303 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.8171 -0.6373 0.2990 C 0 0 0 0 0 0 2.0231 0.6172 -0.1032 C 0 0 0 0 0 0 0.6673 0.8303 0.6182 C 0 0 0 0 0 0 0.8865 0.9844 2.1393 C 0 0 0 0 0 0 -0.2884 -0.3465 0.3210 C 0 0 0 0 0 0 0.1176 2.0713 0.0631 N 0 0 0 0 0 0 -1.0415 2.6956 0.3409 C 0 0 0 0 0 0 -1.8422 2.2842 1.1787 O 0 0 0 0 0 0 -1.3276 3.9993 -0.4390 C 0 0 1 0 0 0 -0.5174 4.6576 -0.1215 H 0 0 0 0 0 0 -1.1592 3.7653 -1.9219 C 0 0 0 0 0 0 -1.5832 2.5937 -2.6063 C 0 0 0 0 0 0 -1.4124 2.4471 -3.9965 C 0 0 0 0 0 0 -0.8179 3.4755 -4.7451 C 0 0 0 0 0 0 -0.3979 4.6484 -4.0976 C 0 0 0 0 0 0 -0.5710 4.7867 -2.7067 C 0 0 0 0 0 0 -0.6521 3.3377 -6.0807 F 0 0 0 0 0 0 -2.6571 4.6058 -0.1789 N 0 0 0 0 0 0 -3.8485 3.8025 -0.5533 C 0 0 0 0 0 0 -4.9926 3.8382 0.4124 C 0 0 0 0 0 0 -5.1068 3.5468 1.7430 C 0 0 0 0 0 0 -6.4572 3.8183 2.0967 C 0 0 0 0 0 0 -7.0674 4.2486 0.9530 C 0 0 0 0 0 0 -6.1878 4.2621 -0.0852 O 0 0 0 0 0 0 -2.7061 5.8219 0.4315 C 0 0 0 0 0 0 -1.7290 6.3185 0.9978 O 0 0 0 0 0 0 -3.9462 6.6339 0.3593 C 0 0 0 0 0 0 -4.7487 7.2540 1.2864 C 0 0 0 0 0 0 -5.8491 7.9617 0.6557 C 0 0 0 0 0 0 -5.8495 7.9158 -0.6683 N 0 0 0 0 0 0 -4.5361 7.0324 -1.2186 S 0 0 0 0 0 0 -6.9373 8.7238 1.3706 C 0 0 0 0 0 0 -6.9807 8.9233 2.5824 O 0 0 0 0 0 0 -7.8961 9.1871 0.5731 N 0 0 0 0 0 0 -4.5569 7.2093 2.6842 N 0 0 0 0 0 0 3.0817 -0.6322 1.3559 H 0 0 0 0 0 0 2.2666 -1.5541 0.0909 H 0 0 0 0 0 0 3.7499 -0.6913 -0.2627 H 0 0 0 0 0 0 1.8570 0.5772 -1.1813 H 0 0 0 0 0 0 2.6623 1.4859 0.0647 H 0 0 0 0 0 0 -0.0463 1.1831 2.6677 H 0 0 0 0 0 0 1.2985 0.0783 2.5824 H 0 0 0 0 0 0 1.5702 1.8031 2.3653 H 0 0 0 0 0 0 -0.4425 -0.4773 -0.7504 H 0 0 0 0 0 0 0.0937 -1.2868 0.7171 H 0 0 0 0 0 0 -1.2677 -0.2015 0.7776 H 0 0 0 0 0 0 0.6729 2.5111 -0.6554 H 0 0 0 0 0 0 -2.0455 1.7790 -2.0666 H 0 0 0 0 0 0 -1.7392 1.5456 -4.4938 H 0 0 0 0 0 0 0.0547 5.4428 -4.6728 H 0 0 0 0 0 0 -0.2461 5.7044 -2.2359 H 0 0 0 0 0 0 -4.1877 4.1398 -1.5329 H 0 0 0 0 0 0 -3.5892 2.7559 -0.6954 H 0 0 0 0 0 0 -4.3089 3.1936 2.3818 H 0 0 0 0 0 0 -6.9205 3.7186 3.0673 H 0 0 0 0 0 0 -8.0697 4.5730 0.7140 H 0 0 0 0 0 0 -7.7830 8.9936 -0.4120 H 0 0 0 0 0 0 -8.6624 9.7103 0.9572 H 0 0 0 0 0 0 -3.6533 6.9690 3.0692 H 0 0 0 0 0 0 -5.1450 7.7948 3.2705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04375303 > 9_R_18_7_11_10 > 27.7336 > 6.72303e-05 > 1 > 9_R_18_7_11_10 $$$$ ZINC04383173 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 20.9323 3.3769 2.8850 C 0 0 0 0 0 0 19.4443 3.6465 2.7922 C 0 0 0 0 0 0 18.8499 4.6165 3.6277 C 0 0 0 0 0 0 17.4655 4.8652 3.5461 C 0 0 0 0 0 0 16.6809 4.1398 2.6295 C 0 0 0 0 0 0 17.2658 3.1700 1.7926 C 0 0 0 0 0 0 18.6506 2.9221 1.8768 C 0 0 0 0 0 0 14.9307 4.4981 2.4970 S 0 0 0 0 0 0 14.3422 4.4711 3.8412 O 0 0 0 0 0 0 14.3428 3.7186 1.3967 O 0 0 0 0 0 0 14.9174 6.1267 1.9945 N 0 0 2 0 0 0 15.4731 6.4794 0.6835 C 0 0 1 0 0 0 15.9826 5.6086 0.2676 H 0 0 0 0 0 0 14.3339 6.8796 -0.2739 C 0 0 0 0 0 0 13.3041 5.8502 -0.2795 N 0 0 0 0 0 0 12.2780 5.7999 -1.1302 C 0 0 0 0 0 0 12.1331 6.6097 -2.0437 O 0 0 0 0 0 0 11.2794 4.6585 -0.9480 C 0 0 0 0 0 0 9.8495 5.1686 -0.7017 C 0 0 1 0 0 0 9.5912 5.9653 -1.4043 H 0 0 0 0 0 0 8.7845 4.0897 -0.7318 C 0 0 0 0 0 0 7.8105 4.6307 0.2599 C 0 0 0 0 0 0 8.3470 5.5066 0.9962 N 0 0 0 0 0 0 9.7010 5.6676 0.6224 O 0 0 0 0 0 0 6.3822 4.2311 0.3568 C 0 0 0 0 0 0 5.4777 5.0104 1.1157 C 0 0 0 0 0 0 4.1250 4.6346 1.2249 C 0 0 0 0 0 0 3.6768 3.4613 0.5879 C 0 0 0 0 0 0 4.5647 2.6806 -0.1833 C 0 0 0 0 0 0 5.9162 3.0657 -0.2944 C 0 0 0 0 0 0 2.2873 3.0940 0.7074 N 0 0 0 0 0 0 1.8784 1.8657 1.0846 C 0 0 0 0 0 0 0.5766 1.5746 1.0547 N 0 0 0 0 0 0 16.5345 7.5731 0.8283 C 0 0 0 0 0 0 16.8396 8.0111 1.9399 O 0 0 0 0 0 0 17.0809 7.9436 -0.3340 O 0 0 0 0 0 0 18.0860 8.9426 -0.3339 C 0 0 0 0 0 0 21.1295 2.6053 3.6298 H 0 0 0 0 0 0 21.3296 3.0386 1.9275 H 0 0 0 0 0 0 21.4751 4.2778 3.1731 H 0 0 0 0 0 0 19.4512 5.1720 4.3338 H 0 0 0 0 0 0 17.0016 5.6065 4.1805 H 0 0 0 0 0 0 16.6520 2.6226 1.0920 H 0 0 0 0 0 0 19.0995 2.1747 1.2378 H 0 0 0 0 0 0 15.2930 6.7428 2.7181 H 0 0 0 0 0 0 14.7169 7.0214 -1.2867 H 0 0 0 0 0 0 13.8851 7.8266 0.0318 H 0 0 0 0 0 0 13.3729 5.1472 0.4502 H 0 0 0 0 0 0 11.5928 4.0008 -0.1360 H 0 0 0 0 0 0 11.3050 4.0644 -1.8613 H 0 0 0 0 0 0 9.1626 3.1296 -0.3800 H 0 0 0 0 0 0 8.3442 3.9738 -1.7219 H 0 0 0 0 0 0 5.8208 5.9067 1.6168 H 0 0 0 0 0 0 3.4558 5.2512 1.8088 H 0 0 0 0 0 0 4.2241 1.7987 -0.7082 H 0 0 0 0 0 0 6.5909 2.4604 -0.8839 H 0 0 0 0 0 0 1.6080 3.8400 0.7717 H 0 0 0 0 0 0 2.4436 -0.0016 1.7930 H 0 0 0 0 0 0 0.2146 0.6807 1.3587 H 0 0 0 0 0 0 -0.1029 2.2248 0.6790 H 0 0 0 0 0 0 18.4236 9.1315 -1.3529 H 0 0 0 0 0 0 17.7047 9.8782 0.0776 H 0 0 0 0 0 0 18.9470 8.6284 0.2577 H 0 0 0 0 0 0 2.7284 0.9252 1.5080 N 0 3 0 0 0 0 3.7139 1.1475 1.5920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 64 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 58 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC04383173 > 12_S_11_34_14_13 > 19_R_24_18_21_20 > -38.3973 > 8.68519e-05 > 1 > 11_S_8_12_45 > 12_S_11_34_14_13 > 19_R_24_18_21_20 $$$$ ZINC04383601 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 11.2638 2.6268 -4.0397 C 0 0 0 0 0 0 9.9724 2.7470 -4.8231 C 0 0 0 0 0 0 9.9948 3.2172 -6.1538 C 0 0 0 0 0 0 8.7969 3.3354 -6.8876 C 0 0 0 0 0 0 7.5690 2.9838 -6.2927 C 0 0 0 0 0 0 7.5492 2.5178 -4.9643 C 0 0 0 0 0 0 8.7427 2.3965 -4.2259 C 0 0 0 0 0 0 5.9898 2.0280 -4.2315 S 0 0 0 0 0 0 4.9964 3.0769 -4.4912 O 0 0 0 0 0 0 6.2147 1.5182 -2.8699 O 0 0 0 0 0 0 5.5380 0.6861 -5.1799 N 0 0 2 0 0 0 6.3568 -0.5306 -5.1415 C 0 0 1 0 0 0 7.2832 -0.3191 -4.6052 H 0 0 0 0 0 0 5.6004 -1.6427 -4.3889 C 0 0 0 0 0 0 5.1425 -1.1483 -3.0981 N 0 0 0 0 0 0 4.5065 -1.8799 -2.1822 C 0 0 0 0 0 0 4.2981 -3.0834 -2.3213 O 0 0 0 0 0 0 4.0483 -1.1602 -0.9152 C 0 0 0 0 0 0 2.5225 -1.2164 -0.7362 C 0 0 1 0 0 0 2.1544 -2.2320 -0.8991 H 0 0 0 0 0 0 2.0414 -0.7149 0.6142 C 0 0 0 0 0 0 0.6168 -0.3311 0.2870 C 0 0 2 0 0 0 0.0306 -1.2395 0.1325 H 0 0 0 0 0 0 0.8075 0.3493 -0.9867 N 0 0 1 0 0 0 1.8786 -0.3547 -1.6713 O 0 0 0 0 0 0 -0.3521 0.2424 -1.8586 C 0 0 0 0 0 0 -0.0406 0.5341 1.3557 C 0 0 0 0 0 0 0.2807 1.9051 1.4667 C 0 0 0 0 0 0 -0.3256 2.7036 2.4566 C 0 0 0 0 0 0 -1.2583 2.1350 3.3525 C 0 0 0 0 0 0 -1.5745 0.7610 3.2493 C 0 0 0 0 0 0 -0.9669 -0.0342 2.2552 C 0 0 0 0 0 0 -1.8909 2.9643 4.3761 C 0 0 0 0 0 0 -2.4361 3.0512 6.3705 H 0 0 0 0 0 0 -2.3719 4.1680 4.0649 N 0 0 0 0 0 0 6.7628 -0.9468 -6.5576 C 0 0 0 0 0 0 6.4312 -0.2684 -7.5323 O 0 0 0 0 0 0 7.5093 -2.0550 -6.5945 O 0 0 0 0 0 0 7.9603 -2.5391 -7.8479 C 0 0 0 0 0 0 11.5296 3.5894 -3.6017 H 0 0 0 0 0 0 11.1707 1.8980 -3.2339 H 0 0 0 0 0 0 12.0815 2.3080 -4.6872 H 0 0 0 0 0 0 10.9321 3.4919 -6.6178 H 0 0 0 0 0 0 8.8203 3.6964 -7.9061 H 0 0 0 0 0 0 6.6446 3.0696 -6.8453 H 0 0 0 0 0 0 8.7047 2.0350 -3.2083 H 0 0 0 0 0 0 5.3518 0.9587 -6.1471 H 0 0 0 0 0 0 6.2434 -2.5121 -4.2376 H 0 0 0 0 0 0 4.7380 -1.9819 -4.9662 H 0 0 0 0 0 0 5.2731 -0.1550 -2.9279 H 0 0 0 0 0 0 4.3916 -0.1247 -0.9178 H 0 0 0 0 0 0 4.5365 -1.6511 -0.0734 H 0 0 0 0 0 0 2.6180 0.1592 0.9211 H 0 0 0 0 0 0 2.1148 -1.4683 1.3985 H 0 0 0 0 0 0 -1.2265 0.7092 -1.4049 H 0 0 0 0 0 0 -0.1524 0.7502 -2.8031 H 0 0 0 0 0 0 -0.5882 -0.7993 -2.0809 H 0 0 0 0 0 0 0.9981 2.3426 0.7833 H 0 0 0 0 0 0 -0.0547 3.7485 2.5252 H 0 0 0 0 0 0 -2.2953 0.3087 3.9170 H 0 0 0 0 0 0 -1.2171 -1.0839 2.1785 H 0 0 0 0 0 0 -2.3408 4.4572 3.0952 H 0 0 0 0 0 0 -2.7985 4.7910 4.7335 H 0 0 0 0 0 0 7.1180 -2.7782 -8.4986 H 0 0 0 0 0 0 8.5867 -1.7993 -8.3483 H 0 0 0 0 0 0 8.5496 -3.4451 -7.7071 H 0 0 0 0 0 0 -1.9940 2.5266 5.6311 N 0 3 0 0 0 0 -1.5574 1.6445 5.8664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 35 1 0 0 0 33 67 2 0 0 0 34 67 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC04383601 > 12_S_11_36_14_13 > 19_R_25_18_21_20 > 22_S_24_27_21_23 > 24_S_25_22_26 > -41.3359 > 7.67736e-05 > 1 > 11_S_8_12_47 > 12_S_11_36_14_13 > 19_R_25_18_21_20 > 22_S_24_27_21_23 > 24_S_25_22_26 $$$$ ZINC04383607 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 5.2245 6.2348 -0.1921 C 0 0 0 0 0 0 4.2007 5.5324 -1.0357 C 0 0 0 0 0 0 4.3410 4.7999 -2.2438 C 0 0 0 0 0 0 3.0927 4.3682 -2.5812 C 0 0 0 0 0 0 2.2198 4.8227 -1.6423 O 0 0 0 0 0 0 2.9258 5.5568 -0.6747 N 0 0 0 0 0 0 2.5204 3.5610 -3.6965 C 0 0 0 0 0 0 5.8622 4.4980 -3.1675 S 0 0 0 0 0 0 6.9299 5.2503 -2.4923 O 0 0 0 0 0 0 5.9301 3.0442 -3.3615 O 0 0 0 0 0 0 5.6208 5.2140 -4.6909 N 0 0 2 0 0 0 5.4298 6.6650 -4.7682 C 0 0 1 0 0 0 5.3109 7.0606 -3.7581 H 0 0 0 0 0 0 6.6687 7.3209 -5.4081 C 0 0 0 0 0 0 7.8791 6.8674 -4.7359 N 0 0 0 0 0 0 9.1202 7.0954 -5.1667 C 0 0 0 0 0 0 9.3705 7.7978 -6.1427 O 0 0 0 0 0 0 10.2478 6.4274 -4.3854 C 0 0 0 0 0 0 10.5064 4.9969 -4.8829 C 0 0 1 0 0 0 10.5853 4.9814 -5.9723 H 0 0 0 0 0 0 11.7341 4.3395 -4.2735 C 0 0 0 0 0 0 11.3663 2.8771 -4.3797 C 0 0 2 0 0 0 11.4078 2.5726 -5.4276 H 0 0 0 0 0 0 9.9786 2.9279 -3.9427 N 0 0 1 0 0 0 9.4261 4.1461 -4.5048 O 0 0 0 0 0 0 9.1775 1.8452 -4.4933 C 0 0 0 0 0 0 12.2516 1.9638 -3.5395 C 0 0 0 0 0 0 12.0559 1.8547 -2.1448 C 0 0 0 0 0 0 12.8777 1.0107 -1.3715 C 0 0 0 0 0 0 13.9116 0.2701 -1.9868 C 0 0 0 0 0 0 14.1156 0.3853 -3.3808 C 0 0 0 0 0 0 13.2889 1.2291 -4.1515 C 0 0 0 0 0 0 14.7610 -0.6091 -1.1859 C 0 0 0 0 0 0 16.7123 -1.2050 -0.8397 H 0 0 0 0 0 0 14.2214 -1.4240 -0.2793 N 0 0 0 0 0 0 4.1335 6.9900 -5.5125 C 0 0 0 0 0 0 3.4039 6.0864 -5.9277 O 0 0 0 0 0 0 3.8930 8.3000 -5.6158 O 0 0 0 0 0 0 2.7119 8.7344 -6.2681 C 0 0 0 0 0 0 5.6923 7.0496 -0.7440 H 0 0 0 0 0 0 4.7795 6.6576 0.7092 H 0 0 0 0 0 0 6.0106 5.5472 0.1192 H 0 0 0 0 0 0 3.2929 2.9872 -4.2075 H 0 0 0 0 0 0 1.7766 2.8592 -3.3192 H 0 0 0 0 0 0 2.0325 4.2056 -4.4274 H 0 0 0 0 0 0 4.9090 4.7259 -5.2365 H 0 0 0 0 0 0 6.7280 7.0694 -6.4693 H 0 0 0 0 0 0 6.6092 8.4089 -5.3438 H 0 0 0 0 0 0 7.7589 6.2160 -3.9657 H 0 0 0 0 0 0 11.1457 7.0328 -4.5122 H 0 0 0 0 0 0 10.0145 6.4294 -3.3201 H 0 0 0 0 0 0 12.6557 4.5912 -4.7984 H 0 0 0 0 0 0 11.8433 4.6341 -3.2284 H 0 0 0 0 0 0 9.1718 1.8679 -5.5838 H 0 0 0 0 0 0 9.5531 0.8755 -4.1666 H 0 0 0 0 0 0 8.1463 1.9353 -4.1509 H 0 0 0 0 0 0 11.2665 2.4237 -1.6696 H 0 0 0 0 0 0 12.7118 0.9518 -0.3043 H 0 0 0 0 0 0 14.8933 -0.1824 -3.8737 H 0 0 0 0 0 0 13.4473 1.3084 -5.2188 H 0 0 0 0 0 0 13.2120 -1.4599 -0.2114 H 0 0 0 0 0 0 14.7599 -2.0360 0.3146 H 0 0 0 0 0 0 1.8243 8.3579 -5.7578 H 0 0 0 0 0 0 2.6667 9.8235 -6.2704 H 0 0 0 0 0 0 2.6896 8.3905 -7.3032 H 0 0 0 0 0 0 16.0836 -0.6062 -1.3532 N 0 3 0 0 0 0 16.4831 0.0701 -1.9911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 35 1 0 0 0 33 66 2 0 0 0 34 66 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04383607 > 12_S_11_36_14_13 > 19_R_25_18_21_20 > 22_S_24_27_21_23 > 24_S_25_22_26 > -63.242 > 0.000134345 > 1 > 11_S_8_12_46 > 12_S_11_36_14_13 > 19_R_25_18_21_20 > 22_S_24_27_21_23 > 24_S_25_22_26 $$$$ ZINC04383610 3D Structure written by MMmdl. 67 68 0 0 1 0 999 V2000 3.3779 6.5327 -0.6414 C 0 0 0 0 0 0 4.5137 6.0888 -1.5718 C 0 0 0 0 0 0 4.6609 4.5628 -1.6303 C 0 0 0 0 0 0 5.7880 4.1045 -2.5663 C 0 0 0 0 0 0 5.8138 2.6908 -2.5475 O 0 0 0 0 0 0 6.6177 2.0278 -3.3768 C 0 0 0 0 0 0 7.4124 2.5396 -4.1604 O 0 0 0 0 0 0 6.3932 0.6874 -3.1977 N 0 0 0 0 0 0 6.9546 -0.3766 -4.0273 C 0 0 1 0 0 0 7.8185 -0.0078 -4.5828 H 0 0 0 0 0 0 7.3755 -1.5747 -3.1248 C 0 0 0 0 0 0 6.5755 -1.6702 -1.9032 N 0 0 0 0 0 0 5.4497 -2.3830 -1.7962 C 0 0 0 0 0 0 5.1341 -3.2694 -2.5850 O 0 0 0 0 0 0 4.4876 -1.9614 -0.6900 C 0 0 0 0 0 0 3.3997 -1.0490 -1.2786 C 0 0 1 0 0 0 2.9193 -1.5397 -2.1297 H 0 0 0 0 0 0 2.3525 -0.5584 -0.3003 C 0 0 0 0 0 0 1.7439 0.5796 -1.0972 C 0 0 2 0 0 0 1.0746 0.1527 -1.8474 H 0 0 0 0 0 0 2.9053 1.1710 -1.7611 N 0 0 1 0 0 0 3.9670 0.1799 -1.7121 O 0 0 0 0 0 0 2.6630 1.4228 -3.1762 C 0 0 0 0 0 0 0.9616 1.5727 -0.2453 C 0 0 0 0 0 0 1.6212 2.6302 0.4210 C 0 0 0 0 0 0 0.8921 3.5490 1.2018 C 0 0 0 0 0 0 -0.5080 3.4133 1.3330 C 0 0 0 0 0 0 -1.1686 2.3495 0.6774 C 0 0 0 0 0 0 -0.4357 1.4348 -0.1072 C 0 0 0 0 0 0 -1.2660 4.3673 2.1404 C 0 0 0 0 0 0 -1.0395 5.6761 2.0263 N 0 0 0 0 0 0 5.8761 -0.8275 -5.0339 C 0 0 0 0 0 0 4.6917 -0.4806 -4.9934 O 0 0 0 0 0 0 6.4047 -1.6447 -5.9528 O 0 0 0 0 0 0 5.5616 -2.2037 -6.9437 C 0 0 0 0 0 0 2.4191 6.1335 -0.9729 H 0 0 0 0 0 0 3.5530 6.1969 0.3810 H 0 0 0 0 0 0 3.2978 7.6204 -0.6241 H 0 0 0 0 0 0 5.4520 6.5341 -1.2372 H 0 0 0 0 0 0 4.3325 6.4770 -2.5754 H 0 0 0 0 0 0 3.7220 4.1181 -1.9623 H 0 0 0 0 0 0 4.8505 4.1734 -0.6294 H 0 0 0 0 0 0 6.7512 4.4979 -2.2385 H 0 0 0 0 0 0 5.6100 4.4622 -3.5818 H 0 0 0 0 0 0 5.5844 0.4630 -2.6278 H 0 0 0 0 0 0 8.4087 -1.4221 -2.8129 H 0 0 0 0 0 0 7.3795 -2.5209 -3.6715 H 0 0 0 0 0 0 6.7465 -0.9593 -1.2093 H 0 0 0 0 0 0 5.0239 -1.4624 0.1174 H 0 0 0 0 0 0 4.0377 -2.8604 -0.2680 H 0 0 0 0 0 0 2.8300 -0.1884 0.6082 H 0 0 0 0 0 0 1.6275 -1.3245 -0.0253 H 0 0 0 0 0 0 1.8450 2.1306 -3.3111 H 0 0 0 0 0 0 3.5504 1.8471 -3.6455 H 0 0 0 0 0 0 2.4173 0.5036 -3.7107 H 0 0 0 0 0 0 2.6948 2.7358 0.3281 H 0 0 0 0 0 0 1.4225 4.3452 1.7066 H 0 0 0 0 0 0 -2.2415 2.2348 0.7544 H 0 0 0 0 0 0 -0.9494 0.6272 -0.6117 H 0 0 0 0 0 0 -2.7553 4.5557 3.5652 H 0 0 0 0 0 0 -0.3830 5.9874 1.3218 H 0 0 0 0 0 0 -1.5187 6.3761 2.5722 H 0 0 0 0 0 0 6.1420 -2.8436 -7.6083 H 0 0 0 0 0 0 4.7767 -2.8085 -6.4875 H 0 0 0 0 0 0 5.0948 -1.4217 -7.5440 H 0 0 0 0 0 0 -2.1918 3.9396 2.9990 N 0 3 0 0 0 0 -2.3007 2.9418 3.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 66 2 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 60 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04383610 > 9_S_8_32_11_10 > 16_R_22_15_18_17 > 19_S_21_24_18_20 > 21_S_22_19_23 > -40.7332 > 7.69822e-05 > 1 > 9_S_8_32_11_10 > 16_R_22_15_18_17 > 19_S_21_24_18_20 > 21_S_22_19_23 $$$$ ZINC04383614 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -2.7760 8.5199 2.0363 C 0 0 0 0 0 0 -2.0039 7.6020 1.1105 C 0 0 0 0 0 0 -2.4814 6.2999 0.8481 C 0 0 0 0 0 0 -1.7694 5.4401 -0.0129 C 0 0 0 0 0 0 -0.5755 5.8801 -0.6179 C 0 0 0 0 0 0 -0.1019 7.1798 -0.3554 C 0 0 0 0 0 0 -0.8092 8.0442 0.5031 C 0 0 0 0 0 0 1.3893 7.7487 -1.1683 S 0 0 0 0 0 0 1.6537 9.1514 -0.8108 O 0 0 0 0 0 0 2.4303 6.7251 -1.0189 O 0 0 0 0 0 0 0.9416 7.7493 -2.8127 N 0 0 2 0 0 0 -0.0939 8.6789 -3.2797 C 0 0 1 0 0 0 -0.5814 9.1301 -2.4140 H 0 0 0 0 0 0 0.5532 9.8008 -4.1169 C 0 0 0 0 0 0 1.6827 10.3696 -3.3947 N 0 0 0 0 0 0 2.4805 11.3329 -3.8561 C 0 0 0 0 0 0 2.2801 11.9090 -4.9225 O 0 0 0 0 0 0 3.6846 11.7071 -2.9932 C 0 0 0 0 0 0 5.0056 11.6498 -3.7837 C 0 0 1 0 0 0 4.8803 12.1589 -4.7414 H 0 0 0 0 0 0 6.1723 12.2736 -3.0271 C 0 0 0 0 0 0 7.4452 12.1652 -3.8801 C 0 0 2 0 0 0 7.4383 12.9993 -4.5842 H 0 0 0 0 0 0 7.4694 10.9495 -4.7190 N 0 0 0 0 0 0 6.4843 9.9477 -4.7070 C 0 0 0 0 0 0 6.6057 8.8438 -5.2289 O 0 0 0 0 0 0 5.3642 10.2950 -4.0236 O 0 0 0 0 0 0 8.6439 10.7637 -5.5749 C 0 0 0 0 0 0 8.6772 12.2942 -2.9862 C 0 0 0 0 0 0 9.1907 11.1700 -2.3013 C 0 0 0 0 0 0 10.3289 11.2919 -1.4800 C 0 0 0 0 0 0 10.9636 12.5448 -1.3287 C 0 0 0 0 0 0 10.4445 13.6734 -2.0026 C 0 0 0 0 0 0 9.3063 13.5470 -2.8256 C 0 0 0 0 0 0 12.1488 12.6694 -0.4828 C 0 0 0 0 0 0 13.1313 11.7720 -0.5637 N 0 0 0 0 0 0 -1.1841 7.9244 -4.0448 C 0 0 0 0 0 0 -1.1410 6.6972 -4.1545 O 0 0 0 0 0 0 -2.1500 8.7180 -4.5180 O 0 0 0 0 0 0 -3.2248 8.1385 -5.2378 C 0 0 0 0 0 0 -3.5830 9.0126 1.4934 H 0 0 0 0 0 0 -3.2127 7.9573 2.8623 H 0 0 0 0 0 0 -2.1287 9.2881 2.4606 H 0 0 0 0 0 0 -3.3968 5.9533 1.3079 H 0 0 0 0 0 0 -2.1393 4.4436 -0.2088 H 0 0 0 0 0 0 -0.0217 5.2302 -1.2800 H 0 0 0 0 0 0 -0.4303 9.0392 0.6872 H 0 0 0 0 0 0 0.7501 6.8033 -3.1496 H 0 0 0 0 0 0 0.9015 9.4125 -5.0763 H 0 0 0 0 0 0 -0.1714 10.5873 -4.3364 H 0 0 0 0 0 0 1.9036 9.9287 -2.5056 H 0 0 0 0 0 0 3.5114 12.7221 -2.6355 H 0 0 0 0 0 0 3.7379 11.0686 -2.1100 H 0 0 0 0 0 0 5.9704 13.3143 -2.7702 H 0 0 0 0 0 0 6.2973 11.7379 -2.0841 H 0 0 0 0 0 0 8.3414 10.4747 -6.5834 H 0 0 0 0 0 0 9.2407 11.6717 -5.6632 H 0 0 0 0 0 0 9.2805 9.9709 -5.1803 H 0 0 0 0 0 0 8.7093 10.2063 -2.4074 H 0 0 0 0 0 0 10.6972 10.4172 -0.9609 H 0 0 0 0 0 0 10.9222 14.6395 -1.9108 H 0 0 0 0 0 0 8.9206 14.4151 -3.3435 H 0 0 0 0 0 0 13.0643 13.8229 0.9710 H 0 0 0 0 0 0 13.0594 11.0487 -1.2683 H 0 0 0 0 0 0 13.9608 11.7962 0.0096 H 0 0 0 0 0 0 -3.7693 7.4254 -4.6173 H 0 0 0 0 0 0 -3.9213 8.9141 -5.5561 H 0 0 0 0 0 0 -2.8631 7.6199 -6.1267 H 0 0 0 0 0 0 12.2607 13.6811 0.3781 N 0 3 0 0 0 0 11.4753 14.3111 0.4795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 69 2 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 63 69 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC04383614 > 12_S_11_37_14_13 > 19_R_27_18_21_20 > 22_S_24_29_21_23 > -58.7694 > 0.000108871 > 1 > 11_S_8_12_48 > 12_S_11_37_14_13 > 19_R_27_18_21_20 > 22_S_24_29_21_23 $$$$ ZINC04383678 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 0.3051 6.8169 3.6679 C 0 0 0 0 0 0 -0.5866 7.0567 4.7754 C 0 0 0 0 0 0 -1.8396 7.5228 4.5782 C 0 0 0 0 0 0 -2.3361 7.7746 3.2080 C 0 0 0 0 0 0 -3.4641 8.2254 2.9942 O 0 0 0 0 0 0 -1.4671 7.4932 2.1889 N 0 0 0 0 0 0 -0.1516 7.0438 2.4286 C 0 0 0 0 0 0 -1.8437 7.7211 0.7838 C 0 0 0 0 0 0 -1.9524 6.4041 0.0128 C 0 0 0 0 0 0 -2.7674 5.5466 0.3448 O 0 0 0 0 0 0 -1.1340 6.2413 -1.0319 N 0 0 0 0 0 0 -0.9028 4.9939 -1.7646 C 0 0 1 0 0 0 -1.1366 4.1651 -1.0942 H 0 0 0 0 0 0 -1.8166 4.8972 -3.0133 C 0 0 0 0 0 0 -3.3187 4.7692 -2.6996 C 0 0 0 0 0 0 -4.1685 4.5059 -3.9524 C 0 0 0 0 0 0 -5.5879 4.3076 -3.6082 N 0 0 0 0 0 0 -6.5795 3.9951 -4.4564 C 0 0 0 0 0 0 -7.8208 3.8373 -3.9916 N 0 0 0 0 0 0 0.5996 4.9024 -2.1017 C 0 0 0 0 0 0 1.2950 5.9215 -2.1049 O 0 0 0 0 0 0 1.2029 3.5790 -2.4684 C 0 0 0 0 0 0 2.4310 3.3747 -2.9586 N 0 0 0 0 0 0 2.7135 2.0272 -3.1925 C 0 0 0 0 0 0 1.6703 1.1932 -2.8804 C 0 0 0 0 0 0 0.2956 2.0755 -2.2719 S 0 0 0 0 0 0 -2.7702 7.7768 5.7582 C 0 0 0 0 0 0 -2.6537 9.2197 6.2840 C 0 0 0 0 0 0 -3.4605 9.4905 7.5702 C 0 0 0 0 0 0 -4.9854 9.4277 7.3394 C 0 0 0 0 0 0 -5.7689 9.7642 8.6219 C 0 0 0 0 0 0 -3.9087 11.1674 9.4395 C 0 0 0 0 0 0 -3.0923 10.8624 8.1707 C 0 0 0 0 0 0 1.3174 6.4728 3.8342 H 0 0 0 0 0 0 -0.2342 6.8668 5.7792 H 0 0 0 0 0 0 0.4572 6.8982 1.5472 H 0 0 0 0 0 0 -1.0988 8.3718 0.3242 H 0 0 0 0 0 0 -2.7928 8.2479 0.6768 H 0 0 0 0 0 0 -0.4464 6.9618 -1.2227 H 0 0 0 0 0 0 -1.6479 5.7637 -3.6553 H 0 0 0 0 0 0 -1.5147 4.0318 -3.6051 H 0 0 0 0 0 0 -3.4644 3.9629 -1.9785 H 0 0 0 0 0 0 -3.6670 5.6826 -2.2159 H 0 0 0 0 0 0 -4.0793 5.3415 -4.6487 H 0 0 0 0 0 0 -3.8046 3.6139 -4.4651 H 0 0 0 0 0 0 -5.7801 4.4346 -2.6206 H 0 0 0 0 0 0 -7.0538 3.6022 -6.4338 H 0 0 0 0 0 0 -8.0447 3.9398 -3.0100 H 0 0 0 0 0 0 -8.5994 3.6007 -4.5936 H 0 0 0 0 0 0 3.6843 1.7517 -3.5822 H 0 0 0 0 0 0 1.6386 0.1160 -2.9661 H 0 0 0 0 0 0 -3.7948 7.5442 5.4656 H 0 0 0 0 0 0 -2.5196 7.0732 6.5531 H 0 0 0 0 0 0 -1.5992 9.4240 6.4795 H 0 0 0 0 0 0 -2.9505 9.9182 5.4992 H 0 0 0 0 0 0 -3.1894 8.7239 8.2993 H 0 0 0 0 0 0 -5.2687 10.1108 6.5364 H 0 0 0 0 0 0 -5.2748 8.4320 6.9996 H 0 0 0 0 0 0 -5.5997 8.9938 9.3769 H 0 0 0 0 0 0 -6.8407 9.7708 8.4165 H 0 0 0 0 0 0 -3.6466 10.4647 10.2330 H 0 0 0 0 0 0 -3.6667 12.1645 9.8117 H 0 0 0 0 0 0 -2.0276 10.8876 8.4119 H 0 0 0 0 0 0 -3.2485 11.6478 7.4286 H 0 0 0 0 0 0 -6.3365 3.8401 -5.7609 N 0 3 0 0 0 0 -5.4036 3.9589 -6.1308 H 0 0 0 0 0 0 -5.3612 11.0822 9.1620 N 0 3 0 0 0 0 -5.8718 11.2631 10.0164 H 0 0 0 0 0 0 -5.6039 11.7970 8.4898 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 65 2 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 67 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 67 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 47 65 1 0 0 0 65 66 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 M CHG 2 65 1 67 1 M END > ZINC04383678 > 12_S_11_20_14_13 > 68.2426 > 4.78846e-05 > 1 > 12_S_11_20_14_13 $$$$ ZINC04388330 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.8972 -2.6585 1.6155 C 0 0 0 0 0 0 3.1038 -3.0818 0.7622 C 0 0 0 0 0 0 3.3736 -2.1400 -0.4495 C 0 0 2 0 0 0 2.4899 -2.2214 -1.0830 H 0 0 0 0 0 0 4.5378 -2.5812 -1.3641 C 0 0 0 0 0 0 5.0313 -1.7770 -2.1544 O 0 0 0 0 0 0 4.9538 -3.8521 -1.2868 N 0 0 0 0 0 0 6.0322 -4.4300 -2.0802 C 0 0 0 0 0 0 5.4972 -5.0070 -3.4074 C 0 0 0 0 0 0 5.7728 -6.5153 -3.3742 C 0 0 0 0 0 0 5.9714 -6.8544 -1.8987 C 0 0 0 0 0 0 6.6575 -5.6145 -1.3291 C 0 0 0 0 0 0 3.5424 -0.7174 -0.0602 N 0 0 0 0 0 0 2.5376 0.1929 -0.5213 C 0 0 0 0 0 0 1.8210 0.9998 0.3944 C 0 0 0 0 0 0 0.8353 1.8932 -0.0651 C 0 0 0 0 0 0 0.5478 1.9886 -1.4389 C 0 0 0 0 0 0 1.2343 1.1563 -2.3607 C 0 0 0 0 0 0 2.2273 0.2727 -1.8986 C 0 0 0 0 0 0 0.9582 1.2001 -3.7086 O 0 0 0 0 0 0 -0.2565 1.8624 -4.0414 C 0 0 0 0 0 0 -0.3610 3.1761 -3.2514 C 0 0 0 0 0 0 -0.4061 2.8869 -1.8587 O 0 0 0 0 0 0 4.5902 -0.3098 0.7131 C 0 0 0 0 0 0 5.2384 -1.0805 1.4261 O 0 0 0 0 0 0 4.9513 1.1295 0.7067 C 0 0 0 0 0 0 5.2121 2.0661 -0.2656 C 0 0 0 0 0 0 5.5172 3.3641 0.3105 C 0 0 0 0 0 0 5.5138 3.3936 1.6350 N 0 0 0 0 0 0 5.1759 1.8707 2.2506 S 0 0 0 0 0 0 5.8350 4.6236 -0.4584 C 0 0 0 0 0 0 5.9126 4.7041 -1.6821 O 0 0 0 0 0 0 6.0367 5.6947 0.3042 N 0 0 0 0 0 0 5.2059 1.8201 -1.6563 N 0 0 0 0 0 0 1.6959 -3.3941 2.3947 H 0 0 0 0 0 0 2.0721 -1.7025 2.1095 H 0 0 0 0 0 0 0.9960 -2.5620 1.0090 H 0 0 0 0 0 0 2.8957 -4.0857 0.3906 H 0 0 0 0 0 0 3.9833 -3.1868 1.3974 H 0 0 0 0 0 0 4.5089 -4.4496 -0.6090 H 0 0 0 0 0 0 6.7972 -3.6723 -2.2670 H 0 0 0 0 0 0 4.4274 -4.8228 -3.5182 H 0 0 0 0 0 0 5.9835 -4.5405 -4.2653 H 0 0 0 0 0 0 6.6909 -6.7295 -3.9233 H 0 0 0 0 0 0 4.9729 -7.0970 -3.8338 H 0 0 0 0 0 0 6.5554 -7.7637 -1.7513 H 0 0 0 0 0 0 5.0030 -6.9976 -1.4174 H 0 0 0 0 0 0 7.7234 -5.6602 -1.5593 H 0 0 0 0 0 0 6.5706 -5.5411 -0.2440 H 0 0 0 0 0 0 2.0251 0.9451 1.4540 H 0 0 0 0 0 0 0.3023 2.5178 0.6361 H 0 0 0 0 0 0 2.7617 -0.3322 -2.6169 H 0 0 0 0 0 0 -0.2670 2.0614 -5.1131 H 0 0 0 0 0 0 -1.1044 1.2111 -3.8247 H 0 0 0 0 0 0 0.4866 3.8282 -3.4682 H 0 0 0 0 0 0 -1.2654 3.7171 -3.5297 H 0 0 0 0 0 0 5.9647 5.5477 1.3011 H 0 0 0 0 0 0 6.2566 6.5792 -0.1174 H 0 0 0 0 0 0 5.1923 0.8840 -2.0462 H 0 0 0 0 0 0 5.4774 2.5627 -2.2947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC04388330 > 3_R_13_5_2_4 > 77.646 > 0.000107262 > 1 > 3_R_13_5_2_4 $$$$ ZINC04388344 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.0217 1.5048 -3.2942 C 0 0 0 0 0 0 7.3682 0.8563 -4.5265 C 0 0 0 0 0 0 8.4358 0.5172 -5.5782 C 0 0 0 0 0 0 6.5406 -0.3944 -4.1666 C 0 0 0 0 0 0 5.2914 -0.0952 -3.3210 C 0 0 0 0 0 0 4.5297 -1.3123 -3.0816 N 0 0 0 0 0 0 3.4064 -1.3662 -2.3535 C 0 0 0 0 0 0 2.9209 -0.3610 -1.8375 O 0 0 0 0 0 0 2.7076 -2.7337 -2.1974 C 0 0 1 0 0 0 2.0218 -2.7277 -3.0450 H 0 0 0 0 0 0 3.6099 -3.9179 -2.4289 C 0 0 0 0 0 0 3.5291 -4.9976 -3.2651 C 0 0 0 0 0 0 4.6866 -5.7870 -3.0203 C 0 0 0 0 0 0 5.3896 -5.1354 -2.0479 C 0 0 0 0 0 0 4.7464 -3.9963 -1.6758 O 0 0 0 0 0 0 1.9725 -2.8593 -0.9170 N 0 0 0 0 0 0 2.8013 -2.7908 0.3151 C 0 0 0 0 0 0 2.2135 -2.0750 1.5274 C 0 0 0 0 0 0 1.6719 -0.7773 1.3983 C 0 0 0 0 0 0 1.1114 -0.1288 2.5160 C 0 0 0 0 0 0 1.0986 -0.7677 3.7694 C 0 0 0 0 0 0 1.6531 -2.0535 3.9073 C 0 0 0 0 0 0 2.2146 -2.7044 2.7915 C 0 0 0 0 0 0 0.5609 -0.1455 4.8445 F 0 0 0 0 0 0 0.6223 -3.0298 -0.9486 C 0 0 0 0 0 0 -0.0488 -2.8498 -1.9675 O 0 0 0 0 0 0 -0.0822 -3.5211 0.2600 C 0 0 0 0 0 0 -1.1173 -3.0520 1.0318 C 0 0 0 0 0 0 -1.4302 -3.9624 2.1192 C 0 0 0 0 0 0 -0.7006 -5.0684 2.1411 N 0 0 0 0 0 0 0.3697 -5.0834 0.8512 S 0 0 0 0 0 0 -2.4891 -3.7493 3.1722 C 0 0 0 0 0 0 -3.3195 -2.8438 3.1632 O 0 0 0 0 0 0 -2.4675 -4.6394 4.1604 N 0 0 0 0 0 0 -1.7927 -1.8299 0.8262 N 0 0 0 0 0 0 8.6762 0.8044 -2.7741 H 0 0 0 0 0 0 8.6238 2.3685 -3.5789 H 0 0 0 0 0 0 7.2788 1.8600 -2.5802 H 0 0 0 0 0 0 6.6958 1.5902 -4.9743 H 0 0 0 0 0 0 7.9851 0.1084 -6.4833 H 0 0 0 0 0 0 8.9984 1.4048 -5.8698 H 0 0 0 0 0 0 9.1484 -0.2172 -5.2009 H 0 0 0 0 0 0 7.1746 -1.1154 -3.6481 H 0 0 0 0 0 0 6.2214 -0.8798 -5.0903 H 0 0 0 0 0 0 4.6551 0.6334 -3.8268 H 0 0 0 0 0 0 5.5693 0.3387 -2.3593 H 0 0 0 0 0 0 4.8885 -2.1832 -3.4454 H 0 0 0 0 0 0 2.7307 -5.1964 -3.9667 H 0 0 0 0 0 0 4.9678 -6.7175 -3.4929 H 0 0 0 0 0 0 6.3180 -5.3343 -1.5306 H 0 0 0 0 0 0 3.7601 -2.3107 0.1210 H 0 0 0 0 0 0 3.0551 -3.8142 0.5929 H 0 0 0 0 0 0 1.6695 -0.2766 0.4402 H 0 0 0 0 0 0 0.6836 0.8571 2.4125 H 0 0 0 0 0 0 1.6431 -2.5371 4.8724 H 0 0 0 0 0 0 2.6298 -3.6943 2.9116 H 0 0 0 0 0 0 -1.7688 -5.3649 4.0909 H 0 0 0 0 0 0 -3.1335 -4.5727 4.9094 H 0 0 0 0 0 0 -1.7771 -1.3886 -0.0837 H 0 0 0 0 0 0 -2.6194 -1.6426 1.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04388344 > 9_R_16_7_11_10 > 29.7824 > 8.7669e-05 > 1 > 9_R_16_7_11_10 $$$$ ZINC04388837 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.1267 4.5842 3.8797 C 0 0 0 0 0 0 0.1910 5.3890 3.7823 C 0 0 1 0 0 0 0.8477 5.0061 4.5664 H 0 0 0 0 0 0 0.8124 5.0833 2.4087 C 0 0 0 0 0 0 0.4460 5.7052 1.4133 O 0 0 0 0 0 0 1.7339 4.1188 2.3582 N 0 0 0 0 0 0 2.4214 3.7156 1.1430 C 0 0 0 0 0 0 3.2048 2.4333 1.3528 C 0 0 0 0 0 0 2.5594 1.2795 1.8432 C 0 0 0 0 0 0 3.2887 0.0919 2.0431 C 0 0 0 0 0 0 4.6673 0.0339 1.7587 C 0 0 0 0 0 0 5.3113 1.1952 1.2636 C 0 0 0 0 0 0 4.5831 2.3844 1.0622 C 0 0 0 0 0 0 5.3000 -1.1684 1.9857 O 0 0 0 0 0 0 6.6892 -1.2575 1.7053 C 0 0 0 0 0 0 0.0459 6.8667 3.9366 N 0 0 0 0 0 0 -1.3108 7.4657 3.8169 C 0 0 0 0 0 0 -1.5311 8.8124 4.4403 C 0 0 0 0 0 0 -1.3685 9.3098 5.7045 C 0 0 0 0 0 0 -1.7279 10.6845 5.6437 C 0 0 0 0 0 0 -2.0939 10.9217 4.3497 C 0 0 0 0 0 0 -1.9845 9.7885 3.6054 O 0 0 0 0 0 0 1.2020 7.5681 4.1291 C 0 0 0 0 0 0 2.2087 7.0394 4.6104 O 0 0 0 0 0 0 1.3110 8.9719 3.6630 C 0 0 0 0 0 0 1.7427 10.1461 4.2307 C 0 0 0 0 0 0 1.6637 11.2540 3.2949 C 0 0 0 0 0 0 1.2410 10.9262 2.0833 N 0 0 0 0 0 0 0.9259 9.2811 2.0032 S 0 0 0 0 0 0 2.0279 12.6877 3.5888 C 0 0 0 0 0 0 2.5310 13.0869 4.6367 O 0 0 0 0 0 0 1.7575 13.5350 2.5997 N 0 0 0 0 0 0 2.1955 10.2844 5.5613 N 0 0 0 0 0 0 -0.9339 3.5160 3.7709 H 0 0 0 0 0 0 -1.6057 4.7143 4.8504 H 0 0 0 0 0 0 -1.8376 4.8548 3.0969 H 0 0 0 0 0 0 2.0139 3.6651 3.2141 H 0 0 0 0 0 0 3.0825 4.5221 0.8211 H 0 0 0 0 0 0 1.7001 3.5574 0.3388 H 0 0 0 0 0 0 1.5015 1.2990 2.0619 H 0 0 0 0 0 0 2.7874 -0.7888 2.4174 H 0 0 0 0 0 0 6.3649 1.2006 1.0305 H 0 0 0 0 0 0 5.0919 3.2602 0.6858 H 0 0 0 0 0 0 7.2648 -0.5619 2.3174 H 0 0 0 0 0 0 7.0384 -2.2642 1.9343 H 0 0 0 0 0 0 6.8958 -1.0690 0.6509 H 0 0 0 0 0 0 -1.5546 7.5125 2.7545 H 0 0 0 0 0 0 -2.0669 6.8276 4.2649 H 0 0 0 0 0 0 -1.0135 8.7597 6.5639 H 0 0 0 0 0 0 -1.7113 11.4098 6.4441 H 0 0 0 0 0 0 -2.4357 11.7951 3.8133 H 0 0 0 0 0 0 1.3596 13.1253 1.7660 H 0 0 0 0 0 0 1.9687 14.5118 2.6983 H 0 0 0 0 0 0 2.5950 9.4798 6.0257 H 0 0 0 0 0 0 2.6118 11.1757 5.8164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC04388837 > 2_S_16_4_1_3 > 21.074 > 0.00013929 > 1 > 2_S_16_4_1_3 $$$$ ZINC04392031 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -1.2138 2.7231 0.7222 C 0 0 0 0 0 0 -0.8859 1.3814 0.2202 N 0 0 0 0 0 0 -1.9902 0.3975 0.1937 C 0 0 0 0 0 0 -3.0679 0.7432 -0.8542 C 0 0 0 0 0 0 -4.4089 0.4458 -0.1803 C 0 0 0 0 0 0 -4.1658 0.7195 1.3020 C 0 0 0 0 0 0 -2.7248 0.2631 1.5459 C 0 0 0 0 0 0 0.3541 1.0538 -0.2247 C 0 0 0 0 0 0 0.6250 -0.0539 -0.6941 O 0 0 0 0 0 0 1.5261 2.0409 -0.0920 C 0 0 2 0 0 0 1.3023 2.8021 0.6512 H 0 0 0 0 0 0 1.7947 2.7318 -1.4481 C 0 0 0 0 0 0 2.9693 3.7025 -1.4456 C 0 0 0 0 0 0 3.0912 4.6932 -0.4467 C 0 0 0 0 0 0 4.1910 5.5724 -0.4480 C 0 0 0 0 0 0 5.1782 5.4824 -1.4540 C 0 0 0 0 0 0 5.0423 4.5075 -2.4649 C 0 0 0 0 0 0 3.9479 3.6207 -2.4591 C 0 0 0 0 0 0 6.3570 6.3964 -1.4417 C 0 0 0 0 0 0 6.7744 6.9046 -2.5555 N 0 0 0 0 0 0 7.9307 7.5957 -2.3993 N 0 0 0 0 0 0 6.9180 6.6183 -0.1999 N 0 0 0 0 0 0 2.7317 1.3353 0.3505 N 0 0 1 0 0 0 3.1382 1.3448 2.0130 S 0 0 0 0 0 0 4.3746 0.5641 2.1464 O 0 0 0 0 0 0 3.0685 2.7419 2.4676 O 0 0 0 0 0 0 1.8076 0.4206 2.7805 C 0 0 0 0 0 0 1.0227 1.0254 3.7783 C 0 0 0 0 0 0 -0.0405 0.3064 4.3564 C 0 0 0 0 0 0 -0.3308 -1.0094 3.9313 C 0 0 0 0 0 0 0.4549 -1.6091 2.9153 C 0 0 0 0 0 0 1.5318 -0.8903 2.3519 C 0 0 0 0 0 0 0.1686 -3.0161 2.4161 C 0 0 0 0 0 0 0.3932 -4.0894 3.4926 C 0 0 0 0 0 0 -0.7748 -4.2338 4.4808 C 0 0 0 0 0 0 -1.0179 -3.0008 5.3656 C 0 0 0 0 0 0 -1.4804 -1.7590 4.5872 C 0 0 0 0 0 0 -0.8613 3.5008 0.0436 H 0 0 0 0 0 0 -2.2862 2.8764 0.8327 H 0 0 0 0 0 0 -0.7640 2.8839 1.7030 H 0 0 0 0 0 0 -1.6172 -0.6019 -0.0410 H 0 0 0 0 0 0 -3.0321 1.7979 -1.1288 H 0 0 0 0 0 0 -2.9386 0.1737 -1.7756 H 0 0 0 0 0 0 -4.6634 -0.6060 -0.3206 H 0 0 0 0 0 0 -5.2263 1.0404 -0.5900 H 0 0 0 0 0 0 -4.8809 0.2048 1.9450 H 0 0 0 0 0 0 -4.2590 1.7878 1.4998 H 0 0 0 0 0 0 -2.7281 -0.7867 1.8409 H 0 0 0 0 0 0 -2.2526 0.8104 2.3624 H 0 0 0 0 0 0 1.9589 1.9753 -2.2176 H 0 0 0 0 0 0 0.9102 3.2875 -1.7617 H 0 0 0 0 0 0 2.3560 4.7810 0.3390 H 0 0 0 0 0 0 4.2679 6.3222 0.3249 H 0 0 0 0 0 0 5.7906 4.4335 -3.2412 H 0 0 0 0 0 0 3.8724 2.8740 -3.2360 H 0 0 0 0 0 0 8.5416 7.1846 -1.7018 H 0 0 0 0 0 0 8.3570 7.8913 -3.2714 H 0 0 0 0 0 0 6.5428 6.2015 0.6368 H 0 0 0 0 0 0 7.4560 7.4542 -0.0452 H 0 0 0 0 0 0 2.7632 0.3911 -0.0343 H 0 0 0 0 0 0 1.2442 2.0327 4.0996 H 0 0 0 0 0 0 -0.6310 0.7731 5.1317 H 0 0 0 0 0 0 2.1476 -1.3279 1.5797 H 0 0 0 0 0 0 -0.8472 -3.0653 2.0222 H 0 0 0 0 0 0 0.8212 -3.2272 1.5679 H 0 0 0 0 0 0 1.3309 -3.9077 4.0200 H 0 0 0 0 0 0 0.5156 -5.0499 2.9907 H 0 0 0 0 0 0 -0.5742 -5.0885 5.1281 H 0 0 0 0 0 0 -1.6874 -4.4828 3.9375 H 0 0 0 0 0 0 -0.1353 -2.7686 5.9635 H 0 0 0 0 0 0 -1.8003 -3.2626 6.0789 H 0 0 0 0 0 0 -1.9924 -1.0854 5.2754 H 0 0 0 0 0 0 -2.2221 -2.0303 3.8357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 37 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 M END > ZINC04392031 > 10_S_23_8_12_11 > -23.3329 > 9.63048e-05 > 1 > 10_S_23_8_12_11 > 23_S_24_10_60 $$$$ ZINC04393950 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.5172 7.5849 0.5073 C 0 0 0 0 0 0 6.2879 7.8192 1.6612 C 0 0 0 0 0 0 6.0009 7.1191 2.8471 C 0 0 0 0 0 0 4.9175 6.2221 2.8939 C 0 0 0 0 0 0 4.1691 5.9627 1.7313 C 0 0 0 0 0 0 4.4770 6.6261 0.5226 C 0 0 0 0 0 0 3.7023 6.3132 -0.7092 C 0 0 0 0 0 0 2.2349 6.5365 -0.7207 C 0 0 0 0 0 0 1.6367 6.8869 0.2970 O 0 0 0 0 0 0 1.5207 6.2869 -1.9904 C 0 0 0 0 0 0 0.1252 6.4824 -2.0995 C 0 0 0 0 0 0 -0.5318 6.2331 -3.3209 C 0 0 0 0 0 0 0.2056 5.7868 -4.4349 C 0 0 0 0 0 0 1.5957 5.5938 -4.3257 C 0 0 0 0 0 0 2.2565 5.8436 -3.1067 C 0 0 0 0 0 0 3.6114 5.6453 -3.0358 O 0 0 0 0 0 0 4.2902 5.8980 -1.8676 C 0 0 0 0 0 0 5.7457 5.6830 -1.9793 C 0 0 0 0 0 0 6.4680 6.5702 -2.4285 O 0 0 0 0 0 0 6.3406 4.3949 -1.4909 C 0 0 0 0 0 0 5.5921 3.3953 -0.8211 C 0 0 0 0 0 0 6.1968 2.1749 -0.4468 C 0 0 0 0 0 0 7.5569 1.9331 -0.7483 C 0 0 0 0 0 0 8.3010 2.9224 -1.4139 C 0 0 0 0 0 0 7.7042 4.1443 -1.7685 C 0 0 0 0 0 0 8.1973 0.7550 -0.4550 O 0 0 0 0 0 0 8.1115 0.2461 0.8683 C 0 0 0 0 0 0 9.0715 1.0504 1.7762 C 0 0 0 0 0 0 7.7485 2.4248 3.3648 C 0 0 0 0 0 0 7.1428 3.8181 3.6389 C 0 0 0 0 0 0 8.9764 4.8732 2.3642 C 0 0 0 0 0 0 9.5839 3.4726 2.0914 C 0 0 0 0 0 0 -0.4118 5.5363 -5.6235 O 0 0 0 0 0 0 6.8037 7.2646 3.9397 O 0 0 0 0 0 0 5.7389 8.1405 -0.3955 H 0 0 0 0 0 0 7.0944 8.5392 1.6172 H 0 0 0 0 0 0 4.6493 5.7267 3.8167 H 0 0 0 0 0 0 3.3375 5.2715 1.7752 H 0 0 0 0 0 0 -0.4475 6.8265 -1.2489 H 0 0 0 0 0 0 -1.5993 6.3876 -3.3912 H 0 0 0 0 0 0 2.1554 5.2552 -5.1860 H 0 0 0 0 0 0 4.5356 3.5310 -0.6328 H 0 0 0 0 0 0 5.5819 1.4062 0.0014 H 0 0 0 0 0 0 9.3290 2.7330 -1.6947 H 0 0 0 0 0 0 8.2910 4.8725 -2.3158 H 0 0 0 0 0 0 7.0911 0.2263 1.2520 H 0 0 0 0 0 0 8.4405 -0.7935 0.8304 H 0 0 0 0 0 0 9.2737 0.4895 2.6911 H 0 0 0 0 0 0 10.0324 1.1216 1.2614 H 0 0 0 0 0 0 6.9465 1.6853 3.3108 H 0 0 0 0 0 0 8.3834 2.1263 4.2026 H 0 0 0 0 0 0 6.6283 3.8341 4.6021 H 0 0 0 0 0 0 6.3883 4.0262 2.8799 H 0 0 0 0 0 0 9.7657 5.6246 2.4351 H 0 0 0 0 0 0 8.3420 5.1766 1.5277 H 0 0 0 0 0 0 10.3517 3.2425 2.8337 H 0 0 0 0 0 0 10.0883 3.4830 1.1220 H 0 0 0 0 0 0 -1.3357 5.7385 -5.6428 H 0 0 0 0 0 0 6.7559 8.1638 4.2653 H 0 0 0 0 0 0 8.5414 2.4058 2.1025 N 0 3 0 0 0 0 7.9221 2.6183 1.3250 H 0 0 0 0 0 0 8.1701 4.8878 3.6097 N 0 3 0 0 0 0 8.7724 4.8228 4.4211 H 0 0 0 0 0 0 7.6901 5.7949 3.6898 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 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 28 60 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 60 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 62 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 60 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 2 60 1 62 1 M END > ZINC04393950 > 119.524 > 0.000108457 > 1 $$$$ ZINC04400044 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.1285 1.1141 2.1007 C 0 0 0 0 0 0 1.7462 0.3994 0.9493 C 0 0 0 0 0 0 0.4369 0.5228 0.4460 C 0 0 0 0 0 0 -0.4971 1.3573 1.0966 C 0 0 0 0 0 0 -0.1092 2.0748 2.2479 C 0 0 0 0 0 0 1.2014 1.9528 2.7488 C 0 0 0 0 0 0 -1.9184 1.4702 0.5737 C 0 0 0 0 0 0 -2.8691 0.8784 1.5053 N 0 0 0 0 0 0 -3.0214 -0.4219 1.8338 C 0 0 0 0 0 0 -3.9816 -0.6255 2.7385 N 0 0 0 0 0 0 -4.4964 0.6170 3.0237 N 0 0 0 0 0 0 -3.8010 1.4747 2.2754 C 0 0 0 0 0 0 -4.0489 3.2227 2.2763 S 0 0 0 0 0 0 -5.3017 3.3400 3.6015 C 0 0 0 0 0 0 -5.7473 4.7667 3.9199 C 0 0 0 0 0 0 -6.5717 4.9849 4.7972 O 0 0 0 0 0 0 -5.2173 5.7638 3.2206 N 0 0 0 0 0 0 -2.2233 -1.5120 1.2904 C 0 0 0 0 0 0 -2.3664 -1.8979 -0.0604 C 0 0 0 0 0 0 -1.5646 -2.9311 -0.5866 C 0 0 0 0 0 0 -0.6301 -3.5809 0.2439 C 0 0 0 0 0 0 -0.4813 -3.1995 1.5916 C 0 0 0 0 0 0 -1.2866 -2.1690 2.1167 C 0 0 0 0 0 0 0.4031 -4.8807 -0.4305 S 0 0 0 0 0 0 0.4753 -4.6995 -1.8876 O 0 0 0 0 0 0 1.6290 -4.9605 0.3766 O 0 0 0 0 0 0 -0.4964 -6.3283 -0.1393 N 0 0 0 0 0 0 -0.5706 -6.8698 1.2292 C 0 0 0 0 0 0 -1.9223 -6.5317 1.8862 C 0 0 0 0 0 0 -2.9931 -6.9505 1.0496 O 0 0 0 0 0 0 -2.9790 -6.2916 -0.2102 C 0 0 0 0 0 0 -1.6793 -6.6232 -0.9665 C 0 0 0 0 0 0 3.1336 1.0190 2.4862 H 0 0 0 0 0 0 2.4578 -0.2453 0.4530 H 0 0 0 0 0 0 0.1550 -0.0361 -0.4348 H 0 0 0 0 0 0 -0.8156 2.7168 2.7550 H 0 0 0 0 0 0 1.4958 2.5011 3.6322 H 0 0 0 0 0 0 -2.1567 2.5192 0.4014 H 0 0 0 0 0 0 -2.0152 0.9708 -0.3904 H 0 0 0 0 0 0 -6.1825 2.7610 3.3208 H 0 0 0 0 0 0 -4.9050 2.8951 4.5150 H 0 0 0 0 0 0 -4.5400 5.5482 2.5048 H 0 0 0 0 0 0 -5.5069 6.7060 3.4259 H 0 0 0 0 0 0 -3.0871 -1.3987 -0.6921 H 0 0 0 0 0 0 -1.6569 -3.2292 -1.6212 H 0 0 0 0 0 0 0.2514 -3.6959 2.2115 H 0 0 0 0 0 0 -1.1761 -1.8665 3.1488 H 0 0 0 0 0 0 -0.4543 -7.9527 1.1776 H 0 0 0 0 0 0 0.2581 -6.5007 1.8343 H 0 0 0 0 0 0 -2.0091 -5.4653 2.0935 H 0 0 0 0 0 0 -2.0066 -7.0423 2.8459 H 0 0 0 0 0 0 -3.0946 -5.2170 -0.0688 H 0 0 0 0 0 0 -3.8408 -6.6239 -0.7894 H 0 0 0 0 0 0 -1.6316 -6.0828 -1.9124 H 0 0 0 0 0 0 -1.6675 -7.6841 -1.2182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC04400044 > -31.3885 > 9.89859e-05 > 1 $$$$ ZINC04400050 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.2438 5.8451 -1.2516 C 0 0 0 0 0 0 3.0086 5.3652 0.0022 C 0 0 0 0 0 0 2.2691 5.8306 1.2764 C 0 0 0 0 0 0 4.4470 5.9317 -0.0090 C 0 0 0 0 0 0 4.4823 7.3861 -0.0010 N 0 0 0 0 0 0 5.6605 8.1158 -0.0084 C 0 0 0 0 0 0 6.8645 7.6371 -0.0228 N 0 0 0 0 0 0 8.0093 8.8576 -0.0271 S 0 0 0 0 0 0 8.7479 8.8864 1.2441 O 0 0 0 0 0 0 8.7231 8.9006 -1.3120 O 0 0 0 0 0 0 6.8349 10.1604 -0.0084 C 0 0 0 0 0 0 5.5681 9.5999 0.0007 C 0 0 0 0 0 0 4.4293 10.4317 0.0164 C 0 0 0 0 0 0 4.6228 11.8341 0.0224 C 0 0 0 0 0 0 5.9278 12.3881 0.0128 C 0 0 0 0 0 0 7.0624 11.5452 -0.0030 C 0 0 0 0 0 0 3.1171 3.8201 -0.0078 C 0 0 0 0 0 0 1.8111 3.1716 0.0016 N 0 0 0 0 0 0 1.6425 1.8469 -0.0043 C 0 0 0 0 0 0 2.5870 1.0598 -0.0183 O 0 0 0 0 0 0 0.2001 1.3406 0.0073 C 0 0 0 0 0 0 0.1726 -0.1223 -0.0005 N 0 0 0 0 0 0 0.0570 -0.8585 -1.1299 C 0 0 0 0 0 0 0.0094 -0.4627 -2.2946 O 0 0 0 0 0 0 -0.0607 -2.2724 -0.6956 C 0 0 0 0 0 0 -0.1791 -3.4504 -1.4514 C 0 0 0 0 0 0 -0.2826 -4.6653 -0.7307 C 0 0 0 0 0 0 -0.2683 -4.6729 0.6903 C 0 0 0 0 0 0 -0.1501 -3.4657 1.4217 C 0 0 0 0 0 0 -0.0466 -2.2797 0.6763 C 0 0 0 0 0 0 0.0798 -0.8705 1.1232 C 0 0 0 0 0 0 0.0556 -0.4872 2.2928 O 0 0 0 0 0 0 1.2291 5.4489 -1.2899 H 0 0 0 0 0 0 2.1581 6.9305 -1.2936 H 0 0 0 0 0 0 2.7497 5.5247 -2.1637 H 0 0 0 0 0 0 2.7931 5.4998 2.1745 H 0 0 0 0 0 0 2.1844 6.9154 1.3326 H 0 0 0 0 0 0 1.2553 5.4339 1.3304 H 0 0 0 0 0 0 5.0032 5.5652 0.8564 H 0 0 0 0 0 0 4.9858 5.5751 -0.8894 H 0 0 0 0 0 0 3.5754 7.8241 0.0103 H 0 0 0 0 0 0 3.4317 10.0200 0.0238 H 0 0 0 0 0 0 3.7656 12.4931 0.0343 H 0 0 0 0 0 0 6.0578 13.4613 0.0175 H 0 0 0 0 0 0 8.0702 11.9343 -0.0106 H 0 0 0 0 0 0 3.6869 3.4742 0.8576 H 0 0 0 0 0 0 3.6693 3.4843 -0.8884 H 0 0 0 0 0 0 0.9972 3.7641 0.0132 H 0 0 0 0 0 0 -0.3272 1.7380 -0.8615 H 0 0 0 0 0 0 -0.3098 1.7284 0.8908 H 0 0 0 0 0 0 -0.1884 -3.4234 -2.5322 H 0 0 0 0 0 0 -0.3730 -5.5984 -1.2686 H 0 0 0 0 0 0 -0.3480 -5.6117 1.2199 H 0 0 0 0 0 0 -0.1377 -3.4502 2.5027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC04400050 > -4.00596 > 0.000111644 > 1 $$$$ ZINC04411389 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.0733 2.7836 0.8869 C 0 0 0 0 0 0 -1.7822 2.0192 1.1811 C 0 0 0 0 0 0 -0.7043 2.9320 1.0625 O 0 0 0 0 0 0 0.5847 2.4549 1.1745 C 0 0 0 0 0 0 0.8997 1.1333 1.5768 C 0 0 0 0 0 0 2.2400 0.7127 1.6641 C 0 0 0 0 0 0 3.2809 1.6046 1.3518 C 0 0 0 0 0 0 2.9812 2.9186 0.9519 C 0 0 0 0 0 0 1.6387 3.3512 0.8662 C 0 0 0 0 0 0 1.3330 4.6878 0.4491 N 0 0 0 0 0 0 1.3638 4.9866 -0.9984 C 0 0 2 0 0 0 1.0405 6.0130 -1.1749 H 0 0 0 0 0 0 0.4053 4.1255 -1.7867 C 0 0 0 0 0 0 -0.8573 4.3486 -2.2642 C 0 0 0 0 0 0 -1.2704 3.1453 -2.9001 C 0 0 0 0 0 0 -0.2325 2.2694 -2.7605 C 0 0 0 0 0 0 0.7957 2.8503 -2.0869 O 0 0 0 0 0 0 2.8066 5.0425 -1.5357 C 0 0 0 0 0 0 3.6672 5.6561 -0.9037 O 0 0 0 0 0 0 3.0756 4.4388 -2.7014 N 0 0 0 0 0 0 4.3739 4.3941 -3.3606 C 0 0 0 0 0 0 4.5166 5.5467 -4.3756 C 0 0 0 0 0 0 4.6310 4.9005 -5.7622 C 0 0 0 0 0 0 4.0822 3.4853 -5.5944 C 0 0 0 0 0 0 4.4960 3.0992 -4.1761 C 0 0 0 0 0 0 0.7713 5.5779 1.3064 C 0 0 0 0 0 0 0.1059 6.5487 0.9309 O 0 0 0 0 0 0 0.9112 5.3297 2.7620 C 0 0 0 0 0 0 1.9607 5.1522 3.6324 C 0 0 0 0 0 0 1.4942 4.9145 4.9876 C 0 0 0 0 0 0 0.1774 4.9358 5.1310 N 0 0 0 0 0 0 -0.5622 5.2568 3.6603 S 0 0 0 0 0 0 2.3662 4.6670 6.1943 C 0 0 0 0 0 0 3.5952 4.6686 6.1898 O 0 0 0 0 0 0 1.6934 4.4370 7.3186 N 0 0 0 0 0 0 3.3300 5.2042 3.2871 N 0 0 0 0 0 0 -3.2067 3.6065 1.5895 H 0 0 0 0 0 0 -3.0541 3.2031 -0.1192 H 0 0 0 0 0 0 -3.9421 2.1301 0.9635 H 0 0 0 0 0 0 -1.6694 1.1987 0.4706 H 0 0 0 0 0 0 -1.8199 1.6032 2.1889 H 0 0 0 0 0 0 0.1293 0.4214 1.8283 H 0 0 0 0 0 0 2.4703 -0.2955 1.9760 H 0 0 0 0 0 0 4.3106 1.2859 1.4261 H 0 0 0 0 0 0 3.7919 3.5982 0.7326 H 0 0 0 0 0 0 -1.4188 5.2659 -2.1548 H 0 0 0 0 0 0 -2.2126 2.9429 -3.3887 H 0 0 0 0 0 0 -0.0682 1.2438 -3.0593 H 0 0 0 0 0 0 2.3131 3.9266 -3.1240 H 0 0 0 0 0 0 5.1697 4.4332 -2.6130 H 0 0 0 0 0 0 3.6559 6.2165 -4.3405 H 0 0 0 0 0 0 5.3946 6.1565 -4.1583 H 0 0 0 0 0 0 5.6808 4.8512 -6.0553 H 0 0 0 0 0 0 4.1024 5.4652 -6.5311 H 0 0 0 0 0 0 4.4630 2.7942 -6.3473 H 0 0 0 0 0 0 2.9940 3.4979 -5.6722 H 0 0 0 0 0 0 5.5386 2.7770 -4.1831 H 0 0 0 0 0 0 3.9094 2.2721 -3.7729 H 0 0 0 0 0 0 0.6861 4.4615 7.2420 H 0 0 0 0 0 0 2.1864 4.2651 8.1763 H 0 0 0 0 0 0 3.6599 5.5603 2.3999 H 0 0 0 0 0 0 4.0257 5.1295 4.0246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC04411389 > 11_R_10_18_13_12 > 56.1931 > 7.3704e-05 > 1 > 11_R_10_18_13_12 $$$$ ZINC04464188 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.1272 -2.9226 1.6612 C 0 0 0 0 0 0 -1.1739 -1.4070 1.5576 C 0 0 0 0 0 0 -0.2083 -0.6558 2.2672 C 0 0 0 0 0 0 -0.2099 0.7512 2.2113 C 0 0 0 0 0 0 -1.1828 1.4052 1.4313 C 0 0 0 0 0 0 -2.1534 0.6810 0.7144 C 0 0 0 0 0 0 -2.1488 -0.7269 0.7743 C 0 0 0 0 0 0 -3.4465 -1.5859 -0.1382 S 0 0 0 0 0 0 -4.1546 -0.6235 -0.9948 O 0 0 0 0 0 0 -2.8993 -2.8272 -0.7021 O 0 0 0 0 0 0 -4.5354 -2.0507 1.1091 N 0 0 2 0 0 0 -5.3137 -1.0446 1.8368 C 0 0 0 0 0 0 -6.7810 -1.4878 1.8955 C 0 0 0 0 0 0 -4.7189 -0.8189 3.2348 C 0 0 0 0 0 0 -1.2025 2.8762 1.3881 C 0 0 0 0 0 0 -0.0516 3.7156 0.9638 C 0 0 0 0 0 0 1.0701 3.1385 0.3227 C 0 0 0 0 0 0 2.1043 3.9502 -0.1771 C 0 0 0 0 0 0 2.0093 5.3479 -0.0695 C 0 0 0 0 0 0 0.8939 5.9314 0.5597 C 0 0 0 0 0 0 -0.1274 5.1270 1.1242 C 0 0 0 0 0 0 -1.3611 5.6789 1.8138 C 0 0 0 0 0 0 -1.5012 6.8380 2.3809 N 0 0 0 0 0 0 -0.4327 7.6994 2.6300 C 0 0 0 0 0 0 0.6316 7.3298 3.4818 C 0 0 0 0 0 0 1.6894 8.2247 3.7322 C 0 0 0 0 0 0 1.6908 9.5148 3.1464 C 0 0 0 0 0 0 0.6120 9.8854 2.3196 C 0 0 0 0 0 0 -0.4454 8.9908 2.0683 C 0 0 0 0 0 0 2.6833 10.4511 3.3338 O 0 0 0 0 0 0 3.7979 10.0934 4.1516 C 0 0 0 0 0 0 4.7793 11.2660 4.2099 C 0 0 0 0 0 0 5.8345 11.1808 4.8260 O 0 0 0 0 0 0 4.4431 12.3785 3.5679 N 0 0 0 0 0 0 -2.4268 4.7844 1.7977 N 0 0 0 0 0 0 -3.3137 5.1578 2.1043 H 0 0 0 0 0 0 -2.3174 3.4424 1.7301 N 0 0 0 0 0 0 -0.7792 -3.3558 0.7226 H 0 0 0 0 0 0 -0.4462 -3.2481 2.4480 H 0 0 0 0 0 0 -2.1094 -3.3353 1.8883 H 0 0 0 0 0 0 0.5401 -1.1563 2.8654 H 0 0 0 0 0 0 0.5249 1.3176 2.7669 H 0 0 0 0 0 0 -2.9022 1.1956 0.1288 H 0 0 0 0 0 0 -4.1616 -2.8096 1.6730 H 0 0 0 0 0 0 -5.2725 -0.1033 1.2846 H 0 0 0 0 0 0 -7.3973 -0.7418 2.3983 H 0 0 0 0 0 0 -7.1872 -1.6226 0.8920 H 0 0 0 0 0 0 -6.8970 -2.4310 2.4302 H 0 0 0 0 0 0 -3.6879 -0.4684 3.1835 H 0 0 0 0 0 0 -5.2863 -0.0625 3.7785 H 0 0 0 0 0 0 -4.7342 -1.7313 3.8317 H 0 0 0 0 0 0 1.1369 2.0701 0.1802 H 0 0 0 0 0 0 2.9548 3.5023 -0.6710 H 0 0 0 0 0 0 2.7859 5.9773 -0.4803 H 0 0 0 0 0 0 0.8390 7.0075 0.5928 H 0 0 0 0 0 0 0.6422 6.3528 3.9425 H 0 0 0 0 0 0 2.4850 7.8941 4.3817 H 0 0 0 0 0 0 0.5925 10.8686 1.8740 H 0 0 0 0 0 0 -1.2662 9.2960 1.4356 H 0 0 0 0 0 0 3.4746 9.8601 5.1671 H 0 0 0 0 0 0 4.3166 9.2251 3.7423 H 0 0 0 0 0 0 3.5607 12.3847 3.0776 H 0 0 0 0 0 0 5.0654 13.1687 3.5871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 37 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC04464188 > 9.97632 > 0.000142155 > 1 > 11_S_8_12_44 $$$$ ZINC04464262 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.2429 -2.9511 1.1759 C 0 0 0 0 0 0 -1.2667 -1.4320 1.2172 C 0 0 0 0 0 0 -0.2356 -0.7635 1.9176 C 0 0 0 0 0 0 -0.2131 0.6424 1.9927 C 0 0 0 0 0 0 -1.2283 1.3796 1.3534 C 0 0 0 0 0 0 -2.2643 0.7387 0.6488 C 0 0 0 0 0 0 -2.2836 -0.6686 0.5773 C 0 0 0 0 0 0 -3.6631 -1.4209 -0.3090 S 0 0 0 0 0 0 -4.4138 -0.3731 -1.0160 O 0 0 0 0 0 0 -3.1848 -2.6107 -1.0259 O 0 0 0 0 0 0 -4.6646 -1.9867 0.9694 N 0 0 2 0 0 0 -5.3659 -1.0435 1.8446 C 0 0 0 0 0 0 -6.8331 -1.4713 1.9743 C 0 0 0 0 0 0 -4.6635 -0.9576 3.2078 C 0 0 0 0 0 0 -1.2215 2.8482 1.4485 C 0 0 0 0 0 0 -0.0889 3.7087 1.0172 C 0 0 0 0 0 0 0.9697 3.1798 0.2414 C 0 0 0 0 0 0 1.9797 4.0213 -0.2586 C 0 0 0 0 0 0 1.9212 5.4038 -0.0148 C 0 0 0 0 0 0 0.8682 5.9401 0.7494 C 0 0 0 0 0 0 -0.1239 5.0996 1.3132 C 0 0 0 0 0 0 -1.2911 5.6003 2.1434 C 0 0 0 0 0 0 -1.3649 6.7025 2.8248 N 0 0 0 0 0 0 -0.2635 7.5225 3.0702 C 0 0 0 0 0 0 0.8536 7.0605 3.8007 C 0 0 0 0 0 0 1.9454 7.9137 4.0512 C 0 0 0 0 0 0 1.9294 9.2527 3.5883 C 0 0 0 0 0 0 0.7998 9.7136 2.8838 C 0 0 0 0 0 0 -0.2916 8.8608 2.6325 C 0 0 0 0 0 0 2.9520 10.1541 3.7847 O 0 0 0 0 0 0 4.1163 9.7083 4.4804 C 0 0 0 0 0 0 5.1302 10.8511 4.5766 C 0 0 0 0 0 0 6.2258 10.6656 5.1011 O 0 0 0 0 0 0 4.7642 12.0339 4.0705 N 0 0 0 0 0 0 5.5994 13.2256 4.0778 C 0 0 0 0 0 0 -2.3730 4.7253 2.1259 N 0 0 0 0 0 0 -3.2267 5.0798 2.5326 H 0 0 0 0 0 0 -2.2960 3.3943 1.9258 N 0 0 0 0 0 0 -0.9751 -3.2986 0.1773 H 0 0 0 0 0 0 -0.5116 -3.3580 1.8747 H 0 0 0 0 0 0 -2.2134 -3.3704 1.4382 H 0 0 0 0 0 0 0.5452 -1.3278 2.4078 H 0 0 0 0 0 0 0.5725 1.1444 2.5406 H 0 0 0 0 0 0 -3.0444 1.3158 0.1724 H 0 0 0 0 0 0 -4.2649 -2.8001 1.4302 H 0 0 0 0 0 0 -5.3475 -0.0551 1.3805 H 0 0 0 0 0 0 -6.9274 -2.4590 2.4265 H 0 0 0 0 0 0 -7.3950 -0.7680 2.5897 H 0 0 0 0 0 0 -7.3162 -1.5062 0.9966 H 0 0 0 0 0 0 -3.6325 -0.6170 3.1104 H 0 0 0 0 0 0 -5.1733 -0.2484 3.8611 H 0 0 0 0 0 0 -4.6520 -1.9218 3.7171 H 0 0 0 0 0 0 1.0040 2.1287 -0.0043 H 0 0 0 0 0 0 2.7816 3.6108 -0.8556 H 0 0 0 0 0 0 2.6774 6.0589 -0.4237 H 0 0 0 0 0 0 0.8376 7.0090 0.8862 H 0 0 0 0 0 0 0.8784 6.0446 4.1672 H 0 0 0 0 0 0 2.7802 7.5131 4.6049 H 0 0 0 0 0 0 0.7677 10.7344 2.5336 H 0 0 0 0 0 0 -1.1508 9.2350 2.0951 H 0 0 0 0 0 0 3.8624 9.3859 5.4912 H 0 0 0 0 0 0 4.5839 8.8737 3.9558 H 0 0 0 0 0 0 3.8412 12.0746 3.6605 H 0 0 0 0 0 0 6.5275 13.0488 3.5319 H 0 0 0 0 0 0 5.0779 14.0594 3.6081 H 0 0 0 0 0 0 5.8542 13.5109 5.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 38 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC04464262 > 26.0679 > 7.82573e-05 > 1 > 11_S_8_12_45 $$$$ ZINC04464286 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.3001 -2.1703 2.3455 C 0 0 0 0 0 0 1.0363 -0.9014 2.7446 C 0 0 0 0 0 0 2.1628 -1.0204 3.5920 C 0 0 0 0 0 0 2.8792 0.1210 4.0001 C 0 0 0 0 0 0 2.4605 1.3888 3.5534 C 0 0 0 0 0 0 1.3379 1.5358 2.7179 C 0 0 0 0 0 0 0.6274 0.3902 2.3058 C 0 0 0 0 0 0 -0.7661 0.6515 1.1877 S 0 0 0 0 0 0 -1.9455 0.0029 1.7763 O 0 0 0 0 0 0 -0.8135 2.0667 0.7927 O 0 0 0 0 0 0 -0.3559 -0.2767 -0.2130 N 0 0 1 0 0 0 0.5941 0.1149 -1.2707 C 0 0 0 0 0 0 1.8977 0.6809 -0.6770 C 0 0 0 0 0 0 0.9213 -1.1528 -2.0785 C 0 0 0 0 0 0 -0.0733 1.1471 -2.1973 C 0 0 0 0 0 0 3.2072 2.5847 3.9751 C 0 0 0 0 0 0 4.6575 2.7937 3.7261 C 0 0 0 0 0 0 5.3696 1.9526 2.8384 C 0 0 0 0 0 0 6.7121 2.2237 2.5182 C 0 0 0 0 0 0 7.3433 3.3574 3.0572 C 0 0 0 0 0 0 6.6410 4.2036 3.9353 C 0 0 0 0 0 0 5.3081 3.9114 4.3184 C 0 0 0 0 0 0 4.4841 4.7739 5.2564 C 0 0 0 0 0 0 4.9168 5.5974 6.1616 N 0 0 0 0 0 0 6.2516 5.6586 6.5621 C 0 0 0 0 0 0 6.8967 4.5511 7.1557 C 0 0 0 0 0 0 8.2397 4.6439 7.5680 C 0 0 0 0 0 0 8.9563 5.8558 7.4088 C 0 0 0 0 0 0 8.2972 6.9640 6.8412 C 0 0 0 0 0 0 6.9547 6.8714 6.4278 C 0 0 0 0 0 0 10.2705 6.0348 7.7803 O 0 0 0 0 0 0 10.9703 4.9187 8.3310 C 0 0 0 0 0 0 12.4088 5.3314 8.6501 C 0 0 0 0 0 0 13.2201 4.5229 9.0843 O 0 0 0 0 0 0 12.7433 6.5989 8.4389 N 0 0 0 0 0 0 3.1151 4.6115 5.0671 N 0 0 0 0 0 0 2.5247 5.2664 5.5598 H 0 0 0 0 0 0 2.5214 3.5050 4.5770 N 0 0 0 0 0 0 0.4548 -2.3924 1.2906 H 0 0 0 0 0 0 0.6566 -3.0283 2.9159 H 0 0 0 0 0 0 -0.7692 -2.0845 2.5375 H 0 0 0 0 0 0 2.4834 -1.9919 3.9405 H 0 0 0 0 0 0 3.7351 0.0208 4.6535 H 0 0 0 0 0 0 1.0250 2.5156 2.3854 H 0 0 0 0 0 0 -0.4997 -1.2738 -0.0765 H 0 0 0 0 0 0 2.3661 -0.0175 0.0171 H 0 0 0 0 0 0 2.6246 0.8925 -1.4621 H 0 0 0 0 0 0 1.7278 1.6206 -0.1508 H 0 0 0 0 0 0 0.0237 -1.5898 -2.5189 H 0 0 0 0 0 0 1.6071 -0.9335 -2.8982 H 0 0 0 0 0 0 1.3922 -1.9166 -1.4585 H 0 0 0 0 0 0 -0.2883 2.0825 -1.6809 H 0 0 0 0 0 0 0.5669 1.3926 -3.0452 H 0 0 0 0 0 0 -1.0172 0.7741 -2.5967 H 0 0 0 0 0 0 4.8871 1.1072 2.3712 H 0 0 0 0 0 0 7.2481 1.5798 1.8357 H 0 0 0 0 0 0 8.3648 3.5880 2.7899 H 0 0 0 0 0 0 7.1469 5.0821 4.3021 H 0 0 0 0 0 0 6.3621 3.6222 7.2917 H 0 0 0 0 0 0 8.6926 3.7688 8.0075 H 0 0 0 0 0 0 8.8255 7.8981 6.7231 H 0 0 0 0 0 0 6.4653 7.7342 5.9998 H 0 0 0 0 0 0 10.4943 4.5785 9.2519 H 0 0 0 0 0 0 10.9946 4.0884 7.6235 H 0 0 0 0 0 0 12.0297 7.2148 8.0775 H 0 0 0 0 0 0 13.6806 6.9039 8.6399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 38 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M END > ZINC04464286 > 12.4486 > 7.31824e-05 > 1 > 11_R_8_12_45 $$$$ ZINC04464474 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5589 -2.4395 1.5955 C 0 0 0 0 0 0 -0.5002 -0.9226 1.5175 C 0 0 0 0 0 0 0.4657 -0.2478 2.3001 C 0 0 0 0 0 0 0.5651 1.1563 2.2651 C 0 0 0 0 0 0 -0.3066 1.8849 1.4331 C 0 0 0 0 0 0 -1.2770 1.2377 0.6454 C 0 0 0 0 0 0 -1.3733 -0.1679 0.6841 C 0 0 0 0 0 0 -2.6564 -0.9269 -0.3334 S 0 0 0 0 0 0 -3.2365 0.0934 -1.2182 O 0 0 0 0 0 0 -2.1566 -2.1960 -0.8785 O 0 0 0 0 0 0 -3.8607 -1.3273 0.8194 N 0 0 2 0 0 0 -4.6147 -0.2510 1.4623 C 0 0 0 0 0 0 -0.2177 3.3539 1.4063 C 0 0 0 0 0 0 1.0161 4.1107 1.0679 C 0 0 0 0 0 0 2.1332 3.4585 0.4944 C 0 0 0 0 0 0 3.2537 4.1966 0.0727 C 0 0 0 0 0 0 3.2525 5.5967 0.1905 C 0 0 0 0 0 0 2.1429 6.2550 0.7526 C 0 0 0 0 0 0 1.0315 5.5227 1.2397 C 0 0 0 0 0 0 -0.2021 6.1578 1.8537 C 0 0 0 0 0 0 -0.2956 7.3199 2.4241 N 0 0 0 0 0 0 0.8132 8.0998 2.7526 C 0 0 0 0 0 0 1.7897 7.6480 3.6677 C 0 0 0 0 0 0 2.8903 8.4620 3.9971 C 0 0 0 0 0 0 3.0230 9.7528 3.4279 C 0 0 0 0 0 0 2.0305 10.2065 2.5369 C 0 0 0 0 0 0 0.9304 9.3927 2.2066 C 0 0 0 0 0 0 4.0658 10.6133 3.6906 O 0 0 0 0 0 0 5.0958 10.1697 4.5746 C 0 0 0 0 0 0 6.1531 11.2675 4.7104 C 0 0 0 0 0 0 7.1572 11.1011 5.3919 O 0 0 0 0 0 0 5.9402 12.4064 4.0620 N 0 0 0 0 0 0 -1.3260 5.3430 1.7575 N 0 0 0 0 0 0 -2.2017 5.7778 2.0106 H 0 0 0 0 0 0 -1.3092 3.9971 1.6811 N 0 0 0 0 0 0 -0.1710 -2.8807 0.6765 H 0 0 0 0 0 0 0.0403 -2.8200 2.4231 H 0 0 0 0 0 0 -1.5791 -2.7918 1.7424 H 0 0 0 0 0 0 1.1379 -0.8055 2.9369 H 0 0 0 0 0 0 1.3001 1.6641 2.8746 H 0 0 0 0 0 0 -1.9462 1.8095 0.0179 H 0 0 0 0 0 0 -3.5396 -2.0607 1.4468 H 0 0 0 0 0 0 -3.9566 0.3660 2.0749 H 0 0 0 0 0 0 -5.0808 0.3832 0.7064 H 0 0 0 0 0 0 -5.3993 -0.6659 2.0950 H 0 0 0 0 0 0 2.1324 2.3891 0.3438 H 0 0 0 0 0 0 4.1005 3.6918 -0.3699 H 0 0 0 0 0 0 4.0977 6.1711 -0.1613 H 0 0 0 0 0 0 2.1634 7.3320 0.7948 H 0 0 0 0 0 0 1.6996 6.6695 4.1166 H 0 0 0 0 0 0 3.6155 8.0701 4.6932 H 0 0 0 0 0 0 2.1112 11.1916 2.1026 H 0 0 0 0 0 0 0.1772 9.7611 1.5254 H 0 0 0 0 0 0 4.6907 9.9532 5.5642 H 0 0 0 0 0 0 5.5763 9.2690 4.1895 H 0 0 0 0 0 0 5.0943 12.4804 3.5161 H 0 0 0 0 0 0 6.6152 13.1491 4.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 35 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC04464474 > 9.03764 > 7.77097e-05 > 1 > 11_S_8_12_42 $$$$ ZINC04464501 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6458 -2.4682 1.1410 C 0 0 0 0 0 0 -0.5714 -0.9511 1.2006 C 0 0 0 0 0 0 0.4521 -0.3600 1.9776 C 0 0 0 0 0 0 0.5683 1.0405 2.0668 C 0 0 0 0 0 0 -0.3451 1.8504 1.3650 C 0 0 0 0 0 0 -1.3730 1.2872 0.5858 C 0 0 0 0 0 0 -1.4860 -0.1150 0.4999 C 0 0 0 0 0 0 -2.8423 -0.7656 -0.4976 S 0 0 0 0 0 0 -3.4641 0.3375 -1.2439 O 0 0 0 0 0 0 -2.3963 -1.9819 -1.1896 O 0 0 0 0 0 0 -3.9753 -1.2628 0.6895 N 0 0 2 0 0 0 -4.6713 -0.2455 1.4774 C 0 0 0 0 0 0 -0.2380 3.3147 1.4691 C 0 0 0 0 0 0 0.9817 4.0905 1.1224 C 0 0 0 0 0 0 2.0504 3.4863 0.4187 C 0 0 0 0 0 0 3.1514 4.2521 -0.0050 C 0 0 0 0 0 0 3.1770 5.6350 0.2423 C 0 0 0 0 0 0 2.1151 6.2462 0.9346 C 0 0 0 0 0 0 1.0276 5.4800 1.4234 C 0 0 0 0 0 0 -0.1550 6.0641 2.1733 C 0 0 0 0 0 0 -0.1955 7.1683 2.8543 N 0 0 0 0 0 0 0.9429 7.9054 3.1804 C 0 0 0 0 0 0 1.9697 7.3624 3.9841 C 0 0 0 0 0 0 3.1006 8.1333 4.3148 C 0 0 0 0 0 0 3.2146 9.4703 3.8596 C 0 0 0 0 0 0 2.1735 10.0130 3.0811 C 0 0 0 0 0 0 1.0430 9.2425 2.7497 C 0 0 0 0 0 0 4.2840 10.2944 4.1318 O 0 0 0 0 0 0 5.3615 9.7640 4.9038 C 0 0 0 0 0 0 6.4469 10.8296 5.0767 C 0 0 0 0 0 0 7.4873 10.5638 5.6741 O 0 0 0 0 0 0 6.2038 12.0366 4.5542 N 0 0 0 0 0 0 7.1211 13.1641 4.6266 C 0 0 0 0 0 0 -1.2939 5.2706 2.0756 N 0 0 0 0 0 0 -2.1454 5.6865 2.4247 H 0 0 0 0 0 0 -1.3005 3.9377 1.8734 N 0 0 0 0 0 0 -0.3240 -2.8243 0.1616 H 0 0 0 0 0 0 0.0002 -2.9290 1.8887 H 0 0 0 0 0 0 -1.6592 -2.8248 1.3210 H 0 0 0 0 0 0 1.1562 -0.9800 2.5144 H 0 0 0 0 0 0 1.3480 1.4833 2.6714 H 0 0 0 0 0 0 -2.0735 1.9203 0.0593 H 0 0 0 0 0 0 -3.6245 -2.0540 1.2237 H 0 0 0 0 0 0 -5.4192 -0.7116 2.1188 H 0 0 0 0 0 0 -3.9667 0.3065 2.1002 H 0 0 0 0 0 0 -5.1764 0.4602 0.8158 H 0 0 0 0 0 0 2.0252 2.4357 0.1698 H 0 0 0 0 0 0 3.9608 3.7846 -0.5473 H 0 0 0 0 0 0 4.0055 6.2333 -0.1093 H 0 0 0 0 0 0 2.1531 7.3143 1.0752 H 0 0 0 0 0 0 1.8949 6.3472 4.3455 H 0 0 0 0 0 0 3.8634 7.6724 4.9228 H 0 0 0 0 0 0 2.2403 11.0337 2.7355 H 0 0 0 0 0 0 0.2528 9.6789 2.1561 H 0 0 0 0 0 0 5.0151 9.4603 5.8927 H 0 0 0 0 0 0 5.8024 8.8979 4.4080 H 0 0 0 0 0 0 5.3167 12.1452 4.0820 H 0 0 0 0 0 0 7.3248 13.4287 5.6654 H 0 0 0 0 0 0 8.0692 12.9207 4.1447 H 0 0 0 0 0 0 6.6953 14.0345 4.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 36 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC04464501 > 25.1292 > 7.89497e-05 > 1 > 11_S_8_12_43 $$$$ ZINC04464507 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.9594 -1.1270 2.4236 C 0 0 0 0 0 0 3.1280 0.3794 2.3137 C 0 0 0 0 0 0 4.4387 0.9111 2.3277 C 0 0 0 0 0 0 4.6513 2.2998 2.2325 C 0 0 0 0 0 0 3.5396 3.1573 2.1275 C 0 0 0 0 0 0 2.2252 2.6555 2.1253 C 0 0 0 0 0 0 2.0174 1.2642 2.2098 C 0 0 0 0 0 0 0.3100 0.6860 2.1370 S 0 0 0 0 0 0 0.1383 -0.3785 3.1348 O 0 0 0 0 0 0 -0.6016 1.8388 2.1316 O 0 0 0 0 0 0 0.2028 -0.0975 0.5986 N 0 0 1 0 0 0 0.3629 0.5307 -0.7297 C 0 0 0 0 0 0 -0.1938 1.9693 -0.7637 C 0 0 0 0 0 0 1.8571 0.5232 -1.1145 C 0 0 0 0 0 0 -0.4502 -0.3479 -1.7079 C 0 0 0 0 0 0 -0.2980 0.0883 -3.0424 O 0 0 0 0 0 0 3.7565 4.6083 2.0211 C 0 0 0 0 0 0 4.5430 5.2551 0.9390 C 0 0 0 0 0 0 4.9339 4.5248 -0.2082 C 0 0 0 0 0 0 5.5777 5.1684 -1.2804 C 0 0 0 0 0 0 5.8062 6.5537 -1.2274 C 0 0 0 0 0 0 5.4146 7.2894 -0.0934 C 0 0 0 0 0 0 4.8210 6.6476 1.0221 C 0 0 0 0 0 0 4.3693 7.3691 2.2784 C 0 0 0 0 0 0 4.7964 8.5057 2.7374 N 0 0 0 0 0 0 5.9236 9.1573 2.2369 C 0 0 0 0 0 0 7.2060 8.5642 2.2912 C 0 0 0 0 0 0 8.3287 9.2545 1.7961 C 0 0 0 0 0 0 8.1820 10.5478 1.2621 C 0 0 0 0 0 0 6.9115 11.1552 1.2290 C 0 0 0 0 0 0 5.7885 10.4631 1.7222 C 0 0 0 0 0 0 9.2758 11.2062 0.7848 O 0 0 0 0 0 0 3.3793 6.6745 2.9670 N 0 0 0 0 0 0 2.9423 7.1757 3.7273 H 0 0 0 0 0 0 3.1917 5.3401 2.9290 N 0 0 0 0 0 0 2.3282 -1.5149 1.6260 H 0 0 0 0 0 0 3.9189 -1.6408 2.3597 H 0 0 0 0 0 0 2.5099 -1.3897 3.3820 H 0 0 0 0 0 0 5.2931 0.2550 2.4152 H 0 0 0 0 0 0 5.6564 2.6986 2.2469 H 0 0 0 0 0 0 1.3813 3.3265 2.0487 H 0 0 0 0 0 0 0.5809 -1.0394 0.6562 H 0 0 0 0 0 0 0.3725 2.6471 -0.1271 H 0 0 0 0 0 0 -0.1514 2.3858 -1.7707 H 0 0 0 0 0 0 -1.2368 2.0029 -0.4470 H 0 0 0 0 0 0 2.2763 -0.4826 -1.0876 H 0 0 0 0 0 0 2.0033 0.9046 -2.1261 H 0 0 0 0 0 0 2.4553 1.1547 -0.4606 H 0 0 0 0 0 0 -0.1356 -1.3913 -1.6507 H 0 0 0 0 0 0 -1.5102 -0.3242 -1.4471 H 0 0 0 0 0 0 -0.9074 -0.3872 -3.5867 H 0 0 0 0 0 0 4.7198 3.4697 -0.2917 H 0 0 0 0 0 0 5.8690 4.6055 -2.1556 H 0 0 0 0 0 0 6.2735 7.0586 -2.0610 H 0 0 0 0 0 0 5.5770 8.3551 -0.1029 H 0 0 0 0 0 0 7.3317 7.5755 2.7075 H 0 0 0 0 0 0 9.3042 8.7923 1.8311 H 0 0 0 0 0 0 6.7838 12.1507 0.8315 H 0 0 0 0 0 0 4.8169 10.9348 1.7004 H 0 0 0 0 0 0 9.0880 12.0805 0.4817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 17 35 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC04464507 > 18.9782 > 7.01882e-05 > 1 > 11_R_8_12_42 $$$$ ZINC04464516 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 1.1445 -1.3131 2.5174 C 0 0 0 0 0 0 1.4375 0.1690 2.6828 C 0 0 0 0 0 0 2.5673 0.5492 3.4442 C 0 0 0 0 0 0 2.8823 1.9087 3.6319 C 0 0 0 0 0 0 2.0539 2.8898 3.0545 C 0 0 0 0 0 0 0.9165 2.5389 2.3044 C 0 0 0 0 0 0 0.6110 1.1769 2.1100 C 0 0 0 0 0 0 -0.8247 0.7985 1.0852 S 0 0 0 0 0 0 -1.5681 -0.3001 1.7166 O 0 0 0 0 0 0 -1.5196 2.0441 0.7303 O 0 0 0 0 0 0 -0.1411 0.1293 -0.3558 N 0 0 1 0 0 0 0.7424 0.8170 -1.3208 C 0 0 0 0 0 0 0.3798 2.3081 -1.4810 C 0 0 0 0 0 0 2.2071 0.6665 -0.8596 C 0 0 0 0 0 0 0.5259 0.0973 -2.6717 C 0 0 0 0 0 0 1.3944 0.5960 -3.6674 O 0 0 0 0 0 0 2.3821 4.3114 3.2420 C 0 0 0 0 0 0 3.6637 4.9329 2.8188 C 0 0 0 0 0 0 4.5635 4.2367 1.9774 C 0 0 0 0 0 0 5.7188 4.8707 1.4859 C 0 0 0 0 0 0 5.9663 6.2164 1.8054 C 0 0 0 0 0 0 5.0736 6.9187 2.6363 C 0 0 0 0 0 0 3.9376 6.2780 3.1912 C 0 0 0 0 0 0 2.9279 6.9653 4.0918 C 0 0 0 0 0 0 3.1121 8.0147 4.8331 N 0 0 0 0 0 0 4.3706 8.5634 5.0794 C 0 0 0 0 0 0 5.3800 7.8297 5.7410 C 0 0 0 0 0 0 6.6366 8.4122 5.9942 C 0 0 0 0 0 0 6.8985 9.7489 5.6039 C 0 0 0 0 0 0 5.8772 10.4828 4.9691 C 0 0 0 0 0 0 4.6211 9.9006 4.7150 C 0 0 0 0 0 0 8.0967 10.3965 5.8082 O 0 0 0 0 0 0 9.1567 9.6685 6.4283 C 0 0 0 0 0 0 10.3966 10.5590 6.5436 C 0 0 0 0 0 0 11.4454 10.1063 6.9964 O 0 0 0 0 0 0 10.2756 11.8266 6.1345 N 0 0 0 0 0 0 11.3479 12.8098 6.1746 C 0 0 0 0 0 0 1.6828 6.3443 4.0700 N 0 0 0 0 0 0 0.9369 6.8434 4.5335 H 0 0 0 0 0 0 1.4642 5.0438 3.7900 N 0 0 0 0 0 0 1.0151 -1.5775 1.4693 H 0 0 0 0 0 0 1.9560 -1.9258 2.9108 H 0 0 0 0 0 0 0.2373 -1.5835 3.0591 H 0 0 0 0 0 0 3.2005 -0.2024 3.8940 H 0 0 0 0 0 0 3.7461 2.1911 4.2181 H 0 0 0 0 0 0 0.2871 3.3032 1.8709 H 0 0 0 0 0 0 0.0883 -0.8510 -0.2145 H 0 0 0 0 0 0 0.5585 2.8774 -0.5703 H 0 0 0 0 0 0 0.9793 2.7791 -2.2607 H 0 0 0 0 0 0 -0.6667 2.4383 -1.7592 H 0 0 0 0 0 0 2.4843 -0.3797 -0.7292 H 0 0 0 0 0 0 2.8945 1.0913 -1.5925 H 0 0 0 0 0 0 2.4006 1.1852 0.0773 H 0 0 0 0 0 0 0.6963 -0.9762 -2.5750 H 0 0 0 0 0 0 -0.5056 0.2233 -3.0072 H 0 0 0 0 0 0 1.1424 0.2266 -4.5003 H 0 0 0 0 0 0 4.3640 3.2192 1.6758 H 0 0 0 0 0 0 6.3984 4.3348 0.8388 H 0 0 0 0 0 0 6.8358 6.7178 1.4046 H 0 0 0 0 0 0 5.2785 7.9589 2.8318 H 0 0 0 0 0 0 5.1938 6.8120 6.0520 H 0 0 0 0 0 0 7.3790 7.8095 6.4936 H 0 0 0 0 0 0 6.0574 11.5061 4.6753 H 0 0 0 0 0 0 3.8491 10.4818 4.2320 H 0 0 0 0 0 0 8.8692 9.3457 7.4300 H 0 0 0 0 0 0 9.4164 8.7874 5.8396 H 0 0 0 0 0 0 9.3685 12.0927 5.7767 H 0 0 0 0 0 0 12.1947 12.4807 5.5703 H 0 0 0 0 0 0 11.0012 13.7678 5.7876 H 0 0 0 0 0 0 11.6964 12.9578 7.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 56 1 0 0 0 17 40 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M END > ZINC04464516 > 18.0684 > 9.33107e-05 > 1 > 11_R_8_12_47 $$$$ ZINC04464527 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.6023 -2.3832 1.5203 C 0 0 0 0 0 0 0.5042 -0.8781 1.3303 C 0 0 0 0 0 0 1.4175 -0.0512 2.0251 C 0 0 0 0 0 0 1.3699 1.3489 1.8828 C 0 0 0 0 0 0 0.4039 1.9194 1.0318 C 0 0 0 0 0 0 -0.5179 1.1188 0.3314 C 0 0 0 0 0 0 -0.4677 -0.2820 0.4788 C 0 0 0 0 0 0 -1.6931 -1.2491 -0.4274 S 0 0 0 0 0 0 -2.5008 -0.3450 -1.2593 O 0 0 0 0 0 0 -1.0414 -2.4264 -1.0170 O 0 0 0 0 0 0 -2.7229 -1.8207 0.8109 N 0 0 2 0 0 0 -3.5529 -0.8605 1.5258 C 0 0 0 0 0 0 -3.8770 -1.4562 2.8964 C 0 0 0 0 0 0 -2.6516 -1.8080 3.5184 O 0 0 0 0 0 0 0.3420 3.3834 0.8908 C 0 0 0 0 0 0 1.4836 4.2297 0.4545 C 0 0 0 0 0 0 2.6454 3.6478 -0.1059 C 0 0 0 0 0 0 3.6747 4.4573 -0.6191 C 0 0 0 0 0 0 3.5359 5.8553 -0.6062 C 0 0 0 0 0 0 2.3806 6.4432 -0.0584 C 0 0 0 0 0 0 1.3609 5.6456 0.5186 C 0 0 0 0 0 0 0.0850 6.2020 1.1229 C 0 0 0 0 0 0 -0.1125 7.3908 1.6053 N 0 0 0 0 0 0 0.9186 8.3024 1.8320 C 0 0 0 0 0 0 1.9581 8.0278 2.7495 C 0 0 0 0 0 0 2.9749 8.9744 2.9762 C 0 0 0 0 0 0 2.9522 10.2149 2.3043 C 0 0 0 0 0 0 1.9056 10.4972 1.4008 C 0 0 0 0 0 0 0.8898 9.5490 1.1750 C 0 0 0 0 0 0 4.0433 11.2486 2.5635 C 0 0 0 0 0 0 3.7131 12.1975 3.7252 C 0 0 0 0 0 0 4.5113 13.0608 4.0663 O 0 0 0 0 0 0 2.5482 12.0663 4.3519 N 0 0 0 0 0 0 -0.9525 5.2747 1.1266 N 0 0 0 0 0 0 -1.8618 5.6383 1.3725 H 0 0 0 0 0 0 -0.8015 3.9353 1.1523 N 0 0 0 0 0 0 0.9280 -2.8645 0.5976 H 0 0 0 0 0 0 1.3227 -2.6401 2.2971 H 0 0 0 0 0 0 -0.3562 -2.8085 1.8142 H 0 0 0 0 0 0 2.1603 -0.4879 2.6774 H 0 0 0 0 0 0 2.0657 1.9735 2.4260 H 0 0 0 0 0 0 -1.2606 1.5700 -0.3113 H 0 0 0 0 0 0 -2.1884 -2.3650 1.4893 H 0 0 0 0 0 0 -3.0180 0.0831 1.6419 H 0 0 0 0 0 0 -4.4546 -0.6533 0.9477 H 0 0 0 0 0 0 -4.4162 -0.7329 3.5103 H 0 0 0 0 0 0 -4.5108 -2.3395 2.7972 H 0 0 0 0 0 0 -2.8371 -2.1244 4.3915 H 0 0 0 0 0 0 2.7482 2.5750 -0.1756 H 0 0 0 0 0 0 4.5562 4.0050 -1.0508 H 0 0 0 0 0 0 4.3098 6.4809 -1.0276 H 0 0 0 0 0 0 2.2949 7.5171 -0.0973 H 0 0 0 0 0 0 1.9809 7.0850 3.2770 H 0 0 0 0 0 0 3.7673 8.7462 3.6748 H 0 0 0 0 0 0 1.8722 11.4452 0.8827 H 0 0 0 0 0 0 0.0880 9.7766 0.4872 H 0 0 0 0 0 0 4.9852 10.7437 2.7808 H 0 0 0 0 0 0 4.2114 11.8420 1.6641 H 0 0 0 0 0 0 1.9122 11.3422 4.0480 H 0 0 0 0 0 0 2.3316 12.6888 5.1126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC04464527 > 2.95624 > 4.77947e-05 > 1 > 11_S_8_12_43 $$$$ ZINC04465016 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.4286 3.6061 -0.1622 C 0 0 0 0 0 0 -3.0916 2.2336 -0.2499 C 0 0 0 0 0 0 -2.4803 1.1271 -0.7326 C 0 0 0 0 0 0 -1.1586 0.9383 -1.2521 C 0 0 0 0 0 0 -0.5240 -0.1687 -1.7459 C 0 0 0 0 0 0 0.7863 0.2423 -2.1176 C 0 0 0 0 0 0 0.8586 1.5733 -1.8239 C 0 0 0 0 0 0 -0.3168 2.0099 -1.2969 O 0 0 0 0 0 0 -4.4634 2.0924 0.2098 C 0 0 0 0 0 0 -5.1837 3.0407 0.6945 N 0 0 0 0 0 0 -6.4479 2.7385 1.0789 N 0 0 0 0 0 0 -7.2981 3.6238 1.6107 C 0 0 0 0 0 0 -7.0388 4.8106 1.8118 O 0 0 0 0 0 0 -8.6334 3.0564 1.9574 C 0 0 0 0 0 0 -9.7580 3.7594 2.3100 C 0 0 0 0 0 0 -10.6904 2.7602 2.5804 N 0 0 0 0 0 0 -10.1535 1.5311 2.3859 N 0 0 0 0 0 0 -8.9256 1.6943 2.0132 N 0 0 0 0 0 0 -12.0222 2.9019 3.0474 C 0 0 0 0 0 0 -13.0877 1.9702 2.8290 C 0 0 0 0 0 0 -14.1810 2.4056 3.3949 N 0 0 0 0 0 0 -13.8226 3.6268 3.9874 O 0 0 0 0 0 0 -12.4685 3.9139 3.7541 N 0 0 0 0 0 0 -13.0747 0.7653 2.1144 N 0 0 0 0 0 0 -10.0232 5.2421 2.3890 C 0 0 0 0 0 0 -8.6482 5.6792 4.4149 C 0 0 0 0 0 0 -10.6341 7.1254 3.8953 C 0 0 0 0 0 0 -9.7506 8.2903 3.3856 C 0 0 0 0 0 0 -10.5026 9.6291 3.4664 C 0 0 0 0 0 0 -11.0079 9.9016 4.8923 C 0 0 0 0 0 0 -11.8783 8.7449 5.4093 C 0 0 0 0 0 0 -11.1300 7.4037 5.3322 C 0 0 0 0 0 0 -2.1181 3.9339 -1.1548 H 0 0 0 0 0 0 -3.0696 4.3854 0.2501 H 0 0 0 0 0 0 -1.5396 3.5510 0.4667 H 0 0 0 0 0 0 -3.0443 0.2048 -0.7491 H 0 0 0 0 0 0 -0.9494 -1.1578 -1.8310 H 0 0 0 0 0 0 1.5761 -0.3583 -2.5456 H 0 0 0 0 0 0 1.6293 2.3249 -1.9202 H 0 0 0 0 0 0 -4.8642 1.0814 0.1137 H 0 0 0 0 0 0 -6.7545 1.7808 0.9688 H 0 0 0 0 0 0 -12.2391 0.3701 1.7074 H 0 0 0 0 0 0 -13.9110 0.1983 2.0700 H 0 0 0 0 0 0 -9.3242 5.7962 1.7619 H 0 0 0 0 0 0 -10.9995 5.4338 1.9411 H 0 0 0 0 0 0 -7.8953 6.2445 3.8637 H 0 0 0 0 0 0 -8.6543 6.0446 5.4412 H 0 0 0 0 0 0 -8.3118 4.6430 4.4569 H 0 0 0 0 0 0 -11.5346 7.1060 3.2776 H 0 0 0 0 0 0 -8.8385 8.3763 3.9778 H 0 0 0 0 0 0 -9.4359 8.1224 2.3548 H 0 0 0 0 0 0 -11.3459 9.6265 2.7736 H 0 0 0 0 0 0 -9.8504 10.4433 3.1454 H 0 0 0 0 0 0 -11.5782 10.8322 4.9119 H 0 0 0 0 0 0 -10.1599 10.0549 5.5622 H 0 0 0 0 0 0 -12.8000 8.6926 4.8272 H 0 0 0 0 0 0 -12.1823 8.9447 6.4384 H 0 0 0 0 0 0 -11.7941 6.6063 5.6703 H 0 0 0 0 0 0 -10.2987 7.4360 6.0370 H 0 0 0 0 0 0 -9.9891 5.7828 3.7774 N 0 3 1 0 0 0 -10.6015 5.1727 4.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 60 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 60 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 50 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04465016 > 60_R_27_25_26_61 > 50.7436 > 4.76842e-05 > 1 > 60_R_27_25_26_61 $$$$ ZINC04465649 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 9.7395 1.5004 -0.1876 C 0 0 0 0 0 0 8.5466 2.2600 -0.2614 O 0 0 0 0 0 0 8.6246 3.5956 -0.4056 C 0 0 0 0 0 0 9.6919 4.2085 -0.4749 O 0 0 0 0 0 0 7.2890 4.2564 -0.4710 C 0 0 0 0 0 0 7.2161 5.6584 -0.6284 C 0 0 0 0 0 0 5.9688 6.3098 -0.6977 C 0 0 0 0 0 0 4.7678 5.5767 -0.6114 C 0 0 0 0 0 0 4.8388 4.1754 -0.4493 C 0 0 0 0 0 0 6.0838 3.5208 -0.3808 C 0 0 0 0 0 0 3.4873 6.3048 -0.7020 C 0 0 0 0 0 0 2.3327 5.9525 -1.3098 C 0 0 0 0 0 0 2.1728 4.7586 -2.1300 C 0 0 0 0 0 0 2.9511 4.4622 -3.0367 O 0 0 0 0 0 0 1.0675 4.0131 -1.8652 N 0 0 0 0 0 0 0.0196 4.3427 -0.8788 C 0 0 0 0 0 0 0.4296 3.9704 0.5592 C 0 0 0 0 0 0 -0.6737 4.2764 1.5800 C 0 0 0 0 0 0 -0.2184 3.9247 2.8676 O 0 0 0 0 0 0 0.8940 2.8154 -2.5791 C 0 0 0 0 0 0 0.0158 2.7284 -3.6228 C 0 0 0 0 0 0 -0.1721 1.5286 -4.3161 N 0 0 0 0 0 0 0.5439 0.3682 -3.9297 C 0 0 0 0 0 0 0.4359 -0.7186 -4.4936 O 0 0 0 0 0 0 1.4213 0.4845 -2.8673 N 0 0 0 0 0 0 1.9293 -0.3419 -2.5981 H 0 0 0 0 0 0 1.6606 1.6395 -2.1408 C 0 0 0 0 0 0 2.4479 1.5949 -1.1965 O 0 0 0 0 0 0 -1.1463 1.3271 -5.3719 C 0 0 0 0 0 0 -2.3821 0.5347 -4.9659 C 0 0 0 0 0 0 -2.8292 -0.5388 -5.7643 C 0 0 0 0 0 0 -3.9749 -1.2689 -5.3925 C 0 0 0 0 0 0 -4.6804 -0.9268 -4.2227 C 0 0 0 0 0 0 -4.2395 0.1459 -3.4241 C 0 0 0 0 0 0 -3.0935 0.8756 -3.7952 C 0 0 0 0 0 0 -0.7142 3.8481 -4.0155 N 0 0 0 0 0 0 9.5005 0.4434 -0.0728 H 0 0 0 0 0 0 10.3326 1.6200 -1.0952 H 0 0 0 0 0 0 10.3440 1.8087 0.6665 H 0 0 0 0 0 0 8.1228 6.2426 -0.7018 H 0 0 0 0 0 0 5.9398 7.3818 -0.8271 H 0 0 0 0 0 0 3.9393 3.5845 -0.3645 H 0 0 0 0 0 0 6.0947 2.4473 -0.2590 H 0 0 0 0 0 0 3.4781 7.2422 -0.1658 H 0 0 0 0 0 0 1.4980 6.6268 -1.2075 H 0 0 0 0 0 0 -0.2661 5.3924 -0.9413 H 0 0 0 0 0 0 -0.8917 3.7957 -1.1276 H 0 0 0 0 0 0 0.6779 2.9089 0.6071 H 0 0 0 0 0 0 1.3374 4.5034 0.8446 H 0 0 0 0 0 0 -0.9308 5.3365 1.5654 H 0 0 0 0 0 0 -1.5794 3.7132 1.3496 H 0 0 0 0 0 0 -0.9020 4.0922 3.5000 H 0 0 0 0 0 0 -1.4405 2.2985 -5.7608 H 0 0 0 0 0 0 -0.6105 0.8356 -6.1872 H 0 0 0 0 0 0 -2.2888 -0.8135 -6.6587 H 0 0 0 0 0 0 -4.3096 -2.0946 -6.0035 H 0 0 0 0 0 0 -5.5577 -1.4891 -3.9373 H 0 0 0 0 0 0 -4.7798 0.4077 -2.5260 H 0 0 0 0 0 0 -2.7607 1.6983 -3.1790 H 0 0 0 0 0 0 -1.2022 3.8476 -4.8986 H 0 0 0 0 0 0 -0.3880 4.7596 -3.7271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC04465649 > 12.8122 > 5.89382e-05 > 1 $$$$ ZINC04469620 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.9517 -2.7741 1.9250 C 0 0 0 0 0 0 -1.0303 -1.2703 1.7193 C 0 0 0 0 0 0 -0.0484 -0.4571 2.3318 C 0 0 0 0 0 0 -0.0776 0.9423 2.1789 C 0 0 0 0 0 0 -1.0949 1.5259 1.3995 C 0 0 0 0 0 0 -2.0827 0.7390 0.7783 C 0 0 0 0 0 0 -2.0503 -0.6611 0.9352 C 0 0 0 0 0 0 -3.3706 -1.6009 0.1428 S 0 0 0 0 0 0 -4.1335 -0.7110 -0.7444 O 0 0 0 0 0 0 -2.8255 -2.8694 -0.3594 O 0 0 0 0 0 0 -4.3948 -1.9958 1.4667 N 0 0 2 0 0 0 -5.1593 -0.9545 2.1586 C 0 0 0 0 0 0 -6.6137 -1.4160 2.3139 C 0 0 0 0 0 0 -4.5077 -0.6233 3.5095 C 0 0 0 0 0 0 -1.1426 2.9898 1.2553 C 0 0 0 0 0 0 -0.0261 3.8142 0.7233 C 0 0 0 0 0 0 1.0768 3.2096 0.0750 C 0 0 0 0 0 0 2.0747 3.9988 -0.5246 C 0 0 0 0 0 0 1.9607 5.3991 -0.5092 C 0 0 0 0 0 0 0.8634 6.0093 0.1263 C 0 0 0 0 0 0 -0.1196 5.2322 0.7886 C 0 0 0 0 0 0 -1.3329 5.8132 1.4909 C 0 0 0 0 0 0 -1.4711 7.0075 1.9801 N 0 0 0 0 0 0 -0.4104 7.9031 2.1159 C 0 0 0 0 0 0 0.6953 7.6167 2.9484 C 0 0 0 0 0 0 1.7424 8.5475 3.0850 C 0 0 0 0 0 0 1.6857 9.7840 2.4076 C 0 0 0 0 0 0 0.5741 10.0782 1.5896 C 0 0 0 0 0 0 -0.4720 9.1459 1.4539 C 0 0 0 0 0 0 2.8110 10.8006 2.5698 C 0 0 0 0 0 0 2.5927 11.7610 3.7483 C 0 0 0 0 0 0 3.4325 12.6093 4.0202 O 0 0 0 0 0 0 1.4785 11.6565 4.4658 N 0 0 0 0 0 0 -2.3819 4.9036 1.5851 N 0 0 0 0 0 0 -3.2622 5.2843 1.9011 H 0 0 0 0 0 0 -2.2515 3.5620 1.6063 N 0 0 0 0 0 0 -0.6374 -3.2663 1.0038 H 0 0 0 0 0 0 -0.2313 -3.0338 2.7009 H 0 0 0 0 0 0 -1.9155 -3.1847 2.2237 H 0 0 0 0 0 0 0.7341 -0.9034 2.9291 H 0 0 0 0 0 0 0.6704 1.5571 2.6606 H 0 0 0 0 0 0 -2.8651 1.2002 0.1923 H 0 0 0 0 0 0 -3.9827 -2.7086 2.0633 H 0 0 0 0 0 0 -5.1605 -0.0531 1.5421 H 0 0 0 0 0 0 -6.6879 -2.3219 2.9164 H 0 0 0 0 0 0 -7.2215 -0.6472 2.7920 H 0 0 0 0 0 0 -7.0612 -1.6264 1.3413 H 0 0 0 0 0 0 -3.4869 -0.2606 3.3876 H 0 0 0 0 0 0 -5.0650 0.1595 4.0255 H 0 0 0 0 0 0 -4.4790 -1.4926 4.1673 H 0 0 0 0 0 0 1.1558 2.1349 0.0039 H 0 0 0 0 0 0 2.9109 3.5297 -1.0231 H 0 0 0 0 0 0 2.7084 6.0094 -0.9955 H 0 0 0 0 0 0 0.7930 7.0844 0.0878 H 0 0 0 0 0 0 0.7452 6.6772 3.4797 H 0 0 0 0 0 0 2.5848 8.3105 3.7191 H 0 0 0 0 0 0 0.5143 11.0233 1.0686 H 0 0 0 0 0 0 -1.3230 9.3827 0.8314 H 0 0 0 0 0 0 3.7591 10.2811 2.7126 H 0 0 0 0 0 0 2.9144 11.3864 1.6557 H 0 0 0 0 0 0 0.8062 10.9440 4.2178 H 0 0 0 0 0 0 1.3353 12.2867 5.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 36 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M END > ZINC04469620 > 13.4978 > 6.32041e-05 > 1 > 11_S_8_12_43 $$$$ ZINC04521980 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 10.0927 0.4041 0.9867 C 0 0 0 0 0 0 9.4248 0.1153 -0.3730 C 0 0 0 0 0 0 8.1052 -0.6348 -0.1255 C 0 0 0 0 0 0 10.3375 -0.7641 -1.2516 C 0 0 0 0 0 0 9.0807 1.3646 -1.0628 N 0 0 0 0 0 0 9.9038 2.3444 -1.4814 C 0 0 0 0 0 0 11.1213 2.3078 -1.3302 O 0 0 0 0 0 0 9.2177 3.3340 -2.0700 N 0 0 0 0 0 0 9.6799 4.4799 -2.6060 C 0 0 0 0 0 0 10.8553 4.8346 -2.6562 O 0 0 0 0 0 0 8.6179 5.3965 -3.2137 C 0 0 0 0 0 0 7.3302 5.0452 -2.7118 O 0 0 0 0 0 0 6.2304 5.5849 -3.2578 C 0 0 0 0 0 0 6.2572 6.3693 -4.2052 O 0 0 0 0 0 0 4.9751 5.1011 -2.6148 C 0 0 0 0 0 0 3.7299 5.4144 -3.2034 C 0 0 0 0 0 0 2.5277 4.9588 -2.6275 C 0 0 0 0 0 0 2.5475 4.1821 -1.4508 C 0 0 0 0 0 0 3.7887 3.8836 -0.8472 C 0 0 0 0 0 0 4.9909 4.3355 -1.4243 C 0 0 0 0 0 0 1.3807 3.7535 -0.9367 N 0 0 0 0 0 0 1.0707 2.5744 0.2786 S 0 0 0 0 0 0 1.6743 3.0875 1.5169 O 0 0 0 0 0 0 -0.3664 2.2900 0.1800 O 0 0 0 0 0 0 1.9772 1.1094 -0.2613 C 0 0 0 0 0 0 2.9086 0.5471 0.5291 C 0 0 0 0 0 0 3.7301 -0.6292 0.2032 C 0 0 0 0 0 0 3.7425 -1.2082 -1.0871 C 0 0 0 0 0 0 4.5280 -2.3473 -1.3518 C 0 0 0 0 0 0 5.3018 -2.9250 -0.3281 C 0 0 0 0 0 0 5.2905 -2.3600 0.9606 C 0 0 0 0 0 0 4.5099 -1.2174 1.2223 C 0 0 0 0 0 0 9.4722 1.0472 1.6116 H 0 0 0 0 0 0 10.2715 -0.5172 1.5421 H 0 0 0 0 0 0 11.0600 0.8946 0.8704 H 0 0 0 0 0 0 7.5883 -0.8659 -1.0581 H 0 0 0 0 0 0 8.2790 -1.5821 0.3868 H 0 0 0 0 0 0 7.4202 -0.0560 0.4957 H 0 0 0 0 0 0 11.3102 -0.3006 -1.4213 H 0 0 0 0 0 0 10.5263 -1.7298 -0.7814 H 0 0 0 0 0 0 9.8917 -0.9574 -2.2278 H 0 0 0 0 0 0 8.0967 1.4785 -1.2348 H 0 0 0 0 0 0 8.2200 3.2417 -2.1245 H 0 0 0 0 0 0 8.6627 5.2979 -4.3001 H 0 0 0 0 0 0 8.8496 6.4339 -2.9659 H 0 0 0 0 0 0 3.6917 6.0055 -4.1084 H 0 0 0 0 0 0 1.5919 5.2106 -3.1056 H 0 0 0 0 0 0 3.8384 3.3160 0.0705 H 0 0 0 0 0 0 5.9197 4.0952 -0.9285 H 0 0 0 0 0 0 0.5376 4.1229 -1.3441 H 0 0 0 0 0 0 1.7032 0.7515 -1.2402 H 0 0 0 0 0 0 3.0855 0.9978 1.4959 H 0 0 0 0 0 0 3.1557 -0.7895 -1.8902 H 0 0 0 0 0 0 4.5321 -2.7824 -2.3408 H 0 0 0 0 0 0 5.9008 -3.8017 -0.5299 H 0 0 0 0 0 0 5.8805 -2.8031 1.7500 H 0 0 0 0 0 0 4.5076 -0.7987 2.2187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04521980 > -60.5276 > 0.000100383 > 1 $$$$ ZINC04522011 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 7.6275 5.3941 -1.2052 C 0 0 0 0 0 0 7.2461 3.9061 -1.2778 C 0 0 0 0 0 0 8.4074 3.0337 -0.7779 C 0 0 0 0 0 0 5.9538 3.5865 -0.4916 C 0 0 0 0 0 0 4.6576 4.2458 -1.0314 C 0 0 2 0 0 0 4.7987 5.3258 -0.9911 H 0 0 0 0 0 0 3.4492 3.9710 -0.1188 C 0 0 0 0 0 0 3.0625 4.8454 0.6523 O 0 0 0 0 0 0 2.8737 2.7686 -0.2542 N 0 0 0 0 0 0 1.7670 2.1904 0.4137 C 0 0 0 0 0 0 1.2560 2.6465 1.6489 C 0 0 0 0 0 0 0.1875 1.9654 2.2649 C 0 0 0 0 0 0 -0.3731 0.8080 1.6682 C 0 0 0 0 0 0 0.1476 0.3530 0.4378 C 0 0 0 0 0 0 1.1944 1.0570 -0.1905 C 0 0 0 0 0 0 -0.3753 -0.7625 -0.0993 N 0 0 0 0 0 0 0.3179 -1.8688 -1.2225 S 0 0 0 0 0 0 -0.4600 -3.1050 -1.0615 O 0 0 0 0 0 0 0.3765 -1.1563 -2.5073 O 0 0 0 0 0 0 1.9789 -2.1330 -0.5960 C 0 0 0 0 0 0 3.0838 -1.5509 -1.2512 C 0 0 0 0 0 0 4.3798 -1.7300 -0.7272 C 0 0 0 0 0 0 4.5677 -2.4976 0.4394 C 0 0 0 0 0 0 3.4618 -3.0863 1.0857 C 0 0 0 0 0 0 2.1624 -2.9031 0.5690 C 0 0 0 0 0 0 5.8119 -2.6697 0.9416 F 0 0 0 0 0 0 -1.4024 0.0731 2.2223 O 0 0 0 0 0 0 -1.9754 0.5339 3.4373 C 0 0 0 0 0 0 4.3991 3.9415 -2.4501 N 0 0 0 0 0 0 4.2803 2.7367 -3.0148 C 0 0 0 0 0 0 4.2548 1.6820 -2.3947 O 0 0 0 0 0 0 4.1465 2.7675 -4.3256 N 0 0 0 0 0 0 6.8709 6.0299 -1.6640 H 0 0 0 0 0 0 7.7576 5.7216 -0.1730 H 0 0 0 0 0 0 8.5636 5.5849 -1.7313 H 0 0 0 0 0 0 7.0903 3.6496 -2.3263 H 0 0 0 0 0 0 8.1738 1.9726 -0.8745 H 0 0 0 0 0 0 9.3168 3.2185 -1.3507 H 0 0 0 0 0 0 8.6306 3.2295 0.2715 H 0 0 0 0 0 0 6.0918 3.8830 0.5500 H 0 0 0 0 0 0 5.8174 2.5043 -0.4591 H 0 0 0 0 0 0 3.3063 2.1989 -0.9821 H 0 0 0 0 0 0 1.6773 3.5084 2.1452 H 0 0 0 0 0 0 -0.1728 2.3470 3.2073 H 0 0 0 0 0 0 1.5717 0.7292 -1.1470 H 0 0 0 0 0 0 -1.1615 -1.1290 0.4160 H 0 0 0 0 0 0 2.9351 -0.9578 -2.1425 H 0 0 0 0 0 0 5.2283 -1.2742 -1.2168 H 0 0 0 0 0 0 3.6149 -3.6734 1.9791 H 0 0 0 0 0 0 1.3047 -3.3423 1.0576 H 0 0 0 0 0 0 -1.2444 0.5369 4.2469 H 0 0 0 0 0 0 -2.3968 1.5339 3.3260 H 0 0 0 0 0 0 -2.7860 -0.1339 3.7289 H 0 0 0 0 0 0 4.3339 4.7529 -3.0398 H 0 0 0 0 0 0 4.1524 3.6161 -4.8633 H 0 0 0 0 0 0 4.0322 1.8733 -4.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04522011 > 5_R_29_7_4_6 > -89.0949 > 0.000100318 > 1 > 5_R_29_7_4_6 $$$$ ZINC04522026 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -3.5999 5.0272 -1.6605 C 0 0 0 0 0 0 -2.4325 4.1441 -1.1845 C 0 0 0 0 0 0 -1.1625 4.4342 -2.0082 C 0 0 0 0 0 0 -2.2020 4.2131 0.3528 C 0 0 2 0 0 0 -3.1453 3.9600 0.8430 H 0 0 0 0 0 0 -1.7741 5.5693 0.9282 C 0 0 0 0 0 0 -0.5873 5.7969 1.1809 O 0 0 0 0 0 0 -2.7243 6.4787 1.1483 N 0 0 0 0 0 0 -2.3748 7.7358 1.6539 N 0 0 0 0 0 0 -3.3186 8.6600 1.8440 C 0 0 0 0 0 0 -4.5077 8.4316 1.6230 O 0 0 0 0 0 0 -2.8651 9.9620 2.4371 C 0 0 0 0 0 0 -1.5552 10.4590 2.2245 C 0 0 0 0 0 0 -1.1464 11.6738 2.8139 C 0 0 0 0 0 0 -2.0430 12.4045 3.6184 C 0 0 0 0 0 0 -3.3527 11.9255 3.8076 C 0 0 0 0 0 0 -3.7697 10.7218 3.2102 C 0 0 0 0 0 0 -4.4917 12.8142 4.8667 S 0 0 0 0 0 0 -3.7847 13.8960 5.5685 O 0 0 0 0 0 0 -5.7464 13.0510 4.1401 O 0 0 0 0 0 0 -4.8853 11.6496 6.0636 N 0 0 0 0 0 0 -4.0269 10.8020 6.6459 C 0 0 0 0 0 0 -2.9305 11.2776 7.3926 C 0 0 0 0 0 0 -2.0312 10.3669 7.9768 C 0 0 0 0 0 0 -2.2290 8.9828 7.8130 C 0 0 0 0 0 0 -3.3230 8.5074 7.0630 C 0 0 0 0 0 0 -4.2322 9.4170 6.4687 C 0 0 0 0 0 0 -5.3147 9.0391 5.7003 O 0 0 0 0 0 0 -5.3951 7.6847 5.2810 C 0 0 0 0 0 0 -1.2130 3.2268 0.7688 N 0 0 0 0 0 0 -1.4815 1.9587 1.0639 C 0 0 0 0 0 0 -2.5869 1.4478 0.9825 O 0 0 0 0 0 0 -0.4318 1.2724 1.4722 N 0 0 0 0 0 0 -3.3786 6.0899 -1.5586 H 0 0 0 0 0 0 -3.8211 4.8432 -2.7125 H 0 0 0 0 0 0 -4.5108 4.8149 -1.0995 H 0 0 0 0 0 0 -2.7261 3.1171 -1.4111 H 0 0 0 0 0 0 -0.3537 3.7495 -1.7526 H 0 0 0 0 0 0 -1.3540 4.3175 -3.0754 H 0 0 0 0 0 0 -0.8001 5.4502 -1.8489 H 0 0 0 0 0 0 -3.7184 6.4025 0.9675 H 0 0 0 0 0 0 -1.3836 7.8053 1.8445 H 0 0 0 0 0 0 -0.8502 9.9174 1.6096 H 0 0 0 0 0 0 -0.1434 12.0438 2.6548 H 0 0 0 0 0 0 -1.7380 13.3282 4.0895 H 0 0 0 0 0 0 -4.7800 10.3740 3.3762 H 0 0 0 0 0 0 -5.7321 11.1700 5.7975 H 0 0 0 0 0 0 -2.7808 12.3408 7.5213 H 0 0 0 0 0 0 -1.1934 10.7323 8.5530 H 0 0 0 0 0 0 -1.5406 8.2835 8.2657 H 0 0 0 0 0 0 -3.4455 7.4404 6.9601 H 0 0 0 0 0 0 -4.4914 7.3746 4.7540 H 0 0 0 0 0 0 -5.5704 7.0165 6.1249 H 0 0 0 0 0 0 -6.2313 7.5715 4.5910 H 0 0 0 0 0 0 -0.2937 3.6154 0.9144 H 0 0 0 0 0 0 -0.6058 0.3065 1.7010 H 0 0 0 0 0 0 0.4878 1.6694 1.5415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04522026 > 4_R_30_6_2_5 > -106.283 > 9.78544e-05 > 1 > 4_R_30_6_2_5 $$$$ ZINC04522148 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.1974 1.3044 1.3874 C 0 0 0 0 0 0 -0.3953 2.0808 2.5725 C 0 0 0 0 0 0 -0.2071 3.6129 2.4850 C 0 0 2 0 0 0 -0.5727 3.9199 1.5028 H 0 0 0 0 0 0 1.2906 3.9959 2.5532 C 0 0 0 0 0 0 -1.0990 4.3295 3.5415 C 0 0 2 0 0 0 -2.1095 3.9152 3.5089 H 0 0 0 0 0 0 -1.1944 5.8414 3.2589 C 0 0 0 0 0 0 -0.3334 6.6225 3.6726 O 0 0 0 0 0 0 -2.2345 6.2651 2.5396 N 0 0 0 0 0 0 -2.3738 7.6308 2.2699 N 0 0 0 0 0 0 -3.3545 8.0557 1.4706 C 0 0 0 0 0 0 -4.1715 7.2830 0.9693 O 0 0 0 0 0 0 -3.4522 9.5423 1.2747 C 0 0 0 0 0 0 -2.2994 10.3621 1.2806 C 0 0 0 0 0 0 -2.4119 11.7526 1.0829 C 0 0 0 0 0 0 -3.6742 12.3462 0.8737 C 0 0 0 0 0 0 -4.8220 11.5255 0.8384 C 0 0 0 0 0 0 -4.7103 10.1358 1.0361 C 0 0 0 0 0 0 -3.7456 13.6771 0.6966 N 0 0 0 0 0 0 -5.0524 14.7559 1.0050 S 0 0 0 0 0 0 -4.4364 16.0902 1.0269 O 0 0 0 0 0 0 -6.1175 14.4074 0.0540 O 0 0 0 0 0 0 -5.6236 14.4076 2.6568 C 0 0 0 0 0 0 -5.0516 14.8475 3.8213 C 0 0 0 0 0 0 -5.7405 14.3903 4.9854 C 0 0 0 0 0 0 -6.8288 13.6102 4.6870 C 0 0 0 0 0 0 -7.0322 13.4251 2.9625 S 0 0 0 0 0 0 -0.5366 4.1222 4.8739 N 0 0 0 0 0 0 -1.2411 4.2926 5.9918 C 0 0 0 0 0 0 -2.4399 4.5236 6.0241 O 0 0 0 0 0 0 -0.5283 4.1877 7.0967 N 0 0 0 0 0 0 -0.0479 0.2445 1.4616 H 0 0 0 0 0 0 1.2839 1.3809 1.3531 H 0 0 0 0 0 0 -0.1971 1.6668 0.4377 H 0 0 0 0 0 0 -1.4613 1.8527 2.6183 H 0 0 0 0 0 0 0.0277 1.7018 3.5039 H 0 0 0 0 0 0 1.8436 3.5810 1.7110 H 0 0 0 0 0 0 1.4400 5.0747 2.5117 H 0 0 0 0 0 0 1.7654 3.6305 3.4634 H 0 0 0 0 0 0 -3.0048 5.7231 2.1672 H 0 0 0 0 0 0 -1.6841 8.1835 2.7619 H 0 0 0 0 0 0 -1.3184 9.9343 1.4281 H 0 0 0 0 0 0 -1.5166 12.3573 1.0968 H 0 0 0 0 0 0 -5.7995 11.9443 0.6477 H 0 0 0 0 0 0 -5.5988 9.5204 1.0013 H 0 0 0 0 0 0 -2.8763 14.1643 0.5634 H 0 0 0 0 0 0 -4.1740 15.4759 3.8645 H 0 0 0 0 0 0 -5.4184 14.6479 5.9846 H 0 0 0 0 0 0 -7.5249 13.1367 5.3655 H 0 0 0 0 0 0 0.4596 4.0054 4.9137 H 0 0 0 0 0 0 0.4603 4.0150 7.0976 H 0 0 0 0 0 0 -1.0387 4.3194 7.9555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04522148 > 3_S_6_2_5_4 > 6_R_29_8_3_7 > -88.9103 > 5.04108e-05 > 1 > 3_S_6_2_5_4 > 6_R_29_8_3_7 $$$$ ZINC04528694 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.3879 -1.7079 -4.2712 C 0 0 0 0 0 0 4.3750 -0.7202 -4.3946 O 0 0 0 0 0 0 4.2510 0.2089 -3.3867 C 0 0 0 0 0 0 3.1701 1.1072 -3.4778 C 0 0 0 0 0 0 2.9524 2.0777 -2.4823 C 0 0 0 0 0 0 3.8252 2.1658 -1.3791 C 0 0 0 0 0 0 4.9229 1.2866 -1.2908 C 0 0 0 0 0 0 5.1308 0.3078 -2.2809 C 0 0 0 0 0 0 3.6085 3.0528 -0.3945 N 0 0 0 0 0 0 2.1156 3.4074 0.3924 S 0 0 0 0 0 0 1.4057 4.3447 -0.4896 O 0 0 0 0 0 0 2.4975 3.7699 1.7638 O 0 0 0 0 0 0 1.2669 1.8283 0.4164 C 0 0 0 0 0 0 -0.0543 1.7288 -0.0495 C 0 0 0 0 0 0 -0.6821 0.4697 -0.0724 C 0 0 0 0 0 0 0.0119 -0.6871 0.3398 C 0 0 0 0 0 0 1.3573 -0.5938 0.8008 C 0 0 0 0 0 0 1.9590 0.6874 0.8581 C 0 0 0 0 0 0 2.1615 -1.7978 1.1772 C 0 0 0 0 0 0 1.6960 -2.9384 1.2573 O 0 0 0 0 0 0 3.4721 -1.5199 1.3704 O 0 0 0 0 0 0 4.4447 -2.5571 1.4893 C 0 0 0 0 0 0 4.7378 -3.1574 0.1070 C 0 0 0 0 0 0 5.6663 -2.7232 -0.5714 O 0 0 0 0 0 0 3.9021 -4.1124 -0.3192 N 0 0 0 0 0 0 3.8120 -4.6412 -1.6742 C 0 0 1 0 0 0 4.6810 -4.3312 -2.2576 H 0 0 0 0 0 0 3.8294 -6.1801 -1.6106 C 0 0 0 0 0 0 3.3383 -6.8173 -2.9123 C 0 0 0 0 0 0 1.8985 -6.3929 -3.2167 C 0 0 0 0 0 0 1.6923 -4.8903 -3.1201 C 0 0 0 0 0 0 2.5932 -4.0622 -2.4008 C 0 0 0 0 0 0 2.3591 -2.6680 -2.3648 C 0 0 0 0 0 0 1.2367 -2.1069 -2.9994 C 0 0 0 0 0 0 0.3369 -2.9352 -3.6916 C 0 0 0 0 0 0 0.5681 -4.3213 -3.7554 C 0 0 0 0 0 0 -0.6604 -1.8731 0.2535 O 0 0 0 0 0 0 6.3829 -1.2624 -4.3028 H 0 0 0 0 0 0 5.2792 -2.2797 -3.3495 H 0 0 0 0 0 0 5.3114 -2.4080 -5.1028 H 0 0 0 0 0 0 2.4964 1.0434 -4.3197 H 0 0 0 0 0 0 2.1128 2.7525 -2.5740 H 0 0 0 0 0 0 5.6029 1.3334 -0.4529 H 0 0 0 0 0 0 5.9703 -0.3613 -2.1646 H 0 0 0 0 0 0 4.3961 3.2641 0.1957 H 0 0 0 0 0 0 -0.5735 2.6131 -0.3900 H 0 0 0 0 0 0 -1.6991 0.3856 -0.4283 H 0 0 0 0 0 0 2.9744 0.8220 1.2000 H 0 0 0 0 0 0 5.3627 -2.1268 1.8902 H 0 0 0 0 0 0 4.1279 -3.3306 2.1913 H 0 0 0 0 0 0 3.1245 -4.3326 0.2883 H 0 0 0 0 0 0 4.8316 -6.5325 -1.3634 H 0 0 0 0 0 0 3.1766 -6.5232 -0.8066 H 0 0 0 0 0 0 3.4046 -7.9042 -2.8572 H 0 0 0 0 0 0 3.9896 -6.5064 -3.7305 H 0 0 0 0 0 0 1.2141 -6.8716 -2.5152 H 0 0 0 0 0 0 1.6161 -6.7375 -4.2126 H 0 0 0 0 0 0 3.0472 -2.0104 -1.8552 H 0 0 0 0 0 0 1.0696 -1.0403 -2.9572 H 0 0 0 0 0 0 -0.5266 -2.5061 -4.1788 H 0 0 0 0 0 0 -0.1259 -4.9485 -4.2960 H 0 0 0 0 0 0 -0.1294 -2.6257 0.4888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC04528694 > 26_S_25_32_28_27 > -34.9634 > 0.000115353 > 1 > 26_S_25_32_28_27 $$$$ ZINC04528719 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.8791 10.2632 4.5330 C 0 0 0 0 0 0 2.1025 10.5887 3.8898 O 0 0 0 0 0 0 2.0488 11.1236 2.6219 C 0 0 0 0 0 0 3.2782 11.4196 2.0026 C 0 0 0 0 0 0 3.3211 11.9663 0.7064 C 0 0 0 0 0 0 2.1256 12.2214 0.0024 C 0 0 0 0 0 0 0.8908 11.9410 0.6215 C 0 0 0 0 0 0 0.8493 11.3931 1.9184 C 0 0 0 0 0 0 2.1313 12.7351 -1.2399 N 0 0 0 0 0 0 3.2996 12.5463 -2.4930 S 0 0 0 0 0 0 4.5085 13.2461 -2.0343 O 0 0 0 0 0 0 2.5939 12.9501 -3.7171 O 0 0 0 0 0 0 3.5889 10.7781 -2.5323 C 0 0 0 0 0 0 2.6220 9.9335 -3.1074 C 0 0 0 0 0 0 2.8288 8.5396 -3.1219 C 0 0 0 0 0 0 4.0096 7.9883 -2.5641 C 0 0 0 0 0 0 4.9691 8.8487 -1.9865 C 0 0 0 0 0 0 4.7633 10.2423 -1.9718 C 0 0 0 0 0 0 4.2947 6.5988 -2.5236 N 0 0 0 0 0 0 3.6993 5.5659 -3.1417 C 0 0 0 0 0 0 2.7552 5.6632 -3.9210 O 0 0 0 0 0 0 4.2908 4.1758 -2.8608 C 0 0 2 0 0 0 3.7774 3.5017 -3.5479 H 0 0 0 0 0 0 3.9762 3.6754 -1.4291 C 0 0 0 0 0 0 4.2953 2.1905 -1.2086 C 0 0 0 0 0 0 3.8304 1.5912 0.4369 S 0 0 0 0 0 0 4.3643 -0.1359 0.3093 C 0 0 0 0 0 0 5.7142 4.0799 -3.2216 N 0 0 0 0 0 0 6.7451 4.6252 -2.5722 C 0 0 0 0 0 0 6.6360 5.3758 -1.6140 O 0 0 0 0 0 0 7.9236 4.3123 -3.0728 N 0 0 0 0 0 0 0.2578 11.1479 4.6786 H 0 0 0 0 0 0 0.3191 9.5155 3.9698 H 0 0 0 0 0 0 1.0906 9.8440 5.5166 H 0 0 0 0 0 0 4.2000 11.2281 2.5318 H 0 0 0 0 0 0 4.2819 12.1966 0.2710 H 0 0 0 0 0 0 -0.0385 12.1343 0.1061 H 0 0 0 0 0 0 -0.1174 11.1885 2.3515 H 0 0 0 0 0 0 1.2502 13.0698 -1.5921 H 0 0 0 0 0 0 1.7253 10.3603 -3.5320 H 0 0 0 0 0 0 2.0643 7.9167 -3.5608 H 0 0 0 0 0 0 5.8721 8.4435 -1.5507 H 0 0 0 0 0 0 5.4971 10.9015 -1.5315 H 0 0 0 0 0 0 5.1126 6.3239 -1.9795 H 0 0 0 0 0 0 2.9132 3.8266 -1.2324 H 0 0 0 0 0 0 4.4949 4.2754 -0.6805 H 0 0 0 0 0 0 5.3627 2.0154 -1.3453 H 0 0 0 0 0 0 3.7754 1.5853 -1.9519 H 0 0 0 0 0 0 4.1532 -0.6624 1.2403 H 0 0 0 0 0 0 3.8364 -0.6420 -0.4991 H 0 0 0 0 0 0 5.4360 -0.1927 0.1178 H 0 0 0 0 0 0 5.8993 3.5493 -4.0552 H 0 0 0 0 0 0 8.0493 3.7079 -3.8652 H 0 0 0 0 0 0 8.7185 4.7194 -2.6035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04528719 > 22_S_28_20_24_23 > -86.0635 > 8.04313e-05 > 1 > 22_S_28_20_24_23 $$$$ ZINC04619155 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.1624 2.4284 1.1241 C 0 0 0 0 0 0 -2.6187 1.2926 1.9394 C 0 0 0 0 0 0 -2.9515 0.8995 3.2117 C 0 0 0 0 0 0 -2.1841 -0.2725 3.5276 C 0 0 0 0 0 0 -2.0992 -1.1603 4.6288 C 0 0 0 0 0 0 -1.1745 -2.2214 4.6630 C 0 0 0 0 0 0 -0.3144 -2.4233 3.5576 C 0 0 0 0 0 0 -0.3910 -1.5728 2.4402 C 0 0 0 0 0 0 -1.3183 -0.5140 2.4227 C 0 0 0 0 0 0 -1.6014 0.4590 1.4681 N 0 0 0 0 0 0 -0.9312 0.5889 0.1805 C 0 0 0 0 0 0 0.0959 1.7093 0.2062 C 0 0 0 0 0 0 1.1990 1.6421 1.0846 C 0 0 0 0 0 0 2.1528 2.6781 1.1061 C 0 0 0 0 0 0 2.0089 3.7858 0.2487 C 0 0 0 0 0 0 0.9120 3.8558 -0.6314 C 0 0 0 0 0 0 -0.0415 2.8194 -0.6541 C 0 0 0 0 0 0 -1.1773 -3.0056 5.7932 O 0 0 0 0 0 0 -0.0762 -3.8933 5.9916 C 0 0 0 0 0 0 -0.2137 -4.5589 7.3613 C 0 0 0 0 0 0 0.7665 -4.9574 7.9769 O 0 0 0 0 0 0 -1.4395 -4.6903 7.8543 N 0 0 0 0 0 0 -3.9556 1.4960 4.1354 C 0 0 0 0 0 0 -5.1037 1.7200 3.7626 O 0 0 0 0 0 0 -3.5426 1.8148 5.3883 N 0 0 0 0 0 0 -2.1510 2.1081 5.7643 C 0 0 0 0 0 0 -1.9702 3.6264 5.9630 C 0 0 0 0 0 0 -4.3749 3.7967 6.5841 C 0 0 0 0 0 0 -4.4974 2.2745 6.4035 C 0 0 0 0 0 0 -2.8057 5.6419 7.1581 C 0 0 0 0 0 0 -3.2182 5.9536 8.6048 C 0 0 0 0 0 0 -2.7186 4.9026 9.4162 O 0 0 0 0 0 0 -3.4893 2.0849 0.1425 H 0 0 0 0 0 0 -4.0244 2.8945 1.6003 H 0 0 0 0 0 0 -2.4072 3.2007 0.9785 H 0 0 0 0 0 0 -2.7538 -1.0273 5.4752 H 0 0 0 0 0 0 0.4039 -3.2302 3.5365 H 0 0 0 0 0 0 0.2632 -1.7422 1.5985 H 0 0 0 0 0 0 -1.6764 0.7591 -0.5970 H 0 0 0 0 0 0 -0.4367 -0.3478 -0.0765 H 0 0 0 0 0 0 1.3205 0.7922 1.7405 H 0 0 0 0 0 0 3.0011 2.6186 1.7728 H 0 0 0 0 0 0 2.7457 4.5764 0.2575 H 0 0 0 0 0 0 0.8075 4.7009 -1.2970 H 0 0 0 0 0 0 -0.8750 2.8799 -1.3393 H 0 0 0 0 0 0 -0.0638 -4.6749 5.2309 H 0 0 0 0 0 0 0.8713 -3.3531 5.9506 H 0 0 0 0 0 0 -2.2104 -4.3341 7.3110 H 0 0 0 0 0 0 -1.5609 -5.1449 8.7443 H 0 0 0 0 0 0 -1.9165 1.5712 6.6850 H 0 0 0 0 0 0 -1.4149 1.7660 5.0369 H 0 0 0 0 0 0 -2.0532 4.1317 4.9984 H 0 0 0 0 0 0 -0.9631 3.8239 6.3350 H 0 0 0 0 0 0 -4.7010 4.2989 5.6708 H 0 0 0 0 0 0 -5.0479 4.1216 7.3788 H 0 0 0 0 0 0 -5.5283 2.0068 6.1590 H 0 0 0 0 0 0 -4.2860 1.7617 7.3432 H 0 0 0 0 0 0 -1.7524 5.9079 7.0481 H 0 0 0 0 0 0 -3.3548 6.2515 6.4381 H 0 0 0 0 0 0 -2.8101 6.9145 8.9259 H 0 0 0 0 0 0 -4.3032 6.0131 8.7107 H 0 0 0 0 0 0 -2.7844 5.1577 10.3329 H 0 0 0 0 0 0 -2.9765 4.1915 6.9013 N 0 3 0 0 0 0 -2.7695 3.8187 7.8272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 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 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 63 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04619155 > 33.444 > 6.29893e-05 > 1 $$$$ ZINC04619174 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.1322 2.6850 1.4206 C 0 0 0 0 0 0 -3.5412 1.4502 2.0381 C 0 0 0 0 0 0 -3.6716 0.9608 3.3174 C 0 0 0 0 0 0 -2.9606 -0.2845 3.3865 C 0 0 0 0 0 0 -2.7436 -1.2716 4.3795 C 0 0 0 0 0 0 -1.9382 -2.4040 4.1489 C 0 0 0 0 0 0 -1.3245 -2.5650 2.8839 C 0 0 0 0 0 0 -1.5282 -1.6082 1.8737 C 0 0 0 0 0 0 -2.3411 -0.4851 2.1198 C 0 0 0 0 0 0 -2.7076 0.5911 1.3157 N 0 0 0 0 0 0 -2.2839 0.7846 -0.0669 C 0 0 0 0 0 0 -1.3234 1.9556 -0.1966 C 0 0 0 0 0 0 -0.1214 1.9726 0.5434 C 0 0 0 0 0 0 0.7693 3.0569 0.4239 C 0 0 0 0 0 0 0.4636 4.1279 -0.4376 C 0 0 0 0 0 0 -0.7324 4.1134 -1.1808 C 0 0 0 0 0 0 -1.6236 3.0292 -1.0621 C 0 0 0 0 0 0 -1.8057 -3.2921 5.1922 O 0 0 0 0 0 0 -0.8845 -4.3743 5.0410 C 0 0 0 0 0 0 -0.8746 -5.2092 6.3228 C 0 0 0 0 0 0 0.0088 -6.0275 6.5438 O 0 0 0 0 0 0 -1.8670 -5.0152 7.1829 N 0 0 0 0 0 0 -4.4080 1.5216 4.4788 C 0 0 0 0 0 0 -4.9886 0.8356 5.3174 O 0 0 0 0 0 0 -4.3096 2.8494 4.6105 N 0 0 0 0 0 0 -4.9283 3.6020 5.6949 C 0 0 0 0 0 0 -4.1986 3.3737 7.0402 C 0 0 0 0 0 0 -4.9350 5.4596 8.1958 C 0 0 0 0 0 0 -5.6730 6.0079 9.4328 C 0 0 0 0 0 0 -5.0605 5.4874 10.6034 O 0 0 0 0 0 0 -5.1424 4.0720 10.6887 C 0 0 0 0 0 0 -4.3824 3.4624 9.4964 C 0 0 0 0 0 0 -4.4558 2.5023 0.3961 H 0 0 0 0 0 0 -5.0115 3.0281 1.9646 H 0 0 0 0 0 0 -3.4029 3.4955 1.3991 H 0 0 0 0 0 0 -3.2114 -1.1557 5.3448 H 0 0 0 0 0 0 -0.6983 -3.4162 2.6595 H 0 0 0 0 0 0 -1.0568 -1.7469 0.9133 H 0 0 0 0 0 0 -3.1652 0.9273 -0.6925 H 0 0 0 0 0 0 -1.7944 -0.1150 -0.4382 H 0 0 0 0 0 0 0.1212 1.1516 1.2032 H 0 0 0 0 0 0 1.6912 3.0635 0.9876 H 0 0 0 0 0 0 1.1508 4.9562 -0.5353 H 0 0 0 0 0 0 -0.9615 4.9312 -1.8491 H 0 0 0 0 0 0 -2.5348 3.0252 -1.6427 H 0 0 0 0 0 0 -1.1774 -5.0228 4.2141 H 0 0 0 0 0 0 0.1236 -4.0018 4.8521 H 0 0 0 0 0 0 -2.5586 -4.3211 6.9431 H 0 0 0 0 0 0 -1.8985 -5.5594 8.0285 H 0 0 0 0 0 0 -3.7848 3.3371 3.8974 H 0 0 0 0 0 0 -4.9131 4.6552 5.4143 H 0 0 0 0 0 0 -5.9781 3.3102 5.7698 H 0 0 0 0 0 0 -4.1038 2.3018 7.2221 H 0 0 0 0 0 0 -3.1787 3.7597 6.9870 H 0 0 0 0 0 0 -3.9134 5.8451 8.1830 H 0 0 0 0 0 0 -5.4257 5.8364 7.2980 H 0 0 0 0 0 0 -6.7329 5.7481 9.4109 H 0 0 0 0 0 0 -5.6136 7.0968 9.4562 H 0 0 0 0 0 0 -6.1852 3.7499 10.7036 H 0 0 0 0 0 0 -4.6952 3.7461 11.6288 H 0 0 0 0 0 0 -4.4623 2.3742 9.5350 H 0 0 0 0 0 0 -3.3203 3.7020 9.5820 H 0 0 0 0 0 0 -4.9099 3.9711 8.2018 N 0 3 0 0 0 0 -5.8665 3.6463 8.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 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 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04619174 > 15.9204 > 5.64683e-05 > 1 $$$$ ZINC04619253 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -3.8750 -0.0261 2.7157 C 0 0 0 0 0 0 -2.8158 0.6602 3.5262 C 0 0 0 0 0 0 -1.5114 0.9391 3.1978 C 0 0 0 0 0 0 -0.8905 1.5519 4.3404 C 0 0 0 0 0 0 0.4090 2.0165 4.6637 C 0 0 0 0 0 0 0.6935 2.6463 5.8904 C 0 0 0 0 0 0 -0.3397 2.7990 6.8452 C 0 0 0 0 0 0 -1.6322 2.3199 6.5662 C 0 0 0 0 0 0 -1.9009 1.6998 5.3328 C 0 0 0 0 0 0 -3.0625 1.1379 4.8149 N 0 0 0 0 0 0 -4.3312 1.0595 5.5245 C 0 0 0 0 0 0 -5.1833 2.3166 5.2991 C 0 0 0 0 0 0 -6.4958 2.2535 6.0536 C 0 0 0 0 0 0 -7.6084 1.5970 5.4898 C 0 0 0 0 0 0 -8.8272 1.5322 6.1935 C 0 0 0 0 0 0 -8.9482 2.1254 7.4748 C 0 0 0 0 0 0 -7.8296 2.7782 8.0288 C 0 0 0 0 0 0 -6.6104 2.8438 7.3280 C 0 0 0 0 0 0 -10.0982 2.1107 8.2326 O 0 0 0 0 0 0 -11.2394 1.4480 7.7085 C 0 0 0 0 0 0 1.9873 3.0727 6.0789 O 0 0 0 0 0 0 2.2324 4.0069 7.1303 C 0 0 0 0 0 0 3.6870 4.4705 7.0499 C 0 0 0 0 0 0 4.0177 5.5955 7.4015 O 0 0 0 0 0 0 4.5771 3.6024 6.5841 N 0 0 0 0 0 0 -0.7804 0.6129 1.9396 C 0 0 0 0 0 0 -0.8675 -0.5010 1.4310 O 0 0 0 0 0 0 -0.0379 1.5939 1.3663 N 0 0 0 0 0 0 0.8902 1.2957 0.2682 C 0 0 0 0 0 0 0.3359 1.8333 -1.0611 C 0 0 0 0 0 0 -0.8394 3.6214 0.2015 C 0 0 0 0 0 0 -0.2885 3.0357 1.5171 C 0 0 0 0 0 0 -0.4330 3.8825 -2.2422 C 0 0 0 0 0 0 0.0496 5.3394 -2.3171 C 0 0 0 0 0 0 1.3721 5.3671 -1.8044 O 0 0 0 0 0 0 -4.1016 -1.0077 3.1334 H 0 0 0 0 0 0 -4.7982 0.5530 2.6976 H 0 0 0 0 0 0 -3.5626 -0.1771 1.6828 H 0 0 0 0 0 0 1.2132 1.8968 3.9557 H 0 0 0 0 0 0 -0.1626 3.2641 7.8044 H 0 0 0 0 0 0 -2.4133 2.4226 7.3045 H 0 0 0 0 0 0 -4.8708 0.1660 5.2098 H 0 0 0 0 0 0 -4.1309 0.9256 6.5884 H 0 0 0 0 0 0 -4.6331 3.2045 5.6138 H 0 0 0 0 0 0 -5.3921 2.4478 4.2370 H 0 0 0 0 0 0 -7.5342 1.1364 4.5157 H 0 0 0 0 0 0 -9.6561 1.0206 5.7294 H 0 0 0 0 0 0 -7.9121 3.2325 9.0056 H 0 0 0 0 0 0 -5.7679 3.3485 7.7780 H 0 0 0 0 0 0 -11.5751 1.9077 6.7781 H 0 0 0 0 0 0 -11.0426 0.3886 7.5391 H 0 0 0 0 0 0 -12.0576 1.5202 8.4250 H 0 0 0 0 0 0 1.5746 4.8735 7.0427 H 0 0 0 0 0 0 2.0721 3.5467 8.1061 H 0 0 0 0 0 0 4.2511 2.6935 6.2945 H 0 0 0 0 0 0 5.5459 3.8733 6.5434 H 0 0 0 0 0 0 1.1037 0.2277 0.1781 H 0 0 0 0 0 0 1.8528 1.7585 0.4919 H 0 0 0 0 0 0 1.0685 1.6626 -1.8521 H 0 0 0 0 0 0 -0.5628 1.2777 -1.3372 H 0 0 0 0 0 0 -0.9286 4.7044 0.2990 H 0 0 0 0 0 0 -1.8474 3.2383 0.0300 H 0 0 0 0 0 0 0.6467 3.5266 1.7923 H 0 0 0 0 0 0 -0.9900 3.2756 2.3162 H 0 0 0 0 0 0 0.0166 3.3406 -3.0767 H 0 0 0 0 0 0 -1.5142 3.8046 -2.3707 H 0 0 0 0 0 0 0.0287 5.7025 -3.3470 H 0 0 0 0 0 0 -0.5845 6.0049 -1.7281 H 0 0 0 0 0 0 1.7696 6.2095 -2.0107 H 0 0 0 0 0 0 0.0195 3.2816 -0.9642 N 0 3 0 0 0 0 0.9016 3.7762 -0.8355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 70 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 70 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 33 70 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC04619253 > 35.0021 > 6.38319e-05 > 1 $$$$ ZINC04619258 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -1.0985 -2.5456 2.6055 C 0 0 0 0 0 0 -0.9663 -2.9444 1.1639 C 0 0 0 0 0 0 -0.8576 -2.1643 0.0341 C 0 0 0 0 0 0 -0.8287 -3.0396 -1.1043 C 0 0 0 0 0 0 -0.7611 -2.8738 -2.5099 C 0 0 0 0 0 0 -0.7090 -3.9705 -3.3930 C 0 0 0 0 0 0 -0.7275 -5.2830 -2.8628 C 0 0 0 0 0 0 -0.8055 -5.4806 -1.4726 C 0 0 0 0 0 0 -0.8611 -4.3727 -0.6076 C 0 0 0 0 0 0 -0.9472 -4.2874 0.7779 N 0 0 0 0 0 0 -1.0084 -5.4374 1.6697 C 0 0 0 0 0 0 0.3935 -5.8986 2.0926 C 0 0 0 0 0 0 0.3393 -7.1096 3.0020 C 0 0 0 0 0 0 0.2094 -6.9473 4.3962 C 0 0 0 0 0 0 0.1522 -8.0737 5.2404 C 0 0 0 0 0 0 0.2237 -9.3811 4.6983 C 0 0 0 0 0 0 0.3524 -9.5313 3.3036 C 0 0 0 0 0 0 0.4098 -8.4074 2.4578 C 0 0 0 0 0 0 0.1752 -10.5365 5.4466 O 0 0 0 0 0 0 0.0450 -10.4192 6.8556 C 0 0 0 0 0 0 -0.6458 -3.6797 -4.7369 O 0 0 0 0 0 0 -0.4473 -4.7608 -5.6501 C 0 0 0 0 0 0 -0.3732 -4.2083 -7.0747 C 0 0 0 0 0 0 0.0549 -4.8863 -7.9999 O 0 0 0 0 0 0 -0.7984 -2.9658 -7.2682 N 0 0 0 0 0 0 -0.8087 -0.6864 -0.1075 C 0 0 0 0 0 0 -1.3521 -0.0718 -1.0221 O 0 0 0 0 0 0 -0.0353 -0.0632 0.7894 N 0 0 0 0 0 0 0.1698 1.3808 0.8120 C 0 0 0 0 0 0 1.0403 1.8560 -0.3768 C 0 0 0 0 0 0 -0.0177 4.0364 -0.9160 C 0 0 0 0 0 0 0.2013 5.5596 -0.9844 C 0 0 0 0 0 0 1.3327 5.8264 -1.8003 O 0 0 0 0 0 0 2.5332 5.2703 -1.2851 C 0 0 0 0 0 0 2.3874 3.7378 -1.2319 C 0 0 0 0 0 0 -1.9786 -3.0055 3.0560 H 0 0 0 0 0 0 -0.2261 -2.8580 3.1798 H 0 0 0 0 0 0 -1.2185 -1.4705 2.7277 H 0 0 0 0 0 0 -0.7521 -1.8761 -2.9205 H 0 0 0 0 0 0 -0.6914 -6.1549 -3.4995 H 0 0 0 0 0 0 -0.8275 -6.4838 -1.0754 H 0 0 0 0 0 0 -1.6139 -5.1974 2.5429 H 0 0 0 0 0 0 -1.5331 -6.2480 1.1625 H 0 0 0 0 0 0 0.9905 -6.1408 1.2120 H 0 0 0 0 0 0 0.9197 -5.0925 2.6046 H 0 0 0 0 0 0 0.1514 -5.9587 4.8270 H 0 0 0 0 0 0 0.0526 -7.9093 6.3022 H 0 0 0 0 0 0 0.4073 -10.5240 2.8808 H 0 0 0 0 0 0 0.5071 -8.5512 1.3915 H 0 0 0 0 0 0 0.8904 -9.8848 7.2910 H 0 0 0 0 0 0 -0.8827 -9.9150 7.1296 H 0 0 0 0 0 0 0.0216 -11.4148 7.2985 H 0 0 0 0 0 0 0.4793 -5.2921 -5.4267 H 0 0 0 0 0 0 -1.2757 -5.4690 -5.6017 H 0 0 0 0 0 0 -1.1321 -2.4593 -6.4621 H 0 0 0 0 0 0 -0.7777 -2.5776 -8.1962 H 0 0 0 0 0 0 0.4020 -0.6432 1.4913 H 0 0 0 0 0 0 -0.8112 1.8587 0.8045 H 0 0 0 0 0 0 0.6388 1.6455 1.7602 H 0 0 0 0 0 0 2.0211 1.3861 -0.2817 H 0 0 0 0 0 0 0.6388 1.5121 -1.3320 H 0 0 0 0 0 0 -0.2832 3.6669 -1.9091 H 0 0 0 0 0 0 -0.8718 3.8287 -0.2710 H 0 0 0 0 0 0 0.3415 5.9859 0.0105 H 0 0 0 0 0 0 -0.6722 6.0476 -1.4188 H 0 0 0 0 0 0 2.7518 5.6841 -0.2990 H 0 0 0 0 0 0 3.3617 5.5488 -1.9377 H 0 0 0 0 0 0 3.2955 3.3013 -0.8118 H 0 0 0 0 0 0 2.2926 3.3479 -2.2478 H 0 0 0 0 0 0 1.2023 3.3342 -0.4284 N 0 3 0 0 0 0 1.3757 3.6453 0.5178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 70 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 31 70 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC04619258 > 17.9367 > 7.15536e-05 > 1 $$$$ ZINC04619441 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -0.9481 0.5389 10.6849 C 0 0 0 0 0 0 -0.1085 0.2834 9.4239 C 0 0 0 0 0 0 0.0432 0.4371 6.9502 C 0 0 0 0 0 0 -0.5597 -0.6684 6.0813 C 0 0 0 0 0 0 -2.0482 -0.6333 6.4606 C 0 0 0 0 0 0 -3.3597 0.3269 8.3273 C 0 0 0 0 0 0 -4.4765 -0.7206 8.4478 C 0 0 0 0 0 0 -0.2709 -0.4780 4.6602 N 0 0 0 0 0 0 -1.0389 -0.9068 3.6516 C 0 0 0 0 0 0 -1.8749 -1.7895 3.8017 O 0 0 0 0 0 0 -0.8882 -0.0966 2.4223 C 0 0 0 0 0 0 -0.7216 -0.4860 1.1177 C 0 0 0 0 0 0 -0.6471 0.6615 0.3178 N 0 0 0 0 0 0 -0.8161 1.7957 1.1090 C 0 0 0 0 0 0 -0.9826 1.3344 2.4434 C 0 0 0 0 0 0 -1.1999 2.3038 3.4539 C 0 0 0 0 0 0 -1.2208 3.6874 3.1752 C 0 0 0 0 0 0 -1.0519 4.1125 1.8433 C 0 0 0 0 0 0 -0.8459 3.1728 0.8136 C 0 0 0 0 0 0 -1.4252 4.6447 4.1461 O 0 0 0 0 0 0 -0.9418 4.3862 5.4653 C 0 0 0 0 0 0 -2.0646 3.8014 6.3349 C 0 0 0 0 0 0 -1.8593 2.8523 7.1070 O 0 0 0 0 0 0 -3.2665 4.3397 6.1795 N 0 0 0 0 0 0 -0.4241 0.6747 -1.1230 C 0 0 0 0 0 0 1.0450 0.4722 -1.4527 C 0 0 0 0 0 0 1.4637 -0.6782 -2.1548 C 0 0 0 0 0 0 2.8254 -0.8640 -2.4627 C 0 0 0 0 0 0 3.7742 0.1007 -2.0737 C 0 0 0 0 0 0 3.3610 1.2528 -1.3777 C 0 0 0 0 0 0 1.9996 1.4386 -1.0683 C 0 0 0 0 0 0 -0.6018 -1.8698 0.5527 C 0 0 0 0 0 0 -1.3545 1.5517 10.7115 H 0 0 0 0 0 0 -1.7681 -0.1706 10.8006 H 0 0 0 0 0 0 -0.3261 0.4320 11.5766 H 0 0 0 0 0 0 0.2747 -0.7394 9.4375 H 0 0 0 0 0 0 0.7674 0.9356 9.4664 H 0 0 0 0 0 0 1.0833 0.2145 7.2003 H 0 0 0 0 0 0 0.0545 1.3902 6.4209 H 0 0 0 0 0 0 -0.1420 -1.6332 6.3791 H 0 0 0 0 0 0 -2.5705 0.1299 5.8781 H 0 0 0 0 0 0 -2.5498 -1.5869 6.2806 H 0 0 0 0 0 0 -3.2520 0.8179 9.2941 H 0 0 0 0 0 0 -3.6743 1.1096 7.6346 H 0 0 0 0 0 0 -5.4026 -0.2542 8.7905 H 0 0 0 0 0 0 -4.7037 -1.1986 7.4932 H 0 0 0 0 0 0 -4.2330 -1.5037 9.1678 H 0 0 0 0 0 0 0.4719 0.1473 4.3703 H 0 0 0 0 0 0 -1.3819 1.9605 4.4508 H 0 0 0 0 0 0 -1.0770 5.1683 1.6066 H 0 0 0 0 0 0 -0.7175 3.5158 -0.2030 H 0 0 0 0 0 0 -0.0610 3.7425 5.4624 H 0 0 0 0 0 0 -0.6265 5.3344 5.9025 H 0 0 0 0 0 0 -3.3517 5.0699 5.4776 H 0 0 0 0 0 0 -4.0744 4.0812 6.7216 H 0 0 0 0 0 0 -0.7593 1.6241 -1.5408 H 0 0 0 0 0 0 -1.0383 -0.0947 -1.5916 H 0 0 0 0 0 0 0.7447 -1.4223 -2.4664 H 0 0 0 0 0 0 3.1425 -1.7431 -3.0058 H 0 0 0 0 0 0 4.8177 -0.0390 -2.3189 H 0 0 0 0 0 0 4.0894 1.9974 -1.0903 H 0 0 0 0 0 0 1.6914 2.3293 -0.5410 H 0 0 0 0 0 0 0.4011 -2.0458 0.1628 H 0 0 0 0 0 0 -0.8001 -2.6322 1.3059 H 0 0 0 0 0 0 -1.3124 -2.0280 -0.2589 H 0 0 0 0 0 0 -0.8333 0.5480 8.1489 N 0 3 1 0 0 0 -1.1578 1.5199 8.1372 H 0 0 0 0 0 0 -2.0685 -0.2823 7.8970 N 0 3 2 0 0 0 -1.9394 -1.1349 8.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 66 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 66 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 68 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 6 68 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 68 69 1 0 0 0 M CHG 2 66 1 68 1 M END > ZINC04619441 > 66_S_68_3_2_67 > 68_S_66_5_6_69 > 59.9015 > 6.42779e-05 > 1 > 66_S_68_3_2_67 > 68_S_66_5_6_69 $$$$ ZINC04619455 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 8.8644 -4.2524 -3.1290 C 0 0 0 0 0 0 8.5185 -5.2148 -2.0311 C 0 0 0 0 0 0 8.5270 -5.0213 -0.6709 C 0 0 0 0 0 0 8.1822 -6.2628 -0.0452 C 0 0 0 0 0 0 8.0584 -6.7186 1.2896 C 0 0 0 0 0 0 7.6239 -8.0224 1.5960 C 0 0 0 0 0 0 7.3132 -8.9118 0.5398 C 0 0 0 0 0 0 7.4431 -8.4931 -0.7968 C 0 0 0 0 0 0 7.8776 -7.1858 -1.0859 C 0 0 0 0 0 0 8.0831 -6.5166 -2.2900 N 0 0 0 0 0 0 7.8615 -7.0851 -3.6135 C 0 0 0 0 0 0 6.5826 -6.5412 -4.2292 C 0 0 0 0 0 0 5.3393 -6.7726 -3.6019 C 0 0 0 0 0 0 4.1536 -6.2671 -4.1693 C 0 0 0 0 0 0 4.2053 -5.5287 -5.3672 C 0 0 0 0 0 0 5.4428 -5.2986 -5.9986 C 0 0 0 0 0 0 6.6288 -5.8051 -5.4323 C 0 0 0 0 0 0 7.5346 -8.3449 2.9304 O 0 0 0 0 0 0 6.8608 -9.5533 3.2833 C 0 0 0 0 0 0 6.7803 -9.6504 4.8072 C 0 0 0 0 0 0 5.8931 -10.2889 5.3585 O 0 0 0 0 0 0 7.7134 -9.0165 5.5074 N 0 0 0 0 0 0 8.8371 -3.7966 0.1140 C 0 0 0 0 0 0 9.6701 -3.8132 1.0156 O 0 0 0 0 0 0 8.1164 -2.6807 -0.1647 N 0 0 0 0 0 0 8.3863 -1.4193 0.5325 C 0 0 0 0 0 0 7.3593 -1.2300 1.6632 C 0 0 0 0 0 0 5.7085 -2.5027 0.2993 C 0 0 0 0 0 0 6.7861 -2.6790 -0.7893 C 0 0 0 0 0 0 4.9620 -1.1387 2.2438 C 0 0 0 0 0 0 3.5865 -0.8354 1.6816 C 0 0 0 0 0 0 2.5956 -1.8532 1.6267 C 0 0 0 0 0 0 1.3176 -1.5863 1.0847 C 0 0 0 0 0 0 1.0643 -0.2903 0.6102 C 0 0 0 0 0 0 2.0203 0.7008 0.6688 C 0 0 0 0 0 0 3.2968 0.4662 1.2022 C 0 0 0 0 0 0 1.5200 1.8484 0.1493 O 0 0 0 0 0 0 0.1959 1.5561 -0.2252 C 0 0 0 0 0 0 -0.0682 0.2040 0.0524 O 0 0 0 0 0 0 9.5338 -4.7098 -3.8578 H 0 0 0 0 0 0 7.9687 -3.9219 -3.6552 H 0 0 0 0 0 0 9.3721 -3.3683 -2.7442 H 0 0 0 0 0 0 8.3084 -6.0525 2.1011 H 0 0 0 0 0 0 6.9841 -9.9237 0.7279 H 0 0 0 0 0 0 7.2101 -9.1835 -1.5931 H 0 0 0 0 0 0 8.7239 -6.8728 -4.2456 H 0 0 0 0 0 0 7.7956 -8.1709 -3.5468 H 0 0 0 0 0 0 5.2915 -7.3451 -2.6865 H 0 0 0 0 0 0 3.2023 -6.4556 -3.6926 H 0 0 0 0 0 0 3.2947 -5.1498 -5.8092 H 0 0 0 0 0 0 5.4805 -4.7423 -6.9245 H 0 0 0 0 0 0 7.5718 -5.6295 -5.9301 H 0 0 0 0 0 0 5.8507 -9.5702 2.8705 H 0 0 0 0 0 0 7.4028 -10.4244 2.9127 H 0 0 0 0 0 0 8.4123 -8.4945 5.0013 H 0 0 0 0 0 0 7.6992 -9.0809 6.5119 H 0 0 0 0 0 0 8.3282 -0.5973 -0.1828 H 0 0 0 0 0 0 9.4023 -1.3754 0.9331 H 0 0 0 0 0 0 7.5272 -0.2674 2.1498 H 0 0 0 0 0 0 7.5157 -1.9963 2.4260 H 0 0 0 0 0 0 5.6767 -3.3981 0.9239 H 0 0 0 0 0 0 4.7320 -2.4264 -0.1820 H 0 0 0 0 0 0 6.7369 -1.8637 -1.5129 H 0 0 0 0 0 0 6.5620 -3.5783 -1.3627 H 0 0 0 0 0 0 5.2481 -0.3094 2.8939 H 0 0 0 0 0 0 4.9289 -2.0283 2.8763 H 0 0 0 0 0 0 2.7987 -2.8467 2.0025 H 0 0 0 0 0 0 0.5516 -2.3479 1.0382 H 0 0 0 0 0 0 4.0139 1.2735 1.2415 H 0 0 0 0 0 0 0.0608 1.7461 -1.2910 H 0 0 0 0 0 0 -0.4937 2.1860 0.3393 H 0 0 0 0 0 0 5.9607 -1.3076 1.1573 N 0 3 0 0 0 0 5.8341 -0.5058 0.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 72 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 28 72 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 30 72 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 72 73 1 0 0 0 M CHG 1 72 1 M END > ZINC04619455 > 48.7206 > 6.48722e-05 > 1 $$$$ ZINC04619462 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 4.5479 2.4868 -0.9749 C 0 0 0 0 0 0 3.5334 2.4165 0.1776 C 0 0 0 0 0 0 1.4957 1.3081 1.0495 C 0 0 0 0 0 0 0.1362 1.0314 0.4249 C 0 0 0 0 0 0 0.1189 1.9675 -0.7829 C 0 0 0 0 0 0 1.6884 1.0824 -2.5029 C 0 0 0 0 0 0 1.1669 1.7777 -3.7700 C 0 0 0 0 0 0 -1.0045 1.1760 1.3190 N 0 0 0 0 0 0 -2.2281 0.7310 1.0104 C 0 0 0 0 0 0 -2.4508 0.2724 -0.1063 O 0 0 0 0 0 0 -3.2604 0.9251 2.0663 C 0 0 0 0 0 0 -4.6182 1.0894 1.9218 C 0 0 0 0 0 0 -5.1885 1.2462 3.1880 N 0 0 0 0 0 0 -4.1963 1.1897 4.1594 C 0 0 0 0 0 0 -2.9686 0.9501 3.4775 C 0 0 0 0 0 0 -1.8041 0.8119 4.2756 C 0 0 0 0 0 0 -1.8310 0.9851 5.6759 C 0 0 0 0 0 0 -3.0601 1.2202 6.3175 C 0 0 0 0 0 0 -4.2421 1.3184 5.5609 C 0 0 0 0 0 0 -0.6882 0.9246 6.4379 O 0 0 0 0 0 0 0.4143 1.7085 5.9803 C 0 0 0 0 0 0 1.3977 0.8200 5.2116 C 0 0 0 0 0 0 1.7574 1.1021 4.0648 O 0 0 0 0 0 0 1.7948 -0.2890 5.8226 N 0 0 0 0 0 0 -6.6025 1.4634 3.4628 C 0 0 0 0 0 0 -6.9747 2.9087 3.4021 C 0 0 0 0 0 0 -7.9113 3.6103 2.6948 C 0 0 0 0 0 0 -7.7771 4.9701 3.0903 C 0 0 0 0 0 0 -6.7679 4.9979 4.0101 C 0 0 0 0 0 0 -6.2638 3.7493 4.2069 O 0 0 0 0 0 0 -5.4528 1.1263 0.6746 C 0 0 0 0 0 0 5.3976 3.1113 -0.6892 H 0 0 0 0 0 0 4.9561 1.5056 -1.2244 H 0 0 0 0 0 0 4.1334 2.9273 -1.8824 H 0 0 0 0 0 0 3.1767 3.4200 0.4205 H 0 0 0 0 0 0 4.0472 2.0539 1.0718 H 0 0 0 0 0 0 1.4558 2.2031 1.6754 H 0 0 0 0 0 0 1.8428 0.4732 1.6606 H 0 0 0 0 0 0 0.1388 -0.0022 0.0653 H 0 0 0 0 0 0 -0.6254 1.6732 -1.5266 H 0 0 0 0 0 0 -0.1206 2.9872 -0.4732 H 0 0 0 0 0 0 2.7477 0.8670 -2.6556 H 0 0 0 0 0 0 1.1942 0.1159 -2.3773 H 0 0 0 0 0 0 1.3390 1.1503 -4.6473 H 0 0 0 0 0 0 0.0933 1.9702 -3.7344 H 0 0 0 0 0 0 1.6721 2.7265 -3.9588 H 0 0 0 0 0 0 -0.9044 1.5779 2.2436 H 0 0 0 0 0 0 -0.8723 0.5516 3.8125 H 0 0 0 0 0 0 -3.0961 1.3367 7.3925 H 0 0 0 0 0 0 -5.1815 1.5117 6.0583 H 0 0 0 0 0 0 0.0944 2.5546 5.3689 H 0 0 0 0 0 0 0.9245 2.1285 6.8477 H 0 0 0 0 0 0 1.3992 -0.4891 6.7338 H 0 0 0 0 0 0 2.4495 -0.9261 5.4018 H 0 0 0 0 0 0 -7.2001 0.8873 2.7564 H 0 0 0 0 0 0 -6.8411 1.0628 4.4482 H 0 0 0 0 0 0 -8.6154 3.1960 1.9875 H 0 0 0 0 0 0 -8.3539 5.8200 2.7533 H 0 0 0 0 0 0 -6.3096 5.7811 4.5974 H 0 0 0 0 0 0 -6.0204 0.2021 0.5620 H 0 0 0 0 0 0 -6.1613 1.9549 0.6980 H 0 0 0 0 0 0 -4.8470 1.2528 -0.2212 H 0 0 0 0 0 0 2.3885 1.5131 -0.1168 N 0 3 1 0 0 0 2.7678 0.6021 -0.3501 H 0 0 0 0 0 0 1.5154 1.9241 -1.2860 N 0 3 2 0 0 0 1.7884 2.8684 -1.5342 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 35 1 0 0 0 2 36 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 63 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 65 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 6 65 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 65 66 1 0 0 0 M CHG 2 63 1 65 1 M END > ZINC04619462 > 63_S_65_3_2_64 > 65_S_63_5_6_66 > 64.7061 > 7.49893e-05 > 1 > 63_S_65_3_2_64 > 65_S_63_5_6_66 $$$$ ZINC04619495 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 9.0592 -4.2071 -3.2391 C 0 0 0 0 0 0 8.6321 -5.1223 -2.1303 C 0 0 0 0 0 0 8.6214 -4.9059 -0.7739 C 0 0 0 0 0 0 8.1675 -6.1049 -0.1366 C 0 0 0 0 0 0 7.9682 -6.5201 1.2022 C 0 0 0 0 0 0 7.4183 -7.7768 1.5187 C 0 0 0 0 0 0 7.0708 -8.6621 0.4704 C 0 0 0 0 0 0 7.2789 -8.2856 -0.8690 C 0 0 0 0 0 0 7.8254 -7.0239 -1.1688 C 0 0 0 0 0 0 8.1288 -6.4012 -2.3764 N 0 0 0 0 0 0 7.9241 -6.9874 -3.6930 C 0 0 0 0 0 0 6.6862 -6.4717 -4.3529 C 0 0 0 0 0 0 6.4250 -5.9676 -5.5968 C 0 0 0 0 0 0 5.0374 -5.6558 -5.6208 C 0 0 0 0 0 0 4.5534 -5.9927 -4.3890 C 0 0 0 0 0 0 5.5482 -6.4834 -3.6006 O 0 0 0 0 0 0 7.2572 -8.0604 2.8548 O 0 0 0 0 0 0 6.4226 -9.1636 3.2062 C 0 0 0 0 0 0 6.2628 -9.1958 4.7262 C 0 0 0 0 0 0 5.2430 -9.6243 5.2509 O 0 0 0 0 0 0 7.2756 -8.7394 5.4535 N 0 0 0 0 0 0 8.9806 -3.6897 0.0002 C 0 0 0 0 0 0 9.8437 -3.7231 0.8721 O 0 0 0 0 0 0 8.2547 -2.5681 -0.2406 N 0 0 0 0 0 0 8.5016 -1.3400 0.5205 C 0 0 0 0 0 0 7.4859 -1.2495 1.6749 C 0 0 0 0 0 0 5.8531 -2.4892 0.2517 C 0 0 0 0 0 0 6.9217 -2.5535 -0.8577 C 0 0 0 0 0 0 5.0993 -1.2971 2.3033 C 0 0 0 0 0 0 3.6999 -1.0175 1.7897 C 0 0 0 0 0 0 2.7529 -2.0723 1.6839 C 0 0 0 0 0 0 1.4528 -1.8263 1.1861 C 0 0 0 0 0 0 1.1335 -0.5137 0.8067 C 0 0 0 0 0 0 2.0471 0.5127 0.9150 C 0 0 0 0 0 0 3.3440 0.2995 1.4065 C 0 0 0 0 0 0 1.4865 1.6696 0.4853 O 0 0 0 0 0 0 0.1679 1.3449 0.1180 C 0 0 0 0 0 0 -0.0311 -0.0334 0.3060 O 0 0 0 0 0 0 9.8416 -4.6671 -3.8436 H 0 0 0 0 0 0 8.2215 -3.9711 -3.8962 H 0 0 0 0 0 0 9.4588 -3.2677 -2.8582 H 0 0 0 0 0 0 8.2464 -5.8595 2.0087 H 0 0 0 0 0 0 6.6532 -9.6390 0.6673 H 0 0 0 0 0 0 7.0117 -8.9676 -1.6619 H 0 0 0 0 0 0 8.7976 -6.7838 -4.3124 H 0 0 0 0 0 0 7.8694 -8.0721 -3.6033 H 0 0 0 0 0 0 7.1422 -5.8479 -6.3964 H 0 0 0 0 0 0 4.4626 -5.2486 -6.4407 H 0 0 0 0 0 0 3.5745 -5.9578 -3.9323 H 0 0 0 0 0 0 5.4382 -9.0702 2.7441 H 0 0 0 0 0 0 6.8681 -10.1067 2.8870 H 0 0 0 0 0 0 8.0856 -8.3820 4.9706 H 0 0 0 0 0 0 7.2088 -8.7710 6.4575 H 0 0 0 0 0 0 8.4083 -0.4800 -0.1447 H 0 0 0 0 0 0 9.5223 -1.2899 0.9081 H 0 0 0 0 0 0 7.6285 -0.3107 2.2132 H 0 0 0 0 0 0 7.6818 -2.0511 2.3909 H 0 0 0 0 0 0 5.8564 -3.4272 0.8112 H 0 0 0 0 0 0 4.8686 -2.4093 -0.2122 H 0 0 0 0 0 0 6.8444 -1.6848 -1.5135 H 0 0 0 0 0 0 6.7193 -3.4080 -1.5033 H 0 0 0 0 0 0 5.3646 -0.5020 3.0031 H 0 0 0 0 0 0 5.1175 -2.2281 2.8740 H 0 0 0 0 0 0 3.0068 -3.0790 1.9867 H 0 0 0 0 0 0 0.7196 -2.6164 1.1024 H 0 0 0 0 0 0 4.0265 1.1333 1.4876 H 0 0 0 0 0 0 0.0000 1.6017 -0.9290 H 0 0 0 0 0 0 -0.5349 1.9031 0.7389 H 0 0 0 0 0 0 6.0805 -1.3491 1.1892 N 0 3 0 0 0 0 5.9105 -0.5125 0.6480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 69 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 27 69 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 29 69 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC04619495 > 43.4409 > 6.30914e-05 > 1 $$$$ ZINC04620315 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 2.0544 5.4730 4.5830 C 0 0 0 0 0 0 3.4406 5.9376 4.1700 C 0 0 0 0 0 0 4.4331 5.5509 4.7868 O 0 0 0 0 0 0 3.5394 6.7855 3.1348 N 0 0 0 0 0 0 4.7219 7.3526 2.4608 C 0 0 0 0 0 0 6.0615 7.4700 3.2649 C 0 0 1 0 0 0 6.7822 7.9837 2.6245 H 0 0 0 0 0 0 5.8440 8.3768 4.5228 C 0 0 0 0 0 0 7.3566 6.9783 5.8497 C 0 0 0 0 0 0 7.7536 6.1771 4.5973 C 0 0 0 0 0 0 7.0533 5.3033 2.3957 C 0 0 0 0 0 0 6.2949 3.9632 2.3675 C 0 0 0 0 0 0 6.5028 3.1606 1.0622 C 0 0 0 0 0 0 5.3343 2.2713 0.7437 C 0 0 0 0 0 0 5.3193 0.9057 0.6037 C 0 0 0 0 0 0 4.0221 0.4954 0.3211 N 0 0 0 0 0 0 3.7642 -0.4717 0.1679 H 0 0 0 0 0 0 3.1612 1.5720 0.2698 C 0 0 0 0 0 0 3.9859 2.7051 0.5084 C 0 0 0 0 0 0 3.3669 3.9685 0.5007 C 0 0 0 0 0 0 1.9755 4.1095 0.3382 C 0 0 0 0 0 0 1.1716 2.9733 0.1066 C 0 0 0 0 0 0 1.7746 1.6979 0.0566 C 0 0 0 0 0 0 1.4338 5.3930 0.5286 N 0 0 0 0 0 0 0.5996 5.7595 1.5064 C 0 0 0 0 0 0 0.6412 7.0791 1.7317 N 0 0 0 0 0 0 1.5129 7.5986 0.7753 N 0 0 0 0 0 0 1.9176 6.5468 0.0558 C 0 0 0 0 0 0 6.7079 9.2304 6.6747 C 0 0 0 0 0 0 8.0003 9.5246 7.4081 C 0 0 0 0 0 0 8.3161 8.8358 8.6004 C 0 0 0 0 0 0 9.5313 9.0934 9.2628 C 0 0 0 0 0 0 10.4311 10.0418 8.7420 C 0 0 0 0 0 0 10.1139 10.7406 7.5623 C 0 0 0 0 0 0 8.9001 10.4858 6.8958 C 0 0 0 0 0 0 1.7521 4.6093 3.9904 H 0 0 0 0 0 0 2.0457 5.1762 5.6326 H 0 0 0 0 0 0 1.3127 6.2625 4.4542 H 0 0 0 0 0 0 2.6436 7.0505 2.7124 H 0 0 0 0 0 0 4.4252 8.3527 2.1370 H 0 0 0 0 0 0 4.8646 6.8057 1.5298 H 0 0 0 0 0 0 5.6586 9.4015 4.1931 H 0 0 0 0 0 0 4.9447 8.0856 5.0663 H 0 0 0 0 0 0 8.2029 6.9809 6.5391 H 0 0 0 0 0 0 6.5348 6.4853 6.3748 H 0 0 0 0 0 0 8.0099 5.1565 4.8918 H 0 0 0 0 0 0 8.6556 6.6058 4.1550 H 0 0 0 0 0 0 8.1270 5.1029 2.3845 H 0 0 0 0 0 0 6.8659 5.8454 1.4681 H 0 0 0 0 0 0 5.2344 4.1771 2.4894 H 0 0 0 0 0 0 6.5581 3.3368 3.2218 H 0 0 0 0 0 0 7.4233 2.5777 1.1254 H 0 0 0 0 0 0 6.6469 3.8403 0.2211 H 0 0 0 0 0 0 6.1242 0.1844 0.6803 H 0 0 0 0 0 0 3.9793 4.8336 0.6718 H 0 0 0 0 0 0 0.1013 3.0681 -0.0236 H 0 0 0 0 0 0 1.1686 0.8212 -0.1242 H 0 0 0 0 0 0 0.0713 5.0637 2.1435 H 0 0 0 0 0 0 2.6637 6.6133 -0.7234 H 0 0 0 0 0 0 6.2761 10.1855 6.3673 H 0 0 0 0 0 0 5.9818 8.7664 7.3463 H 0 0 0 0 0 0 7.6350 8.1148 9.0315 H 0 0 0 0 0 0 9.7737 8.5760 10.1819 H 0 0 0 0 0 0 11.3589 10.2476 9.2599 H 0 0 0 0 0 0 10.8022 11.4845 7.1828 H 0 0 0 0 0 0 8.6732 11.0553 6.0053 H 0 0 0 0 0 0 6.9721 8.3687 5.4907 N 0 3 2 0 0 0 7.7743 8.8068 5.0551 H 0 0 0 0 0 0 6.6677 6.1296 3.5816 N 0 3 2 0 0 0 5.8849 5.6337 4.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 69 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 67 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 67 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 69 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 11 69 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 67 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 67 68 1 0 0 0 69 70 1 0 0 0 M CHG 2 67 1 69 1 M END > ZINC04620315 > 6_S_69_8_5_7 > 67_S_8_9_29_68 > 69_S_6_10_11_70 > 93.51 > 7.53152e-05 > 1 > 6_S_69_8_5_7 > 67_S_8_9_29_68 > 69_S_6_10_11_70 $$$$ ZINC04621232 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 0.6934 11.6407 4.3263 C 0 0 0 0 0 0 1.1086 10.3055 4.4838 C 0 0 0 0 0 0 0.1598 9.2652 4.4690 C 0 0 0 0 0 0 -1.2131 9.5532 4.2970 C 0 0 0 0 0 0 -1.6222 10.8985 4.1374 C 0 0 0 0 0 0 -0.6716 11.9371 4.1557 C 0 0 0 0 0 0 -2.2128 8.4063 4.2283 C 0 0 1 0 0 0 -1.7989 7.5728 4.7966 H 0 0 0 0 0 0 -3.5769 8.7246 4.7789 C 0 0 0 0 0 0 -4.7437 8.3610 4.1714 C 0 0 0 0 0 0 -5.7653 8.8265 4.9799 N 0 0 0 0 0 0 -6.7666 8.7389 4.8520 H 0 0 0 0 0 0 -5.1817 9.4154 6.0337 C 0 0 0 0 0 0 -3.8529 9.3889 5.9714 N 0 0 0 0 0 0 -4.8675 7.6357 2.8671 C 0 0 0 0 0 0 -3.4726 7.1315 2.3865 C 0 0 2 0 0 0 -3.4768 7.1131 1.2959 H 0 0 0 0 0 0 -3.1828 5.6869 2.8135 C 0 0 0 0 0 0 -2.2279 5.4792 3.5546 O 0 0 0 0 0 0 -3.9407 4.6981 2.3169 N 0 0 0 0 0 0 -3.7246 3.2841 2.6317 C 0 0 0 0 0 0 -4.1889 2.3518 1.4973 C 0 0 0 0 0 0 -3.8054 0.9242 1.7473 C 0 0 0 0 0 0 -4.3545 0.0521 2.6623 C 0 0 0 0 0 0 -3.7063 -1.1730 2.5953 N 0 0 0 0 0 0 -2.7986 -1.0075 1.6463 C 0 0 0 0 0 0 -2.7823 0.2156 1.0955 N 0 0 0 0 0 0 -1.8900 0.6241 0.0129 C 0 0 0 0 0 0 -1.2303 1.9717 0.2598 C 0 0 0 0 0 0 -0.5044 2.2041 1.4474 C 0 0 0 0 0 0 -0.0322 3.4974 1.7432 C 0 0 0 0 0 0 -0.2724 4.5554 0.8433 C 0 0 0 0 0 0 -0.9118 4.3041 -0.3873 C 0 0 0 0 0 0 -1.3864 3.0123 -0.6801 C 0 0 0 0 0 0 0.0011 5.9240 1.2396 C 0 0 0 0 0 0 0.1727 7.0228 1.5692 N 0 0 0 0 0 0 1.4222 12.4395 4.3466 H 0 0 0 0 0 0 2.1578 10.0826 4.6221 H 0 0 0 0 0 0 0.5034 8.2472 4.5942 H 0 0 0 0 0 0 -2.6667 11.1544 4.0232 H 0 0 0 0 0 0 -0.9878 12.9658 4.0498 H 0 0 0 0 0 0 -5.7266 9.8673 6.8533 H 0 0 0 0 0 0 -5.2885 8.3293 2.1377 H 0 0 0 0 0 0 -5.5855 6.8200 2.9697 H 0 0 0 0 0 0 -4.7140 4.9086 1.7030 H 0 0 0 0 0 0 -4.2493 3.0387 3.5565 H 0 0 0 0 0 0 -2.6688 3.0989 2.8305 H 0 0 0 0 0 0 -3.8007 2.6869 0.5381 H 0 0 0 0 0 0 -5.2741 2.4098 1.4045 H 0 0 0 0 0 0 -5.1616 0.2116 3.3634 H 0 0 0 0 0 0 -2.1284 -1.8005 1.3454 H 0 0 0 0 0 0 -2.4664 0.6388 -0.9127 H 0 0 0 0 0 0 -1.1104 -0.1289 -0.1133 H 0 0 0 0 0 0 -0.3674 1.4070 2.1658 H 0 0 0 0 0 0 0.4556 3.6819 2.6907 H 0 0 0 0 0 0 -1.0857 5.1063 -1.0907 H 0 0 0 0 0 0 -1.9159 2.8359 -1.6063 H 0 0 0 0 0 0 -2.3383 8.0310 2.7957 N 0 3 0 0 0 0 -1.4604 7.5829 2.5513 H 0 0 0 0 0 0 -2.3957 8.9041 2.2987 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 58 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 58 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 3 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC04621232 > 7_S_58_9_4_8 > 16_R_58_18_15_17 > -14.5731 > 7.80818e-05 > 1 > 7_S_58_9_4_8 > 16_R_58_18_15_17 $$$$ ZINC04627362 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.4694 5.7707 -11.9425 C 0 0 0 0 0 0 -1.4562 4.9035 -12.4467 C 0 0 0 0 0 0 -1.1858 3.5265 -12.5670 C 0 0 0 0 0 0 0.0621 2.9921 -12.1980 C 0 0 0 0 0 0 1.0488 3.8798 -11.6847 C 0 0 0 0 0 0 0.7853 5.2601 -11.5599 C 0 0 0 0 0 0 2.3028 3.3594 -11.3040 C 0 0 0 0 0 0 2.5208 1.9791 -11.4454 C 0 0 0 0 0 0 1.4994 1.1772 -11.9798 C 0 0 0 0 0 0 0.2888 1.6674 -12.3280 N 0 0 0 0 0 0 4.0809 1.2586 -10.9649 S 0 0 0 0 0 0 4.9075 2.2788 -10.3034 O 0 0 0 0 0 0 4.5981 0.4328 -12.0618 O 0 0 0 0 0 0 3.6626 0.1308 -9.7296 N 0 0 0 0 0 0 3.0203 0.3113 -8.5614 C 0 0 0 0 0 0 2.6712 -0.8219 -7.7974 C 0 0 0 0 0 0 2.0097 -0.6775 -6.5625 C 0 0 0 0 0 0 1.6907 0.6072 -6.0750 C 0 0 0 0 0 0 2.0317 1.7430 -6.8382 C 0 0 0 0 0 0 2.6949 1.5952 -8.0707 C 0 0 0 0 0 0 1.0026 0.7696 -4.7356 C 0 0 0 0 0 0 2.0265 1.0049 -3.6126 C 0 0 0 0 0 0 2.3102 1.3667 -1.1591 C 0 0 0 0 0 0 1.5523 1.2406 0.1817 C 0 0 2 0 0 0 0.8587 2.0774 0.2926 H 0 0 0 0 0 0 2.4842 1.2182 1.3960 C 0 0 0 0 0 0 2.7114 2.3834 2.1694 C 0 0 0 0 0 0 3.5680 2.3264 3.2919 C 0 0 0 0 0 0 4.1896 1.1072 3.6351 C 0 0 0 0 0 0 3.1354 0.0255 1.7885 C 0 0 0 0 0 0 5.0062 0.9861 4.6923 N 0 0 0 0 0 0 0.7803 0.0602 0.0579 O 0 0 0 0 0 0 -0.6744 6.8304 -11.8607 H 0 0 0 0 0 0 -2.4179 5.2943 -12.7497 H 0 0 0 0 0 0 -1.9381 2.8613 -12.9630 H 0 0 0 0 0 0 1.5418 5.9337 -11.1841 H 0 0 0 0 0 0 3.0850 3.9953 -10.9168 H 0 0 0 0 0 0 1.6479 0.1147 -12.1080 H 0 0 0 0 0 0 3.9658 -0.8045 -9.9520 H 0 0 0 0 0 0 2.9055 -1.8148 -8.1554 H 0 0 0 0 0 0 1.7509 -1.5657 -6.0040 H 0 0 0 0 0 0 1.7929 2.7391 -6.4946 H 0 0 0 0 0 0 2.9561 2.4833 -8.6269 H 0 0 0 0 0 0 0.4042 -0.1218 -4.5379 H 0 0 0 0 0 0 0.3008 1.6027 -4.8070 H 0 0 0 0 0 0 2.6193 1.8936 -3.8389 H 0 0 0 0 0 0 2.7215 0.1635 -3.5758 H 0 0 0 0 0 0 2.8104 2.3337 -1.2395 H 0 0 0 0 0 0 3.0875 0.6012 -1.2107 H 0 0 0 0 0 0 2.2308 3.3198 1.9208 H 0 0 0 0 0 0 3.7293 3.2222 3.8793 H 0 0 0 0 0 0 3.0167 -0.9238 1.2762 H 0 0 0 0 0 0 5.2094 1.7603 5.3119 H 0 0 0 0 0 0 5.4405 0.1135 4.9607 H 0 0 0 0 0 0 0.2062 -0.0393 0.8135 H 0 0 0 0 0 0 1.3766 1.1700 -2.2936 N 0 3 0 0 0 0 0.8631 0.3261 -2.0549 H 0 0 0 0 0 0 0.7128 1.9297 -2.3332 H 0 0 0 0 0 0 3.9501 0.0193 2.8706 N 0 3 0 0 0 0 4.3899 -0.8741 3.1140 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 31 1 0 0 0 29 59 2 0 0 0 30 52 1 0 0 0 30 59 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 56 1 59 1 M END > ZINC04627362 > 24_S_32_23_26_25 > 52.8707 > 0.000126194 > 1 > 24_S_32_23_26_25 $$$$ ZINC04627373 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.9768 3.2778 -3.2588 C 0 0 0 0 0 0 0.8515 4.1738 -4.3321 C 0 0 0 0 0 0 -0.4170 4.3583 -4.9048 C 0 0 0 0 0 0 -1.5178 3.7121 -4.4763 N 0 0 0 0 0 0 -1.4016 2.8501 -3.4448 C 0 0 0 0 0 0 -0.1692 2.6023 -2.8076 C 0 0 0 0 0 0 -2.6539 2.2049 -3.0444 C 0 0 0 0 0 0 -3.9351 2.5206 -3.4297 C 0 0 0 0 0 0 -4.9257 1.6801 -2.8394 C 0 0 0 0 0 0 -4.3878 0.7292 -2.0147 C 0 0 0 0 0 0 -2.6515 0.8552 -1.9273 S 0 0 0 0 0 0 -5.2830 -0.5269 -1.1315 S 0 0 0 0 0 0 -4.3152 -1.3075 -0.3492 O 0 0 0 0 0 0 -6.4482 0.1128 -0.5084 O 0 0 0 0 0 0 -5.8842 -1.5472 -2.3596 N 0 0 1 0 0 0 -4.9351 -2.3841 -3.0906 C 0 0 2 0 0 0 -4.1354 -2.7238 -2.4302 H 0 0 0 0 0 0 -4.3655 -1.6887 -4.3332 C 0 0 0 0 0 0 -4.3593 -2.7651 -5.4269 C 0 0 0 0 0 0 -5.2607 -3.8069 -4.9531 N 0 0 0 0 0 0 -5.5996 -3.6177 -3.6661 C 0 0 0 0 0 0 -6.3909 -4.2829 -2.9978 O 0 0 0 0 0 0 -5.6505 -4.8650 -5.8988 C 0 0 0 0 0 0 -6.4788 -6.0183 -5.3440 C 0 0 0 0 0 0 -5.8578 -7.2448 -5.0249 C 0 0 0 0 0 0 -6.6098 -8.2926 -4.4591 C 0 0 0 0 0 0 -7.9821 -8.1146 -4.1927 C 0 0 0 0 0 0 -8.6106 -6.8892 -4.5081 C 0 0 0 0 0 0 -7.8610 -5.8519 -5.1050 C 0 0 0 0 0 0 -10.0193 -6.6816 -4.1883 C 0 0 0 0 0 0 -11.8230 -5.9735 -4.9122 H 0 0 0 0 0 0 -10.4885 -7.0111 -2.9853 N 0 0 0 0 0 0 1.9349 3.1130 -2.7878 H 0 0 0 0 0 0 1.7078 4.7150 -4.7080 H 0 0 0 0 0 0 -0.5516 5.0413 -5.7305 H 0 0 0 0 0 0 -0.0933 1.9172 -1.9773 H 0 0 0 0 0 0 -4.1827 3.3249 -4.1085 H 0 0 0 0 0 0 -5.9830 1.7897 -3.0314 H 0 0 0 0 0 0 -6.5893 -2.1509 -1.9356 H 0 0 0 0 0 0 -5.0017 -0.8559 -4.6386 H 0 0 0 0 0 0 -3.3669 -1.2859 -4.1577 H 0 0 0 0 0 0 -3.3587 -3.1829 -5.5502 H 0 0 0 0 0 0 -4.6775 -2.3590 -6.3883 H 0 0 0 0 0 0 -6.2116 -4.4029 -6.7121 H 0 0 0 0 0 0 -4.7450 -5.2677 -6.3552 H 0 0 0 0 0 0 -4.7995 -7.3834 -5.1988 H 0 0 0 0 0 0 -6.1254 -9.2286 -4.2150 H 0 0 0 0 0 0 -8.5433 -8.9248 -3.7471 H 0 0 0 0 0 0 -8.3228 -4.8974 -5.3176 H 0 0 0 0 0 0 -9.8186 -7.3052 -2.2851 H 0 0 0 0 0 0 -11.4515 -6.9010 -2.7076 H 0 0 0 0 0 0 -10.8484 -6.1596 -5.0925 N 0 3 0 0 0 0 -10.4871 -5.9739 -6.0187 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 32 1 0 0 0 30 52 2 0 0 0 31 52 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04627373 > 16_R_15_21_18_17 > -71.4846 > 0.00010732 > 1 > 15_R_12_16_39 > 16_R_15_21_18_17 $$$$ ZINC04627709 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.7485 5.2451 2.5557 C 0 0 0 0 0 0 0.9095 6.0976 1.5852 C 0 0 0 0 0 0 1.1614 5.8116 0.0723 C 0 0 1 0 0 0 0.6893 4.3883 -0.2453 C 0 0 0 0 0 0 1.6212 3.2733 -0.3388 C 0 0 0 0 0 0 1.1310 2.0621 -0.6320 C 0 0 0 0 0 0 -0.2361 1.8379 -0.8416 N 0 0 0 0 0 0 -1.1647 2.8230 -0.7725 C 0 0 0 0 0 0 -2.3576 2.5977 -0.9586 O 0 0 0 0 0 0 -0.6321 4.1648 -0.4692 C 0 0 0 0 0 0 -1.5946 5.3439 -0.4592 C 0 0 0 0 0 0 -0.9856 6.5550 -0.9259 O 0 0 0 0 0 0 0.3457 6.7893 -0.8409 C 0 0 0 0 0 0 0.9051 7.6878 -1.4851 O 0 0 0 0 0 0 -0.5185 0.4260 -1.1322 C 0 0 0 0 0 0 0.8635 -0.1792 -1.0807 C 0 0 0 0 0 0 1.8076 0.7882 -0.7883 C 0 0 0 0 0 0 3.1276 0.5741 -0.6783 N 0 0 0 0 0 0 3.5416 -0.7059 -0.8567 C 0 0 0 0 0 0 4.9135 -1.0042 -0.7439 C 0 0 0 0 0 0 5.3938 -2.3166 -0.9220 C 0 0 0 0 0 0 4.4971 -3.3579 -1.2222 C 0 0 0 0 0 0 3.1213 -3.0885 -1.3417 C 0 0 0 0 0 0 2.6422 -1.7746 -1.1605 C 0 0 0 0 0 0 1.2593 -1.5092 -1.2780 C 0 0 0 0 0 0 2.5575 5.9232 -0.2940 O 0 0 0 0 0 0 3.3356 7.0065 -0.0658 C 0 0 0 0 0 0 3.1697 7.8794 0.7782 O 0 0 0 0 0 0 4.3067 7.1952 -1.2239 C 0 0 2 0 0 0 4.3621 6.2718 -1.8035 H 0 0 0 0 0 0 5.7206 7.6053 -0.7325 C 0 0 0 0 0 0 6.8383 7.5435 -1.7993 C 0 0 0 0 0 0 8.2415 7.8026 -1.2015 C 0 0 0 0 0 0 9.3914 7.6774 -2.2264 C 0 0 0 0 0 0 10.8986 7.2118 -0.8896 H 0 0 0 0 0 0 11.4426 7.8026 -2.3176 H 0 0 0 0 0 0 2.6689 7.9719 -2.1496 H 0 0 0 0 0 0 3.6081 9.0928 -1.4714 H 0 0 0 0 0 0 2.8178 5.3971 2.4127 H 0 0 0 0 0 0 1.5199 5.5062 3.5898 H 0 0 0 0 0 0 1.5427 4.1803 2.4418 H 0 0 0 0 0 0 1.0574 7.1529 1.8138 H 0 0 0 0 0 0 -0.1402 5.9262 1.8235 H 0 0 0 0 0 0 2.6822 3.3881 -0.1677 H 0 0 0 0 0 0 -2.4478 5.1318 -1.1049 H 0 0 0 0 0 0 -1.9902 5.4853 0.5469 H 0 0 0 0 0 0 -1.1729 -0.0108 -0.3762 H 0 0 0 0 0 0 -0.9705 0.3058 -2.1179 H 0 0 0 0 0 0 5.6020 -0.2099 -0.5082 H 0 0 0 0 0 0 6.4494 -2.5285 -0.8259 H 0 0 0 0 0 0 4.8646 -4.3673 -1.3573 H 0 0 0 0 0 0 2.4393 -3.8956 -1.5693 H 0 0 0 0 0 0 0.5444 -2.2870 -1.5044 H 0 0 0 0 0 0 5.6905 8.5971 -0.2760 H 0 0 0 0 0 0 5.9994 6.9286 0.0790 H 0 0 0 0 0 0 6.8287 6.5582 -2.2702 H 0 0 0 0 0 0 6.6388 8.2659 -2.5923 H 0 0 0 0 0 0 8.2567 8.7970 -0.7506 H 0 0 0 0 0 0 8.4098 7.0970 -0.3851 H 0 0 0 0 0 0 9.3783 6.6865 -2.6848 H 0 0 0 0 0 0 9.2545 8.3984 -3.0348 H 0 0 0 0 0 0 10.7210 7.8953 -1.6135 N 0 3 0 0 0 0 10.7870 8.8219 -1.2141 H 0 0 0 0 0 0 3.6432 8.2458 -2.0226 N 0 3 0 0 0 0 4.0770 8.4052 -2.9166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 64 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 62 1 0 0 0 36 62 1 0 0 0 37 64 1 0 0 0 38 64 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC04627709 > 3_R_26_13_4_2 > 29_S_64_27_31_30 > 52.5076 > 7.92653e-05 > 1 > 3_R_26_13_4_2 > 29_S_64_27_31_30 $$$$ ZINC04628541 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.2506 -7.1892 3.2965 C 0 0 0 0 0 0 -1.2628 -6.0440 2.3083 C 0 0 0 0 0 0 -2.3093 -5.1102 2.3028 C 0 0 0 0 0 0 -2.2813 -4.0545 1.3688 C 0 0 0 0 0 0 -1.1860 -3.9829 0.4709 C 0 0 0 0 0 0 -1.0795 -2.9546 -0.4977 C 0 0 0 0 0 0 0.0211 -2.9125 -1.3738 C 0 0 0 0 0 0 1.0224 -3.8949 -1.2897 C 0 0 0 0 0 0 0.9172 -4.9160 -0.3278 C 0 0 0 0 0 0 -0.1740 -4.9796 0.5597 C 0 0 0 0 0 0 -0.2217 -5.9812 1.4612 N 0 0 0 0 0 0 -3.4075 -3.0297 1.3442 C 0 0 0 0 0 0 -4.4122 -3.2870 2.3193 O 0 0 0 0 0 0 -5.4875 -2.4294 2.3944 C 0 0 0 0 0 0 -5.6693 -1.2967 1.5623 C 0 0 0 0 0 0 -6.8045 -0.4754 1.7116 C 0 0 0 0 0 0 -7.7837 -0.7744 2.6871 C 0 0 0 0 0 0 -7.5928 -1.8918 3.5264 C 0 0 0 0 0 0 -6.4580 -2.7121 3.3753 C 0 0 0 0 0 0 -8.9915 0.0989 2.8678 C 0 0 0 0 0 0 -9.5133 0.2447 3.9721 O 0 0 0 0 0 0 -9.4702 0.6408 1.7378 N 0 0 0 0 0 0 -10.5760 1.5904 1.5465 C 0 0 0 0 0 0 -10.2669 2.8982 2.3390 C 0 0 0 0 0 0 -11.3462 3.9843 2.1611 C 0 0 0 0 0 0 -12.6867 3.3939 1.9342 N 0 0 0 0 0 0 -12.8979 2.0957 2.6126 C 0 0 0 0 0 0 -11.9367 1.0139 2.0589 C 0 0 0 0 0 0 -13.6088 3.9837 1.1266 C 0 0 0 0 0 0 -15.4982 3.9029 0.3602 H 0 0 0 0 0 0 -13.3095 5.0451 0.3908 N 0 0 0 0 0 0 -10.7282 1.8144 0.0076 C 0 0 0 0 0 0 -9.6778 2.7147 -0.6634 C 0 0 0 0 0 0 -8.5194 2.3181 -0.7776 O 0 0 0 0 0 0 -10.0690 3.9207 -1.1105 N 0 0 0 0 0 0 -11.2987 4.4748 -0.9976 O 0 5 0 0 0 0 -0.7953 -6.8689 4.2333 H 0 0 0 0 0 0 -2.2642 -7.5325 3.5026 H 0 0 0 0 0 0 -0.6801 -8.0338 2.9085 H 0 0 0 0 0 0 -3.1239 -5.2014 3.0078 H 0 0 0 0 0 0 -1.8309 -2.1861 -0.5872 H 0 0 0 0 0 0 0.0985 -2.1254 -2.1121 H 0 0 0 0 0 0 1.8697 -3.8671 -1.9599 H 0 0 0 0 0 0 1.6812 -5.6740 -0.2557 H 0 0 0 0 0 0 -2.9747 -2.0434 1.5190 H 0 0 0 0 0 0 -3.8557 -3.0399 0.3494 H 0 0 0 0 0 0 -4.9506 -1.0286 0.8032 H 0 0 0 0 0 0 -6.9065 0.3931 1.0760 H 0 0 0 0 0 0 -8.3218 -2.1216 4.2909 H 0 0 0 0 0 0 -6.3273 -3.5673 4.0222 H 0 0 0 0 0 0 -8.9465 0.4119 0.9062 H 0 0 0 0 0 0 -10.1654 2.6891 3.4044 H 0 0 0 0 0 0 -9.3029 3.3093 2.0362 H 0 0 0 0 0 0 -11.0555 4.6493 1.3554 H 0 0 0 0 0 0 -11.3869 4.6202 3.0444 H 0 0 0 0 0 0 -13.9283 1.7528 2.5552 H 0 0 0 0 0 0 -12.6898 2.2485 3.6724 H 0 0 0 0 0 0 -12.4305 0.4350 1.2771 H 0 0 0 0 0 0 -11.7777 0.2997 2.8659 H 0 0 0 0 0 0 -12.3681 4.8680 -0.1683 H 0 0 0 0 0 0 -13.9370 5.5848 -0.1679 H 0 0 0 0 0 0 -10.6963 0.8553 -0.5094 H 0 0 0 0 0 0 -11.7217 2.1912 -0.2288 H 0 0 0 0 0 0 -9.3371 4.4441 -1.5790 H 0 0 0 0 0 0 -14.8639 3.5222 1.0433 N 0 3 0 0 0 0 -15.1433 2.7116 1.5699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 31 1 0 0 0 29 65 2 0 0 0 30 65 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 65 66 1 0 0 0 M CHG 2 36 -1 65 1 M END > ZINC04628541 > -101.428 > 8.10138e-05 > 1 $$$$ ZINC04633452 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -7.4527 -7.3548 0.6784 C 0 0 0 0 0 0 -6.0316 -6.9295 0.3276 C 0 0 0 0 0 0 -5.8234 -6.3720 -0.7488 O 0 0 0 0 0 0 -4.9550 -7.2138 1.3195 C 0 0 0 0 0 0 -3.6036 -7.0778 0.9225 C 0 0 0 0 0 0 -2.5599 -7.3130 1.8396 C 0 0 0 0 0 0 -2.8654 -7.6705 3.1659 C 0 0 0 0 0 0 -4.2041 -7.8114 3.5770 C 0 0 0 0 0 0 -5.2476 -7.5861 2.6551 C 0 0 0 0 0 0 -1.5446 -7.9003 4.3551 S 0 0 0 0 0 0 -0.2699 -8.1147 3.6549 O 0 0 0 0 0 0 -2.0017 -8.7952 5.4265 O 0 0 0 0 0 0 -1.4219 -6.3527 5.1070 N 0 0 0 0 0 0 -1.3345 -5.1423 4.5302 C 0 0 0 0 0 0 -2.0018 -4.0469 5.1152 C 0 0 0 0 0 0 -1.9399 -2.7730 4.5158 C 0 0 0 0 0 0 -1.1927 -2.5711 3.3350 C 0 0 0 0 0 0 -0.5195 -3.6697 2.7527 C 0 0 0 0 0 0 -0.5849 -4.9421 3.3513 C 0 0 0 0 0 0 -1.1587 -1.2165 2.6951 C 0 0 0 0 0 0 -2.1143 -0.4437 2.7554 O 0 0 0 0 0 0 -0.0224 -0.8815 2.0760 N 0 0 0 0 0 0 0.3099 0.4183 1.4846 C 0 0 0 0 0 0 -0.5877 0.8422 0.2846 C 0 0 2 0 0 0 -0.6591 -0.0487 -0.3429 H 0 0 0 0 0 0 0.0551 1.9204 -0.5891 C 0 0 0 0 0 0 0.7899 2.9908 -0.0236 C 0 0 0 0 0 0 1.3645 3.9750 -0.8503 C 0 0 0 0 0 0 1.2155 3.8983 -2.2469 C 0 0 0 0 0 0 0.4943 2.8345 -2.8187 C 0 0 0 0 0 0 -0.0816 1.8492 -1.9945 C 0 0 0 0 0 0 -2.1292 2.5674 1.2940 C 0 0 0 0 0 0 -3.0003 0.9457 -0.3395 C 0 0 0 0 0 0 -7.8492 -6.7338 1.4808 H 0 0 0 0 0 0 -8.1008 -7.2480 -0.1914 H 0 0 0 0 0 0 -7.4718 -8.3983 0.9921 H 0 0 0 0 0 0 -3.3630 -6.7975 -0.0942 H 0 0 0 0 0 0 -1.5276 -7.2160 1.5364 H 0 0 0 0 0 0 -4.4207 -8.0894 4.5988 H 0 0 0 0 0 0 -6.2676 -7.6946 2.9949 H 0 0 0 0 0 0 -1.7427 -6.3788 6.0614 H 0 0 0 0 0 0 -2.5792 -4.1757 6.0200 H 0 0 0 0 0 0 -2.4705 -1.9480 4.9707 H 0 0 0 0 0 0 0.0475 -3.5609 1.8401 H 0 0 0 0 0 0 -0.0470 -5.7620 2.8971 H 0 0 0 0 0 0 0.7205 -1.5670 2.1313 H 0 0 0 0 0 0 1.3399 0.3287 1.1342 H 0 0 0 0 0 0 0.3288 1.1775 2.2675 H 0 0 0 0 0 0 0.9274 3.0805 1.0443 H 0 0 0 0 0 0 1.9265 4.7912 -0.4167 H 0 0 0 0 0 0 1.6611 4.6527 -2.8813 H 0 0 0 0 0 0 0.3902 2.7752 -3.8938 H 0 0 0 0 0 0 -0.6228 1.0383 -2.4619 H 0 0 0 0 0 0 -2.0033 3.3563 0.5504 H 0 0 0 0 0 0 -3.1236 2.6794 1.7287 H 0 0 0 0 0 0 -1.4108 2.7340 2.0968 H 0 0 0 0 0 0 -2.9525 -0.0891 -0.6820 H 0 0 0 0 0 0 -4.0034 1.1060 0.0589 H 0 0 0 0 0 0 -2.8746 1.5993 -1.2042 H 0 0 0 0 0 0 -1.9756 1.2165 0.6973 N 0 3 0 0 0 0 -2.1818 0.5689 1.4644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 60 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04633452 > 24_S_60_23_26_25 > 7.69202 > 6.50708e-05 > 1 > 24_S_60_23_26_25 $$$$ ZINC04633537 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 3.3969 2.0023 0.3836 C 0 0 0 0 0 0 2.7687 0.6439 0.1492 C 0 0 0 0 0 0 1.4256 0.4140 0.5187 C 0 0 0 0 0 0 0.8407 -0.8506 0.3057 C 0 0 0 0 0 0 1.6041 -1.8811 -0.2755 C 0 0 0 0 0 0 2.9465 -1.6605 -0.6415 C 0 0 0 0 0 0 3.5288 -0.3953 -0.4295 C 0 0 0 0 0 0 0.8629 -3.4868 -0.5655 S 0 0 0 0 0 0 1.9324 -4.4946 -0.6173 O 0 0 0 0 0 0 -0.2859 -3.6591 0.3343 O 0 0 0 0 0 0 0.2230 -3.3353 -2.1596 N 0 0 1 0 0 0 1.1225 -2.9349 -3.1480 N 0 0 0 0 0 0 1.9406 -3.8288 -3.8425 C 0 0 0 0 0 0 1.6670 -5.1545 -3.7873 C 0 0 0 0 0 0 3.0764 -3.2405 -4.6680 C 0 0 0 0 0 0 2.9445 -1.9605 -4.7928 N 0 0 0 0 0 0 4.0894 -1.2880 -5.3276 O 0 0 0 0 0 0 4.1648 -4.0636 -5.3345 C 0 0 0 0 0 0 4.4435 -5.1981 -4.7811 N 0 0 0 0 0 0 5.5943 -5.8453 -5.2452 N 0 0 2 0 0 0 6.9978 -5.7856 -4.2531 S 0 0 0 0 0 0 7.9897 -6.6774 -4.8706 O 0 0 0 0 0 0 7.2999 -4.3620 -4.0411 O 0 0 0 0 0 0 6.4282 -6.4932 -2.7043 C 0 0 0 0 0 0 5.6152 -5.7244 -1.8479 C 0 0 0 0 0 0 5.1345 -6.2842 -0.6483 C 0 0 0 0 0 0 5.4803 -7.6071 -0.2994 C 0 0 0 0 0 0 6.3095 -8.3677 -1.1525 C 0 0 0 0 0 0 6.7822 -7.8120 -2.3589 C 0 0 0 0 0 0 4.9604 -8.2075 0.9902 C 0 0 0 0 0 0 4.9112 -3.5289 -6.5488 C 0 0 0 0 0 0 3.8362 2.0464 1.3805 H 0 0 0 0 0 0 4.1823 2.2013 -0.3463 H 0 0 0 0 0 0 2.6533 2.7956 0.3007 H 0 0 0 0 0 0 0.8397 1.2034 0.9678 H 0 0 0 0 0 0 -0.1864 -1.0383 0.5839 H 0 0 0 0 0 0 3.5178 -2.4631 -1.0861 H 0 0 0 0 0 0 4.5594 -0.2294 -0.7107 H 0 0 0 0 0 0 -0.2760 -4.1881 -2.4054 H 0 0 0 0 0 0 1.3970 -1.9635 -3.2590 H 0 0 0 0 0 0 2.2148 -5.9085 -4.3263 H 0 0 0 0 0 0 0.8588 -5.5464 -3.1914 H 0 0 0 0 0 0 3.8236 -0.3785 -5.3083 H 0 0 0 0 0 0 5.8441 -5.5448 -6.1845 H 0 0 0 0 0 0 5.3491 -4.7159 -2.1283 H 0 0 0 0 0 0 4.4924 -5.6964 -0.0065 H 0 0 0 0 0 0 6.5801 -9.3804 -0.8899 H 0 0 0 0 0 0 7.4082 -8.3900 -3.0229 H 0 0 0 0 0 0 5.6433 -7.9867 1.8108 H 0 0 0 0 0 0 3.9802 -7.7994 1.2399 H 0 0 0 0 0 0 4.8610 -9.2900 0.9060 H 0 0 0 0 0 0 5.8137 -2.9973 -6.2451 H 0 0 0 0 0 0 5.1928 -4.3173 -7.2450 H 0 0 0 0 0 0 4.2882 -2.8498 -7.1307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04633537 > 76.8443 > 6.88134e-05 > 1 > 11_R_8_12_39 > 20_R_21_19_44 $$$$ ZINC03831725 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.1299 3.9787 3.7891 C 0 0 0 0 0 0 0.5955 2.6204 3.9601 N 0 0 0 0 0 0 1.5083 1.6215 4.5577 C 0 0 0 0 0 0 1.7892 1.8922 6.0499 C 0 0 0 0 0 0 3.2807 1.6131 6.2452 C 0 0 0 0 0 0 3.9206 1.9739 4.9069 C 0 0 0 0 0 0 2.8856 1.5543 3.8598 C 0 0 0 0 0 0 -0.6712 2.2869 3.6058 C 0 0 0 0 0 0 -1.1526 1.1697 3.8042 O 0 0 0 0 0 0 -1.5497 3.2687 2.8143 C 0 0 2 0 0 0 -0.9303 4.0083 2.3092 H 0 0 0 0 0 0 -2.5405 4.0148 3.7337 C 0 0 0 0 0 0 -3.3712 5.0205 2.9529 C 0 0 0 0 0 0 -2.8743 6.3164 2.7059 C 0 0 0 0 0 0 -3.5856 7.1967 1.8677 C 0 0 0 0 0 0 -4.7943 6.7854 1.2632 C 0 0 0 0 0 0 -5.3147 5.5050 1.5570 C 0 0 0 0 0 0 -4.6082 4.6305 2.4016 C 0 0 0 0 0 0 -5.4879 7.6697 0.2873 C 0 0 0 0 0 0 -5.5551 8.9392 0.5151 N 0 0 0 0 0 0 -6.1937 9.5917 -0.5309 N 0 3 0 0 0 0 -6.4011 8.8454 -1.1893 H 0 0 0 0 0 0 -7.0324 10.0173 -0.1655 H 0 0 0 0 0 0 -5.5489 10.2651 -0.9166 H 0 0 0 0 0 0 -5.9560 7.0308 -0.8484 N 0 0 0 0 0 0 -2.2978 2.5363 1.7870 N 0 0 1 0 0 0 -1.8251 2.6878 0.1524 S 0 0 0 0 0 0 -1.7340 4.1269 -0.1400 O 0 0 0 0 0 0 -2.7210 1.8203 -0.6219 O 0 0 0 0 0 0 -0.1815 1.9756 0.1470 C 0 0 0 0 0 0 0.9154 2.7514 -0.2757 C 0 0 0 0 0 0 2.2165 2.2148 -0.2077 C 0 0 0 0 0 0 2.4168 0.9116 0.2947 C 0 0 0 0 0 0 3.7187 0.3774 0.3824 C 0 0 0 0 0 0 3.9171 -0.9184 0.8977 C 0 0 0 0 0 0 2.8159 -1.6848 1.3258 C 0 0 0 0 0 0 1.5124 -1.1590 1.2375 C 0 0 0 0 0 0 1.3076 0.1369 0.7214 C 0 0 0 0 0 0 0.0057 0.6693 0.6369 C 0 0 0 0 0 0 0.4278 4.7348 4.1415 H 0 0 0 0 0 0 2.0519 4.1336 4.3480 H 0 0 0 0 0 0 1.3553 4.1709 2.7393 H 0 0 0 0 0 0 1.0895 0.6153 4.4825 H 0 0 0 0 0 0 1.5827 2.9300 6.3127 H 0 0 0 0 0 0 1.1704 1.2729 6.7008 H 0 0 0 0 0 0 3.4308 0.5511 6.4465 H 0 0 0 0 0 0 3.7077 2.1698 7.0803 H 0 0 0 0 0 0 4.8842 1.4844 4.7594 H 0 0 0 0 0 0 4.0901 3.0499 4.8571 H 0 0 0 0 0 0 3.0811 0.5241 3.5573 H 0 0 0 0 0 0 2.9546 2.1555 2.9529 H 0 0 0 0 0 0 -3.2019 3.3058 4.2352 H 0 0 0 0 0 0 -2.0046 4.5376 4.5271 H 0 0 0 0 0 0 -1.9267 6.6257 3.1234 H 0 0 0 0 0 0 -3.1706 8.1726 1.6609 H 0 0 0 0 0 0 -6.2439 5.1626 1.1277 H 0 0 0 0 0 0 -4.9893 3.6348 2.5820 H 0 0 0 0 0 0 -5.2363 6.4637 -1.2979 H 0 0 0 0 0 0 -6.6308 6.2921 -0.6657 H 0 0 0 0 0 0 -2.3903 1.5553 2.0595 H 0 0 0 0 0 0 0.7552 3.7541 -0.6444 H 0 0 0 0 0 0 3.0586 2.8083 -0.5339 H 0 0 0 0 0 0 4.5719 0.9561 0.0588 H 0 0 0 0 0 0 4.9159 -1.3258 0.9647 H 0 0 0 0 0 0 2.9711 -2.6786 1.7211 H 0 0 0 0 0 0 0.6749 -1.7559 1.5699 H 0 0 0 0 0 0 -0.8485 0.0948 0.9644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 6 49 1 0 0 0 7 50 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 39 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 67 1 0 0 0 M CHG 1 21 1 M END > ZINC03831725 > 10_S_26_8_12_11 > -4.05795 > 7.29908e-05 > 1 > 10_S_26_8_12_11 > 26_S_27_10_60 $$$$