ZINC00576565 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.1080 7.0924 0.7574 C 0 0 0 0 0 0 5.0131 8.1610 0.6407 C 0 0 0 0 0 0 3.6164 7.5727 0.4884 C 0 0 0 0 0 0 2.8896 7.1645 1.5590 C 0 0 0 0 0 0 1.5914 6.6765 1.4768 N 0 0 0 0 0 0 0.9990 6.5269 0.2095 C 0 0 0 0 0 0 -0.1255 6.0663 0.0404 O 0 0 0 0 0 0 1.7393 6.9429 -0.8856 N 0 0 0 0 0 0 1.3130 6.8501 -1.7928 H 0 0 0 0 0 0 3.0229 7.4753 -0.8488 C 0 0 0 0 0 0 3.5605 7.8082 -1.9030 O 0 0 0 0 0 0 0.8737 6.1659 2.7071 C 0 0 2 0 0 0 -0.1071 5.7800 2.4208 H 0 0 0 0 0 0 0.7601 7.2290 3.8054 C 0 0 0 0 0 0 0.8923 6.3997 5.0707 C 0 0 2 0 0 0 1.3734 6.9578 5.8756 H 0 0 0 0 0 0 1.7361 5.1904 4.6268 C 0 0 1 0 0 0 1.3571 4.2636 5.0612 H 0 0 0 0 0 0 1.6274 5.1126 3.2060 O 0 0 0 0 0 0 3.2326 5.3233 4.9566 C 0 0 0 0 0 0 3.9736 4.3668 4.1504 N 0 0 0 0 0 0 5.2667 4.4537 3.8271 C 0 0 0 0 0 0 6.0138 5.2896 4.3291 O 0 0 0 0 0 0 5.7930 3.4803 2.7614 C 0 0 0 0 0 0 4.6767 2.9549 1.8631 C 0 0 0 0 0 0 4.1391 3.7727 0.8481 C 0 0 0 0 0 0 3.0579 3.3213 0.0703 C 0 0 0 0 0 0 2.4984 2.0423 0.2789 C 0 0 0 0 0 0 3.0618 1.2180 1.2785 C 0 0 0 0 0 0 4.1403 1.6666 2.0659 C 0 0 0 0 0 0 1.3481 1.5864 -0.5228 C 0 0 0 0 0 0 0.2681 2.4572 -0.7921 C 0 0 0 0 0 0 -0.8345 2.0288 -1.5560 C 0 0 0 0 0 0 -0.8714 0.7170 -2.0637 C 0 0 0 0 0 0 0.1961 -0.1623 -1.8038 C 0 0 0 0 0 0 1.2961 0.2715 -1.0379 C 0 0 0 0 0 0 -0.3814 5.9748 5.5223 O 0 0 0 0 0 0 5.9582 6.4667 1.6370 H 0 0 0 0 0 0 6.1266 6.4480 -0.1223 H 0 0 0 0 0 0 7.0915 7.5540 0.8486 H 0 0 0 0 0 0 5.2306 8.8257 -0.1968 H 0 0 0 0 0 0 5.0294 8.7915 1.5300 H 0 0 0 0 0 0 3.3625 7.2210 2.5271 H 0 0 0 0 0 0 1.5820 7.9396 3.7412 H 0 0 0 0 0 0 -0.1762 7.7806 3.7178 H 0 0 0 0 0 0 3.4161 5.1429 6.0164 H 0 0 0 0 0 0 3.5842 6.3327 4.7381 H 0 0 0 0 0 0 3.4196 3.7185 3.6031 H 0 0 0 0 0 0 6.3023 2.6545 3.2583 H 0 0 0 0 0 0 6.5399 3.9888 2.1508 H 0 0 0 0 0 0 4.5334 4.7617 0.6749 H 0 0 0 0 0 0 2.6519 3.9699 -0.6924 H 0 0 0 0 0 0 2.6483 0.2367 1.4597 H 0 0 0 0 0 0 4.5382 1.0225 2.8370 H 0 0 0 0 0 0 0.2773 3.4643 -0.4007 H 0 0 0 0 0 0 -1.6514 2.7091 -1.7487 H 0 0 0 0 0 0 -1.7163 0.3867 -2.6507 H 0 0 0 0 0 0 0.1735 -1.1696 -2.1934 H 0 0 0 0 0 0 2.1128 -0.4109 -0.8537 H 0 0 0 0 0 0 -0.8384 6.7044 5.9157 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 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 43 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 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 37 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 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 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 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC00576565 > 12_S_19_5_14_13 > 15_R_37_17_14_16 > 17_S_19_15_20_18 > -7.57272 > 0.000119262 > 1 > 12_S_19_5_14_13 > 15_R_37_17_14_16 > 17_S_19_15_20_18 > 12_S_19_5_14_13 > 15_R_37_17_14_16 > 17_S_19_15_20_18 > ZINC00576565-0 $$$$ ZINC00580494 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 10.4113 2.4315 -5.9143 C 0 0 0 0 0 0 10.7324 1.0487 -5.8816 O 0 0 0 0 0 0 9.7173 0.1386 -6.0741 C 0 0 0 0 0 0 10.0730 -1.2258 -6.0458 C 0 0 0 0 0 0 9.1020 -2.2290 -6.2320 C 0 0 0 0 0 0 7.7569 -1.8669 -6.4322 C 0 0 0 0 0 0 7.3873 -0.5098 -6.4823 C 0 0 0 0 0 0 8.3619 0.4917 -6.2994 C 0 0 0 0 0 0 6.5069 -3.1354 -6.6591 S 0 0 0 0 0 0 7.1483 -4.3576 -7.1589 O 0 0 0 0 0 0 5.3961 -2.5498 -7.4232 O 0 0 0 0 0 0 5.9022 -3.4673 -5.0503 N 0 0 2 0 0 0 4.7667 -2.6548 -4.5590 C 0 0 0 0 0 0 5.2399 -1.4819 -3.6826 C 0 0 0 0 0 0 6.0966 -1.9809 -2.5989 N 0 0 0 0 0 0 7.2506 -2.7538 -3.0687 C 0 0 0 0 0 0 6.7881 -3.9467 -3.9457 C 0 0 2 0 0 0 6.1548 -4.5548 -3.2981 H 0 0 0 0 0 0 7.9441 -4.9141 -4.2785 C 0 0 0 0 0 0 9.0880 -4.6602 -3.9004 O 0 0 0 0 0 0 7.6288 -6.0127 -4.9795 N 0 0 0 0 0 0 8.7323 -6.6771 -5.5824 O 0 0 0 0 0 0 5.8208 -1.8551 -1.2326 C 0 0 0 0 0 0 6.4943 -2.3263 -0.3175 O 0 0 0 0 0 0 4.7013 -1.1472 -1.0309 O 0 0 0 0 0 0 4.2592 -0.9071 0.2944 C 0 0 0 0 0 0 2.9808 -0.0921 0.3224 C 0 0 0 0 0 0 1.8993 -0.4369 -0.5160 C 0 0 0 0 0 0 0.7073 0.3129 -0.4792 C 0 0 0 0 0 0 0.5907 1.4070 0.3999 C 0 0 0 0 0 0 1.6653 1.7498 1.2434 C 0 0 0 0 0 0 2.8576 1.0001 1.2065 C 0 0 0 0 0 0 10.0051 2.7237 -6.8836 H 0 0 0 0 0 0 9.7014 2.6948 -5.1291 H 0 0 0 0 0 0 11.3171 3.0146 -5.7480 H 0 0 0 0 0 0 11.1033 -1.5066 -5.8800 H 0 0 0 0 0 0 9.3857 -3.2719 -6.2140 H 0 0 0 0 0 0 6.3553 -0.2455 -6.6609 H 0 0 0 0 0 0 8.0451 1.5226 -6.3392 H 0 0 0 0 0 0 4.1576 -2.2900 -5.3859 H 0 0 0 0 0 0 4.1063 -3.2991 -3.9772 H 0 0 0 0 0 0 4.3672 -0.9246 -3.3420 H 0 0 0 0 0 0 5.8156 -0.7714 -4.2727 H 0 0 0 0 0 0 7.9113 -2.0924 -3.6282 H 0 0 0 0 0 0 7.8522 -3.1188 -2.2332 H 0 0 0 0 0 0 6.8473 -5.9701 -5.6233 H 0 0 0 0 0 0 8.3623 -7.4696 -5.9387 H 0 0 0 0 0 0 5.0386 -0.3832 0.8499 H 0 0 0 0 0 0 4.0807 -1.8563 0.8019 H 0 0 0 0 0 0 1.9841 -1.2771 -1.1900 H 0 0 0 0 0 0 -0.1183 0.0481 -1.1241 H 0 0 0 0 0 0 -0.3239 1.9820 0.4289 H 0 0 0 0 0 0 1.5744 2.5876 1.9198 H 0 0 0 0 0 0 3.6770 1.2676 1.8582 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 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 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 23 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 19 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 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 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 54 1 0 0 0 M END > ZINC00580494 > 17_R_12_19_16_18 > 4.42956 > 8.25211e-05 > 1 > 12_R_9_17_13 > 17_R_12_19_16_18 > 12_R_9_17_13 > 17_R_12_19_16_18 > ZINC00580494-1 $$$$ ZINC00587714 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.2836 1.2488 0.8651 C 0 0 0 0 0 0 0.6515 0.3532 1.6941 C 0 0 0 0 0 0 3.0750 -0.0176 2.0942 C 0 0 0 0 0 0 3.4796 1.2586 2.8501 C 0 0 0 0 0 0 2.0444 -0.7253 -0.0490 C 0 0 0 0 0 0 3.1577 -0.3494 -1.0055 C 0 0 0 0 0 0 3.0032 0.7698 -1.8519 C 0 0 0 0 0 0 4.0574 1.1685 -2.6942 C 0 0 0 0 0 0 5.2695 0.4512 -2.6978 C 0 0 0 0 0 0 6.3387 0.8748 -3.5104 C 0 0 0 0 0 0 7.5646 0.1787 -3.4912 C 0 0 0 0 0 0 7.7059 -0.9693 -2.6849 C 0 0 0 0 0 0 6.6351 -1.4042 -1.8794 C 0 0 0 0 0 0 5.4198 -0.6885 -1.8713 C 0 0 0 0 0 0 4.3600 -1.0900 -1.0333 C 0 0 0 0 0 0 8.7388 0.7016 -4.2977 C 0 0 0 0 0 0 9.1703 2.0354 -3.8580 N 0 0 2 0 0 0 9.8316 1.9978 -2.6255 N 0 0 0 0 0 0 9.2259 2.4109 -1.5016 C 0 0 0 0 0 0 8.0821 2.8690 -1.4836 O 0 0 0 0 0 0 10.0533 2.3434 -0.2488 C 0 0 0 0 0 0 11.0416 1.3467 -0.0689 C 0 0 0 0 0 0 11.8000 1.2981 1.1189 C 0 0 0 0 0 0 11.5643 2.2282 2.1594 C 0 0 0 0 0 0 10.5740 3.2178 1.9781 C 0 0 0 0 0 0 9.8211 3.2708 0.7892 C 0 0 0 0 0 0 12.3705 2.2123 3.4303 C 0 0 0 0 0 0 12.5295 3.2426 4.0829 O 0 0 0 0 0 0 12.8169 1.0063 3.8178 N 0 0 0 0 0 0 13.2062 0.8923 5.1800 O 0 0 0 0 0 0 0.1216 2.2550 0.7476 H 0 0 0 0 0 0 -0.4810 0.8477 -0.1293 H 0 0 0 0 0 0 -1.2504 1.3510 1.3610 H 0 0 0 0 0 0 0.2122 -0.6367 1.8330 H 0 0 0 0 0 0 0.7207 0.7883 2.6918 H 0 0 0 0 0 0 2.7619 -0.7964 2.7923 H 0 0 0 0 0 0 3.9733 -0.3975 1.6061 H 0 0 0 0 0 0 2.6649 1.6790 3.4399 H 0 0 0 0 0 0 4.2948 1.0470 3.5442 H 0 0 0 0 0 0 3.8369 2.0327 2.1689 H 0 0 0 0 0 0 2.1644 -1.7493 0.3103 H 0 0 0 0 0 0 1.1113 -0.7094 -0.6136 H 0 0 0 0 0 0 2.0850 1.3403 -1.8653 H 0 0 0 0 0 0 3.9408 2.0342 -3.3318 H 0 0 0 0 0 0 6.2355 1.7577 -4.1248 H 0 0 0 0 0 0 8.6416 -1.5093 -2.6673 H 0 0 0 0 0 0 6.7630 -2.2789 -1.2586 H 0 0 0 0 0 0 4.4877 -1.9581 -0.4021 H 0 0 0 0 0 0 9.5802 0.0077 -4.2669 H 0 0 0 0 0 0 8.4276 0.7679 -5.3413 H 0 0 0 0 0 0 8.3502 2.6310 -3.7354 H 0 0 0 0 0 0 10.7996 1.7165 -2.6013 H 0 0 0 0 0 0 11.2306 0.6112 -0.8374 H 0 0 0 0 0 0 12.5694 0.5457 1.2149 H 0 0 0 0 0 0 10.3945 3.9472 2.7569 H 0 0 0 0 0 0 9.0661 4.0361 0.6702 H 0 0 0 0 0 0 12.4694 0.1328 3.4537 H 0 0 0 0 0 0 13.7144 0.0968 5.2197 H 0 0 0 0 0 0 2.0056 0.2331 1.0878 N 0 3 0 0 0 0 2.2287 1.1290 0.6751 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 34 1 0 0 0 2 35 1 0 0 0 2 59 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 59 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 41 1 0 0 0 5 42 1 0 0 0 5 59 1 0 0 0 6 15 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 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 16 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 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 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 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 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00587714 > 66.0565 > 0.000125628 > 1 > 17_R_18_16_51 > 17_R_18_16_51 > ZINC00587714-2 $$$$ ZINC00587715 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.0372 3.7981 3.3453 C 0 0 0 0 0 0 -1.1801 2.6061 2.8799 C 0 0 0 0 0 0 -1.8323 1.2615 3.2653 C 0 0 0 0 0 0 -1.9879 2.6790 0.5224 C 0 0 0 0 0 0 -1.6543 2.7234 -0.9585 C 0 0 0 0 0 0 -2.6779 3.0153 -1.8855 C 0 0 0 0 0 0 -2.4027 3.0312 -3.2658 C 0 0 0 0 0 0 -1.1028 2.7541 -3.7269 C 0 0 0 0 0 0 -0.0776 2.4642 -2.8079 C 0 0 0 0 0 0 -0.3511 2.4461 -1.4244 C 0 0 0 0 0 0 0.7705 2.1781 -0.4466 C 0 0 0 0 0 0 0.2885 1.7833 0.9669 C 0 0 1 0 0 0 -0.1152 0.7705 0.9185 H 0 0 0 0 0 0 1.5159 1.7894 1.9051 C 0 0 0 0 0 0 1.9137 3.1451 2.0498 O 0 0 0 0 0 0 2.9350 3.2702 3.0059 N 0 0 0 0 0 0 2.6304 3.8790 4.1636 C 0 0 0 0 0 0 1.4629 4.0302 4.5221 O 0 0 0 0 0 0 3.7797 4.3930 5.0451 C 0 0 0 0 0 0 5.1480 4.1979 4.4021 C 0 0 0 0 0 0 5.9476 3.0886 4.7513 C 0 0 0 0 0 0 7.1885 2.8820 4.1171 C 0 0 0 0 0 0 7.6445 3.7858 3.1299 C 0 0 0 0 0 0 6.8424 4.8953 2.7878 C 0 0 0 0 0 0 5.6081 5.1102 3.4286 C 0 0 0 0 0 0 8.9362 3.5549 2.4003 C 0 0 0 0 0 0 9.0121 3.7768 1.1932 O 0 0 0 0 0 0 9.9637 3.1451 3.1604 N 0 0 0 0 0 0 11.0904 2.6227 2.4703 O 0 0 0 0 0 0 -3.0493 3.7803 2.9404 H 0 0 0 0 0 0 -2.1367 3.7925 4.4323 H 0 0 0 0 0 0 -1.5775 4.7519 3.0812 H 0 0 0 0 0 0 -0.2781 2.6898 3.4754 H 0 0 0 0 0 0 -1.9730 1.2075 4.3464 H 0 0 0 0 0 0 -2.8179 1.1265 2.8197 H 0 0 0 0 0 0 -1.2157 0.4055 2.9912 H 0 0 0 0 0 0 -2.6417 3.5244 0.7374 H 0 0 0 0 0 0 -2.5728 1.7733 0.6824 H 0 0 0 0 0 0 -3.6851 3.2234 -1.5513 H 0 0 0 0 0 0 -3.1885 3.2539 -3.9747 H 0 0 0 0 0 0 -0.8919 2.7683 -4.7876 H 0 0 0 0 0 0 0.9192 2.2640 -3.1770 H 0 0 0 0 0 0 1.4146 1.3946 -0.8504 H 0 0 0 0 0 0 1.3806 3.0825 -0.4109 H 0 0 0 0 0 0 1.2923 1.3263 2.8682 H 0 0 0 0 0 0 2.3316 1.2047 1.4740 H 0 0 0 0 0 0 3.8563 3.2973 2.5814 H 0 0 0 0 0 0 3.6211 5.4528 5.2484 H 0 0 0 0 0 0 3.7415 3.8830 6.0083 H 0 0 0 0 0 0 5.6102 2.3830 5.4981 H 0 0 0 0 0 0 7.7749 2.0123 4.3781 H 0 0 0 0 0 0 7.1822 5.5858 2.0266 H 0 0 0 0 0 0 5.0137 5.9714 3.1549 H 0 0 0 0 0 0 9.9121 2.8201 4.1138 H 0 0 0 0 0 0 11.7828 2.6090 3.1136 H 0 0 0 0 0 0 -0.8027 2.7031 1.4293 N 0 3 2 0 0 0 -0.3836 3.6190 1.3297 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 56 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 56 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 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 56 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 17 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC00587715 > 12_S_56_14_11_13 > 56_S_12_2_4_57 > 63.1799 > 9.13385e-05 > 1 > 12_S_56_14_11_13 > 56_S_12_2_4_57 > 12_S_56_14_11_13 > 56_S_12_2_4_57 > ZINC00587715-3 $$$$ ZINC00587735 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.0644 -5.2441 -4.0640 C 0 0 0 0 0 0 3.7382 -3.8882 -4.1067 C 0 0 0 0 0 0 5.0501 -3.7635 -4.6022 C 0 0 0 0 0 0 5.6704 -2.5014 -4.6421 C 0 0 0 0 0 0 4.9871 -1.3528 -4.1890 C 0 0 0 0 0 0 3.6655 -1.4716 -3.6890 C 0 0 0 0 0 0 3.0511 -2.7438 -3.6550 C 0 0 0 0 0 0 2.9067 -0.2440 -3.1987 C 0 0 0 0 0 0 1.6230 -0.5545 -2.6682 O 0 0 0 0 0 0 0.8417 0.4756 -2.1943 C 0 0 0 0 0 0 -0.4095 0.1231 -1.6477 C 0 0 0 0 0 0 -1.2796 1.1086 -1.1419 C 0 0 0 0 0 0 -0.9087 2.4655 -1.2009 C 0 0 0 0 0 0 0.3484 2.8302 -1.7177 C 0 0 0 0 0 0 1.2191 1.8426 -2.2205 C 0 0 0 0 0 0 -2.0031 3.7264 -0.5322 S 0 0 0 0 0 0 -2.7549 3.1426 0.5862 O 0 0 0 0 0 0 -1.2160 4.9429 -0.2831 O 0 0 0 0 0 0 -3.1571 4.1025 -1.7960 N 0 0 1 0 0 0 -2.8424 5.2331 -2.7058 C 0 0 0 0 0 0 -2.3273 4.7711 -4.0843 C 0 0 2 0 0 0 -2.3023 5.6348 -4.7511 H 0 0 0 0 0 0 -3.2109 3.6875 -4.7128 C 0 0 0 0 0 0 -3.4651 2.5484 -3.7189 C 0 0 0 0 0 0 -4.0723 3.0865 -2.4004 C 0 0 1 0 0 0 -4.9706 3.6329 -2.6907 H 0 0 0 0 0 0 -4.6637 1.9641 -1.5190 C 0 0 0 0 0 0 -4.6662 0.8016 -1.9255 O 0 0 0 0 0 0 -5.1778 2.3251 -0.3352 N 0 0 0 0 0 0 -5.3828 1.2556 0.5796 O 0 0 0 0 0 0 -1.0002 4.3138 -3.9699 O 0 0 0 0 0 0 5.6879 -0.0064 -4.2469 C 0 0 0 0 0 0 2.4852 -5.4046 -4.9734 H 0 0 0 0 0 0 3.8000 -6.0443 -3.9780 H 0 0 0 0 0 0 2.3902 -5.3148 -3.2099 H 0 0 0 0 0 0 5.5859 -4.6334 -4.9537 H 0 0 0 0 0 0 6.6777 -2.4227 -5.0245 H 0 0 0 0 0 0 2.0433 -2.8469 -3.2795 H 0 0 0 0 0 0 2.7984 0.4429 -4.0393 H 0 0 0 0 0 0 3.5061 0.2455 -2.4297 H 0 0 0 0 0 0 -0.7031 -0.9161 -1.6109 H 0 0 0 0 0 0 -2.2262 0.8237 -0.7070 H 0 0 0 0 0 0 0.6283 3.8733 -1.7412 H 0 0 0 0 0 0 2.1681 2.1632 -2.6209 H 0 0 0 0 0 0 -3.7579 5.8078 -2.8486 H 0 0 0 0 0 0 -2.1399 5.9303 -2.2498 H 0 0 0 0 0 0 -2.7644 3.3013 -5.6295 H 0 0 0 0 0 0 -4.1666 4.1272 -5.0011 H 0 0 0 0 0 0 -2.5363 2.0147 -3.5182 H 0 0 0 0 0 0 -4.1338 1.8223 -4.1841 H 0 0 0 0 0 0 -4.7585 3.1179 0.1412 H 0 0 0 0 0 0 -5.8254 1.6570 1.3112 H 0 0 0 0 0 0 -0.6827 4.0703 -4.8264 H 0 0 0 0 0 0 5.8058 0.4064 -3.2448 H 0 0 0 0 0 0 6.6805 -0.0935 -4.6894 H 0 0 0 0 0 0 5.1165 0.6988 -4.8507 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 32 1 0 0 0 6 7 1 0 0 0 6 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 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 25 1 0 0 0 19 20 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 21 23 1 0 0 0 21 31 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 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 51 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 M END > ZINC00587735 > 21_S_31_20_23_22 > 25_S_19_27_24_26 > 5.20438 > 5.61615e-05 > 1 > 19_S_16_25_20 > 21_S_31_20_23_22 > 25_S_19_27_24_26 > 19_S_16_25_20 > 21_S_31_20_23_22 > 25_S_19_27_24_26 > ZINC00587735-4 $$$$ ZINC00587755 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.5442 0.8697 3.0057 C 0 0 0 0 0 0 3.7499 2.1447 3.2323 C 0 0 0 0 0 0 3.8218 2.7833 4.4892 C 0 0 0 0 0 0 3.0979 3.9654 4.7309 C 0 0 0 0 0 0 2.2963 4.5169 3.7155 C 0 0 0 0 0 0 2.2200 3.8857 2.4597 C 0 0 0 0 0 0 2.9433 2.6984 2.2055 C 0 0 0 0 0 0 2.8506 2.0242 0.8416 C 0 0 0 0 0 0 2.0250 2.7314 -0.0773 O 0 0 0 0 0 0 1.8903 2.2317 -1.3534 C 0 0 0 0 0 0 2.4736 1.0203 -1.8033 C 0 0 0 0 0 0 2.2852 0.5907 -3.1315 C 0 0 0 0 0 0 1.5409 1.3755 -4.0329 C 0 0 0 0 0 0 0.9193 2.5543 -3.5802 C 0 0 0 0 0 0 1.1057 2.9837 -2.2513 C 0 0 0 0 0 0 1.2863 0.8032 -5.7246 S 0 0 0 0 0 0 1.3723 -0.6634 -5.7290 O 0 0 0 0 0 0 0.0700 1.4482 -6.2429 O 0 0 0 0 0 0 2.6230 1.4009 -6.6911 N 0 0 1 0 0 0 2.4153 2.6009 -7.5256 C 0 0 0 0 0 0 2.9519 3.8634 -6.8392 C 0 0 2 0 0 0 2.9329 4.6850 -7.5574 H 0 0 0 0 0 0 4.3909 3.6846 -6.3382 C 0 0 0 0 0 0 4.6094 2.3824 -5.5327 C 0 0 1 0 0 0 4.0560 2.4707 -4.5974 H 0 0 0 0 0 0 4.0487 1.1564 -6.3314 C 0 0 1 0 0 0 4.6025 1.1549 -7.2711 H 0 0 0 0 0 0 4.3634 -0.2491 -5.7673 C 0 0 0 0 0 0 4.8858 -0.3976 -4.6639 O 0 0 0 0 0 0 4.0851 -1.2817 -6.5758 N 0 0 0 0 0 0 4.9884 -2.3746 -6.4991 O 0 0 0 0 0 0 6.1127 2.3056 -5.1802 C 0 0 0 0 0 0 2.0977 4.2375 -5.7870 O 0 0 0 0 0 0 5.2686 1.0072 2.2026 H 0 0 0 0 0 0 5.0929 0.5780 3.9015 H 0 0 0 0 0 0 3.8810 0.0462 2.7402 H 0 0 0 0 0 0 4.4338 2.3699 5.2779 H 0 0 0 0 0 0 3.1575 4.4488 5.6952 H 0 0 0 0 0 0 1.7391 5.4242 3.8979 H 0 0 0 0 0 0 1.5994 4.3222 1.6908 H 0 0 0 0 0 0 2.4538 1.0186 0.9877 H 0 0 0 0 0 0 3.8587 1.9398 0.4329 H 0 0 0 0 0 0 3.0660 0.3960 -1.1523 H 0 0 0 0 0 0 2.7066 -0.3477 -3.4573 H 0 0 0 0 0 0 0.3053 3.1294 -4.2552 H 0 0 0 0 0 0 0.6429 3.8999 -1.9152 H 0 0 0 0 0 0 2.9515 2.4557 -8.4641 H 0 0 0 0 0 0 1.3702 2.7116 -7.8140 H 0 0 0 0 0 0 4.6810 4.5526 -5.7445 H 0 0 0 0 0 0 5.0543 3.6777 -7.2039 H 0 0 0 0 0 0 3.7402 -1.1586 -7.5165 H 0 0 0 0 0 0 4.5080 -3.0965 -6.8755 H 0 0 0 0 0 0 6.7211 2.0908 -6.0589 H 0 0 0 0 0 0 6.4638 3.2477 -4.7581 H 0 0 0 0 0 0 6.3307 1.5460 -4.4310 H 0 0 0 0 0 0 1.2082 4.2460 -6.1114 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 40 1 0 0 0 7 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 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 2 0 0 0 16 19 1 0 0 0 19 26 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 1 0 0 0 21 23 1 0 0 0 21 33 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 24 32 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 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 33 56 1 0 0 0 M END > ZINC00587755 > 21_S_33_20_23_22 > 24_S_26_23_32_25 > 26_S_19_28_24_27 > 13.8501 > 7.53299e-05 > 1 > 19_S_16_26_20 > 21_S_33_20_23_22 > 24_S_26_23_32_25 > 26_S_19_28_24_27 > 19_S_16_26_20 > 21_S_33_20_23_22 > 24_S_26_23_32_25 > 26_S_19_28_24_27 > ZINC00587755-5 $$$$ ZINC00588651 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4348 5.6449 0.0372 C 0 0 0 0 0 0 -0.2144 4.1383 -0.0086 C 0 0 0 0 0 0 1.0144 3.5971 0.1408 C 0 0 0 0 0 0 1.2259 2.2202 0.1126 N 0 0 0 0 0 0 0.2297 1.4074 -0.0510 C 0 0 0 0 0 0 -1.1960 1.9336 -0.2102 C 0 0 0 0 0 0 -2.1275 1.1263 -0.3253 O 0 0 0 0 0 0 -1.3409 3.2903 -0.2101 N 0 0 0 0 0 0 -2.7013 3.8524 -0.3389 C 0 0 0 0 0 0 -2.9865 4.3979 -1.7415 C 0 0 0 0 0 0 -2.2902 4.0758 -2.7015 O 0 0 0 0 0 0 -4.0283 5.2267 -1.8645 N 0 0 0 0 0 0 -4.4293 5.8326 -3.1245 C 0 0 0 0 0 0 -5.7547 6.5591 -2.9953 C 0 0 0 0 0 0 -5.8627 7.9187 -3.3891 C 0 0 0 0 0 0 -7.0886 8.6158 -3.2721 C 0 0 0 0 0 0 -8.2094 7.9301 -2.7559 C 0 0 0 0 0 0 -8.0876 6.5924 -2.3762 C 0 0 0 0 0 0 -6.8851 5.8792 -2.4819 C 0 0 0 0 0 0 -9.3480 6.2267 -1.9199 O 0 0 0 0 0 0 -10.2438 7.3313 -2.0152 N 0 0 0 0 0 0 -9.5356 8.3287 -2.5179 C 0 0 0 0 0 0 -10.0532 9.5340 -2.7535 N 0 0 0 0 0 0 0.2834 0.0272 -0.0997 N 0 0 0 0 0 0 1.4993 -0.7650 -0.0003 C 0 0 0 0 0 0 1.2109 -2.2695 -0.0967 C 0 0 0 0 0 0 2.4765 -3.0975 0.0082 C 0 0 0 0 0 0 3.2111 -3.4189 -1.1526 C 0 0 0 0 0 0 4.3889 -4.1851 -1.0546 C 0 0 0 0 0 0 4.8369 -4.6317 0.2036 C 0 0 0 0 0 0 4.1072 -4.3105 1.3645 C 0 0 0 0 0 0 2.9293 -3.5443 1.2675 C 0 0 0 0 0 0 0.5169 6.1648 0.1531 H 0 0 0 0 0 0 -0.8833 6.0126 -0.8851 H 0 0 0 0 0 0 -1.0594 5.9295 0.8837 H 0 0 0 0 0 0 1.8954 4.2054 0.2937 H 0 0 0 0 0 0 -3.4764 3.1206 -0.1074 H 0 0 0 0 0 0 -2.8471 4.6404 0.3980 H 0 0 0 0 0 0 -4.5662 5.4653 -1.0463 H 0 0 0 0 0 0 -3.6470 6.5163 -3.4592 H 0 0 0 0 0 0 -4.5249 5.0632 -3.8936 H 0 0 0 0 0 0 -4.9993 8.4371 -3.7829 H 0 0 0 0 0 0 -7.1678 9.6513 -3.5684 H 0 0 0 0 0 0 -6.8371 4.8423 -2.1836 H 0 0 0 0 0 0 -9.5518 10.2050 -3.3111 H 0 0 0 0 0 0 -11.0519 9.6468 -2.6763 H 0 0 0 0 0 0 -0.5964 -0.4531 -0.2485 H 0 0 0 0 0 0 2.1862 -0.4640 -0.7936 H 0 0 0 0 0 0 1.9956 -0.5389 0.9452 H 0 0 0 0 0 0 0.5237 -2.5746 0.6939 H 0 0 0 0 0 0 0.7170 -2.5004 -1.0417 H 0 0 0 0 0 0 2.8765 -3.0767 -2.1214 H 0 0 0 0 0 0 4.9498 -4.4287 -1.9453 H 0 0 0 0 0 0 5.7410 -5.2184 0.2784 H 0 0 0 0 0 0 4.4519 -4.6504 2.3303 H 0 0 0 0 0 0 2.3775 -3.2988 2.1635 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 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 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 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 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 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00588651 > -10.6359 > 0.000114513 > 1 > ZINC00588651-6 $$$$ ZINC00588652 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0663 5.3586 0.3677 C 0 0 0 0 0 0 -0.6865 3.8928 0.2008 C 0 0 0 0 0 0 0.5556 3.4459 0.4887 C 0 0 0 0 0 0 0.9104 2.1053 0.3537 N 0 0 0 0 0 0 0.0389 1.2344 -0.0484 C 0 0 0 0 0 0 -1.3940 1.6502 -0.3782 C 0 0 0 0 0 0 -2.2088 0.7831 -0.7206 O 0 0 0 0 0 0 -1.6764 2.9802 -0.2644 N 0 0 0 0 0 0 -3.0505 3.4363 -0.5588 C 0 0 0 0 0 0 -3.1616 4.1318 -1.9182 C 0 0 0 0 0 0 -2.3373 3.9271 -2.8067 O 0 0 0 0 0 0 -4.1950 4.9546 -2.0909 N 0 0 0 0 0 0 -4.4665 5.7027 -3.3034 C 0 0 0 0 0 0 -5.7039 6.5744 -3.1452 C 0 0 0 0 0 0 -6.1260 7.3861 -4.2176 C 0 0 0 0 0 0 -7.2727 8.1939 -4.0704 C 0 0 0 0 0 0 -7.9712 8.1682 -2.8474 C 0 0 0 0 0 0 -9.1200 8.7649 -2.2349 C 0 0 0 0 0 0 -9.3083 8.3486 -1.0094 N 0 0 0 0 0 0 -8.2946 7.4706 -0.7808 N 0 0 0 0 0 0 -8.2092 6.9996 0.1053 H 0 0 0 0 0 0 -7.4401 7.3096 -1.8546 C 0 0 0 0 0 0 -6.3392 6.5118 -1.9458 N 0 0 0 0 0 0 -9.9760 9.6894 -2.8287 N 0 0 0 0 0 0 0.2414 -0.1209 -0.2284 N 0 0 0 0 0 0 1.5040 -0.8120 -0.0188 C 0 0 0 0 0 0 1.3891 -2.3141 -0.3127 C 0 0 0 0 0 0 2.7035 -3.0372 -0.0935 C 0 0 0 0 0 0 3.6309 -3.1572 -1.1498 C 0 0 0 0 0 0 4.8535 -3.8259 -0.9450 C 0 0 0 0 0 0 5.1537 -4.3758 0.3162 C 0 0 0 0 0 0 4.2311 -4.2556 1.3734 C 0 0 0 0 0 0 3.0082 -3.5871 1.1696 C 0 0 0 0 0 0 -0.2102 5.9357 0.7189 H 0 0 0 0 0 0 -1.3774 5.8009 -0.5783 H 0 0 0 0 0 0 -1.8589 5.4845 1.1049 H 0 0 0 0 0 0 1.3357 4.1058 0.8430 H 0 0 0 0 0 0 -3.7721 2.6183 -0.5518 H 0 0 0 0 0 0 -3.3957 4.1053 0.2277 H 0 0 0 0 0 0 -4.8798 5.1256 -1.3646 H 0 0 0 0 0 0 -3.6095 6.3325 -3.5472 H 0 0 0 0 0 0 -4.6136 5.0123 -4.1354 H 0 0 0 0 0 0 -5.5747 7.3903 -5.1483 H 0 0 0 0 0 0 -7.6198 8.8256 -4.8741 H 0 0 0 0 0 0 -9.8524 10.0222 -3.7717 H 0 0 0 0 0 0 -10.7634 10.0505 -2.3101 H 0 0 0 0 0 0 -0.5529 -0.6535 -0.5636 H 0 0 0 0 0 0 2.2662 -0.3626 -0.6581 H 0 0 0 0 0 0 1.8287 -0.6559 1.0116 H 0 0 0 0 0 0 0.6274 -2.7670 0.3235 H 0 0 0 0 0 0 1.0671 -2.4746 -1.3426 H 0 0 0 0 0 0 3.4100 -2.7344 -2.1194 H 0 0 0 0 0 0 5.5621 -3.9151 -1.7556 H 0 0 0 0 0 0 6.0921 -4.8875 0.4733 H 0 0 0 0 0 0 4.4621 -4.6748 2.3419 H 0 0 0 0 0 0 2.3076 -3.4957 1.9871 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 5 6 1 0 0 0 5 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 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 23 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 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 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 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 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 > ZINC00588652 > -58.6182 > 6.88717e-05 > 1 > ZINC00588652-7 $$$$ ZINC00588652 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.1916 5.3276 0.3248 C 0 0 0 0 0 0 -0.7809 3.8688 0.1681 C 0 0 0 0 0 0 0.4689 3.4495 0.4640 C 0 0 0 0 0 0 0.8518 2.1156 0.3401 N 0 0 0 0 0 0 -0.0009 1.2242 -0.0577 C 0 0 0 0 0 0 -1.4406 1.6080 -0.3963 C 0 0 0 0 0 0 -2.2352 0.7211 -0.7355 O 0 0 0 0 0 0 -1.7503 2.9329 -0.2942 N 0 0 0 0 0 0 -3.1308 3.3599 -0.6014 C 0 0 0 0 0 0 -3.2418 4.0500 -1.9634 C 0 0 0 0 0 0 -2.4349 3.8173 -2.8614 O 0 0 0 0 0 0 -4.2551 4.8989 -2.1276 N 0 0 0 0 0 0 -4.5228 5.6502 -3.3395 C 0 0 0 0 0 0 -5.7221 6.5662 -3.1587 C 0 0 0 0 0 0 -6.1569 7.3894 -4.2173 C 0 0 0 0 0 0 -7.2719 8.2226 -4.0053 C 0 0 0 0 0 0 -7.8785 8.1744 -2.7407 C 0 0 0 0 0 0 -8.9631 8.8431 -2.2090 C 0 0 0 0 0 0 -9.1037 8.3958 -0.9160 N 0 0 0 0 0 0 -8.1354 7.4611 -0.6168 N 0 0 0 0 0 0 -9.8001 8.6801 -0.2426 H 0 0 0 0 0 0 -7.3930 7.3355 -1.7426 C 0 0 0 0 0 0 -6.3270 6.5383 -1.9447 N 0 0 0 0 0 0 -9.7675 9.7846 -2.8352 N 0 0 0 0 0 0 0.2292 -0.1281 -0.2262 N 0 0 0 0 0 0 1.5037 -0.7933 -0.0055 C 0 0 0 0 0 0 1.4187 -2.2995 -0.2880 C 0 0 0 0 0 0 2.7456 -2.9959 -0.0576 C 0 0 0 0 0 0 3.6792 -3.1077 -1.1094 C 0 0 0 0 0 0 4.9133 -3.7514 -0.8942 C 0 0 0 0 0 0 5.2189 -4.2845 0.3730 C 0 0 0 0 0 0 4.2902 -4.1724 1.4257 C 0 0 0 0 0 0 3.0558 -3.5288 1.2114 C 0 0 0 0 0 0 -0.3542 5.9213 0.6927 H 0 0 0 0 0 0 -1.4917 5.7619 -0.6285 H 0 0 0 0 0 0 -2.0015 5.4407 1.0450 H 0 0 0 0 0 0 1.2334 4.1278 0.8171 H 0 0 0 0 0 0 -3.8357 2.5275 -0.6013 H 0 0 0 0 0 0 -3.4982 4.0216 0.1813 H 0 0 0 0 0 0 -4.9203 5.0931 -1.3873 H 0 0 0 0 0 0 -3.6486 6.2472 -3.6042 H 0 0 0 0 0 0 -4.7127 4.9614 -4.1640 H 0 0 0 0 0 0 -5.6478 7.3829 -5.1704 H 0 0 0 0 0 0 -7.6461 8.8724 -4.7820 H 0 0 0 0 0 0 -9.6215 10.0795 -3.7898 H 0 0 0 0 0 0 -10.5517 10.2428 -2.3933 H 0 0 0 0 0 0 -0.5545 -0.6780 -0.5586 H 0 0 0 0 0 0 2.2601 -0.3344 -0.6451 H 0 0 0 0 0 0 1.8206 -0.6229 1.0250 H 0 0 0 0 0 0 0.6629 -2.7618 0.3486 H 0 0 0 0 0 0 1.1041 -2.4741 -1.3180 H 0 0 0 0 0 0 3.4540 -2.6975 -2.0834 H 0 0 0 0 0 0 5.6266 -3.8344 -1.7014 H 0 0 0 0 0 0 6.1662 -4.7771 0.5380 H 0 0 0 0 0 0 4.5252 -4.5785 2.3988 H 0 0 0 0 0 0 2.3503 -3.4432 2.0254 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 5 6 1 0 0 0 5 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 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 23 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 24 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 22 23 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 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 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 > ZINC00588652 > -36.6681 > 9.17211e-05 > 1 > ZINC00588652-8 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.8975 1.5787 3.1980 C 0 0 0 0 0 0 -8.1388 3.0821 3.1541 C 0 0 0 0 0 0 -9.3673 3.6088 3.3507 C 0 0 0 0 0 0 -9.5973 4.9828 3.3229 N 0 0 0 0 0 0 -8.6193 5.8068 3.1122 C 0 0 0 0 0 0 -7.1948 5.2973 2.8975 C 0 0 0 0 0 0 -6.2787 6.1151 2.7385 O 0 0 0 0 0 0 -7.0327 3.9427 2.9011 N 0 0 0 0 0 0 -5.6704 3.3978 2.7258 C 0 0 0 0 0 0 -5.4221 2.8595 1.3134 C 0 0 0 0 0 0 -6.1931 3.1143 0.3909 O 0 0 0 0 0 0 -4.3272 2.1135 1.1406 N 0 0 0 0 0 0 -3.9413 1.5212 -0.1291 C 0 0 0 0 0 0 -2.5234 0.9857 -0.0640 C 0 0 0 0 0 0 -2.2357 -0.3239 -0.5059 C 0 0 0 0 0 0 -0.9204 -0.8322 -0.4364 C 0 0 0 0 0 0 0.1341 -0.0404 0.0721 C 0 0 0 0 0 0 -0.1782 1.2763 0.5075 C 0 0 0 0 0 0 -1.4855 1.7935 0.4488 C 0 0 0 0 0 0 1.0413 1.7804 0.9325 N 0 0 0 0 0 0 1.2048 2.7042 1.3034 H 0 0 0 0 0 0 2.0739 0.9060 0.8097 N 0 0 0 0 0 0 1.5412 -0.1728 0.2999 C 0 0 0 0 0 0 2.3033 -1.3048 0.0238 N 0 0 0 0 0 0 -8.6929 7.1858 3.0565 N 0 0 0 0 0 0 -9.9141 7.9629 3.1999 C 0 0 0 0 0 0 -9.6498 9.4703 3.0817 C 0 0 0 0 0 0 -10.9209 10.2827 3.2326 C 0 0 0 0 0 0 -11.7067 10.5855 2.1007 C 0 0 0 0 0 0 -12.8896 11.3371 2.2415 C 0 0 0 0 0 0 -13.2914 11.7877 3.5138 C 0 0 0 0 0 0 -12.5104 11.4850 4.6460 C 0 0 0 0 0 0 -11.3274 10.7334 4.5062 C 0 0 0 0 0 0 -7.2546 1.3053 4.0345 H 0 0 0 0 0 0 -8.8399 1.0460 3.3300 H 0 0 0 0 0 0 -7.4589 1.2146 2.2695 H 0 0 0 0 0 0 -10.2334 2.9904 3.5429 H 0 0 0 0 0 0 -5.4913 2.6073 3.4526 H 0 0 0 0 0 0 -4.8981 4.1385 2.9377 H 0 0 0 0 0 0 -3.7200 1.9280 1.9231 H 0 0 0 0 0 0 -3.9999 2.2645 -0.9268 H 0 0 0 0 0 0 -4.6433 0.7252 -0.3832 H 0 0 0 0 0 0 -3.0251 -0.9492 -0.9002 H 0 0 0 0 0 0 -0.7039 -1.8342 -0.7733 H 0 0 0 0 0 0 -1.6847 2.8037 0.7736 H 0 0 0 0 0 0 1.9104 -2.1129 -0.4316 H 0 0 0 0 0 0 3.3015 -1.2867 0.1671 H 0 0 0 0 0 0 -7.8268 7.6763 2.8670 H 0 0 0 0 0 0 -10.6287 7.6472 2.4374 H 0 0 0 0 0 0 -10.3685 7.7373 4.1664 H 0 0 0 0 0 0 -8.9351 9.7900 3.8414 H 0 0 0 0 0 0 -9.1981 9.7006 2.1157 H 0 0 0 0 0 0 -11.4078 10.2399 1.1215 H 0 0 0 0 0 0 -13.4898 11.5664 1.3730 H 0 0 0 0 0 0 -14.1994 12.3631 3.6215 H 0 0 0 0 0 0 -12.8197 11.8279 5.6226 H 0 0 0 0 0 0 -10.7362 10.5020 5.3805 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 5 6 1 0 0 0 5 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 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 23 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 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 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 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 M END > ZINC00588653 > -18.8468 > 5.43144e-05 > 1 > ZINC00588653-9 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4113 1.7962 3.1848 C 0 0 0 0 0 0 -7.7859 3.2724 3.1495 C 0 0 0 0 0 0 -9.0523 3.6872 3.3721 C 0 0 0 0 0 0 -9.4040 5.0353 3.3555 N 0 0 0 0 0 0 -8.5068 5.9437 3.1325 C 0 0 0 0 0 0 -7.0469 5.5640 2.8892 C 0 0 0 0 0 0 -6.2113 6.4617 2.7204 O 0 0 0 0 0 0 -6.7653 4.2289 2.8800 N 0 0 0 0 0 0 -5.3662 3.8057 2.6642 C 0 0 0 0 0 0 -5.1229 3.2698 1.2504 C 0 0 0 0 0 0 -5.8798 3.5563 0.3253 O 0 0 0 0 0 0 -4.0503 2.4910 1.0781 N 0 0 0 0 0 0 -3.6784 1.9029 -0.1990 C 0 0 0 0 0 0 -2.3879 1.1118 -0.0964 C 0 0 0 0 0 0 -2.3182 -0.2028 -0.6261 C 0 0 0 0 0 0 -1.1248 -0.9546 -0.5335 C 0 0 0 0 0 0 -0.0192 -0.3571 0.0957 C 0 0 0 0 0 0 -0.0764 0.9255 0.6107 C 0 0 0 0 0 0 -1.2523 1.6878 0.5254 C 0 0 0 0 0 0 1.0842 1.3213 1.1761 N 0 0 0 0 0 0 2.8745 0.2339 1.3320 H 0 0 0 0 0 0 1.9187 0.2331 1.0064 N 0 0 0 0 0 0 1.2652 -0.7947 0.3526 C 0 0 0 0 0 0 1.8028 -2.0275 0.0213 N 0 0 0 0 0 0 -8.7030 7.3110 3.0862 N 0 0 0 0 0 0 -9.9848 7.9772 3.2552 C 0 0 0 0 0 0 -9.8557 9.5024 3.1412 C 0 0 0 0 0 0 -11.1903 10.1996 3.3186 C 0 0 0 0 0 0 -12.0191 10.4379 2.2020 C 0 0 0 0 0 0 -13.2606 11.0823 2.3675 C 0 0 0 0 0 0 -13.6782 11.4896 3.6492 C 0 0 0 0 0 0 -12.8543 11.2510 4.7662 C 0 0 0 0 0 0 -11.6127 10.6066 4.6017 C 0 0 0 0 0 0 -6.6937 1.5856 3.9775 H 0 0 0 0 0 0 -8.2926 1.1850 3.3821 H 0 0 0 0 0 0 -7.0054 1.4639 2.2298 H 0 0 0 0 0 0 -9.8560 2.9937 3.5785 H 0 0 0 0 0 0 -5.0909 3.0503 3.3982 H 0 0 0 0 0 0 -4.6555 4.6160 2.8325 H 0 0 0 0 0 0 -3.4596 2.2821 1.8676 H 0 0 0 0 0 0 -3.5506 2.6911 -0.9436 H 0 0 0 0 0 0 -4.4902 1.2637 -0.5515 H 0 0 0 0 0 0 -3.1825 -0.6415 -1.1049 H 0 0 0 0 0 0 -1.0610 -1.9558 -0.9317 H 0 0 0 0 0 0 -1.2739 2.6916 0.9229 H 0 0 0 0 0 0 1.2543 -2.7216 -0.4645 H 0 0 0 0 0 0 2.7491 -2.3160 0.2177 H 0 0 0 0 0 0 -7.8861 7.8757 2.8842 H 0 0 0 0 0 0 -10.6822 7.6033 2.5032 H 0 0 0 0 0 0 -10.4005 7.7084 4.2280 H 0 0 0 0 0 0 -9.1585 9.8803 3.8904 H 0 0 0 0 0 0 -9.4429 9.7756 2.1690 H 0 0 0 0 0 0 -11.7078 10.1247 1.2158 H 0 0 0 0 0 0 -13.8934 11.2623 1.5106 H 0 0 0 0 0 0 -14.6311 11.9828 3.7759 H 0 0 0 0 0 0 -13.1754 11.5608 5.7500 H 0 0 0 0 0 0 -10.9883 10.4237 5.4644 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 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 5 6 1 0 0 0 5 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 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 1 0 0 0 17 23 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 45 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 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 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 M END > ZINC00588653 > 7.63503 > 0.00010265 > 1 > ZINC00588653-10 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4113 1.7962 3.1848 C 0 0 0 0 0 0 -7.7859 3.2724 3.1495 C 0 0 0 0 0 0 -9.0523 3.6872 3.3721 C 0 0 0 0 0 0 -9.4040 5.0353 3.3555 N 0 0 0 0 0 0 -8.5068 5.9437 3.1325 C 0 0 0 0 0 0 -7.0469 5.5640 2.8892 C 0 0 0 0 0 0 -6.2113 6.4617 2.7204 O 0 0 0 0 0 0 -6.7653 4.2289 2.8800 N 0 0 0 0 0 0 -5.3662 3.8057 2.6642 C 0 0 0 0 0 0 -5.1229 3.2698 1.2504 C 0 0 0 0 0 0 -5.8798 3.5563 0.3253 O 0 0 0 0 0 0 -4.0503 2.4910 1.0781 N 0 0 0 0 0 0 -3.6784 1.9029 -0.1990 C 0 0 0 0 0 0 -2.3879 1.1118 -0.0964 C 0 0 0 0 0 0 -2.3182 -0.2028 -0.6261 C 0 0 0 0 0 0 -1.1248 -0.9546 -0.5335 C 0 0 0 0 0 0 -0.0192 -0.3571 0.0957 C 0 0 0 0 0 0 -0.0764 0.9255 0.6107 C 0 0 0 0 0 0 -1.2523 1.6878 0.5254 C 0 0 0 0 0 0 1.0842 1.3213 1.1761 N 0 0 0 0 0 0 2.8745 0.2339 1.3320 H 0 0 0 0 0 0 1.9187 0.2331 1.0064 N 0 0 0 0 0 0 1.2652 -0.7947 0.3526 C 0 0 0 0 0 0 1.8028 -2.0275 0.0213 N 0 0 0 0 0 0 -8.7030 7.3110 3.0862 N 0 0 0 0 0 0 -9.9848 7.9772 3.2552 C 0 0 0 0 0 0 -9.8557 9.5024 3.1412 C 0 0 0 0 0 0 -11.1903 10.1996 3.3186 C 0 0 0 0 0 0 -12.0191 10.4379 2.2020 C 0 0 0 0 0 0 -13.2606 11.0823 2.3675 C 0 0 0 0 0 0 -13.6782 11.4896 3.6492 C 0 0 0 0 0 0 -12.8543 11.2510 4.7662 C 0 0 0 0 0 0 -11.6127 10.6066 4.6017 C 0 0 0 0 0 0 -6.6937 1.5856 3.9775 H 0 0 0 0 0 0 -8.2926 1.1850 3.3821 H 0 0 0 0 0 0 -7.0054 1.4639 2.2298 H 0 0 0 0 0 0 -9.8560 2.9937 3.5785 H 0 0 0 0 0 0 -5.0909 3.0503 3.3982 H 0 0 0 0 0 0 -4.6555 4.6160 2.8325 H 0 0 0 0 0 0 -3.4596 2.2821 1.8676 H 0 0 0 0 0 0 -3.5506 2.6911 -0.9436 H 0 0 0 0 0 0 -4.4902 1.2637 -0.5515 H 0 0 0 0 0 0 -3.1825 -0.6415 -1.1049 H 0 0 0 0 0 0 -1.0610 -1.9558 -0.9317 H 0 0 0 0 0 0 -1.2739 2.6916 0.9229 H 0 0 0 0 0 0 1.2543 -2.7216 -0.4645 H 0 0 0 0 0 0 2.7491 -2.3160 0.2177 H 0 0 0 0 0 0 -7.8861 7.8757 2.8842 H 0 0 0 0 0 0 -10.6822 7.6033 2.5032 H 0 0 0 0 0 0 -10.4005 7.7084 4.2280 H 0 0 0 0 0 0 -9.1585 9.8803 3.8904 H 0 0 0 0 0 0 -9.4429 9.7756 2.1690 H 0 0 0 0 0 0 -11.7078 10.1247 1.2158 H 0 0 0 0 0 0 -13.8934 11.2623 1.5106 H 0 0 0 0 0 0 -14.6311 11.9828 3.7759 H 0 0 0 0 0 0 -13.1754 11.5608 5.7500 H 0 0 0 0 0 0 -10.9883 10.4237 5.4644 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 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 5 6 1 0 0 0 5 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 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 1 0 0 0 17 23 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 45 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 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 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 M END > ZINC00588653 > 7.63503 > 0.00010265 > 1 > ZINC00588653-11 $$$$ ZINC00594557 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9821 6.8552 -5.7032 C 0 0 0 0 0 0 6.7959 6.0079 -4.7502 C 0 0 0 0 0 0 6.2212 4.9100 -4.0929 C 0 0 0 0 0 0 7.0130 4.1502 -3.2076 C 0 0 0 0 0 0 8.3646 4.5352 -3.0177 C 0 0 0 0 0 0 9.2274 3.8292 -2.1436 C 0 0 0 0 0 0 10.5640 4.2377 -1.9786 C 0 0 0 0 0 0 11.0488 5.3527 -2.6835 C 0 0 0 0 0 0 10.1921 6.0546 -3.5508 C 0 0 0 0 0 0 8.8511 5.6658 -3.7323 C 0 0 0 0 0 0 8.0759 6.3766 -4.5758 N 0 0 0 0 0 0 6.4113 2.9525 -2.4853 C 0 0 0 0 0 0 5.0510 2.7199 -2.8364 O 0 0 0 0 0 0 4.3877 1.6744 -2.2340 C 0 0 0 0 0 0 3.0216 1.5259 -2.5450 C 0 0 0 0 0 0 2.2618 0.4833 -1.9817 C 0 0 0 0 0 0 2.8661 -0.4389 -1.1030 C 0 0 0 0 0 0 4.2288 -0.2902 -0.7759 C 0 0 0 0 0 0 4.9875 0.7548 -1.3379 C 0 0 0 0 0 0 2.0607 -1.5831 -0.5031 C 0 0 0 0 0 0 1.1017 -2.1957 -1.4375 N 0 0 1 0 0 0 1.5833 -2.8666 -2.6731 C 0 0 2 0 0 0 1.5707 -2.1018 -3.4500 H 0 0 0 0 0 0 0.5131 -3.9313 -3.0796 C 0 0 0 0 0 0 -0.7943 -3.6805 -2.3126 C 0 0 0 0 0 0 -0.2072 -3.0218 -0.7486 S 0 0 0 0 0 0 0.3417 -4.1108 0.0666 O 0 0 0 0 0 0 -1.1472 -2.0348 -0.2050 O 0 0 0 0 0 0 3.0135 -3.4467 -2.6517 C 0 0 0 0 0 0 3.2209 -4.5822 -2.2288 O 0 0 0 0 0 0 3.9934 -2.6309 -3.0733 N 0 0 0 0 0 0 5.2855 -2.9234 -2.5588 O 0 0 0 0 0 0 5.4607 7.6387 -5.1539 H 0 0 0 0 0 0 6.6222 7.3272 -6.4494 H 0 0 0 0 0 0 5.2438 6.2483 -6.2270 H 0 0 0 0 0 0 5.1843 4.6565 -4.2637 H 0 0 0 0 0 0 8.8858 2.9712 -1.5867 H 0 0 0 0 0 0 11.2199 3.6966 -1.3095 H 0 0 0 0 0 0 12.0742 5.6711 -2.5600 H 0 0 0 0 0 0 10.5554 6.9122 -4.0949 H 0 0 0 0 0 0 6.4869 3.1261 -1.4106 H 0 0 0 0 0 0 7.0057 2.0727 -2.7365 H 0 0 0 0 0 0 2.5499 2.2281 -3.2174 H 0 0 0 0 0 0 1.2115 0.3945 -2.2227 H 0 0 0 0 0 0 4.7025 -0.9875 -0.0984 H 0 0 0 0 0 0 6.0281 0.8263 -1.0606 H 0 0 0 0 0 0 2.7108 -2.3551 -0.0863 H 0 0 0 0 0 0 1.5039 -1.1790 0.3445 H 0 0 0 0 0 0 0.8527 -4.9366 -2.8245 H 0 0 0 0 0 0 0.3445 -3.9326 -4.1563 H 0 0 0 0 0 0 -1.3875 -4.5738 -2.1248 H 0 0 0 0 0 0 -1.4109 -2.9115 -2.7735 H 0 0 0 0 0 0 3.8513 -1.6293 -3.1193 H 0 0 0 0 0 0 5.8745 -2.4231 -3.1025 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 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 1 0 0 0 21 22 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 49 1 0 0 0 24 50 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 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00594557 > 22_R_21_29_24_23 > -42.9038 > 7.93433e-05 > 1 > 21_S_26_22_20 > 22_R_21_29_24_23 > 21_S_26_22_20 > 22_R_21_29_24_23 > ZINC00594557-12 $$$$ ZINC00596915 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.4677 6.7739 2.2431 C 0 0 0 0 0 0 -8.2119 6.4004 1.4454 C 0 0 0 0 0 0 -7.4654 7.5874 1.0443 N 0 0 0 0 0 0 -6.5363 8.2001 1.7896 C 0 0 0 0 0 0 -6.2230 7.8123 2.9128 O 0 0 0 0 0 0 -5.8374 9.4015 1.1297 C 0 0 1 0 0 0 -6.5915 10.1500 0.8831 H 0 0 0 0 0 0 -4.7026 10.0019 1.9747 C 0 0 1 0 0 0 -4.9207 10.0123 3.0441 H 0 0 0 0 0 0 -3.5244 9.1011 1.6542 C 0 0 1 0 0 0 -3.5233 8.2429 2.3303 H 0 0 0 0 0 0 -3.8397 8.6417 0.2152 C 0 0 2 0 0 0 -3.1955 9.0861 -0.5455 H 0 0 0 0 0 0 -5.1848 8.9275 -0.0516 O 0 0 0 0 0 0 -3.6206 7.1756 0.0927 N 0 0 0 0 0 0 -4.4696 6.1870 -0.3584 C 0 0 0 0 0 0 -3.9646 4.9799 -0.3734 N 0 0 0 0 0 0 -2.6637 5.1632 0.0808 C 0 0 0 0 0 0 -2.4329 6.5346 0.3599 C 0 0 0 0 0 0 -1.2688 7.0891 0.8057 N 0 0 0 0 0 0 -0.3206 6.1589 0.9615 C 0 0 0 0 0 0 -0.4040 4.8427 0.7434 N 0 0 0 0 0 0 -1.5649 4.2999 0.3035 C 0 0 0 0 0 0 -1.6693 2.9791 0.0651 N 0 0 0 0 0 0 -0.7780 1.9736 0.1279 C 0 0 0 0 0 0 -0.6980 1.0561 -0.9382 C 0 0 0 0 0 0 0.2119 -0.0182 -0.8884 C 0 0 0 0 0 0 1.0544 -0.1932 0.2374 C 0 0 0 0 0 0 0.9626 0.7244 1.3020 C 0 0 0 0 0 0 0.0539 1.7982 1.2527 C 0 0 0 0 0 0 1.9708 -1.2128 0.3704 O 0 0 0 0 0 0 2.0986 -2.1424 -0.6953 C 0 0 0 0 0 0 1.0169 6.6628 1.4576 C 0 0 0 0 0 0 -2.3027 9.8215 1.7499 O 0 0 0 0 0 0 -4.3779 11.3233 1.5744 O 0 0 0 0 0 0 -9.2077 7.2969 3.1645 H 0 0 0 0 0 0 -10.1321 7.4177 1.6662 H 0 0 0 0 0 0 -10.0291 5.8815 2.5211 H 0 0 0 0 0 0 -8.4935 5.8465 0.5494 H 0 0 0 0 0 0 -7.5774 5.7331 2.0331 H 0 0 0 0 0 0 -7.6410 7.9750 0.1287 H 0 0 0 0 0 0 -5.4825 6.3891 -0.6788 H 0 0 0 0 0 0 -2.5663 2.7539 -0.3414 H 0 0 0 0 0 0 -1.3284 1.1732 -1.8071 H 0 0 0 0 0 0 0.2439 -0.6937 -1.7287 H 0 0 0 0 0 0 1.5980 0.6034 2.1667 H 0 0 0 0 0 0 0.0013 2.4896 2.0811 H 0 0 0 0 0 0 1.1673 -2.6842 -0.8654 H 0 0 0 0 0 0 2.4056 -1.6502 -1.6191 H 0 0 0 0 0 0 2.8645 -2.8757 -0.4427 H 0 0 0 0 0 0 0.9459 6.9438 2.5082 H 0 0 0 0 0 0 1.7890 5.8985 1.3604 H 0 0 0 0 0 0 1.3329 7.5357 0.8862 H 0 0 0 0 0 0 -1.6184 9.1884 1.5471 H 0 0 0 0 0 0 -3.4270 11.3507 1.6678 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 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 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 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 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 35 55 1 0 0 0 M END > ZINC00596915 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > 0.994032 > 6.82065e-05 > 1 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > ZINC00596915-13 $$$$ ZINC00598345 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 3.4902 6.1006 3.4098 C 0 0 0 0 0 0 4.4382 7.5670 1.6702 C 0 0 0 0 0 0 3.9998 5.1744 1.1652 C 0 0 0 0 0 0 3.2059 5.0708 -0.1551 C 0 0 0 0 0 0 1.8075 4.7413 0.1348 N 0 0 1 0 0 0 0.6041 5.9511 0.2895 S 0 0 0 0 0 0 -0.4673 5.3473 1.0857 O 0 0 0 0 0 0 1.3206 7.1433 0.7687 O 0 0 0 0 0 0 0.0251 6.2108 -1.3904 C 0 0 0 0 0 0 0.6674 7.1478 -2.2230 C 0 0 0 0 0 0 0.1831 7.3674 -3.5295 C 0 0 0 0 0 0 -0.9546 6.6664 -3.9996 C 0 0 0 0 0 0 -1.5737 5.7132 -3.1623 C 0 0 0 0 0 0 -1.0896 5.4877 -1.8576 C 0 0 0 0 0 0 -1.4607 6.8650 -5.2638 O 0 0 0 0 0 0 -1.9186 8.0873 -5.6443 C 0 0 0 0 0 0 -1.8950 9.0868 -4.9250 O 0 0 0 0 0 0 -2.4666 8.1039 -7.0368 C 0 0 0 0 0 0 -2.5368 6.9365 -7.8374 C 0 0 0 0 0 0 -3.0613 6.9936 -9.1454 C 0 0 0 0 0 0 -3.5250 8.2228 -9.6609 C 0 0 0 0 0 0 -3.4466 9.3941 -8.8837 C 0 0 0 0 0 0 -2.9271 9.3285 -7.5761 C 0 0 0 0 0 0 -4.0424 8.3147 -11.0053 N 0 0 0 0 0 0 -5.0077 7.5058 -11.4876 C 0 0 0 0 0 0 -5.6572 6.6265 -10.7190 N 0 0 0 0 0 0 4.4491 5.8119 3.8435 H 0 0 0 0 0 0 3.1283 6.9827 3.9409 H 0 0 0 0 0 0 2.7743 5.2979 3.5958 H 0 0 0 0 0 0 4.4427 7.7909 0.6027 H 0 0 0 0 0 0 4.0387 8.4438 2.1829 H 0 0 0 0 0 0 5.4707 7.4266 1.9950 H 0 0 0 0 0 0 3.8318 4.2623 1.7421 H 0 0 0 0 0 0 5.0722 5.1956 0.9613 H 0 0 0 0 0 0 3.6265 4.2718 -0.7684 H 0 0 0 0 0 0 3.2689 5.9847 -0.7487 H 0 0 0 0 0 0 1.4451 3.8611 -0.2393 H 0 0 0 0 0 0 1.5125 7.7096 -1.8540 H 0 0 0 0 0 0 0.6695 8.0966 -4.1625 H 0 0 0 0 0 0 -2.4369 5.1655 -3.5136 H 0 0 0 0 0 0 -1.5823 4.7776 -1.2079 H 0 0 0 0 0 0 -2.1805 5.9876 -7.4605 H 0 0 0 0 0 0 -3.0779 6.0942 -9.7457 H 0 0 0 0 0 0 -3.7844 10.3472 -9.2669 H 0 0 0 0 0 0 -2.8777 10.2332 -6.9835 H 0 0 0 0 0 0 -3.8724 9.1702 -11.5165 H 0 0 0 0 0 0 -6.0860 7.0318 -13.1803 H 0 0 0 0 0 0 -5.4548 6.5876 -9.7271 H 0 0 0 0 0 0 -6.3820 6.0119 -11.0637 H 0 0 0 0 0 0 3.6115 6.3714 1.9580 N 0 3 0 0 0 0 2.6668 6.6078 1.6436 H 0 0 0 0 0 0 -5.3462 7.5905 -12.7755 N 0 3 0 0 0 0 -4.8442 8.1902 -13.4193 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 50 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 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 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 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 25 52 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 47 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC00598345 > 34.0144 > 8.03734e-05 > 1 > 5_S_6_4_37 > 5_S_6_4_37 > ZINC00598345-14 $$$$ ZINC00599269 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.1723 15.3607 -2.5311 C 0 0 0 0 0 0 -3.7968 14.1182 -2.0674 N 0 0 0 0 0 0 -5.1938 14.2263 -1.6366 C 0 0 0 0 0 0 -3.1035 12.9550 -2.0765 C 0 0 0 0 0 0 -1.9521 12.8913 -2.5110 O 0 0 0 0 0 0 -3.7784 11.6813 -1.5418 C 0 0 0 0 0 0 -2.7943 10.7016 -1.2405 O 0 0 0 0 0 0 -3.1641 9.4411 -0.9639 C 0 0 0 0 0 0 -4.3362 9.0571 -0.9982 O 0 0 0 0 0 0 -1.9954 8.5667 -0.6355 C 0 0 0 0 0 0 -1.8672 7.2300 -1.1122 C 0 0 0 0 0 0 -2.7969 6.6136 -1.9901 C 0 0 0 0 0 0 -2.5970 5.2955 -2.4390 C 0 0 0 0 0 0 -1.4720 4.5697 -2.0142 C 0 0 0 0 0 0 -0.5443 5.1560 -1.1306 C 0 0 0 0 0 0 -0.7319 6.4930 -0.6955 C 0 0 0 0 0 0 0.2204 7.1069 0.1365 C 0 0 0 0 0 0 0.0044 8.4237 0.5465 C 0 0 0 0 0 0 -1.0721 9.1260 0.1805 N 0 0 0 0 0 0 0.5489 4.4221 -0.7353 O 0 0 0 0 0 0 0.5240 3.7941 0.4640 C 0 0 0 0 0 0 -0.4491 3.7792 1.2186 O 0 0 0 0 0 0 1.8149 3.1145 0.7912 C 0 0 0 0 0 0 2.9148 3.1183 -0.1023 C 0 0 0 0 0 0 4.1203 2.4739 0.2405 C 0 0 0 0 0 0 4.2290 1.8103 1.4782 C 0 0 0 0 0 0 3.1503 1.8125 2.3867 C 0 0 0 0 0 0 1.9487 2.4580 2.0371 C 0 0 0 0 0 0 5.4737 1.1652 1.8175 N 0 0 0 0 0 0 5.5491 -0.1030 2.2697 C 0 0 0 0 0 0 4.4855 -0.9105 2.3250 N 0 0 0 0 0 0 -3.1207 15.3716 -3.6205 H 0 0 0 0 0 0 -3.7156 16.2488 -2.2078 H 0 0 0 0 0 0 -2.1542 15.4569 -2.1486 H 0 0 0 0 0 0 -5.8094 13.4357 -2.0680 H 0 0 0 0 0 0 -5.2638 14.1660 -0.5497 H 0 0 0 0 0 0 -5.6455 15.1706 -1.9428 H 0 0 0 0 0 0 -4.4735 11.3191 -2.3015 H 0 0 0 0 0 0 -4.3450 11.8979 -0.6352 H 0 0 0 0 0 0 -3.6748 7.1335 -2.3449 H 0 0 0 0 0 0 -3.3123 4.8400 -3.1110 H 0 0 0 0 0 0 -1.3282 3.5571 -2.3614 H 0 0 0 0 0 0 1.1096 6.5962 0.4613 H 0 0 0 0 0 0 0.7131 8.9275 1.1880 H 0 0 0 0 0 0 2.8474 3.6189 -1.0589 H 0 0 0 0 0 0 4.9436 2.4949 -0.4600 H 0 0 0 0 0 0 3.2315 1.3466 3.3591 H 0 0 0 0 0 0 1.1240 2.4623 2.7387 H 0 0 0 0 0 0 6.3271 1.5767 1.4657 H 0 0 0 0 0 0 6.8448 -1.5375 2.9831 H 0 0 0 0 0 0 3.5887 -0.5714 1.9945 H 0 0 0 0 0 0 4.5172 -1.8606 2.6671 H 0 0 0 0 0 0 6.7293 -0.5853 2.6634 N 0 3 0 0 0 0 7.5521 0.0030 2.7121 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 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 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 8 9 2 0 0 0 8 10 1 0 0 0 10 19 2 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 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 20 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 20 21 1 0 0 0 21 22 2 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 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 53 2 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00599269 > -18.9663 > 9.69433e-05 > 1 > ZINC00599269-15 $$$$ ZINC00599303 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 12.9277 6.4131 2.2549 C 0 0 0 0 0 0 12.2293 6.0207 1.0303 N 0 0 2 0 0 0 11.2002 4.6539 1.0976 S 0 0 0 0 0 0 11.8956 3.6318 1.8921 O 0 0 0 0 0 0 10.7738 4.3826 -0.2814 O 0 0 0 0 0 0 9.7918 5.2522 2.0277 C 0 0 0 0 0 0 9.0915 6.3813 1.5634 C 0 0 0 0 0 0 7.9724 6.8523 2.2788 C 0 0 0 0 0 0 7.5583 6.1945 3.4589 C 0 0 0 0 0 0 8.2780 5.0719 3.9267 C 0 0 0 0 0 0 9.3969 4.5998 3.2115 C 0 0 0 0 0 0 6.3276 6.6762 4.2115 C 0 0 0 0 0 0 5.1068 5.8929 3.8504 C 0 0 0 0 0 0 4.7146 4.7794 4.5302 N 0 0 0 0 0 0 3.6550 4.4004 3.8216 C 0 0 0 0 0 0 3.3803 5.2237 2.7777 O 0 0 0 0 0 0 4.3585 6.2261 2.8048 N 0 0 0 0 0 0 2.8091 3.2218 4.0165 C 0 0 0 0 0 0 2.9533 2.4303 5.1772 C 0 0 0 0 0 0 2.1441 1.2919 5.3656 C 0 0 0 0 0 0 1.2008 0.9482 4.3838 C 0 0 0 0 0 0 1.0316 1.7183 3.1968 C 0 0 0 0 0 0 1.8465 2.8630 3.0446 C 0 0 0 0 0 0 0.0130 1.0943 2.3921 C 0 0 0 0 0 0 -0.4241 0.0014 3.0993 C 0 0 0 0 0 0 0.2920 -0.0828 4.2821 N 0 0 0 0 0 0 0.1460 -0.8022 4.9787 H 0 0 0 0 0 0 -0.4724 1.5477 1.0504 C 0 0 0 0 0 0 0.5739 1.2816 -0.0453 C 0 0 0 0 0 0 12.2139 6.6064 3.0564 H 0 0 0 0 0 0 13.6019 5.6175 2.5766 H 0 0 0 0 0 0 13.5123 7.3171 2.0832 H 0 0 0 0 0 0 12.8715 5.8950 0.2491 H 0 0 0 0 0 0 9.4163 6.8675 0.6545 H 0 0 0 0 0 0 7.4274 7.7097 1.9090 H 0 0 0 0 0 0 7.9649 4.5596 4.8262 H 0 0 0 0 0 0 9.9476 3.7365 3.5569 H 0 0 0 0 0 0 6.1529 7.7328 4.0055 H 0 0 0 0 0 0 6.5016 6.5960 5.2850 H 0 0 0 0 0 0 3.6888 2.7041 5.9229 H 0 0 0 0 0 0 2.2561 0.6926 6.2576 H 0 0 0 0 0 0 1.7353 3.4799 2.1679 H 0 0 0 0 0 0 -1.1878 -0.7306 2.8661 H 0 0 0 0 0 0 -0.7069 2.6127 1.0984 H 0 0 0 0 0 0 -1.4097 1.0434 0.8093 H 0 0 0 0 0 0 0.7934 0.2134 -0.0992 H 0 0 0 0 0 0 1.5129 1.7816 0.2000 H 0 0 0 0 0 0 -0.0521 2.7455 -1.3414 H 0 0 0 0 0 0 0.8335 1.5591 -2.0578 H 0 0 0 0 0 0 0.1190 1.7499 -1.3683 N 0 3 0 0 0 0 -0.7302 1.2706 -1.6322 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 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 17 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 50 1 0 0 0 48 50 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00599303 > 17.8553 > 0.000115579 > 1 > 2_R_3_1_33 > 2_R_3_1_33 > ZINC00599303-16 $$$$ ZINC00601247 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -15.6695 12.7659 -3.1677 C 0 0 0 0 0 0 -14.4716 11.9276 -3.2782 N 0 0 0 0 0 0 -14.1577 11.4187 -4.6170 C 0 0 0 0 0 0 -13.7104 11.6721 -2.1881 C 0 0 0 0 0 0 -13.9829 12.1430 -1.0822 O 0 0 0 0 0 0 -12.4769 10.7664 -2.3425 C 0 0 0 0 0 0 -11.8845 10.5234 -1.0714 O 0 0 0 0 0 0 -10.7891 9.7687 -0.9878 C 0 0 0 0 0 0 -10.2231 9.2345 -1.9431 O 0 0 0 0 0 0 -10.2980 9.6292 0.4565 C 0 0 0 0 0 0 -9.0234 8.8121 0.6048 C 0 0 0 0 0 0 -7.7650 9.4477 0.5613 C 0 0 0 0 0 0 -6.5852 8.6923 0.7029 C 0 0 0 0 0 0 -6.6536 7.2952 0.9047 C 0 0 0 0 0 0 -7.9127 6.6615 0.9374 C 0 0 0 0 0 0 -9.0931 7.4161 0.7952 C 0 0 0 0 0 0 -5.5178 6.5296 1.0111 O 0 0 0 0 0 0 -4.6717 6.6874 2.0567 C 0 0 0 0 0 0 -4.8454 7.4781 2.9852 O 0 0 0 0 0 0 -3.4819 5.7840 1.9790 C 0 0 0 0 0 0 -2.4969 5.8565 2.9919 C 0 0 0 0 0 0 -1.3617 5.0243 2.9547 C 0 0 0 0 0 0 -1.2112 4.0994 1.9008 C 0 0 0 0 0 0 -2.1714 4.0267 0.8729 C 0 0 0 0 0 0 -3.3049 4.8628 0.9168 C 0 0 0 0 0 0 -0.0536 3.2413 1.8368 N 0 0 0 0 0 0 0.3595 2.4818 2.8717 C 0 0 0 0 0 0 1.5016 1.8002 2.7647 N 0 0 0 0 0 0 -16.2675 12.4822 -2.2995 H 0 0 0 0 0 0 -15.3855 13.8121 -3.0473 H 0 0 0 0 0 0 -16.3214 12.6910 -4.0381 H 0 0 0 0 0 0 -14.2854 10.3361 -4.6563 H 0 0 0 0 0 0 -14.7997 11.8495 -5.3859 H 0 0 0 0 0 0 -13.1318 11.6568 -4.9012 H 0 0 0 0 0 0 -11.7559 11.2527 -3.0019 H 0 0 0 0 0 0 -12.7740 9.8202 -2.7981 H 0 0 0 0 0 0 -11.0902 9.1724 1.0494 H 0 0 0 0 0 0 -10.1366 10.6265 0.8659 H 0 0 0 0 0 0 -7.6996 10.5160 0.4118 H 0 0 0 0 0 0 -5.6280 9.1908 0.6598 H 0 0 0 0 0 0 -7.9773 5.5920 1.0719 H 0 0 0 0 0 0 -10.0520 6.9187 0.8237 H 0 0 0 0 0 0 -2.6081 6.5677 3.8006 H 0 0 0 0 0 0 -0.6125 5.1243 3.7280 H 0 0 0 0 0 0 -2.0623 3.3343 0.0497 H 0 0 0 0 0 0 -4.0353 4.7896 0.1223 H 0 0 0 0 0 0 0.3039 3.0023 0.9223 H 0 0 0 0 0 0 -0.0488 1.8106 4.7942 H 0 0 0 0 0 0 2.1077 1.9056 1.9604 H 0 0 0 0 0 0 1.8396 1.1933 3.4993 H 0 0 0 0 0 0 -0.3417 2.3676 4.0038 N 0 3 0 0 0 0 -1.2307 2.8490 4.0860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 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 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 51 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00601247 > 27.222 > 7.56465e-05 > 1 > ZINC00601247-17 $$$$ ZINC00603072 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.3514 -7.1908 -4.3539 C 0 0 0 0 0 0 0.8926 -6.1972 -3.3209 C 0 0 0 0 0 0 2.1098 -5.4525 -3.8338 C 0 0 0 0 0 0 1.9493 -4.2746 -4.5912 C 0 0 0 0 0 0 3.0788 -3.5726 -5.0530 C 0 0 0 0 0 0 4.3760 -4.0483 -4.7687 C 0 0 0 0 0 0 4.5359 -5.2393 -4.0305 C 0 0 0 0 0 0 3.4057 -5.9381 -3.5633 C 0 0 0 0 0 0 5.5865 -3.2574 -5.2262 C 0 0 0 0 0 0 5.5858 -1.9413 -4.6088 N 0 0 0 0 0 0 5.6702 -0.7687 -5.2462 C 0 0 0 0 0 0 5.9142 -0.6825 -6.4514 O 0 0 0 0 0 0 5.5571 0.4673 -4.3815 C 0 0 0 0 0 0 6.3606 1.6081 -4.6698 C 0 0 0 0 0 0 6.2905 2.7541 -3.8592 C 0 0 0 0 0 0 5.4077 2.7966 -2.7705 C 0 0 0 0 0 0 4.5835 1.6943 -2.4917 C 0 0 0 0 0 0 4.6390 0.5201 -3.2874 C 0 0 0 0 0 0 3.8107 -0.5672 -3.0578 O 0 0 0 0 0 0 3.1905 -0.7010 -1.8155 C 0 0 2 0 0 0 3.9136 -0.5317 -1.0129 H 0 0 0 0 0 0 2.6118 -2.1342 -1.7598 C 0 0 2 0 0 0 1.9426 -2.2752 -2.6100 H 0 0 0 0 0 0 1.8518 -2.2823 -0.4376 C 0 0 1 0 0 0 2.5465 -2.1788 0.3996 H 0 0 0 0 0 0 0.7573 -1.2202 -0.3492 C 0 0 2 0 0 0 0.0275 -1.3563 -1.1495 H 0 0 0 0 0 0 1.4263 0.1669 -0.4623 C 0 0 1 0 0 0 2.1269 0.3102 0.3632 H 0 0 0 0 0 0 2.1191 0.1917 -1.7112 O 0 0 0 0 0 0 0.4185 1.3259 -0.4848 C 0 0 0 0 0 0 1.1020 2.5521 -0.2880 O 0 0 0 0 0 0 0.1301 -1.4353 0.8944 O 0 0 0 0 0 0 1.2701 -3.5720 -0.3896 O 0 0 0 0 0 0 3.6175 -3.1324 -1.7448 O 0 0 0 0 0 0 7.2253 1.6461 -5.7295 O 0 0 0 0 0 0 0.0562 -6.6823 -5.2722 H 0 0 0 0 0 0 1.1031 -7.9370 -4.6129 H 0 0 0 0 0 0 -0.5222 -7.7170 -3.9687 H 0 0 0 0 0 0 1.1495 -6.7220 -2.3998 H 0 0 0 0 0 0 0.1175 -5.4775 -3.0533 H 0 0 0 0 0 0 0.9593 -3.9030 -4.8158 H 0 0 0 0 0 0 2.9493 -2.6622 -5.6227 H 0 0 0 0 0 0 5.5238 -5.6175 -3.8079 H 0 0 0 0 0 0 3.5376 -6.8479 -2.9945 H 0 0 0 0 0 0 5.5703 -3.1941 -6.3163 H 0 0 0 0 0 0 6.5087 -3.7735 -4.9571 H 0 0 0 0 0 0 5.3754 -1.8884 -3.6228 H 0 0 0 0 0 0 6.9113 3.6100 -4.0832 H 0 0 0 0 0 0 5.3476 3.6846 -2.1583 H 0 0 0 0 0 0 3.8956 1.7927 -1.6647 H 0 0 0 0 0 0 -0.1387 1.3418 -1.4223 H 0 0 0 0 0 0 -0.3063 1.2066 0.3222 H 0 0 0 0 0 0 0.4777 3.2597 -0.3447 H 0 0 0 0 0 0 0.0595 -2.3826 0.9622 H 0 0 0 0 0 0 1.9722 -4.1583 -0.6499 H 0 0 0 0 0 0 3.6596 -3.5049 -2.6211 H 0 0 0 0 0 0 7.0562 0.9330 -6.3392 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 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 48 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 36 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 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 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 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 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 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC00603072 > 20_R_19_30_22_21 > 22_S_35_20_24_23 > 24_R_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > 41.8857 > 5.3824e-05 > 1 > 20_R_19_30_22_21 > 22_S_35_20_24_23 > 24_R_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > 20_R_19_30_22_21 > 22_S_35_20_24_23 > 24_R_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > ZINC00603072-18 $$$$ ZINC00606340 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.9331 -1.4748 1.2635 C 0 0 0 0 0 0 -6.1288 -2.2864 0.4403 C 0 0 0 0 0 0 -4.7623 -2.4555 0.7362 C 0 0 0 0 0 0 -4.1952 -1.8135 1.8569 C 0 0 0 0 0 0 -5.0029 -0.9992 2.6787 C 0 0 0 0 0 0 -6.3697 -0.8312 2.3824 C 0 0 0 0 0 0 -2.7220 -1.9942 2.1688 C 0 0 0 0 0 0 -1.8319 -1.1198 1.2749 C 0 0 0 0 0 0 -0.3371 -1.2627 1.6218 C 0 0 0 0 0 0 0.5383 -0.4942 0.7199 N 0 0 2 0 0 0 0.2903 0.9470 0.6423 C 0 0 0 0 0 0 1.6119 1.6801 0.3464 C 0 0 0 0 0 0 2.3890 1.1877 -0.8726 C 0 0 0 0 0 0 3.3664 2.0316 -1.4438 C 0 0 0 0 0 0 4.1414 1.6170 -2.5464 C 0 0 0 0 0 0 3.9352 0.3225 -3.0851 C 0 0 0 0 0 0 2.9653 -0.5309 -2.5245 C 0 0 0 0 0 0 2.1956 -0.1006 -1.4288 C 0 0 0 0 0 0 0.9565 -1.2219 -0.7822 S 0 0 0 0 0 0 1.5793 -2.5198 -0.4862 O 0 0 0 0 0 0 -0.2295 -1.1422 -1.6464 O 0 0 0 0 0 0 5.0639 2.5196 -3.0258 O 0 0 0 0 0 0 5.8584 2.1466 -4.1446 C 0 0 0 0 0 0 6.8097 3.3073 -4.4842 C 0 0 0 0 0 0 7.7543 3.5967 -3.4058 N 0 0 0 0 0 0 8.6930 2.7692 -2.9036 C 0 0 0 0 0 0 8.8185 1.5910 -3.1949 O 0 0 0 0 0 0 9.5044 3.3457 -2.0284 N 0 0 0 0 0 0 8.1316 4.9680 -3.4029 O 0 0 0 0 0 0 -7.9812 -1.3454 1.0358 H 0 0 0 0 0 0 -6.5589 -2.7788 -0.4199 H 0 0 0 0 0 0 -4.1497 -3.0764 0.0977 H 0 0 0 0 0 0 -4.5793 -0.5000 3.5380 H 0 0 0 0 0 0 -6.9864 -0.2078 3.0133 H 0 0 0 0 0 0 -2.4620 -3.0459 2.0403 H 0 0 0 0 0 0 -2.5438 -1.7610 3.2192 H 0 0 0 0 0 0 -2.1463 -0.0810 1.3743 H 0 0 0 0 0 0 -1.9999 -1.3939 0.2330 H 0 0 0 0 0 0 -0.0443 -2.3134 1.5799 H 0 0 0 0 0 0 -0.1587 -0.9386 2.6474 H 0 0 0 0 0 0 -0.4455 1.1451 -0.1397 H 0 0 0 0 0 0 -0.1269 1.3134 1.5810 H 0 0 0 0 0 0 1.4068 2.7447 0.2267 H 0 0 0 0 0 0 2.2705 1.5926 1.2116 H 0 0 0 0 0 0 3.5369 3.0156 -1.0314 H 0 0 0 0 0 0 4.5063 -0.0416 -3.9254 H 0 0 0 0 0 0 2.7994 -1.5189 -2.9291 H 0 0 0 0 0 0 6.4127 1.2298 -3.9422 H 0 0 0 0 0 0 5.2128 1.9541 -5.0027 H 0 0 0 0 0 0 7.3754 3.0614 -5.3836 H 0 0 0 0 0 0 6.2227 4.1974 -4.7139 H 0 0 0 0 0 0 9.2305 4.2383 -1.6508 H 0 0 0 0 0 0 10.1902 2.7536 -1.5903 H 0 0 0 0 0 0 9.0782 4.9020 -3.3775 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 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 19 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 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 22 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 1 0 0 0 19 20 2 0 0 0 19 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 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 29 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 M END > ZINC00606340 > -27.1398 > 6.43065e-05 > 1 > 10_R_19_11_9 > 10_R_19_11_9 > ZINC00606340-19 $$$$ ZINC00624132 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -0.0956 4.4993 1.0654 C 0 0 0 0 0 0 0.4754 3.2108 1.6602 C 0 0 0 0 0 0 -0.4572 2.7098 2.6052 O 0 0 0 0 0 0 -0.1603 1.5366 3.2688 C 0 0 0 0 0 0 1.0374 0.8035 3.0793 C 0 0 0 0 0 0 1.2703 -0.3877 3.7940 C 0 0 0 0 0 0 0.3076 -0.8535 4.7083 C 0 0 0 0 0 0 -0.8851 -0.1332 4.9039 C 0 0 0 0 0 0 -1.1257 1.0642 4.1860 C 0 0 0 0 0 0 -2.2660 1.8241 4.3230 O 0 0 0 0 0 0 -3.2797 1.3914 5.2270 C 0 0 0 0 0 0 -4.4384 2.3902 5.1919 C 0 0 0 0 0 0 -5.4232 2.2149 5.9065 O 0 0 0 0 0 0 -4.2958 3.4285 4.3516 N 0 0 0 0 0 0 -5.2030 4.5447 4.0803 C 0 0 0 0 0 0 -5.4404 5.3727 5.3587 C 0 0 0 0 0 0 -4.5205 5.4338 3.0266 C 0 0 0 0 0 0 -6.5406 4.0297 3.5128 C 0 0 0 0 0 0 2.5604 -1.1500 3.5851 C 0 0 0 0 0 0 3.7135 -0.3866 4.0272 N 0 0 0 0 0 0 5.0096 -0.7309 3.9377 C 0 0 0 0 0 0 5.4156 -1.9442 3.3352 C 0 0 0 0 0 0 6.7837 -2.2732 3.2579 C 0 0 0 0 0 0 7.7448 -1.3878 3.7793 C 0 0 0 0 0 0 7.3511 -0.1799 4.3851 C 0 0 0 0 0 0 5.9824 0.1472 4.4615 C 0 0 0 0 0 0 9.4786 -1.8276 3.6919 S 0 0 0 0 0 0 9.8628 -2.0270 2.2893 O 0 0 0 0 0 0 10.2364 -0.9314 4.5745 O 0 0 0 0 0 0 9.5172 -3.3572 4.4307 N 0 0 0 0 0 0 0.5863 4.9261 0.3300 H 0 0 0 0 0 0 -1.0486 4.3107 0.5708 H 0 0 0 0 0 0 -0.2632 5.2458 1.8420 H 0 0 0 0 0 0 0.6429 2.4820 0.8657 H 0 0 0 0 0 0 1.4316 3.4208 2.1421 H 0 0 0 0 0 0 1.7981 1.1343 2.3891 H 0 0 0 0 0 0 0.4809 -1.7626 5.2660 H 0 0 0 0 0 0 -1.6001 -0.5203 5.6132 H 0 0 0 0 0 0 -3.6575 0.4079 4.9442 H 0 0 0 0 0 0 -2.8936 1.3391 6.2459 H 0 0 0 0 0 0 -3.4192 3.4075 3.8451 H 0 0 0 0 0 0 -4.5014 5.7207 5.7903 H 0 0 0 0 0 0 -6.0531 6.2509 5.1532 H 0 0 0 0 0 0 -5.9587 4.7950 6.1250 H 0 0 0 0 0 0 -4.3290 4.8860 2.1028 H 0 0 0 0 0 0 -5.1414 6.2935 2.7713 H 0 0 0 0 0 0 -3.5647 5.8189 3.3851 H 0 0 0 0 0 0 -7.0823 3.4233 4.2397 H 0 0 0 0 0 0 -7.1964 4.8553 3.2348 H 0 0 0 0 0 0 -6.3887 3.4169 2.6237 H 0 0 0 0 0 0 2.5237 -2.0992 4.1222 H 0 0 0 0 0 0 2.6593 -1.3851 2.5240 H 0 0 0 0 0 0 3.4856 0.4768 4.5008 H 0 0 0 0 0 0 4.6923 -2.6338 2.9267 H 0 0 0 0 0 0 7.1067 -3.1966 2.7995 H 0 0 0 0 0 0 8.0990 0.4894 4.7848 H 0 0 0 0 0 0 5.6906 1.0783 4.9254 H 0 0 0 0 0 0 10.4062 -3.7950 4.1990 H 0 0 0 0 0 0 9.4324 -3.2327 5.4369 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 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 19 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 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 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 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 M END > ZINC00624132 > -32.4096 > 0.000138674 > 1 > ZINC00624132-20 $$$$ ZINC00624134 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.4924 2.5520 -0.8505 C 0 0 0 0 0 0 -4.5350 1.6320 -0.3482 O 0 0 0 0 0 0 -4.9760 0.3973 0.0828 C 0 0 0 0 0 0 -6.3360 -0.0009 0.0702 C 0 0 0 0 0 0 -6.7147 -1.2788 0.5258 C 0 0 0 0 0 0 -5.7351 -2.1687 1.0024 C 0 0 0 0 0 0 -4.3820 -1.7837 1.0195 C 0 0 0 0 0 0 -3.9940 -0.5005 0.5602 C 0 0 0 0 0 0 -2.6907 -0.0541 0.5474 O 0 0 0 0 0 0 -1.6617 -0.9249 1.0119 C 0 0 0 0 0 0 -0.3108 -0.2160 0.8939 C 0 0 0 0 0 0 0.7200 -0.7827 1.2505 O 0 0 0 0 0 0 -0.3275 1.0244 0.3892 N 0 0 0 0 0 0 0.8304 1.8852 0.1917 C 0 0 0 0 0 0 0.4005 3.3613 0.2902 C 0 0 0 0 0 0 1.5802 4.3101 0.0223 C 0 0 0 0 0 0 2.2315 4.0196 -1.3391 C 0 0 0 0 0 0 2.6670 2.5492 -1.4404 C 0 0 0 0 0 0 1.4903 1.5970 -1.1718 C 0 0 0 0 0 0 -8.1735 -1.6809 0.5128 C 0 0 0 0 0 0 -8.9672 -0.8577 1.4074 N 0 0 0 0 0 0 -10.2949 -0.9117 1.6097 C 0 0 0 0 0 0 -11.1224 -1.7943 0.8773 C 0 0 0 0 0 0 -12.5110 -1.8244 1.1151 C 0 0 0 0 0 0 -13.0710 -0.9753 2.0872 C 0 0 0 0 0 0 -12.2571 -0.0899 2.8184 C 0 0 0 0 0 0 -10.8686 -0.0612 2.5790 C 0 0 0 0 0 0 -14.8399 -1.0087 2.3648 S 0 0 0 0 0 0 -15.2459 -2.3587 2.7740 O 0 0 0 0 0 0 -15.2153 0.1754 3.1480 O 0 0 0 0 0 0 -15.4713 -0.7604 0.8071 N 0 0 0 0 0 0 -4.9853 3.4676 -1.1545 H 0 0 0 0 0 0 -6.0067 2.1541 -1.7263 H 0 0 0 0 0 0 -6.2262 2.8194 -0.0890 H 0 0 0 0 0 0 -7.1136 0.6576 -0.2850 H 0 0 0 0 0 0 -6.0168 -3.1485 1.3604 H 0 0 0 0 0 0 -3.6599 -2.4933 1.3926 H 0 0 0 0 0 0 -1.6287 -1.8382 0.4162 H 0 0 0 0 0 0 -1.8242 -1.1937 2.0566 H 0 0 0 0 0 0 -1.2435 1.3710 0.1355 H 0 0 0 0 0 0 1.5578 1.6870 0.9826 H 0 0 0 0 0 0 -0.3950 3.5668 -0.4277 H 0 0 0 0 0 0 -0.0143 3.5644 1.2785 H 0 0 0 0 0 0 2.3229 4.2009 0.8140 H 0 0 0 0 0 0 1.2406 5.3457 0.0595 H 0 0 0 0 0 0 3.0918 4.6736 -1.4878 H 0 0 0 0 0 0 1.5277 4.2501 -2.1403 H 0 0 0 0 0 0 3.4641 2.3526 -0.7219 H 0 0 0 0 0 0 3.0870 2.3512 -2.4271 H 0 0 0 0 0 0 1.8424 0.5647 -1.2043 H 0 0 0 0 0 0 0.7539 1.6970 -1.9704 H 0 0 0 0 0 0 -8.5519 -1.5879 -0.5064 H 0 0 0 0 0 0 -8.2735 -2.7295 0.7980 H 0 0 0 0 0 0 -8.4246 -0.2474 2.0031 H 0 0 0 0 0 0 -10.7096 -2.4555 0.1302 H 0 0 0 0 0 0 -13.1535 -2.4947 0.5628 H 0 0 0 0 0 0 -12.7003 0.5594 3.5594 H 0 0 0 0 0 0 -10.2521 0.6198 3.1477 H 0 0 0 0 0 0 -16.4549 -1.0211 0.8224 H 0 0 0 0 0 0 -15.3666 0.2231 0.5687 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 20 1 0 0 0 6 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 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 19 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 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 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 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 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 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC00624134 > -24.0074 > 8.82944e-05 > 1 > ZINC00624134-21 $$$$ ZINC00647538 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.3881 5.2684 6.8866 C 0 0 0 0 0 0 3.7276 5.7085 6.7182 O 0 0 0 0 0 0 4.0340 6.4766 5.6129 C 0 0 0 0 0 0 3.0731 6.9100 4.6655 C 0 0 0 0 0 0 3.4527 7.6875 3.5518 C 0 0 0 0 0 0 4.8101 8.0359 3.3866 C 0 0 0 0 0 0 5.7711 7.6163 4.3242 C 0 0 0 0 0 0 5.3901 6.8351 5.4422 C 0 0 0 0 0 0 6.2740 6.3857 6.3987 O 0 0 0 0 0 0 7.6545 6.7191 6.2675 C 0 0 0 0 0 0 8.4238 6.1112 7.4420 C 0 0 0 0 0 0 9.6358 6.2523 7.5500 O 0 0 0 0 0 0 7.7237 5.4254 8.3381 N 0 0 0 0 0 0 2.4245 8.1004 2.5852 C 0 0 0 0 0 0 2.7160 8.6981 1.4834 N 0 0 0 0 0 0 1.5744 8.9218 0.7109 N 0 0 2 0 0 0 1.3062 7.9479 -0.6858 S 0 0 0 0 0 0 2.4789 8.1069 -1.5579 O 0 0 0 0 0 0 -0.0426 8.2730 -1.1700 O 0 0 0 0 0 0 1.2965 6.2882 -0.0137 C 0 0 0 0 0 0 2.4595 5.4962 -0.0792 C 0 0 0 0 0 0 2.4635 4.2139 0.5049 C 0 0 0 0 0 0 1.3064 3.7296 1.1517 C 0 0 0 0 0 0 1.3088 2.4511 1.7463 C 0 0 0 0 0 0 0.1534 1.9700 2.3925 C 0 0 0 0 0 0 -1.0086 2.7641 2.4462 C 0 0 0 0 0 0 -1.0183 4.0423 1.8545 C 0 0 0 0 0 0 0.1358 4.5297 1.2072 C 0 0 0 0 0 0 0.1333 5.8108 0.6191 C 0 0 0 0 0 0 1.7058 6.1093 7.0179 H 0 0 0 0 0 0 2.0578 4.6608 6.0428 H 0 0 0 0 0 0 2.3232 4.6502 7.7818 H 0 0 0 0 0 0 2.0324 6.6473 4.7748 H 0 0 0 0 0 0 5.1247 8.6282 2.5386 H 0 0 0 0 0 0 6.7970 7.9073 4.1590 H 0 0 0 0 0 0 8.0640 6.3217 5.3376 H 0 0 0 0 0 0 7.7964 7.8008 6.2789 H 0 0 0 0 0 0 6.7270 5.3491 8.1856 H 0 0 0 0 0 0 8.1919 5.0104 9.1254 H 0 0 0 0 0 0 1.3859 7.8629 2.8277 H 0 0 0 0 0 0 1.5244 9.8998 0.4282 H 0 0 0 0 0 0 3.3443 5.8850 -0.5627 H 0 0 0 0 0 0 3.3584 3.6102 0.4590 H 0 0 0 0 0 0 2.1944 1.8331 1.7089 H 0 0 0 0 0 0 0.1580 0.9887 2.8450 H 0 0 0 0 0 0 -1.8948 2.3911 2.9393 H 0 0 0 0 0 0 -1.9156 4.6428 1.8987 H 0 0 0 0 0 0 -0.7435 6.4408 0.6550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 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 29 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 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 48 1 0 0 0 M END > ZINC00647538 > -1.66003 > 5.77873e-05 > 1 > 16_R_17_15_41 > 16_R_17_15_41 > ZINC00647538-22 $$$$ ZINC00662544 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.3357 1.8602 -9.3736 C 0 0 0 0 0 0 -0.9823 2.3857 -9.3260 O 0 0 0 0 0 0 -1.6079 2.4885 -8.0997 C 0 0 0 0 0 0 -1.0103 2.0970 -6.8751 C 0 0 0 0 0 0 -1.7053 2.2285 -5.6545 C 0 0 0 0 0 0 -3.0135 2.7584 -5.6630 C 0 0 0 0 0 0 -3.6158 3.1498 -6.8723 C 0 0 0 0 0 0 -2.9181 3.0177 -8.0972 C 0 0 0 0 0 0 -3.4421 3.3790 -9.3191 O 0 0 0 0 0 0 -4.7619 3.9180 -9.3669 C 0 0 0 0 0 0 -5.1129 4.2378 -10.8214 C 0 0 0 0 0 0 -6.2003 4.7135 -11.1242 O 0 0 0 0 0 0 -4.1905 3.9783 -11.7408 N 0 0 0 0 0 0 -1.0511 1.8110 -4.4038 C 0 0 0 0 0 0 -1.6349 1.9080 -3.2632 N 0 0 0 0 0 0 -0.9487 1.4967 -2.1703 N 0 0 0 0 0 0 -1.4364 1.5445 -0.9213 C 0 0 0 0 0 0 -2.5599 1.9657 -0.6495 O 0 0 0 0 0 0 -0.5089 1.0349 0.1833 C 0 0 0 0 0 0 -0.9563 1.4566 1.5939 C 0 0 0 0 0 0 0.0014 0.9586 2.6599 C 0 0 0 0 0 0 -0.2303 -0.2785 3.2997 C 0 0 0 0 0 0 0.6669 -0.7484 4.2795 C 0 0 0 0 0 0 1.7958 0.0195 4.6181 C 0 0 0 0 0 0 2.0175 1.2622 3.9989 C 0 0 0 0 0 0 1.1301 1.7293 3.0120 C 0 0 0 0 0 0 3.0847 2.0139 4.3907 O 0 0 0 0 0 0 2.7072 -0.4373 5.5220 O 0 0 0 0 0 0 0.6799 1.8481 -10.4077 H 0 0 0 0 0 0 1.0317 2.4761 -8.8027 H 0 0 0 0 0 0 0.3699 0.8345 -9.0039 H 0 0 0 0 0 0 -0.0114 1.6907 -6.8546 H 0 0 0 0 0 0 -3.5662 2.8689 -4.7398 H 0 0 0 0 0 0 -4.6173 3.5494 -6.8294 H 0 0 0 0 0 0 -5.4888 3.2020 -8.9807 H 0 0 0 0 0 0 -4.8287 4.8359 -8.7809 H 0 0 0 0 0 0 -3.3158 3.5860 -11.4192 H 0 0 0 0 0 0 -4.3820 4.1740 -12.7084 H 0 0 0 0 0 0 -0.0386 1.4092 -4.4691 H 0 0 0 0 0 0 -0.0206 1.1395 -2.3343 H 0 0 0 0 0 0 -0.4654 -0.0526 0.1202 H 0 0 0 0 0 0 0.4986 1.4076 -0.0034 H 0 0 0 0 0 0 -1.0309 2.5436 1.6566 H 0 0 0 0 0 0 -1.9570 1.0741 1.8029 H 0 0 0 0 0 0 -1.0930 -0.8745 3.0379 H 0 0 0 0 0 0 0.4966 -1.7008 4.7598 H 0 0 0 0 0 0 1.3103 2.6833 2.5383 H 0 0 0 0 0 0 3.1932 1.9607 5.3292 H 0 0 0 0 0 0 3.5713 -0.1287 5.2920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 14 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 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 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 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 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00662544 > -26.8455 > 0.000134534 > 1 > ZINC00662544-23 $$$$ ZINC00718797 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.1358 4.9120 2.9925 C 0 0 0 0 0 0 -5.2604 4.1853 3.8218 C 0 0 0 0 0 0 -4.0674 3.6562 3.2943 C 0 0 0 0 0 0 -3.7482 3.8416 1.9307 C 0 0 0 0 0 0 -4.6195 4.5887 1.1086 C 0 0 0 0 0 0 -5.8131 5.1167 1.6374 C 0 0 0 0 0 0 -2.4539 3.2643 1.3597 C 0 0 0 0 0 0 -2.2417 1.7963 1.4891 N 0 0 0 0 0 0 -3.3121 0.9631 1.5852 C 0 0 0 0 0 0 -3.3691 0.0371 2.3995 O 0 0 0 0 0 0 -4.4544 1.0969 0.5726 C 0 0 0 0 0 0 -4.3045 0.1115 -0.4773 N 0 0 0 0 0 0 -4.4237 -1.2218 -0.4779 C 0 0 0 0 0 0 -4.1990 -1.7285 -1.6752 N 0 0 0 0 0 0 -3.9185 -0.6135 -2.4465 N 0 0 0 0 0 0 -3.9808 0.4813 -1.7415 N 0 0 0 0 0 0 -4.7272 -1.9459 0.6576 N 0 0 0 0 0 0 -0.8409 1.3810 1.8504 C 0 0 0 0 0 0 -0.5139 -0.1335 1.5911 C 0 0 0 0 0 0 -0.5912 -0.5504 0.1080 C 0 0 0 0 0 0 0.3466 0.2946 -0.7614 C 0 0 0 0 0 0 0.1090 1.7918 -0.5322 C 0 0 0 0 0 0 0.2117 2.1386 0.9661 C 0 0 0 0 0 0 -0.6075 1.6796 3.3563 C 0 0 0 0 0 0 0.2516 2.4909 3.6953 O 0 0 0 0 0 0 -1.4191 1.0404 4.2172 N 0 0 0 0 0 0 -1.5169 1.1408 5.6295 C 0 0 0 0 0 0 -0.4992 1.6745 6.4565 C 0 0 0 0 0 0 -0.6753 1.7277 7.8529 C 0 0 0 0 0 0 -1.8619 1.2445 8.4360 C 0 0 0 0 0 0 -2.8729 0.7029 7.6203 C 0 0 0 0 0 0 -2.6985 0.6487 6.2240 C 0 0 0 0 0 0 -7.0496 5.3217 3.3988 H 0 0 0 0 0 0 -5.4999 4.0399 4.8656 H 0 0 0 0 0 0 -3.3974 3.1118 3.9453 H 0 0 0 0 0 0 -4.3818 4.7592 0.0680 H 0 0 0 0 0 0 -6.4800 5.6847 1.0045 H 0 0 0 0 0 0 -1.6777 3.8218 1.8823 H 0 0 0 0 0 0 -2.3646 3.5342 0.3068 H 0 0 0 0 0 0 -5.4083 0.9315 1.0730 H 0 0 0 0 0 0 -4.4999 2.0795 0.1106 H 0 0 0 0 0 0 -4.5299 -1.5236 1.5573 H 0 0 0 0 0 0 -4.6199 -2.9468 0.6024 H 0 0 0 0 0 0 -1.1224 -0.8101 2.1888 H 0 0 0 0 0 0 0.5020 -0.3331 1.9384 H 0 0 0 0 0 0 -0.3305 -1.6047 0.0065 H 0 0 0 0 0 0 -1.6085 -0.4598 -0.2648 H 0 0 0 0 0 0 1.3832 0.0494 -0.5248 H 0 0 0 0 0 0 0.2052 0.0475 -1.8147 H 0 0 0 0 0 0 0.8451 2.3670 -1.0952 H 0 0 0 0 0 0 -0.8664 2.0757 -0.9280 H 0 0 0 0 0 0 1.2161 1.8741 1.3033 H 0 0 0 0 0 0 0.1801 3.2194 1.0922 H 0 0 0 0 0 0 -2.1175 0.4566 3.7679 H 0 0 0 0 0 0 0.4282 2.0433 6.0447 H 0 0 0 0 0 0 0.1053 2.1389 8.4764 H 0 0 0 0 0 0 -1.9938 1.2863 9.5077 H 0 0 0 0 0 0 -3.7825 0.3276 8.0661 H 0 0 0 0 0 0 -3.4844 0.2291 5.6122 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 9 1 0 0 0 8 18 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 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 42 1 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 24 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 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 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00718797 > -14.7071 > 9.5331e-05 > 1 > ZINC00718797-24 $$$$ ZINC00719055 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.1843 1.2060 9.9130 C 0 0 0 0 0 0 -1.9768 1.1647 8.4132 C 0 0 0 0 0 0 -2.9747 0.6323 7.5732 C 0 0 0 0 0 0 -2.7781 0.5926 6.1796 C 0 0 0 0 0 0 -1.5871 1.0885 5.6088 C 0 0 0 0 0 0 -0.5818 1.6107 6.4571 C 0 0 0 0 0 0 -0.7794 1.6497 7.8509 C 0 0 0 0 0 0 -1.4679 1.0033 4.1972 N 0 0 0 0 0 0 -0.6404 1.6478 3.3557 C 0 0 0 0 0 0 0.2183 2.4504 3.7159 O 0 0 0 0 0 0 -0.8563 1.3708 1.8432 C 0 0 0 0 0 0 -0.5328 -0.1416 1.5676 C 0 0 0 0 0 0 -0.5939 -0.5383 0.0781 C 0 0 0 0 0 0 0.3581 0.3140 -0.7684 C 0 0 0 0 0 0 0.1244 1.8090 -0.5219 C 0 0 0 0 0 0 0.2104 2.1353 0.9821 C 0 0 0 0 0 0 -2.2506 1.7977 1.4702 N 0 0 0 0 0 0 -2.4546 3.2684 1.3598 C 0 0 0 0 0 0 -3.7532 3.8431 1.9237 C 0 0 0 0 0 0 -4.6116 4.6056 1.1021 C 0 0 0 0 0 0 -5.8092 5.1312 1.6244 C 0 0 0 0 0 0 -6.1487 4.9086 2.9726 C 0 0 0 0 0 0 -5.2862 4.1665 3.8015 C 0 0 0 0 0 0 -4.0893 3.6398 3.2806 C 0 0 0 0 0 0 -3.3258 0.9682 1.5403 C 0 0 0 0 0 0 -3.3973 0.0301 2.3395 O 0 0 0 0 0 0 -4.4546 1.1226 0.5156 C 0 0 0 0 0 0 -4.2970 0.1510 -0.5461 N 0 0 0 0 0 0 -4.4234 -1.1815 -0.5668 C 0 0 0 0 0 0 -4.1867 -1.6727 -1.7683 N 0 0 0 0 0 0 -3.8908 -0.5487 -2.5204 N 0 0 0 0 0 0 -3.9558 0.5366 -1.8010 N 0 0 0 0 0 0 -4.7448 -1.9197 0.5546 N 0 0 0 0 0 0 -1.7966 0.2960 10.3714 H 0 0 0 0 0 0 -1.6679 2.0596 10.3533 H 0 0 0 0 0 0 -3.2431 1.2912 10.1588 H 0 0 0 0 0 0 -3.8941 0.2507 7.9932 H 0 0 0 0 0 0 -3.5549 0.1806 5.5515 H 0 0 0 0 0 0 0.3528 1.9813 6.0641 H 0 0 0 0 0 0 -0.0025 2.0527 8.4844 H 0 0 0 0 0 0 -2.1626 0.4282 3.7313 H 0 0 0 0 0 0 -1.1515 -0.8232 2.1489 H 0 0 0 0 0 0 0.4779 -0.3504 1.9244 H 0 0 0 0 0 0 -0.3366 -1.5923 -0.0343 H 0 0 0 0 0 0 -1.6063 -0.4383 -0.3057 H 0 0 0 0 0 0 1.3906 0.0609 -0.5226 H 0 0 0 0 0 0 0.2283 0.0817 -1.8265 H 0 0 0 0 0 0 0.8699 2.3884 -1.0681 H 0 0 0 0 0 0 -0.8448 2.1029 -0.9255 H 0 0 0 0 0 0 1.2094 1.8616 1.3279 H 0 0 0 0 0 0 0.1819 3.2144 1.1224 H 0 0 0 0 0 0 -1.6822 3.8145 1.8998 H 0 0 0 0 0 0 -2.3514 3.5532 0.3121 H 0 0 0 0 0 0 -4.3608 4.7898 0.0669 H 0 0 0 0 0 0 -6.4662 5.7110 0.9918 H 0 0 0 0 0 0 -7.0655 5.3164 3.3739 H 0 0 0 0 0 0 -5.5384 4.0072 4.8403 H 0 0 0 0 0 0 -3.4293 3.0834 3.9318 H 0 0 0 0 0 0 -5.4156 0.9556 1.0018 H 0 0 0 0 0 0 -4.4888 2.1118 0.0669 H 0 0 0 0 0 0 -4.5548 -1.5109 1.4623 H 0 0 0 0 0 0 -4.6410 -2.9201 0.4868 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 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 25 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 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 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC00719055 > -16.789 > 5.87838e-05 > 1 > ZINC00719055-25 $$$$ ZINC00761797 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.4457 4.2909 -0.1307 C 0 0 0 0 0 0 2.6837 3.0077 0.0210 C 0 0 0 0 0 0 3.1535 1.7177 0.1027 C 0 0 0 0 0 0 2.0222 0.8402 0.1683 C 0 0 0 0 0 0 1.8332 -0.5619 0.2302 C 0 0 0 0 0 0 0.5522 -1.1431 0.3060 C 0 0 0 0 0 0 -0.5857 -0.3010 0.3221 C 0 0 0 0 0 0 -0.4313 1.0956 0.2578 C 0 0 0 0 0 0 0.8573 1.6584 0.1800 C 0 0 0 0 0 0 1.2891 2.9797 0.0984 N 0 0 0 0 0 0 0.4168 4.1476 0.0802 C 0 0 0 0 0 0 0.2379 4.7138 -1.3204 C 0 0 0 0 0 0 0.4415 6.0905 -1.5557 C 0 0 0 0 0 0 0.2757 6.6217 -2.8497 C 0 0 0 0 0 0 -0.0970 5.7797 -3.9149 C 0 0 0 0 0 0 -0.3055 4.4064 -3.6851 C 0 0 0 0 0 0 -0.1409 3.8751 -2.3914 C 0 0 0 0 0 0 0.4997 -2.5174 0.3578 O 0 0 0 0 0 0 -0.7818 -3.1432 0.4378 C 0 0 0 0 0 0 -0.5979 -4.6622 0.4614 C 0 0 0 0 0 0 -1.5511 -5.4176 0.6091 O 0 0 0 0 0 0 0.6370 -5.1262 0.3125 N 0 0 0 0 0 0 4.5569 1.2073 0.0675 C 0 0 0 0 0 0 4.8532 0.2949 -0.7016 O 0 0 0 0 0 0 5.4545 1.8011 0.9018 N 0 0 0 0 0 0 5.0601 2.3091 2.2312 C 0 0 0 0 0 0 5.4516 1.2815 3.3123 C 0 0 0 0 0 0 6.9437 0.9158 3.2402 C 0 0 0 0 0 0 7.3725 0.5544 1.8072 C 0 0 0 0 0 0 6.9284 1.6513 0.8154 C 0 0 1 0 0 0 7.3401 2.5960 1.1740 H 0 0 0 0 0 0 7.5108 1.4919 -0.6139 C 0 0 0 0 0 0 9.0231 1.7541 -0.6972 C 0 0 0 0 0 0 9.4323 1.7058 -2.0474 O 0 0 0 0 0 0 3.0670 4.8723 -0.9714 H 0 0 0 0 0 0 3.3667 4.9011 0.7688 H 0 0 0 0 0 0 4.5035 4.1127 -0.3217 H 0 0 0 0 0 0 2.7016 -1.2032 0.2086 H 0 0 0 0 0 0 -1.5872 -0.7010 0.3776 H 0 0 0 0 0 0 -1.3045 1.7287 0.2589 H 0 0 0 0 0 0 -0.5596 3.8841 0.4858 H 0 0 0 0 0 0 0.8304 4.9021 0.7498 H 0 0 0 0 0 0 0.7275 6.7463 -0.7463 H 0 0 0 0 0 0 0.4346 7.6757 -3.0260 H 0 0 0 0 0 0 -0.2228 6.1863 -4.9080 H 0 0 0 0 0 0 -0.5900 3.7584 -4.5016 H 0 0 0 0 0 0 -0.2998 2.8189 -2.2275 H 0 0 0 0 0 0 -1.3057 -2.8385 1.3450 H 0 0 0 0 0 0 -1.3963 -2.8825 -0.4251 H 0 0 0 0 0 0 1.3722 -4.4427 0.1979 H 0 0 0 0 0 0 0.8029 -6.1178 0.3181 H 0 0 0 0 0 0 5.5601 3.2603 2.4170 H 0 0 0 0 0 0 3.9967 2.5232 2.3278 H 0 0 0 0 0 0 5.2096 1.6677 4.3033 H 0 0 0 0 0 0 4.8525 0.3785 3.1830 H 0 0 0 0 0 0 7.5363 1.7631 3.5878 H 0 0 0 0 0 0 7.1627 0.0905 3.9188 H 0 0 0 0 0 0 8.4530 0.4169 1.7837 H 0 0 0 0 0 0 6.9353 -0.4024 1.5158 H 0 0 0 0 0 0 7.3123 0.4916 -1.0006 H 0 0 0 0 0 0 7.0049 2.1869 -1.2860 H 0 0 0 0 0 0 9.2696 2.7338 -0.2858 H 0 0 0 0 0 0 9.5813 1.0086 -0.1304 H 0 0 0 0 0 0 10.3699 1.8218 -2.0946 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 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 38 1 0 0 0 6 7 1 0 0 0 6 18 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 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 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 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 21 2 0 0 0 20 22 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 30 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 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 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 M END > ZINC00761797 > 30_S_25_32_29_31 > 24.9547 > 4.89073e-05 > 1 > 30_S_25_32_29_31 > 30_S_25_32_29_31 > ZINC00761797-26 $$$$ ZINC00761819 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.6930 -1.1238 1.9014 C 0 0 0 0 0 0 -2.5985 -0.0047 2.3210 C 0 0 0 0 0 0 -3.2398 0.1900 3.5204 C 0 0 0 0 0 0 -4.0421 1.3709 3.4064 C 0 0 0 0 0 0 -4.9402 2.0670 4.2515 C 0 0 0 0 0 0 -5.5728 3.2602 3.8509 C 0 0 0 0 0 0 -5.3018 3.7844 2.5640 C 0 0 0 0 0 0 -4.4192 3.1126 1.6990 C 0 0 0 0 0 0 -3.8022 1.9162 2.1130 C 0 0 0 0 0 0 -2.9110 1.0592 1.4716 N 0 0 0 0 0 0 -2.3878 1.2441 0.1243 C 0 0 0 0 0 0 -0.9319 1.6813 0.1480 C 0 0 0 0 0 0 0.0494 0.9199 -0.5220 C 0 0 0 0 0 0 1.3990 1.3219 -0.4945 C 0 0 0 0 0 0 1.7735 2.4880 0.2005 C 0 0 0 0 0 0 0.7974 3.2530 0.8675 C 0 0 0 0 0 0 -0.5521 2.8515 0.8402 C 0 0 0 0 0 0 -6.4256 3.8426 4.7607 O 0 0 0 0 0 0 -7.0819 5.0567 4.3914 C 0 0 0 0 0 0 -7.9886 5.5074 5.5387 C 0 0 0 0 0 0 -8.6028 6.5662 5.4873 O 0 0 0 0 0 0 -8.0834 4.7024 6.5900 N 0 0 0 0 0 0 -3.2157 -0.6410 4.7577 C 0 0 0 0 0 0 -4.2643 -1.1074 5.2013 O 0 0 0 0 0 0 -2.0109 -0.8554 5.3500 N 0 0 0 0 0 0 -0.7930 -0.0540 5.1080 C 0 0 0 0 0 0 0.4449 -0.9443 4.8939 C 0 0 0 0 0 0 0.6262 -1.9290 6.0544 C 0 0 0 0 0 0 -0.6593 -2.7349 6.2676 C 0 0 0 0 0 0 -1.8744 -1.8104 6.4649 C 0 0 0 0 0 0 1.6831 -2.8154 5.7626 O 0 0 0 0 0 0 -0.6646 -0.7754 1.8053 H 0 0 0 0 0 0 -1.7028 -1.9398 2.6239 H 0 0 0 0 0 0 -2.0003 -1.5420 0.9432 H 0 0 0 0 0 0 -5.1490 1.6647 5.2314 H 0 0 0 0 0 0 -5.7606 4.6975 2.2149 H 0 0 0 0 0 0 -4.2223 3.5196 0.7199 H 0 0 0 0 0 0 -2.9771 1.9926 -0.4042 H 0 0 0 0 0 0 -2.5075 0.3146 -0.4326 H 0 0 0 0 0 0 -0.2271 0.0231 -1.0574 H 0 0 0 0 0 0 2.1477 0.7360 -1.0080 H 0 0 0 0 0 0 2.8087 2.7969 0.2202 H 0 0 0 0 0 0 1.0831 4.1487 1.3999 H 0 0 0 0 0 0 -1.2957 3.4416 1.3569 H 0 0 0 0 0 0 -6.3544 5.8442 4.1891 H 0 0 0 0 0 0 -7.6961 4.9113 3.5015 H 0 0 0 0 0 0 -7.5465 3.8472 6.5625 H 0 0 0 0 0 0 -8.6709 4.9592 7.3646 H 0 0 0 0 0 0 -0.8783 0.6397 4.2730 H 0 0 0 0 0 0 -0.6360 0.5774 5.9833 H 0 0 0 0 0 0 1.3320 -0.3198 4.7829 H 0 0 0 0 0 0 0.3389 -1.4957 3.9593 H 0 0 0 0 0 0 0.8682 -1.3835 6.9684 H 0 0 0 0 0 0 -0.5495 -3.3942 7.1296 H 0 0 0 0 0 0 -0.8368 -3.3827 5.4075 H 0 0 0 0 0 0 -1.7713 -1.2474 7.3931 H 0 0 0 0 0 0 -2.7614 -2.4342 6.5889 H 0 0 0 0 0 0 2.4958 -2.3323 5.7335 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 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 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 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 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 47 1 0 0 0 22 48 1 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 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 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 31 58 1 0 0 0 M END > ZINC00761819 > 7.43931 > 6.95536e-05 > 1 > ZINC00761819-27 $$$$ ZINC00761963 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.5292 4.3073 -0.0934 C 0 0 0 0 0 0 2.7479 3.0340 0.0410 C 0 0 0 0 0 0 3.1987 1.7374 0.1203 C 0 0 0 0 0 0 2.0545 0.8745 0.1588 C 0 0 0 0 0 0 1.8435 -0.5251 0.2034 C 0 0 0 0 0 0 0.5524 -1.0875 0.2463 C 0 0 0 0 0 0 -0.5732 -0.2286 0.2452 C 0 0 0 0 0 0 -0.3968 1.1661 0.1983 C 0 0 0 0 0 0 0.9011 1.7091 0.1557 C 0 0 0 0 0 0 1.3529 3.0237 0.1003 N 0 0 0 0 0 0 0.4955 4.1996 0.0713 C 0 0 0 0 0 0 0.1892 4.6546 -1.3188 C 0 0 0 0 0 0 0.1818 4.0365 -2.5395 C 0 0 0 0 0 0 -0.1991 5.0248 -3.4887 C 0 0 0 0 0 0 -0.3967 6.1734 -2.7767 C 0 0 0 0 0 0 -0.1636 5.9637 -1.4522 O 0 0 0 0 0 0 0.4785 -2.4612 0.2837 O 0 0 0 0 0 0 -0.8136 -3.0684 0.3310 C 0 0 0 0 0 0 -0.6529 -4.5901 0.3462 C 0 0 0 0 0 0 -1.6207 -5.3322 0.4633 O 0 0 0 0 0 0 0.5782 -5.0715 0.2248 N 0 0 0 0 0 0 4.5963 1.2106 0.1006 C 0 0 0 0 0 0 4.8908 0.2960 -0.6664 O 0 0 0 0 0 0 5.4914 1.7964 0.9429 N 0 0 0 0 0 0 5.0905 2.2996 2.2720 C 0 0 0 0 0 0 5.4702 1.2654 3.3510 C 0 0 0 0 0 0 6.9609 0.8926 3.2868 C 0 0 0 0 0 0 7.3968 0.5350 1.8550 C 0 0 0 0 0 0 6.9649 1.6387 0.8654 C 0 0 1 0 0 0 7.3794 2.5795 1.2308 H 0 0 0 0 0 0 7.5548 1.4822 -0.5611 C 0 0 0 0 0 0 9.0691 1.7355 -0.6344 C 0 0 0 0 0 0 9.4851 1.6925 -1.9828 O 0 0 0 0 0 0 3.0866 4.9633 -0.8438 H 0 0 0 0 0 0 3.5603 4.8469 0.8531 H 0 0 0 0 0 0 4.5561 4.1163 -0.4046 H 0 0 0 0 0 0 2.7025 -1.1793 0.1934 H 0 0 0 0 0 0 -1.5816 -0.6140 0.2740 H 0 0 0 0 0 0 -1.2588 1.8146 0.1852 H 0 0 0 0 0 0 -0.4318 3.9782 0.5992 H 0 0 0 0 0 0 0.9741 5.0020 0.6328 H 0 0 0 0 0 0 0.4250 2.9993 -2.7224 H 0 0 0 0 0 0 -0.3131 4.9097 -4.5569 H 0 0 0 0 0 0 -0.6897 7.1796 -3.0407 H 0 0 0 0 0 0 -1.3525 -2.7630 1.2292 H 0 0 0 0 0 0 -1.4054 -2.7916 -0.5427 H 0 0 0 0 0 0 1.3262 -4.3983 0.1345 H 0 0 0 0 0 0 0.7291 -6.0655 0.2263 H 0 0 0 0 0 0 5.5930 3.2479 2.4657 H 0 0 0 0 0 0 4.0271 2.5171 2.3623 H 0 0 0 0 0 0 5.2238 1.6484 4.3421 H 0 0 0 0 0 0 4.8675 0.3659 3.2140 H 0 0 0 0 0 0 7.5554 1.7355 3.6418 H 0 0 0 0 0 0 7.1715 0.0634 3.9633 H 0 0 0 0 0 0 8.4768 0.3920 1.8378 H 0 0 0 0 0 0 6.9565 -0.4182 1.5567 H 0 0 0 0 0 0 7.3525 0.4850 -0.9536 H 0 0 0 0 0 0 7.0572 2.1835 -1.2328 H 0 0 0 0 0 0 9.3195 2.7113 -0.2160 H 0 0 0 0 0 0 9.6195 0.9833 -0.0689 H 0 0 0 0 0 0 10.4237 1.8023 -2.0242 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 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 37 1 0 0 0 6 7 1 0 0 0 6 17 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 1 0 0 0 10 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 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 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 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 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 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 30 1 0 0 0 29 31 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 M END > ZINC00761963 > 29_S_24_31_28_30 > 18.6148 > 7.17113e-05 > 1 > 29_S_24_31_28_30 > 29_S_24_31_28_30 > ZINC00761963-28 $$$$ ZINC00762664 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.8025 2.6568 2.3299 C 0 0 0 0 0 0 -3.3107 1.2674 2.6183 C 0 0 0 0 0 0 -3.4531 0.5117 3.7590 C 0 0 0 0 0 0 -2.8508 -0.7679 3.5179 C 0 0 0 0 0 0 -2.6902 -1.9656 4.2570 C 0 0 0 0 0 0 -2.0054 -3.0821 3.7389 C 0 0 0 0 0 0 -1.4543 -3.0072 2.4374 C 0 0 0 0 0 0 -1.5988 -1.8334 1.6761 C 0 0 0 0 0 0 -2.2933 -0.7291 2.2081 C 0 0 0 0 0 0 -2.5819 0.5278 1.6817 N 0 0 0 0 0 0 -2.1868 0.9925 0.3570 C 0 0 0 0 0 0 -1.1390 2.0913 0.4361 C 0 0 0 0 0 0 0.0687 1.8722 1.1331 C 0 0 0 0 0 0 1.0369 2.8918 1.2119 C 0 0 0 0 0 0 0.8037 4.1341 0.5914 C 0 0 0 0 0 0 -0.3978 4.3559 -0.1088 C 0 0 0 0 0 0 -1.3668 3.3366 -0.1876 C 0 0 0 0 0 0 -1.9186 -4.1872 4.5545 O 0 0 0 0 0 0 -1.2338 -5.3400 4.0622 C 0 0 0 0 0 0 -1.2787 -6.4415 5.1235 C 0 0 0 0 0 0 -0.7213 -7.5185 4.9486 O 0 0 0 0 0 0 -1.9481 -6.1812 6.2399 N 0 0 0 0 0 0 -4.1183 0.8497 5.0462 C 0 0 0 0 0 0 -4.7501 0.0327 5.7117 O 0 0 0 0 0 0 -3.9103 2.1041 5.4530 N 0 0 0 0 0 0 -4.4239 2.6621 6.6965 C 0 0 0 0 0 0 -4.0383 4.1513 6.8739 C 0 0 0 0 0 0 -2.5003 4.2961 6.8927 C 0 0 0 0 0 0 -4.6189 4.9860 5.7107 C 0 0 0 0 0 0 -4.6283 4.6431 8.2189 C 0 0 0 0 0 0 -4.3199 6.0043 8.4535 O 0 0 0 0 0 0 -4.1254 2.7631 1.2951 H 0 0 0 0 0 0 -4.6614 2.9139 2.9494 H 0 0 0 0 0 0 -3.0173 3.3911 2.5129 H 0 0 0 0 0 0 -3.1116 -2.0212 5.2497 H 0 0 0 0 0 0 -0.9180 -3.8360 1.9998 H 0 0 0 0 0 0 -1.1738 -1.7898 0.6862 H 0 0 0 0 0 0 -3.0740 1.3332 -0.1769 H 0 0 0 0 0 0 -1.7841 0.1646 -0.2249 H 0 0 0 0 0 0 0.2520 0.9221 1.6148 H 0 0 0 0 0 0 1.9586 2.7201 1.7490 H 0 0 0 0 0 0 1.5471 4.9159 0.6514 H 0 0 0 0 0 0 -0.5753 5.3085 -0.5867 H 0 0 0 0 0 0 -2.2851 3.5172 -0.7272 H 0 0 0 0 0 0 -1.7068 -5.7141 3.1531 H 0 0 0 0 0 0 -0.1907 -5.1069 3.8432 H 0 0 0 0 0 0 -2.3806 -5.2709 6.3120 H 0 0 0 0 0 0 -2.0050 -6.8771 6.9634 H 0 0 0 0 0 0 -3.3365 2.6938 4.8720 H 0 0 0 0 0 0 -5.5096 2.5466 6.7103 H 0 0 0 0 0 0 -4.0411 2.0686 7.5293 H 0 0 0 0 0 0 -2.0424 3.9709 5.9589 H 0 0 0 0 0 0 -2.2013 5.3336 7.0466 H 0 0 0 0 0 0 -2.0578 3.7094 7.6982 H 0 0 0 0 0 0 -5.7037 4.8904 5.6582 H 0 0 0 0 0 0 -4.3929 6.0461 5.8317 H 0 0 0 0 0 0 -4.2133 4.6862 4.7453 H 0 0 0 0 0 0 -5.7131 4.5237 8.2278 H 0 0 0 0 0 0 -4.2396 4.0484 9.0474 H 0 0 0 0 0 0 -4.6878 6.2658 9.2846 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 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 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 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 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 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 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 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC00762664 > -21.7132 > 6.95217e-05 > 1 > ZINC00762664-29 $$$$ ZINC00762710 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.6352 1.3492 0.2049 C 0 0 0 0 0 0 -1.2783 1.9856 0.1722 C 0 0 0 0 0 0 -0.9429 3.3118 0.2781 C 0 0 0 0 0 0 0.4829 3.4203 0.1609 C 0 0 0 0 0 0 1.4204 4.4824 0.1449 C 0 0 0 0 0 0 2.8060 4.2565 0.0352 C 0 0 0 0 0 0 3.2810 2.9278 -0.0758 C 0 0 0 0 0 0 2.3742 1.8524 -0.0792 C 0 0 0 0 0 0 0.9915 2.0965 0.0316 C 0 0 0 0 0 0 -0.1051 1.2380 0.0421 N 0 0 0 0 0 0 -0.0374 -0.2131 -0.0692 C 0 0 0 0 0 0 -0.2279 -0.8916 1.2780 C 0 0 0 0 0 0 0.6284 -0.5856 2.3580 C 0 0 0 0 0 0 0.4503 -1.2151 3.6050 C 0 0 0 0 0 0 -0.5829 -2.1561 3.7780 C 0 0 0 0 0 0 -1.4375 -2.4673 2.7030 C 0 0 0 0 0 0 -1.2599 -1.8376 1.4557 C 0 0 0 0 0 0 3.6133 5.3704 0.0484 O 0 0 0 0 0 0 5.0260 5.1856 -0.0491 C 0 0 0 0 0 0 5.7142 6.5505 0.0228 C 0 0 0 0 0 0 6.9296 6.6586 -0.0870 O 0 0 0 0 0 0 4.9388 7.6113 0.2125 N 0 0 0 0 0 0 -1.8418 4.4928 0.4139 C 0 0 0 0 0 0 -2.7445 4.6932 -0.3996 O 0 0 0 0 0 0 -1.6076 5.3196 1.4583 N 0 0 0 0 0 0 -0.8647 4.9695 2.6724 C 0 0 0 0 0 0 -1.4156 5.8857 3.7639 C 0 0 0 0 0 0 -1.8194 7.1416 3.0043 C 0 0 0 0 0 0 -2.2534 6.6274 1.6223 C 0 0 1 0 0 0 -3.3311 6.4534 1.6434 H 0 0 0 0 0 0 -1.9313 7.6070 0.4708 C 0 0 0 0 0 0 -0.5320 7.7861 0.3308 O 0 0 0 0 0 0 -2.7367 0.6950 1.0708 H 0 0 0 0 0 0 -3.4281 2.0948 0.2635 H 0 0 0 0 0 0 -2.8127 0.7582 -0.6933 H 0 0 0 0 0 0 1.0626 5.4989 0.2283 H 0 0 0 0 0 0 4.3345 2.7073 -0.1631 H 0 0 0 0 0 0 2.7447 0.8434 -0.1680 H 0 0 0 0 0 0 -0.7905 -0.5482 -0.7826 H 0 0 0 0 0 0 0.9257 -0.5068 -0.4856 H 0 0 0 0 0 0 1.4214 0.1379 2.2346 H 0 0 0 0 0 0 1.1064 -0.9750 4.4291 H 0 0 0 0 0 0 -0.7194 -2.6389 4.7349 H 0 0 0 0 0 0 -2.2297 -3.1899 2.8355 H 0 0 0 0 0 0 -1.9217 -2.0830 0.6378 H 0 0 0 0 0 0 5.3952 4.5678 0.7708 H 0 0 0 0 0 0 5.2897 4.7073 -0.9936 H 0 0 0 0 0 0 3.9454 7.4435 0.2933 H 0 0 0 0 0 0 5.3493 8.5274 0.2687 H 0 0 0 0 0 0 -0.9743 3.9186 2.9460 H 0 0 0 0 0 0 0.1951 5.1714 2.5173 H 0 0 0 0 0 0 -0.6919 6.0828 4.5557 H 0 0 0 0 0 0 -2.2960 5.4298 4.2195 H 0 0 0 0 0 0 -0.9514 7.7967 2.9142 H 0 0 0 0 0 0 -2.6042 7.7060 3.5086 H 0 0 0 0 0 0 -2.3437 7.2518 -0.4747 H 0 0 0 0 0 0 -2.3977 8.5739 0.6643 H 0 0 0 0 0 0 -0.3758 8.3463 -0.4156 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 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 31 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 M END > ZINC00762710 > 29_S_25_31_28_30 > 14.9348 > 9.68315e-05 > 1 > 29_S_25_31_28_30 > 29_S_25_31_28_30 > ZINC00762710-30 $$$$ ZINC00764212 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5629 0.7089 -3.1908 C 0 0 0 0 0 0 -1.9213 1.8916 -3.8601 C 0 0 0 0 0 0 -0.8061 2.6096 -3.4925 C 0 0 0 0 0 0 -0.5855 3.6199 -4.4879 C 0 0 0 0 0 0 0.3773 4.6371 -4.7011 C 0 0 0 0 0 0 0.3080 5.5197 -5.7968 C 0 0 0 0 0 0 -0.7602 5.3916 -6.7163 C 0 0 0 0 0 0 -1.7308 4.3899 -6.5354 C 0 0 0 0 0 0 -1.6408 3.5115 -5.4378 C 0 0 0 0 0 0 -2.4432 2.4492 -5.0312 N 0 0 0 0 0 0 -3.6442 1.9956 -5.7188 C 0 0 0 0 0 0 -4.8861 2.3412 -4.9646 C 0 0 0 0 0 0 -5.4108 3.5176 -4.5055 C 0 0 0 0 0 0 -6.6241 3.1836 -3.8424 C 0 0 0 0 0 0 -6.7483 1.8272 -3.9451 C 0 0 0 0 0 0 -5.6949 1.2984 -4.6254 O 0 0 0 0 0 0 1.3046 6.4638 -5.8937 O 0 0 0 0 0 0 1.2691 7.3754 -6.9928 C 0 0 0 0 0 0 2.4745 8.3141 -6.9055 C 0 0 0 0 0 0 2.6392 9.2171 -7.7170 O 0 0 0 0 0 0 3.3339 8.1075 -5.9150 N 0 0 0 0 0 0 0.0948 2.4371 -2.3199 C 0 0 0 0 0 0 1.3046 2.6460 -2.3660 O 0 0 0 0 0 0 -0.5353 2.1033 -1.1921 N 0 0 0 0 0 0 0.1222 1.9043 0.0873 C 0 0 0 0 0 0 -0.8840 1.5938 1.1804 C 0 0 0 0 0 0 -1.9957 2.4394 1.3853 C 0 0 0 0 0 0 -2.9348 2.1464 2.3930 C 0 0 0 0 0 0 -2.7668 1.0070 3.2037 C 0 0 0 0 0 0 -1.6575 0.1621 3.0046 C 0 0 0 0 0 0 -0.7181 0.4557 1.9969 C 0 0 0 0 0 0 -3.6595 0.7278 4.1618 N 0 0 0 0 0 0 -3.4172 1.0206 -2.5890 H 0 0 0 0 0 0 -2.9174 -0.0216 -3.9172 H 0 0 0 0 0 0 -1.8634 0.1823 -2.5422 H 0 0 0 0 0 0 1.1922 4.7343 -3.9993 H 0 0 0 0 0 0 -0.8567 6.0471 -7.5690 H 0 0 0 0 0 0 -2.5393 4.3026 -7.2435 H 0 0 0 0 0 0 -3.6871 2.4373 -6.7132 H 0 0 0 0 0 0 -3.5762 0.9197 -5.8786 H 0 0 0 0 0 0 -4.9690 4.4958 -4.6299 H 0 0 0 0 0 0 -7.3178 3.8507 -3.3513 H 0 0 0 0 0 0 -7.4859 1.1127 -3.6082 H 0 0 0 0 0 0 1.3135 6.8406 -7.9427 H 0 0 0 0 0 0 0.3570 7.9737 -6.9707 H 0 0 0 0 0 0 3.1307 7.3444 -5.2847 H 0 0 0 0 0 0 4.1410 8.6995 -5.8210 H 0 0 0 0 0 0 -1.5343 1.9812 -1.2284 H 0 0 0 0 0 0 0.8514 1.0972 -0.0029 H 0 0 0 0 0 0 0.6765 2.8041 0.3605 H 0 0 0 0 0 0 -2.1306 3.3201 0.7741 H 0 0 0 0 0 0 -3.7802 2.8035 2.5357 H 0 0 0 0 0 0 -1.5175 -0.7157 3.6183 H 0 0 0 0 0 0 0.1273 -0.2014 1.8538 H 0 0 0 0 0 0 -3.4812 -0.0008 4.8375 H 0 0 0 0 0 0 -4.3761 1.3939 4.4109 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 22 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 17 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 16 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 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 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 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 32 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 M END > ZINC00764212 > -33.8336 > 0.000116081 > 1 > ZINC00764212-31 $$$$ ZINC00779494 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -5.8387 2.0101 1.2857 C 0 0 0 0 0 0 -4.3792 1.5633 1.1547 C 0 0 0 0 0 0 -3.4540 2.7206 0.7409 C 0 0 0 0 0 0 -2.0338 2.3649 0.6910 N 0 0 0 0 0 0 -1.6279 1.2180 -0.1218 C 0 0 0 0 0 0 -1.8932 1.4116 -1.6223 C 0 0 0 0 0 0 -1.4382 0.2037 -2.4478 C 0 0 0 0 0 0 -1.0883 3.0652 1.4453 C 0 0 0 0 0 0 -0.8383 2.8231 2.7707 C 0 0 0 0 0 0 0.1668 3.5537 3.4581 N 0 0 0 0 0 0 1.5937 3.8747 2.5703 S 0 0 0 0 0 0 2.3550 4.8999 3.3017 O 0 0 0 0 0 0 2.2189 2.5833 2.2529 O 0 0 0 0 0 0 0.9169 4.5670 1.0893 C 0 0 0 0 0 0 -0.3444 4.0995 0.6592 C 0 0 0 0 0 0 -0.8882 4.6904 -0.5096 C 0 0 0 0 0 0 -0.1858 5.6866 -1.2189 C 0 0 0 0 0 0 1.0729 6.1270 -0.7677 C 0 0 0 0 0 0 1.6265 5.5674 0.3986 C 0 0 0 0 0 0 0.2913 3.5909 4.9317 C 0 0 0 0 0 0 1.1923 2.5097 5.5313 C 0 0 0 0 0 0 0.7129 1.5394 6.1012 O 0 0 0 0 0 0 2.5057 2.6535 5.4059 N 0 0 0 0 0 0 -1.6475 1.8188 3.5140 C 0 0 0 0 0 0 -2.5348 2.1881 4.2872 O 0 0 0 0 0 0 -1.3721 0.3686 3.2740 C 0 0 0 0 0 0 -0.1896 -0.0729 2.6321 C 0 0 0 0 0 0 0.0313 -1.4446 2.4018 C 0 0 0 0 0 0 -0.9247 -2.3918 2.8129 C 0 0 0 0 0 0 -2.0996 -1.9664 3.4602 C 0 0 0 0 0 0 -2.3199 -0.5945 3.6913 C 0 0 0 0 0 0 -6.4754 1.1743 1.5771 H 0 0 0 0 0 0 -5.9452 2.7861 2.0446 H 0 0 0 0 0 0 -6.2186 2.4054 0.3433 H 0 0 0 0 0 0 -4.3266 0.7556 0.4249 H 0 0 0 0 0 0 -4.0558 1.1433 2.1057 H 0 0 0 0 0 0 -3.7606 3.1078 -0.2311 H 0 0 0 0 0 0 -3.5822 3.5455 1.4441 H 0 0 0 0 0 0 -0.5608 1.0425 0.0248 H 0 0 0 0 0 0 -2.1236 0.3167 0.2408 H 0 0 0 0 0 0 -2.9557 1.5787 -1.7991 H 0 0 0 0 0 0 -1.3720 2.2998 -1.9785 H 0 0 0 0 0 0 -1.6338 0.3606 -3.5088 H 0 0 0 0 0 0 -0.3687 0.0263 -2.3300 H 0 0 0 0 0 0 -1.9634 -0.7022 -2.1432 H 0 0 0 0 0 0 -1.8583 4.3893 -0.8739 H 0 0 0 0 0 0 -0.6200 6.1190 -2.1094 H 0 0 0 0 0 0 1.6076 6.8944 -1.3093 H 0 0 0 0 0 0 2.5861 5.8962 0.7706 H 0 0 0 0 0 0 0.7005 4.5594 5.2200 H 0 0 0 0 0 0 -0.6882 3.5602 5.4085 H 0 0 0 0 0 0 2.8816 3.4294 4.8756 H 0 0 0 0 0 0 3.0995 1.9226 5.7614 H 0 0 0 0 0 0 0.5668 0.6306 2.3167 H 0 0 0 0 0 0 0.9401 -1.7692 1.9160 H 0 0 0 0 0 0 -0.7525 -3.4444 2.6410 H 0 0 0 0 0 0 -2.8310 -2.6919 3.7856 H 0 0 0 0 0 0 -3.2248 -0.2805 4.1929 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 8 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 43 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 20 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 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 21 22 2 0 0 0 21 23 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 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 M END > ZINC00779494 > -11.6198 > 6.1029e-05 > 1 > ZINC00779494-32 $$$$ ZINC00783922 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.1035 -3.8545 2.1405 C 0 0 0 0 0 0 6.5989 -3.5094 0.8721 C 0 0 0 0 0 0 5.8113 -2.3522 0.7173 C 0 0 0 0 0 0 5.5225 -1.5348 1.8318 C 0 0 0 0 0 0 6.0315 -1.8846 3.1015 C 0 0 0 0 0 0 6.8190 -3.0422 3.2550 C 0 0 0 0 0 0 4.6844 -0.2736 1.6609 C 0 0 0 0 0 0 3.1685 -0.5080 1.8192 C 0 0 0 0 0 0 2.7591 -1.6225 2.1468 O 0 0 0 0 0 0 2.3164 0.5236 1.5875 N 0 0 0 0 0 0 0.8549 0.3455 1.6123 C 0 0 0 0 0 0 0.2460 0.6974 0.2421 C 0 0 0 0 0 0 0.6317 2.1214 -0.2035 C 0 0 0 0 0 0 2.1635 2.2915 -0.1383 C 0 0 0 0 0 0 2.7176 1.8984 1.2429 C 0 0 0 0 0 0 0.1019 2.4134 -1.6149 C 0 0 0 0 0 0 0.5773 1.8080 -2.5721 O 0 0 0 0 0 0 -0.8612 3.3479 -1.7018 N 0 0 0 0 0 0 -1.5491 3.8425 -2.8447 C 0 0 0 0 0 0 -2.3181 5.0152 -2.6695 C 0 0 0 0 0 0 -3.0397 5.5659 -3.7472 C 0 0 0 0 0 0 -2.9969 4.9421 -5.0067 C 0 0 0 0 0 0 -2.2450 3.7683 -5.1968 C 0 0 0 0 0 0 -1.5251 3.2169 -4.1178 C 0 0 0 0 0 0 -3.9293 5.6512 -6.3609 S 0 0 0 0 0 0 -3.7555 7.1091 -6.3656 O 0 0 0 0 0 0 -3.7016 4.8469 -7.5681 O 0 0 0 0 0 0 -5.5358 5.3546 -5.8967 N 0 0 0 0 0 0 7.7044 -4.7443 2.2593 H 0 0 0 0 0 0 6.8122 -4.1349 0.0176 H 0 0 0 0 0 0 5.4238 -2.0998 -0.2592 H 0 0 0 0 0 0 5.8136 -1.2721 3.9642 H 0 0 0 0 0 0 7.2013 -3.3095 4.2293 H 0 0 0 0 0 0 4.8820 0.1379 0.6708 H 0 0 0 0 0 0 5.0100 0.4659 2.3924 H 0 0 0 0 0 0 0.4378 0.9900 2.3867 H 0 0 0 0 0 0 0.5557 -0.6686 1.8835 H 0 0 0 0 0 0 -0.8393 0.5974 0.2849 H 0 0 0 0 0 0 0.5878 -0.0300 -0.4975 H 0 0 0 0 0 0 0.1842 2.8289 0.4960 H 0 0 0 0 0 0 2.6417 1.6765 -0.9036 H 0 0 0 0 0 0 2.4342 3.3234 -0.3666 H 0 0 0 0 0 0 2.3166 2.5697 2.0036 H 0 0 0 0 0 0 3.7934 2.0638 1.2570 H 0 0 0 0 0 0 -1.1068 3.7824 -0.8276 H 0 0 0 0 0 0 -2.3592 5.5093 -1.7097 H 0 0 0 0 0 0 -3.6262 6.4650 -3.6230 H 0 0 0 0 0 0 -2.2215 3.2945 -6.1675 H 0 0 0 0 0 0 -0.9668 2.3104 -4.2967 H 0 0 0 0 0 0 -5.7389 4.3695 -6.0489 H 0 0 0 0 0 0 -6.1405 5.9354 -6.4734 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 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 13 16 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 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 M END > ZINC00783922 > 8.40808 > 0.000107142 > 1 > ZINC00783922-33 $$$$ ZINC00787127 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.4212 -2.5756 -1.2114 C 0 0 0 0 0 0 -4.0757 -1.9046 -0.9886 C 0 0 0 0 0 0 -3.0948 -2.5817 -0.2331 C 0 0 0 0 0 0 -1.8378 -1.9912 -0.0015 C 0 0 0 0 0 0 -1.5321 -0.7117 -0.5119 C 0 0 0 0 0 0 -2.5108 -0.0400 -1.2744 C 0 0 0 0 0 0 -3.7734 -0.6204 -1.5111 C 0 0 0 0 0 0 -4.9518 0.3244 -2.4978 S 0 0 0 0 0 0 -6.2866 0.2645 -1.8887 O 0 0 0 0 0 0 -4.3444 1.6149 -2.8486 O 0 0 0 0 0 0 -5.0306 -0.5551 -3.9496 N 0 0 0 0 0 0 -0.2112 -0.1014 -0.2699 C 0 0 0 0 0 0 -0.0119 1.1231 0.4194 C 0 0 0 0 0 0 -1.0746 1.8726 0.9834 C 0 0 0 0 0 0 -0.8117 3.0816 1.6564 C 0 0 0 0 0 0 0.5105 3.5481 1.7798 C 0 0 0 0 0 0 1.5767 2.8083 1.2307 C 0 0 0 0 0 0 1.3208 1.5920 0.5458 C 0 0 0 0 0 0 2.3493 0.7992 -0.0262 C 0 0 0 0 0 0 2.0806 -0.3664 -0.6575 N 0 0 0 0 0 0 0.8261 -0.8095 -0.7746 N 0 0 0 0 0 0 3.6364 1.2002 0.0308 N 0 0 0 0 0 0 4.8089 0.7321 -0.4388 C 0 0 0 0 0 0 5.1395 -0.6390 -0.3774 C 0 0 0 0 0 0 6.3822 -1.0953 -0.8561 C 0 0 0 0 0 0 7.3165 -0.1826 -1.3896 C 0 0 0 0 0 0 6.9899 1.1887 -1.4472 C 0 0 0 0 0 0 5.7449 1.6427 -0.9710 C 0 0 0 0 0 0 8.6664 -0.6741 -1.9022 C 0 0 0 0 0 0 9.7668 -0.6454 -0.8314 C 0 0 0 0 0 0 10.9380 -0.8236 -1.1398 O 0 0 0 0 0 0 9.4259 -0.4307 0.4353 N 0 0 0 0 0 0 -5.6838 -2.5897 -2.2689 H 0 0 0 0 0 0 -5.4138 -3.6085 -0.8629 H 0 0 0 0 0 0 -6.2053 -2.0477 -0.6680 H 0 0 0 0 0 0 -3.2980 -3.5627 0.1725 H 0 0 0 0 0 0 -1.0918 -2.5256 0.5707 H 0 0 0 0 0 0 -2.2862 0.9342 -1.6840 H 0 0 0 0 0 0 -4.1672 -0.4071 -4.4673 H 0 0 0 0 0 0 -5.8290 -0.2162 -4.4812 H 0 0 0 0 0 0 -2.0944 1.5249 0.9117 H 0 0 0 0 0 0 -1.6253 3.6512 2.0848 H 0 0 0 0 0 0 0.7047 4.4737 2.3045 H 0 0 0 0 0 0 2.5809 3.1774 1.3578 H 0 0 0 0 0 0 3.6832 2.1645 0.3049 H 0 0 0 0 0 0 4.4384 -1.3524 0.0318 H 0 0 0 0 0 0 6.6113 -2.1504 -0.8102 H 0 0 0 0 0 0 7.6938 1.8986 -1.8578 H 0 0 0 0 0 0 5.5156 2.6964 -1.0299 H 0 0 0 0 0 0 8.5714 -1.6931 -2.2789 H 0 0 0 0 0 0 8.9830 -0.0616 -2.7473 H 0 0 0 0 0 0 8.4534 -0.2758 0.6582 H 0 0 0 0 0 0 10.1486 -0.4168 1.1358 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 12 1 0 0 0 6 7 1 0 0 0 6 38 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 39 1 0 0 0 11 40 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 41 1 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 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 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 27 2 0 0 0 26 29 1 0 0 0 27 28 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 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 > ZINC00787127 > -0.309711 > 0.000133252 > 1 > ZINC00787127-34 $$$$ ZINC00794277 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -14.3637 13.3221 5.3735 C 0 0 0 0 0 0 -13.4467 12.1891 4.9095 C 0 0 0 0 0 0 -12.1316 12.7068 4.7731 O 0 0 0 0 0 0 -11.1331 11.8557 4.3526 C 0 0 0 0 0 0 -9.8440 12.4045 4.2146 C 0 0 0 0 0 0 -8.7597 11.6130 3.7903 C 0 0 0 0 0 0 -8.9510 10.2438 3.4900 C 0 0 0 0 0 0 -10.2396 9.6893 3.6345 C 0 0 0 0 0 0 -11.3224 10.4836 4.0586 C 0 0 0 0 0 0 -7.9132 9.3695 3.0670 N 0 0 0 0 0 0 -6.6582 9.6329 2.6644 C 0 0 0 0 0 0 -6.1633 10.7551 2.5862 O 0 0 0 0 0 0 -5.8186 8.4150 2.2706 C 0 0 0 0 0 0 -6.5703 7.2196 2.4870 O 0 0 0 0 0 0 -5.9724 6.0154 2.1885 C 0 0 0 0 0 0 -6.7248 4.8513 2.4266 C 0 0 0 0 0 0 -6.1950 3.5768 2.1502 C 0 0 0 0 0 0 -4.8914 3.4283 1.6164 C 0 0 0 0 0 0 -4.1345 4.6052 1.3881 C 0 0 0 0 0 0 -4.6649 5.8795 1.6662 C 0 0 0 0 0 0 -4.3675 2.1141 1.3537 N 0 0 0 0 0 0 -4.9284 0.9224 1.9885 C 0 0 0 0 0 0 -4.1204 -0.2912 1.4837 C 0 0 2 0 0 0 -3.6583 -0.7985 2.3314 H 0 0 0 0 0 0 -3.0319 0.3028 0.5825 C 0 0 0 0 0 0 -3.3432 1.7852 0.5405 C 0 0 0 0 0 0 -2.6875 2.5401 -0.1754 O 0 0 0 0 0 0 -4.9900 -1.2786 0.6983 C 0 0 0 0 0 0 -5.6896 -0.8985 -0.2306 O 0 0 0 0 0 0 -4.9636 -2.5563 1.0528 N 0 0 0 0 0 0 -15.3889 12.9718 5.4930 H 0 0 0 0 0 0 -14.0318 13.7242 6.3309 H 0 0 0 0 0 0 -14.3693 14.1387 4.6514 H 0 0 0 0 0 0 -13.8026 11.7966 3.9556 H 0 0 0 0 0 0 -13.4637 11.3804 5.6418 H 0 0 0 0 0 0 -9.6843 13.4488 4.4387 H 0 0 0 0 0 0 -7.7919 12.0834 3.7098 H 0 0 0 0 0 0 -10.4128 8.6457 3.4165 H 0 0 0 0 0 0 -12.2897 10.0149 4.1504 H 0 0 0 0 0 0 -8.1340 8.3848 3.0267 H 0 0 0 0 0 0 -4.9079 8.4122 2.8715 H 0 0 0 0 0 0 -5.5416 8.5120 1.2198 H 0 0 0 0 0 0 -7.7247 4.9357 2.8257 H 0 0 0 0 0 0 -6.8236 2.7233 2.3489 H 0 0 0 0 0 0 -3.1265 4.5618 1.0045 H 0 0 0 0 0 0 -4.0400 6.7366 1.4675 H 0 0 0 0 0 0 -5.9861 0.8248 1.7394 H 0 0 0 0 0 0 -4.8529 1.0152 3.0724 H 0 0 0 0 0 0 -2.0377 0.1526 1.0022 H 0 0 0 0 0 0 -3.0338 -0.0972 -0.4331 H 0 0 0 0 0 0 -4.3837 -2.8806 1.8089 H 0 0 0 0 0 0 -5.5368 -3.1940 0.5219 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 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 12 2 0 0 0 11 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 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 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 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 25 1 0 0 0 23 28 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 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00794277 > 23_S_28_22_25_24 > -15.2022 > 0.000104884 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC00794277-35 $$$$ ZINC00794278 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -16.3922 -2.0569 -1.2473 C 0 0 0 0 0 0 -14.9214 -1.6374 -1.2235 C 0 0 0 0 0 0 -14.5541 -1.3738 0.1226 O 0 0 0 0 0 0 -13.2619 -0.9726 0.3821 C 0 0 0 0 0 0 -12.9323 -0.7145 1.7261 C 0 0 0 0 0 0 -11.6368 -0.2997 2.0893 C 0 0 0 0 0 0 -10.6388 -0.1311 1.1007 C 0 0 0 0 0 0 -10.9643 -0.3947 -0.2460 C 0 0 0 0 0 0 -12.2611 -0.8092 -0.6062 C 0 0 0 0 0 0 -9.3045 0.2748 1.3755 N 0 0 0 0 0 0 -8.7432 0.7315 2.5082 C 0 0 0 0 0 0 -9.3321 0.8890 3.5754 O 0 0 0 0 0 0 -7.2551 1.0784 2.4177 C 0 0 0 0 0 0 -6.7872 0.8556 1.0870 O 0 0 0 0 0 0 -5.4618 1.1105 0.8136 C 0 0 0 0 0 0 -5.0255 0.8795 -0.5038 C 0 0 0 0 0 0 -3.6879 1.1118 -0.8748 C 0 0 0 0 0 0 -2.7428 1.5788 0.0711 C 0 0 0 0 0 0 -3.1881 1.8207 1.3930 C 0 0 0 0 0 0 -4.5269 1.5874 1.7629 C 0 0 0 0 0 0 -1.3758 1.8377 -0.2817 N 0 0 0 0 0 0 -0.5222 2.7053 0.5256 C 0 0 0 0 0 0 0.7709 2.9272 -0.2819 C 0 0 1 0 0 0 1.6379 2.7937 0.3660 H 0 0 0 0 0 0 0.7415 1.8372 -1.3603 C 0 0 0 0 0 0 -0.6719 1.2895 -1.2921 C 0 0 0 0 0 0 -1.0484 0.4184 -2.0747 O 0 0 0 0 0 0 0.8189 4.3191 -0.9214 C 0 0 0 0 0 0 -0.1085 4.7261 -1.6074 O 0 0 0 0 0 0 1.8922 5.0694 -0.7121 N 0 0 0 0 0 0 -16.5513 -2.9527 -0.6467 H 0 0 0 0 0 0 -17.0286 -1.2678 -0.8464 H 0 0 0 0 0 0 -16.7217 -2.2708 -2.2640 H 0 0 0 0 0 0 -14.7844 -0.7458 -1.8374 H 0 0 0 0 0 0 -14.3052 -2.4374 -1.6369 H 0 0 0 0 0 0 -13.6849 -0.8379 2.4908 H 0 0 0 0 0 0 -11.4385 -0.1231 3.1351 H 0 0 0 0 0 0 -10.2208 -0.2783 -1.0207 H 0 0 0 0 0 0 -12.4620 -0.9959 -1.6495 H 0 0 0 0 0 0 -8.6526 0.2487 0.6042 H 0 0 0 0 0 0 -6.7107 0.4542 3.1279 H 0 0 0 0 0 0 -7.1254 2.1237 2.7021 H 0 0 0 0 0 0 -5.7249 0.5219 -1.2448 H 0 0 0 0 0 0 -3.4106 0.9340 -1.9033 H 0 0 0 0 0 0 -2.5108 2.1821 2.1513 H 0 0 0 0 0 0 -4.8087 1.7846 2.7857 H 0 0 0 0 0 0 -0.2931 2.2133 1.4714 H 0 0 0 0 0 0 -1.0372 3.6412 0.7525 H 0 0 0 0 0 0 1.4482 1.0376 -1.1405 H 0 0 0 0 0 0 0.9485 2.2069 -2.3661 H 0 0 0 0 0 0 2.6646 4.7404 -0.1568 H 0 0 0 0 0 0 1.9085 5.9807 -1.1440 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 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 12 2 0 0 0 11 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 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 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 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 25 1 0 0 0 23 28 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 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00794278 > 23_R_28_22_25_24 > -15.9607 > 7.71146e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC00794278-36 $$$$ ZINC00814141 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.2541 -2.2043 1.7437 C 0 0 0 0 0 0 10.0204 -1.4822 1.1997 C 0 0 0 0 0 0 9.8363 -0.2907 1.9488 O 0 0 0 0 0 0 8.8021 0.5553 1.6028 C 0 0 0 0 0 0 7.8544 0.2680 0.5887 C 0 0 0 0 0 0 6.8213 1.1794 0.2894 C 0 0 0 0 0 0 6.7342 2.3886 1.0075 C 0 0 0 0 0 0 7.6678 2.6818 2.0170 C 0 0 0 0 0 0 8.7062 1.7682 2.3215 C 0 0 0 0 0 0 9.6551 1.9853 3.2966 O 0 0 0 0 0 0 9.6113 3.2027 4.0376 C 0 0 0 0 0 0 10.7700 3.2130 5.0366 C 0 0 0 0 0 0 10.9379 4.1500 5.8078 O 0 0 0 0 0 0 11.5851 2.1646 5.0316 N 0 0 0 0 0 0 5.8022 0.8572 -0.7957 C 0 0 1 0 0 0 6.0248 -0.1318 -1.1974 H 0 0 0 0 0 0 4.4009 0.8722 -0.2554 C 0 0 0 0 0 0 3.7929 0.2565 0.8764 C 0 0 0 0 0 0 2.4953 0.5396 0.9644 N 0 0 0 0 0 0 2.2058 1.3530 -0.0857 N 0 0 0 0 0 0 3.3600 1.5376 -0.8158 C 0 0 0 0 0 0 3.4937 2.2688 -1.9516 O 0 0 0 0 0 0 4.7514 2.4330 -2.4935 C 0 0 0 0 0 0 5.8535 1.8206 -1.9820 C 0 0 0 0 0 0 7.1443 2.0116 -2.5643 C 0 0 0 0 0 0 8.1716 2.1639 -3.0777 N 0 0 0 0 0 0 4.7339 3.2843 -3.5849 N 0 0 0 0 0 0 0.8929 1.8521 -0.2949 C 0 0 0 0 0 0 -0.2191 1.1849 0.2696 C 0 0 0 0 0 0 -1.5253 1.6718 0.0662 C 0 0 0 0 0 0 -1.7324 2.8336 -0.7010 C 0 0 0 0 0 0 -0.6319 3.5090 -1.2618 C 0 0 0 0 0 0 0.6745 3.0216 -1.0590 C 0 0 0 0 0 0 4.4263 -0.6202 1.9160 C 0 0 0 0 0 0 11.4375 -3.1300 1.1981 H 0 0 0 0 0 0 12.1426 -1.5793 1.6523 H 0 0 0 0 0 0 11.1266 -2.4545 2.7970 H 0 0 0 0 0 0 9.1469 -2.1293 1.2926 H 0 0 0 0 0 0 10.1673 -1.2507 0.1434 H 0 0 0 0 0 0 7.9049 -0.6529 0.0294 H 0 0 0 0 0 0 5.9426 3.0930 0.7929 H 0 0 0 0 0 0 7.5627 3.6163 2.5462 H 0 0 0 0 0 0 9.7117 4.0647 3.3765 H 0 0 0 0 0 0 8.6730 3.2896 4.5874 H 0 0 0 0 0 0 11.3837 1.4288 4.3674 H 0 0 0 0 0 0 12.3604 2.1307 5.6709 H 0 0 0 0 0 0 3.8694 3.6849 -3.9237 H 0 0 0 0 0 0 5.5602 3.5232 -4.1195 H 0 0 0 0 0 0 -0.0711 0.2927 0.8610 H 0 0 0 0 0 0 -2.3667 1.1528 0.5018 H 0 0 0 0 0 0 -2.7343 3.2082 -0.8552 H 0 0 0 0 0 0 -0.7893 4.4048 -1.8447 H 0 0 0 0 0 0 1.5039 3.5636 -1.4861 H 0 0 0 0 0 0 5.0324 -0.0294 2.6029 H 0 0 0 0 0 0 3.6770 -1.1498 2.5049 H 0 0 0 0 0 0 5.0753 -1.3655 1.4573 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 15 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 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 > ZINC00814141 > 15_R_17_24_6_16 > 28.2821 > 9.20595e-05 > 1 > 15_R_17_24_6_16 > 15_R_17_24_6_16 > ZINC00814141-37 $$$$ ZINC00814142 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.4581 -5.8559 -2.3121 C 0 0 0 0 0 0 10.4041 -4.7642 -2.1210 C 0 0 0 0 0 0 9.4494 -4.8802 -3.1649 O 0 0 0 0 0 0 8.4203 -3.9623 -3.2256 C 0 0 0 0 0 0 8.2095 -2.9494 -2.2568 C 0 0 0 0 0 0 7.1345 -2.0459 -2.3819 C 0 0 0 0 0 0 6.2634 -2.1534 -3.4842 C 0 0 0 0 0 0 6.4625 -3.1563 -4.4492 C 0 0 0 0 0 0 7.5404 -4.0666 -4.3263 C 0 0 0 0 0 0 7.7975 -5.0747 -5.2296 O 0 0 0 0 0 0 6.9476 -5.2107 -6.3663 C 0 0 0 0 0 0 7.4473 -6.3794 -7.2178 C 0 0 0 0 0 0 6.8681 -6.7128 -8.2446 O 0 0 0 0 0 0 8.5342 -7.0159 -6.7971 N 0 0 0 0 0 0 6.9102 -0.9671 -1.3303 C 0 0 2 0 0 0 7.6684 -1.0765 -0.5543 H 0 0 0 0 0 0 5.5451 -1.0759 -0.7132 C 0 0 0 0 0 0 4.8135 -2.1690 -0.1651 C 0 0 0 0 0 0 3.6129 -1.7988 0.2743 N 0 0 0 0 0 0 3.5122 -0.4631 0.0423 N 0 0 0 0 0 0 4.6799 -0.0427 -0.5568 C 0 0 0 0 0 0 4.9678 1.2150 -0.9782 O 0 0 0 0 0 0 6.1413 1.4337 -1.6691 C 0 0 0 0 0 0 7.0613 0.4530 -1.8768 C 0 0 0 0 0 0 8.2671 0.7097 -2.5991 C 0 0 0 0 0 0 9.2469 0.9579 -3.1654 N 0 0 0 0 0 0 6.2406 2.7412 -2.1128 N 0 0 0 0 0 0 2.3414 0.2619 0.3885 C 0 0 0 0 0 0 1.1081 -0.4125 0.5442 C 0 0 0 0 0 0 -0.0590 0.2989 0.8853 C 0 0 0 0 0 0 -0.0036 1.6922 1.0779 C 0 0 0 0 0 0 1.2203 2.3721 0.9317 C 0 0 0 0 0 0 2.3876 1.6607 0.5898 C 0 0 0 0 0 0 5.2262 -3.6068 -0.0504 C 0 0 0 0 0 0 12.2166 -5.8080 -1.5308 H 0 0 0 0 0 0 11.0038 -6.8464 -2.2794 H 0 0 0 0 0 0 11.9597 -5.7483 -3.2739 H 0 0 0 0 0 0 10.8827 -3.7839 -2.1481 H 0 0 0 0 0 0 9.9227 -4.8861 -1.1495 H 0 0 0 0 0 0 8.8654 -2.8526 -1.4060 H 0 0 0 0 0 0 5.4308 -1.4716 -3.5881 H 0 0 0 0 0 0 5.7699 -3.2070 -5.2752 H 0 0 0 0 0 0 5.9198 -5.4127 -6.0613 H 0 0 0 0 0 0 6.9617 -4.3044 -6.9736 H 0 0 0 0 0 0 8.9581 -6.6849 -5.9403 H 0 0 0 0 0 0 8.8977 -7.7892 -7.3269 H 0 0 0 0 0 0 5.4910 3.4031 -1.9617 H 0 0 0 0 0 0 7.0101 3.0813 -2.6764 H 0 0 0 0 0 0 1.0547 -1.4820 0.3988 H 0 0 0 0 0 0 -0.9954 -0.2274 1.0000 H 0 0 0 0 0 0 -0.8986 2.2375 1.3414 H 0 0 0 0 0 0 1.2653 3.4404 1.0861 H 0 0 0 0 0 0 3.3173 2.2002 0.4967 H 0 0 0 0 0 0 6.2552 -3.6925 0.2973 H 0 0 0 0 0 0 4.5927 -4.1511 0.6506 H 0 0 0 0 0 0 5.1593 -4.1068 -1.0167 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 15 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 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 > ZINC00814142 > 15_S_17_24_6_16 > 28.2444 > 8.79567e-05 > 1 > 15_S_17_24_6_16 > 15_S_17_24_6_16 > ZINC00814142-38 $$$$ ZINC00818706 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5972 -7.1291 7.0142 C 0 0 0 0 0 0 -2.0495 -6.8585 8.3839 C 0 0 0 0 0 0 -0.7375 -6.4226 8.7449 C 0 0 0 0 0 0 -0.8210 -6.3398 10.0947 C 0 0 0 0 0 0 -2.0724 -6.6944 10.5119 N 0 0 0 0 0 0 -2.4082 -6.7186 11.4648 H 0 0 0 0 0 0 -2.8404 -7.0197 9.4471 N 0 0 0 0 0 0 0.2113 -5.9451 10.8786 O 0 0 0 0 0 0 1.3741 -5.5214 10.2670 C 0 0 0 0 0 0 1.5460 -5.5563 8.9165 C 0 0 0 0 0 0 0.4970 -6.1083 7.9484 C 0 0 2 0 0 0 0.9116 -7.0327 7.5453 H 0 0 0 0 0 0 0.1917 -5.1693 6.7885 C 0 0 0 0 0 0 -0.4142 -3.9200 7.0282 C 0 0 0 0 0 0 -0.7045 -3.0561 5.9576 C 0 0 0 0 0 0 -0.3885 -3.4293 4.6285 C 0 0 0 0 0 0 0.2227 -4.6791 4.3807 C 0 0 0 0 0 0 0.5081 -5.5442 5.4666 C 0 0 0 0 0 0 0.5048 -4.9831 3.0644 O 0 0 0 0 0 0 1.1979 -6.1896 2.7831 C 0 0 0 0 0 0 -0.6434 -2.6374 3.5303 O 0 0 0 0 0 0 -1.2194 -1.3486 3.7329 C 0 0 0 0 0 0 -1.3631 -0.6436 2.3828 C 0 0 0 0 0 0 -1.8674 0.4748 2.3244 O 0 0 0 0 0 0 -0.9332 -1.3224 1.3103 N 0 0 0 0 0 0 -0.7873 -0.8370 -0.0588 C 0 0 0 0 0 0 -0.1423 0.5351 -0.2031 C 0 0 0 0 0 0 -0.7898 1.5547 -0.9327 C 0 0 0 0 0 0 -0.1842 2.8187 -1.0746 C 0 0 0 0 0 0 1.0724 3.0684 -0.4900 C 0 0 0 0 0 0 1.7231 2.0539 0.2383 C 0 0 0 0 0 0 1.1176 0.7902 0.3805 C 0 0 0 0 0 0 2.7612 -5.1075 8.3138 C 0 0 0 0 0 0 3.7693 -4.7631 7.8581 N 0 0 0 0 0 0 2.3020 -5.0634 11.1869 N 0 0 0 0 0 0 -1.8845 -7.6911 6.4116 H 0 0 0 0 0 0 -3.5217 -7.7054 7.0590 H 0 0 0 0 0 0 -2.8111 -6.1963 6.4924 H 0 0 0 0 0 0 -0.6686 -3.6242 8.0365 H 0 0 0 0 0 0 -1.1740 -2.1114 6.1845 H 0 0 0 0 0 0 0.9707 -6.5046 5.3021 H 0 0 0 0 0 0 0.6120 -7.0625 3.0735 H 0 0 0 0 0 0 1.3793 -6.2576 1.7106 H 0 0 0 0 0 0 2.1671 -6.2194 3.2832 H 0 0 0 0 0 0 -0.5857 -0.7369 4.3767 H 0 0 0 0 0 0 -2.2059 -1.4331 4.1908 H 0 0 0 0 0 0 -0.5697 -2.2417 1.5247 H 0 0 0 0 0 0 -1.7762 -0.8261 -0.5192 H 0 0 0 0 0 0 -0.1927 -1.5569 -0.6215 H 0 0 0 0 0 0 -1.7578 1.3758 -1.3774 H 0 0 0 0 0 0 -0.6871 3.5985 -1.6276 H 0 0 0 0 0 0 1.5342 4.0392 -0.5956 H 0 0 0 0 0 0 2.6847 2.2459 0.6914 H 0 0 0 0 0 0 1.6187 0.0166 0.9437 H 0 0 0 0 0 0 2.0976 -5.0550 12.1772 H 0 0 0 0 0 0 3.2080 -4.6924 10.9281 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 11 1 0 0 0 3 4 2 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 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 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 21 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 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 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 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 54 1 0 0 0 33 34 3 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818706 > 11_S_3_10_13_12 > 32.3455 > 9.00562e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818706-39 $$$$ ZINC00818706 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.7192 -7.0419 7.0613 C 0 0 0 0 0 0 -2.0577 -6.8273 8.3815 C 0 0 0 0 0 0 -0.7761 -6.4763 8.7054 C 0 0 0 0 0 0 -0.7798 -6.4257 10.1160 C 0 0 0 0 0 0 -1.9474 -6.7122 10.6604 N 0 0 0 0 0 0 -3.7020 -7.2033 9.6879 H 0 0 0 0 0 0 -2.7263 -6.9565 9.5841 N 0 0 0 0 0 0 0.2973 -6.0970 10.8941 O 0 0 0 0 0 0 1.4307 -5.6770 10.2241 C 0 0 0 0 0 0 1.5428 -5.6736 8.8641 C 0 0 0 0 0 0 0.4589 -6.1820 7.9046 C 0 0 2 0 0 0 0.8445 -7.1112 7.4842 H 0 0 0 0 0 0 0.1634 -5.2217 6.7592 C 0 0 0 0 0 0 -0.3835 -3.9505 7.0244 C 0 0 0 0 0 0 -0.6675 -3.0669 5.9683 C 0 0 0 0 0 0 -0.4041 -3.4423 4.6283 C 0 0 0 0 0 0 0.1493 -4.7136 4.3553 C 0 0 0 0 0 0 0.4283 -5.5985 5.4267 C 0 0 0 0 0 0 0.3828 -5.0186 3.0297 O 0 0 0 0 0 0 1.0503 -6.2336 2.7240 C 0 0 0 0 0 0 -0.6572 -2.6324 3.5430 O 0 0 0 0 0 0 -1.1738 -1.3227 3.7703 C 0 0 0 0 0 0 -1.3252 -0.6016 2.4296 C 0 0 0 0 0 0 -1.8174 0.5230 2.3893 O 0 0 0 0 0 0 -0.9155 -1.2734 1.3449 N 0 0 0 0 0 0 -0.7786 -0.7745 -0.0204 C 0 0 0 0 0 0 -0.1221 0.5930 -0.1566 C 0 0 0 0 0 0 -0.7688 1.6275 -0.8656 C 0 0 0 0 0 0 -0.1527 2.8872 -0.9999 C 0 0 0 0 0 0 1.1135 3.1178 -0.4283 C 0 0 0 0 0 0 1.7634 2.0884 0.2794 C 0 0 0 0 0 0 1.1474 0.8289 0.4140 C 0 0 0 0 0 0 2.7415 -5.2199 8.2319 C 0 0 0 0 0 0 3.7353 -4.8741 7.7465 N 0 0 0 0 0 0 2.4136 -5.2582 11.1067 N 0 0 0 0 0 0 -2.0474 -7.5524 6.3712 H 0 0 0 0 0 0 -3.6212 -7.6461 7.1594 H 0 0 0 0 0 0 -2.9953 -6.0877 6.6116 H 0 0 0 0 0 0 -0.5964 -3.6526 8.0419 H 0 0 0 0 0 0 -1.0900 -2.1051 6.2148 H 0 0 0 0 0 0 0.8463 -6.5757 5.2428 H 0 0 0 0 0 0 0.4555 -7.0994 3.0174 H 0 0 0 0 0 0 1.2100 -6.2944 1.6475 H 0 0 0 0 0 0 2.0282 -6.2845 3.2050 H 0 0 0 0 0 0 -0.4980 -0.7425 4.4002 H 0 0 0 0 0 0 -2.1499 -1.3704 4.2550 H 0 0 0 0 0 0 -0.5631 -2.2003 1.5444 H 0 0 0 0 0 0 -1.7717 -0.7494 -0.4708 H 0 0 0 0 0 0 -0.1963 -1.4937 -0.5967 H 0 0 0 0 0 0 -1.7440 1.4634 -1.3001 H 0 0 0 0 0 0 -0.6549 3.6786 -1.5370 H 0 0 0 0 0 0 1.5834 4.0854 -0.5280 H 0 0 0 0 0 0 2.7324 2.2656 0.7226 H 0 0 0 0 0 0 1.6482 0.0438 0.9615 H 0 0 0 0 0 0 2.2475 -5.2686 12.1048 H 0 0 0 0 0 0 3.3091 -4.8851 10.8177 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 11 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 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 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 21 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 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 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 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 54 1 0 0 0 33 34 3 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818706 > 11_S_3_10_13_12 > 39.1905 > 6.62225e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818706-40 $$$$ ZINC00837459 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.6738 1.8538 -2.1499 C 0 0 0 0 0 0 1.5349 1.8204 -0.3370 S 0 0 0 0 0 0 1.5099 3.1938 0.1805 O 0 0 0 0 0 0 2.4649 0.8172 0.1928 O 0 0 0 0 0 0 -0.0312 1.1571 -0.0718 N 0 0 0 0 0 0 -1.2535 1.7040 -0.2178 C 0 0 0 0 0 0 -1.4504 2.9925 -0.7643 C 0 0 0 0 0 0 -2.7483 3.5228 -0.8936 C 0 0 0 0 0 0 -3.8664 2.7712 -0.4797 C 0 0 0 0 0 0 -3.6762 1.4842 0.0620 C 0 0 0 0 0 0 -2.3776 0.9553 0.1911 C 0 0 0 0 0 0 -5.2632 3.3486 -0.5981 C 0 0 0 0 0 0 -5.6779 4.0990 0.6787 C 0 0 0 0 0 0 -7.0103 4.6811 0.5607 N 0 0 0 0 0 0 -8.1515 3.9978 0.6952 C 0 0 0 0 0 0 -8.1955 2.7963 0.9506 O 0 0 0 0 0 0 -9.4125 4.8093 0.6098 C 0 0 0 0 0 0 -9.5097 5.9383 -0.2382 C 0 0 0 0 0 0 -10.7129 6.6680 -0.3119 C 0 0 0 0 0 0 -11.8182 6.2544 0.4500 C 0 0 0 0 0 0 -11.7610 5.1104 1.3002 C 0 0 0 0 0 0 -10.5396 4.4044 1.3587 C 0 0 0 0 0 0 -13.0489 4.9542 1.9165 C 0 0 0 0 0 0 -13.8352 5.9736 1.4577 C 0 0 0 0 0 0 -13.1028 6.7493 0.5778 N 0 0 0 0 0 0 -13.4627 7.5622 0.0971 H 0 0 0 0 0 0 -15.2649 6.2037 1.8161 C 0 0 0 0 0 0 -15.7005 5.2926 2.9871 C 0 0 0 0 0 0 -15.0753 3.8739 2.9050 C 0 0 1 0 0 0 -15.4072 3.4290 1.9641 H 0 0 0 0 0 0 -13.5289 3.9195 2.8818 C 0 0 0 0 0 0 0.9023 2.4974 -2.5633 H 0 0 0 0 0 0 2.6567 2.2449 -2.4057 H 0 0 0 0 0 0 1.5715 0.8410 -2.5321 H 0 0 0 0 0 0 0.0059 0.3002 0.4572 H 0 0 0 0 0 0 -0.6150 3.6001 -1.0771 H 0 0 0 0 0 0 -2.8762 4.5135 -1.3049 H 0 0 0 0 0 0 -4.5252 0.8991 0.3859 H 0 0 0 0 0 0 -2.2562 -0.0327 0.6109 H 0 0 0 0 0 0 -5.3027 4.0152 -1.4605 H 0 0 0 0 0 0 -5.9626 2.5371 -0.8058 H 0 0 0 0 0 0 -5.6427 3.4265 1.5384 H 0 0 0 0 0 0 -4.9678 4.9004 0.8854 H 0 0 0 0 0 0 -7.0809 5.6765 0.4238 H 0 0 0 0 0 0 -8.6704 6.2443 -0.8474 H 0 0 0 0 0 0 -10.7835 7.5297 -0.9593 H 0 0 0 0 0 0 -10.4577 3.5276 1.9841 H 0 0 0 0 0 0 -15.4327 7.2519 2.0689 H 0 0 0 0 0 0 -15.8833 5.9951 0.9416 H 0 0 0 0 0 0 -15.3744 5.7643 3.9160 H 0 0 0 0 0 0 -16.7902 5.2554 3.0277 H 0 0 0 0 0 0 -13.1359 4.1585 3.8713 H 0 0 0 0 0 0 -13.1184 2.9443 2.6141 H 0 0 0 0 0 0 -16.5634 2.9316 3.9597 H 0 0 0 0 0 0 -15.1626 2.0735 3.8744 H 0 0 0 0 0 0 -15.5559 2.9974 3.9894 N 0 3 0 0 0 0 -15.2697 3.3691 4.8840 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 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 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 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 31 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 27 28 1 0 0 0 27 48 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 31 1 0 0 0 29 56 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 56 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC00837459 > 29_S_56_31_28_30 > -51.9597 > 7.4126e-05 > 1 > 29_S_56_31_28_30 > 29_S_56_31_28_30 > ZINC00837459-41 $$$$ ZINC00839637 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.1690 2.0449 5.7895 C 0 0 0 0 0 0 -4.0764 1.1531 5.1587 O 0 0 0 0 0 0 -3.5659 0.0273 4.5523 C 0 0 0 0 0 0 -4.4826 -0.7945 3.8648 C 0 0 0 0 0 0 -4.0509 -1.9645 3.2099 C 0 0 0 0 0 0 -2.6885 -2.3166 3.2341 C 0 0 0 0 0 0 -1.7646 -1.5206 3.9379 C 0 0 0 0 0 0 -2.1984 -0.3480 4.5886 C 0 0 0 0 0 0 -2.1449 -3.8143 2.3985 S 0 0 0 0 0 0 -3.2004 -4.8242 2.5575 O 0 0 0 0 0 0 -0.7591 -4.1039 2.8013 O 0 0 0 0 0 0 -2.1073 -3.3922 0.7186 N 0 0 1 0 0 0 -3.3713 -2.9620 0.0854 C 0 0 0 0 0 0 -3.3251 -3.1167 -1.4398 C 0 0 0 0 0 0 -2.1140 -2.3969 -2.0352 C 0 0 0 0 0 0 -0.8265 -2.9473 -1.3885 C 0 0 2 0 0 0 -0.8087 -4.0192 -1.5966 H 0 0 0 0 0 0 -0.8523 -2.8274 0.1666 C 0 0 1 0 0 0 -0.0465 -3.4781 0.5084 H 0 0 0 0 0 0 -0.5323 -1.4179 0.7018 C 0 0 0 0 0 0 -1.2462 -0.4600 0.4075 O 0 0 0 0 0 0 0.5503 -1.3133 1.4884 N 0 0 0 0 0 0 1.2043 -0.0531 1.4547 O 0 0 0 0 0 0 0.4639 -2.3682 -2.0217 C 0 0 0 0 0 0 0.6585 -2.7014 -3.4431 C 0 0 0 0 0 0 0.8025 -2.9859 -4.6216 C 0 0 0 0 0 0 0.9570 -3.3309 -6.0240 C 0 0 0 0 0 0 0.1529 -4.3230 -6.6144 C 0 0 0 0 0 0 0.3400 -4.6217 -7.9755 C 0 0 0 0 0 0 1.3236 -3.9156 -8.6896 C 0 0 0 0 0 0 2.0975 -2.9648 -8.1322 N 0 0 0 0 0 0 1.9141 -2.6808 -6.8269 C 0 0 0 0 0 0 -2.6605 1.5682 6.6285 H 0 0 0 0 0 0 -2.4279 2.4250 5.0848 H 0 0 0 0 0 0 -3.7194 2.9001 6.1813 H 0 0 0 0 0 0 -5.5274 -0.5210 3.8410 H 0 0 0 0 0 0 -4.7573 -2.5957 2.6919 H 0 0 0 0 0 0 -0.7256 -1.8096 3.9725 H 0 0 0 0 0 0 -1.4633 0.2455 5.1097 H 0 0 0 0 0 0 -3.5705 -1.9221 0.3496 H 0 0 0 0 0 0 -4.1965 -3.5544 0.4833 H 0 0 0 0 0 0 -4.2432 -2.7239 -1.8782 H 0 0 0 0 0 0 -3.2903 -4.1761 -1.6981 H 0 0 0 0 0 0 -2.1973 -1.3213 -1.8750 H 0 0 0 0 0 0 -2.1070 -2.5482 -3.1145 H 0 0 0 0 0 0 1.2165 -2.0654 1.5990 H 0 0 0 0 0 0 1.7882 -0.0680 2.1975 H 0 0 0 0 0 0 0.4785 -1.2800 -1.9443 H 0 0 0 0 0 0 1.3433 -2.7361 -1.4926 H 0 0 0 0 0 0 -0.5952 -4.8480 -6.0378 H 0 0 0 0 0 0 -0.2571 -5.3764 -8.4652 H 0 0 0 0 0 0 1.4935 -4.1203 -9.7364 H 0 0 0 0 0 0 2.5527 -1.9125 -6.4152 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 18 1 0 0 0 12 13 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 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 18 1 0 0 0 16 24 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 1 0 0 0 22 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 3 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 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 32 53 1 0 0 0 M END > ZINC00839637 > 16_S_18_24_15_17 > 18_S_12_20_16_19 > -20.3949 > 5.20465e-05 > 1 > 12_S_9_18_13 > 16_S_18_24_15_17 > 18_S_12_20_16_19 > 12_S_9_18_13 > 16_S_18_24_15_17 > 18_S_12_20_16_19 > ZINC00839637-42 $$$$ ZINC00842631 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.2391 -0.8559 -4.4828 C 0 0 0 0 0 0 -1.0931 -0.9877 -2.9566 C 0 0 0 0 0 0 -1.6568 -2.3072 -2.3946 C 0 0 0 0 0 0 -2.2644 -3.0394 -3.1740 O 0 0 0 0 0 0 -1.4673 -2.6683 -1.0909 N 0 0 0 0 0 0 -2.1567 -3.8739 -0.5796 C 0 0 0 0 0 0 -3.6798 -3.8109 -0.6310 C 0 0 0 0 0 0 -4.3680 -2.7072 -0.0779 C 0 0 0 0 0 0 -5.7747 -2.6496 -0.1323 C 0 0 0 0 0 0 -6.4923 -3.6960 -0.7409 C 0 0 0 0 0 0 -5.8178 -4.8048 -1.2862 C 0 0 0 0 0 0 -4.4106 -4.8606 -1.2308 C 0 0 0 0 0 0 -8.2811 -3.6238 -0.7817 S 0 0 0 0 0 0 -8.7115 -2.4269 -1.5147 O 0 0 0 0 0 0 -8.8002 -4.9558 -1.1187 O 0 0 0 0 0 0 -8.6863 -3.3662 0.8486 N 0 0 0 0 0 0 -0.6185 -1.9924 -0.0720 C 0 0 1 0 0 0 -0.7905 -2.4156 0.9173 H 0 0 0 0 0 0 0.8885 -2.0468 -0.3496 C 0 0 0 0 0 0 1.3037 -0.5867 -0.2383 C 0 0 0 0 0 0 2.4758 -0.2436 -0.3793 O 0 0 0 0 0 0 0.2530 0.2128 0.0188 N 0 0 0 0 0 0 -0.8810 -0.5010 0.1232 C 0 0 0 0 0 0 -2.0129 -0.0656 0.3292 O 0 0 0 0 0 0 0.3277 1.6373 0.1464 C 0 0 0 0 0 0 1.0424 2.4106 -0.7989 C 0 0 0 0 0 0 1.1156 3.8113 -0.6749 C 0 0 0 0 0 0 0.4720 4.4723 0.3992 C 0 0 0 0 0 0 -0.2401 3.7019 1.3375 C 0 0 0 0 0 0 -0.3142 2.3016 1.2180 C 0 0 0 0 0 0 0.4916 5.8354 0.5971 O 0 0 0 0 0 0 1.1996 6.6374 -0.3366 C 0 0 0 0 0 0 -0.8203 0.0864 -4.8357 H 0 0 0 0 0 0 -0.7246 -1.6651 -5.0027 H 0 0 0 0 0 0 -2.2878 -0.8833 -4.7829 H 0 0 0 0 0 0 -1.6193 -0.1523 -2.4949 H 0 0 0 0 0 0 -0.0368 -0.8974 -2.7181 H 0 0 0 0 0 0 -1.8200 -4.7244 -1.1761 H 0 0 0 0 0 0 -1.8784 -4.1311 0.4418 H 0 0 0 0 0 0 -3.8261 -1.8960 0.3852 H 0 0 0 0 0 0 -6.3116 -1.8083 0.2819 H 0 0 0 0 0 0 -6.3819 -5.6008 -1.7503 H 0 0 0 0 0 0 -3.8966 -5.7057 -1.6660 H 0 0 0 0 0 0 -9.6550 -3.0573 0.8844 H 0 0 0 0 0 0 -8.5700 -4.2430 1.3507 H 0 0 0 0 0 0 1.1339 -2.4308 -1.3398 H 0 0 0 0 0 0 1.4191 -2.6447 0.3916 H 0 0 0 0 0 0 1.5472 1.9389 -1.6300 H 0 0 0 0 0 0 1.6751 4.3563 -1.4192 H 0 0 0 0 0 0 -0.7374 4.1953 2.1597 H 0 0 0 0 0 0 -0.8737 1.7485 1.9587 H 0 0 0 0 0 0 2.2598 6.3815 -0.3585 H 0 0 0 0 0 0 0.7830 6.5424 -1.3402 H 0 0 0 0 0 0 1.1196 7.6844 -0.0447 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 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 38 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 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 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 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 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC00842631 > 17_S_5_23_19_18 > -2.72431 > 0.000113497 > 1 > 17_S_5_23_19_18 > 17_S_5_23_19_18 > ZINC00842631-43 $$$$ ZINC00842632 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.2961 1.3583 -0.7676 C 0 0 0 0 0 0 -1.0419 1.6687 0.5421 C 0 0 0 0 0 0 -1.0154 3.1603 0.9283 C 0 0 0 0 0 0 -0.5424 3.9475 0.1101 O 0 0 0 0 0 0 -1.4688 3.5933 2.1420 N 0 0 0 0 0 0 -1.5367 5.0493 2.3966 C 0 0 0 0 0 0 -2.4793 5.8152 1.4742 C 0 0 0 0 0 0 -2.0145 6.9496 0.7723 C 0 0 0 0 0 0 -2.8800 7.6572 -0.0860 C 0 0 0 0 0 0 -4.2114 7.2269 -0.2408 C 0 0 0 0 0 0 -4.6872 6.1036 0.4607 C 0 0 0 0 0 0 -3.8204 5.3974 1.3180 C 0 0 0 0 0 0 -5.3301 8.1302 -1.3081 S 0 0 0 0 0 0 -4.7163 9.4187 -1.6551 O 0 0 0 0 0 0 -5.8617 7.2326 -2.3410 O 0 0 0 0 0 0 -6.6257 8.4972 -0.2714 N 0 0 0 0 0 0 -1.9184 2.7674 3.2956 C 0 0 2 0 0 0 -2.3826 3.3910 4.0593 H 0 0 0 0 0 0 -0.8133 1.9447 3.9684 C 0 0 0 0 0 0 -1.4067 0.5434 3.9953 C 0 0 0 0 0 0 -0.7995 -0.3970 4.5035 O 0 0 0 0 0 0 -2.6198 0.5035 3.4152 N 0 0 0 0 0 0 -2.9875 1.7226 2.9850 C 0 0 0 0 0 0 -4.0284 2.0175 2.3991 O 0 0 0 0 0 0 -3.4060 -0.6830 3.2545 C 0 0 0 0 0 0 -4.7856 -0.6852 3.5696 C 0 0 0 0 0 0 -5.5598 -1.8497 3.4040 C 0 0 0 0 0 0 -4.9697 -3.0424 2.9202 C 0 0 0 0 0 0 -3.5969 -3.0393 2.6094 C 0 0 0 0 0 0 -2.8204 -1.8768 2.7713 C 0 0 0 0 0 0 -5.6504 -4.2244 2.7281 O 0 0 0 0 0 0 -7.0408 -4.2506 3.0150 C 0 0 0 0 0 0 -0.3323 0.2930 -0.9949 H 0 0 0 0 0 0 0.7530 1.6507 -0.7066 H 0 0 0 0 0 0 -0.7399 1.8903 -1.6105 H 0 0 0 0 0 0 -2.0778 1.3517 0.4231 H 0 0 0 0 0 0 -0.5911 1.0681 1.3275 H 0 0 0 0 0 0 -1.8129 5.2964 3.4211 H 0 0 0 0 0 0 -0.5283 5.4527 2.2827 H 0 0 0 0 0 0 -0.9886 7.2734 0.8745 H 0 0 0 0 0 0 -2.5281 8.5209 -0.6315 H 0 0 0 0 0 0 -5.7130 5.7909 0.3284 H 0 0 0 0 0 0 -4.1929 4.5325 1.8464 H 0 0 0 0 0 0 -6.3391 9.2540 0.3447 H 0 0 0 0 0 0 -7.4147 8.7822 -0.8472 H 0 0 0 0 0 0 0.1247 1.9424 3.4132 H 0 0 0 0 0 0 -0.6106 2.2856 4.9838 H 0 0 0 0 0 0 -5.2695 0.2081 3.9378 H 0 0 0 0 0 0 -6.6080 -1.8002 3.6547 H 0 0 0 0 0 0 -3.1349 -3.9436 2.2413 H 0 0 0 0 0 0 -1.7699 -1.9184 2.5209 H 0 0 0 0 0 0 -7.2348 -4.0351 4.0665 H 0 0 0 0 0 0 -7.5897 -3.5427 2.3925 H 0 0 0 0 0 0 -7.4324 -5.2459 2.8053 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 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 38 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 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 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 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 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC00842632 > 17_R_5_23_19_18 > -2.68952 > 7.85473e-05 > 1 > 17_R_5_23_19_18 > 17_R_5_23_19_18 > ZINC00842632-44 $$$$ ZINC00842694 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1910 0.5285 -0.1275 C 0 0 0 0 0 0 -0.3324 1.2773 1.0976 C 0 0 0 0 0 0 0.2181 1.0722 2.1767 O 0 0 0 0 0 0 -1.3718 2.1443 0.9724 N 0 0 0 0 0 0 -2.0194 2.4339 -0.3167 C 0 0 0 0 0 0 -3.2351 1.5198 -0.5561 C 0 0 0 0 0 0 -3.8997 1.8094 -1.8871 C 0 0 0 0 0 0 -4.9780 2.7183 -1.9570 C 0 0 0 0 0 0 -5.5885 2.9942 -3.1969 C 0 0 0 0 0 0 -5.1154 2.3632 -4.3628 C 0 0 0 0 0 0 -4.0438 1.4517 -4.3011 C 0 0 0 0 0 0 -3.4343 1.1764 -3.0604 C 0 0 0 0 0 0 -5.9106 2.7111 -5.9286 S 0 0 0 0 0 0 -5.8292 4.1499 -6.2088 O 0 0 0 0 0 0 -5.4719 1.7133 -6.9129 O 0 0 0 0 0 0 -7.5436 2.3682 -5.6076 N 0 0 0 0 0 0 -1.9860 2.8409 2.1320 C 0 0 2 0 0 0 -2.8442 3.4337 1.8146 H 0 0 0 0 0 0 -1.0310 3.7412 2.9319 C 0 0 0 0 0 0 -1.1118 3.1597 4.3369 C 0 0 0 0 0 0 -0.4806 3.6536 5.2713 O 0 0 0 0 0 0 -1.9667 2.1236 4.4012 N 0 0 0 0 0 0 -2.5119 1.8770 3.1986 C 0 0 0 0 0 0 -3.3460 1.0122 2.9227 O 0 0 0 0 0 0 -2.2456 1.3732 5.5877 C 0 0 0 0 0 0 -1.1912 0.8958 6.4007 C 0 0 0 0 0 0 -1.4616 0.1587 7.5695 C 0 0 0 0 0 0 -2.7968 -0.1197 7.9507 C 0 0 0 0 0 0 -3.8446 0.3540 7.1385 C 0 0 0 0 0 0 -3.5781 1.0923 5.9701 C 0 0 0 0 0 0 -3.1517 -0.8318 9.0753 O 0 0 0 0 0 0 -2.1139 -1.3186 9.9132 C 0 0 0 0 0 0 0.9265 -0.2170 0.1764 H 0 0 0 0 0 0 0.6809 1.2141 -0.8184 H 0 0 0 0 0 0 -0.6110 0.0059 -0.6470 H 0 0 0 0 0 0 -2.3363 3.4775 -0.3444 H 0 0 0 0 0 0 -1.3185 2.3481 -1.1475 H 0 0 0 0 0 0 -2.9421 0.4696 -0.5280 H 0 0 0 0 0 0 -3.9692 1.6435 0.2417 H 0 0 0 0 0 0 -5.3415 3.2069 -1.0642 H 0 0 0 0 0 0 -6.4147 3.6871 -3.2680 H 0 0 0 0 0 0 -3.6950 0.9722 -5.2045 H 0 0 0 0 0 0 -2.6096 0.4792 -3.0152 H 0 0 0 0 0 0 -8.1015 2.7651 -6.3603 H 0 0 0 0 0 0 -7.6606 1.3583 -5.5710 H 0 0 0 0 0 0 -0.0004 3.7121 2.5785 H 0 0 0 0 0 0 -1.3621 4.7793 2.9412 H 0 0 0 0 0 0 -0.1619 1.0917 6.1345 H 0 0 0 0 0 0 -0.6229 -0.1815 8.1565 H 0 0 0 0 0 0 -4.8669 0.1455 7.4172 H 0 0 0 0 0 0 -4.4093 1.4360 5.3717 H 0 0 0 0 0 0 -2.5526 -1.8551 10.7543 H 0 0 0 0 0 0 -1.4652 -2.0151 9.3803 H 0 0 0 0 0 0 -1.5140 -0.5031 10.3193 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 17 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 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 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 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 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 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC00842694 > 17_R_4_23_19_18 > -9.52563 > 0.000117772 > 1 > 17_R_4_23_19_18 > 17_R_4_23_19_18 > ZINC00842694-45 $$$$ ZINC00882604 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9288 5.7559 -0.1658 C 0 0 0 0 0 0 2.4252 5.0990 1.0333 N 0 0 0 0 0 0 3.4898 5.4131 1.8055 C 0 0 0 0 0 0 3.6639 4.5576 2.8175 N 0 0 0 0 0 0 2.6442 3.6410 2.7211 N 0 0 0 0 0 0 1.9375 4.0059 1.6518 C 0 0 0 0 0 0 0.4982 3.1686 1.0681 S 0 0 0 0 0 0 0.3733 1.8739 2.3522 C 0 0 0 0 0 0 -0.8070 0.9172 2.1831 C 0 0 0 0 0 0 -1.0069 0.0387 3.0169 O 0 0 0 0 0 0 -1.5886 1.0774 1.1077 N 0 0 0 0 0 0 -2.7603 0.2672 0.7948 C 0 0 0 0 0 0 -2.3705 -1.0892 0.1847 C 0 0 0 0 0 0 -3.5886 -1.9144 -0.1825 C 0 0 0 0 0 0 -4.2167 -2.7159 0.7937 C 0 0 0 0 0 0 -5.3519 -3.4792 0.4585 C 0 0 0 0 0 0 -5.8629 -3.4436 -0.8534 C 0 0 0 0 0 0 -5.2382 -2.6440 -1.8302 C 0 0 0 0 0 0 -4.1030 -1.8801 -1.4958 C 0 0 0 0 0 0 4.3852 6.5476 1.5926 C 0 0 0 0 0 0 5.7801 6.3453 1.5716 C 0 0 0 0 0 0 6.6551 7.4292 1.3643 C 0 0 0 0 0 0 6.1459 8.7349 1.1814 C 0 0 0 0 0 0 4.7491 8.9349 1.2070 C 0 0 0 0 0 0 3.8742 7.8503 1.4129 C 0 0 0 0 0 0 6.9430 9.8028 0.9869 N 0 0 0 0 0 0 8.6574 9.9228 0.8870 S 0 0 0 0 0 0 9.1080 8.8367 0.0086 O 0 0 0 0 0 0 8.9188 11.3298 0.5639 O 0 0 0 0 0 0 9.2037 9.5980 2.5912 C 0 0 0 0 0 0 1.1300 6.4482 0.1000 H 0 0 0 0 0 0 2.7314 6.3017 -0.6618 H 0 0 0 0 0 0 1.5415 5.0167 -0.8672 H 0 0 0 0 0 0 0.2904 2.3456 3.3320 H 0 0 0 0 0 0 1.2898 1.2830 2.3591 H 0 0 0 0 0 0 -1.3453 1.8348 0.4849 H 0 0 0 0 0 0 -3.3579 0.1172 1.6964 H 0 0 0 0 0 0 -3.3873 0.8221 0.0964 H 0 0 0 0 0 0 -1.7545 -0.9427 -0.7031 H 0 0 0 0 0 0 -1.7617 -1.6591 0.8887 H 0 0 0 0 0 0 -3.8298 -2.7464 1.8028 H 0 0 0 0 0 0 -5.8299 -4.0923 1.2087 H 0 0 0 0 0 0 -6.7332 -4.0300 -1.1101 H 0 0 0 0 0 0 -5.6300 -2.6174 -2.8366 H 0 0 0 0 0 0 -3.6305 -1.2695 -2.2516 H 0 0 0 0 0 0 6.1803 5.3510 1.7128 H 0 0 0 0 0 0 7.7162 7.2324 1.3390 H 0 0 0 0 0 0 4.3339 9.9237 1.0752 H 0 0 0 0 0 0 2.8082 8.0217 1.4416 H 0 0 0 0 0 0 6.4846 10.6570 0.7120 H 0 0 0 0 0 0 8.9054 8.5958 2.8872 H 0 0 0 0 0 0 10.2884 9.6810 2.6195 H 0 0 0 0 0 0 8.7617 10.3383 3.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 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 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 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 45 1 0 0 0 20 25 2 0 0 0 20 21 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 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 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 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00882604 > -64.6331 > 0.000106411 > 1 > ZINC00882604-46 $$$$ ZINC00970330 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.5437 -3.3105 -5.3257 C 0 0 0 0 0 0 8.1811 -2.8472 -4.1594 C 0 0 0 0 0 0 7.6752 -1.7230 -3.4786 C 0 0 0 0 0 0 6.5251 -1.0562 -3.9519 C 0 0 0 0 0 0 5.8953 -1.5202 -5.1322 C 0 0 0 0 0 0 6.4027 -2.6448 -5.8118 C 0 0 0 0 0 0 6.0891 0.0768 -3.2164 N 0 0 0 0 0 0 4.9056 0.7145 -3.2284 C 0 0 0 0 0 0 3.9353 0.3445 -3.8878 O 0 0 0 0 0 0 4.7721 1.9372 -2.2777 C 0 0 0 0 0 0 5.9285 2.9506 -2.6079 C 0 0 0 0 0 0 5.8448 4.2722 -1.8251 C 0 0 0 0 0 0 4.5404 5.0058 -2.1488 C 0 0 0 0 0 0 3.3319 4.0983 -1.9007 C 0 0 0 0 0 0 3.4687 2.7449 -2.6296 C 0 0 0 0 0 0 4.7558 1.4243 -0.8579 N 0 0 0 0 0 0 3.4868 0.7950 -0.4152 C 0 0 0 0 0 0 2.6175 1.6275 0.4812 C 0 0 0 0 0 0 1.2766 1.6001 0.7459 C 0 0 0 0 0 0 1.0292 2.6263 1.6989 C 0 0 0 0 0 0 2.2390 3.2047 1.9529 C 0 0 0 0 0 0 3.2158 2.6065 1.2169 O 0 0 0 0 0 0 5.8875 1.1482 -0.1448 C 0 0 0 0 0 0 6.9849 1.0185 -0.6891 O 0 0 0 0 0 0 5.8470 0.9870 1.3884 C 0 0 0 0 0 0 6.3953 2.2286 2.0291 C 0 0 0 0 0 0 5.7794 3.4135 1.9683 N 0 0 0 0 0 0 4.8980 3.6174 1.5122 H 0 0 0 0 0 0 6.4909 4.3299 2.6579 N 0 0 0 0 0 0 7.5030 3.6001 3.1039 C 0 0 0 0 0 0 7.5059 2.2853 2.7611 N 0 0 0 0 0 0 8.5167 4.1313 3.8837 N 0 0 0 0 0 0 7.9315 -4.1725 -5.8494 H 0 0 0 0 0 0 9.0597 -3.3533 -3.7867 H 0 0 0 0 0 0 8.1774 -1.3790 -2.5853 H 0 0 0 0 0 0 5.0264 -1.0256 -5.5395 H 0 0 0 0 0 0 5.9148 -2.9937 -6.7102 H 0 0 0 0 0 0 6.7397 0.4297 -2.5209 H 0 0 0 0 0 0 6.9268 2.5337 -2.4939 H 0 0 0 0 0 0 5.8837 3.1924 -3.6718 H 0 0 0 0 0 0 6.6934 4.9073 -2.0827 H 0 0 0 0 0 0 5.9208 4.0875 -0.7544 H 0 0 0 0 0 0 4.5494 5.3251 -3.1921 H 0 0 0 0 0 0 4.4596 5.9142 -1.5501 H 0 0 0 0 0 0 2.4235 4.6022 -2.2332 H 0 0 0 0 0 0 3.2122 3.9492 -0.8321 H 0 0 0 0 0 0 3.4680 2.9540 -3.7014 H 0 0 0 0 0 0 2.5575 2.1678 -2.4831 H 0 0 0 0 0 0 2.8990 0.4588 -1.2682 H 0 0 0 0 0 0 3.6986 -0.1488 0.0902 H 0 0 0 0 0 0 0.5579 0.9232 0.3056 H 0 0 0 0 0 0 0.0849 2.9047 2.1450 H 0 0 0 0 0 0 2.5621 4.0108 2.5979 H 0 0 0 0 0 0 6.4797 0.1426 1.6632 H 0 0 0 0 0 0 4.8630 0.7761 1.7987 H 0 0 0 0 0 0 9.3525 3.5787 3.9799 H 0 0 0 0 0 0 8.5967 5.1342 3.9082 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 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 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 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 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 2 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 23 24 2 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 31 2 0 0 0 26 27 1 0 0 0 27 28 1 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 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00970330 > -25.6283 > 9.85136e-05 > 1 > ZINC00970330-47 $$$$ ZINC00970331 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5283 1.1225 -0.0155 C 0 0 0 0 0 0 -1.4047 0.1096 0.1239 C 0 0 0 0 0 0 -1.7334 -1.2447 0.3453 C 0 0 0 0 0 0 -0.7214 -2.2128 0.4737 C 0 0 0 0 0 0 0.6278 -1.8310 0.3748 C 0 0 0 0 0 0 0.9649 -0.4828 0.1538 C 0 0 0 0 0 0 -0.0450 0.5037 0.0380 C 0 0 0 0 0 0 0.2446 1.8768 -0.1994 N 0 0 0 0 0 0 1.3727 2.5716 0.0388 C 0 0 0 0 0 0 2.3835 2.0869 0.5437 O 0 0 0 0 0 0 1.3316 4.0875 -0.2924 C 0 0 0 0 0 0 1.1428 4.2489 -1.8436 C 0 0 0 0 0 0 1.1871 5.7106 -2.3364 C 0 0 0 0 0 0 2.4972 6.3992 -1.9366 C 0 0 0 0 0 0 2.7688 6.2423 -0.4355 C 0 0 0 0 0 0 2.7252 4.7575 -0.0255 C 0 0 0 0 0 0 0.2684 4.7317 0.5530 N 0 0 0 0 0 0 0.5852 4.8462 2.0022 C 0 0 0 0 0 0 -0.5007 4.3960 2.9377 C 0 0 0 0 0 0 -1.0927 3.1848 3.1681 C 0 0 0 0 0 0 -2.0788 3.4060 4.1685 C 0 0 0 0 0 0 -2.0112 4.7348 4.4778 C 0 0 0 0 0 0 -1.0538 5.3525 3.7336 O 0 0 0 0 0 0 -1.0188 4.8854 0.1463 C 0 0 0 0 0 0 -1.5608 4.1332 -0.6670 O 0 0 0 0 0 0 -1.8069 6.1084 0.6275 C 0 0 0 0 0 0 -1.7973 7.1339 -0.3945 N 0 0 0 0 0 0 -2.3803 7.2030 -1.5975 C 0 0 0 0 0 0 -2.1020 8.3393 -2.2074 N 0 0 0 0 0 0 -1.2841 8.9949 -1.3029 N 0 0 0 0 0 0 -1.1002 8.2848 -0.2250 N 0 0 0 0 0 0 -3.1541 6.1823 -2.1127 N 0 0 0 0 0 0 -2.5069 1.5807 -1.0045 H 0 0 0 0 0 0 -3.5048 0.6554 0.1130 H 0 0 0 0 0 0 -2.4351 1.9061 0.7363 H 0 0 0 0 0 0 -2.7668 -1.5517 0.4164 H 0 0 0 0 0 0 -0.9796 -3.2483 0.6425 H 0 0 0 0 0 0 1.4086 -2.5720 0.4648 H 0 0 0 0 0 0 2.0112 -0.2312 0.0682 H 0 0 0 0 0 0 -0.5297 2.4364 -0.5372 H 0 0 0 0 0 0 1.9449 3.7060 -2.3480 H 0 0 0 0 0 0 0.2406 3.7664 -2.2159 H 0 0 0 0 0 0 0.3468 6.2765 -1.9417 H 0 0 0 0 0 0 1.0785 5.7376 -3.4214 H 0 0 0 0 0 0 2.4617 7.4563 -2.2045 H 0 0 0 0 0 0 3.3235 5.9666 -2.5029 H 0 0 0 0 0 0 2.0422 6.8206 0.1364 H 0 0 0 0 0 0 3.7469 6.6623 -0.1975 H 0 0 0 0 0 0 3.0632 4.6572 1.0040 H 0 0 0 0 0 0 3.4911 4.2272 -0.5953 H 0 0 0 0 0 0 1.4577 4.2553 2.2728 H 0 0 0 0 0 0 0.8541 5.8817 2.2152 H 0 0 0 0 0 0 -0.8418 2.2525 2.6799 H 0 0 0 0 0 0 -2.7472 2.6823 4.6129 H 0 0 0 0 0 0 -2.5412 5.3723 5.1717 H 0 0 0 0 0 0 -2.8399 5.8234 0.8257 H 0 0 0 0 0 0 -1.4103 6.5371 1.5451 H 0 0 0 0 0 0 -2.9985 5.2476 -1.7539 H 0 0 0 0 0 0 -3.3933 6.2473 -3.0899 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 39 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 M END > ZINC00970331 > -28.3451 > 8.42486e-05 > 1 > ZINC00970331-48 $$$$ ZINC00973902 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.6513 -1.1309 -3.4232 C 0 0 0 0 0 0 -3.1644 0.3338 -3.4519 C 0 0 0 0 0 0 -3.9119 1.3898 -2.5614 C 0 0 1 0 0 0 -3.1693 2.7363 -2.7747 C 0 0 0 0 0 0 -5.3569 1.4815 -3.1341 C 0 0 0 0 0 0 -5.6226 2.3369 -3.9756 O 0 0 0 0 0 0 -6.2525 0.5937 -2.6581 N 0 0 0 0 0 0 -7.6338 0.4459 -2.9534 C 0 0 0 0 0 0 -8.4242 1.4472 -3.5652 C 0 0 0 0 0 0 -9.7945 1.2275 -3.8054 C 0 0 0 0 0 0 -10.4040 0.0052 -3.4314 C 0 0 0 0 0 0 -9.6143 -0.9822 -2.8124 C 0 0 0 0 0 0 -8.2447 -0.7661 -2.5722 C 0 0 0 0 0 0 -11.7344 -0.2921 -3.6282 O 0 0 0 0 0 0 -12.5495 0.6790 -4.2678 C 0 0 0 0 0 0 -3.9390 1.1257 -1.0792 N 0 0 0 0 0 0 -4.8203 2.0299 -0.2862 C 0 0 0 0 0 0 -4.1566 2.7182 0.8714 C 0 0 0 0 0 0 -2.9864 3.4120 1.0147 C 0 0 0 0 0 0 -2.9179 3.8044 2.3800 C 0 0 0 0 0 0 -4.0523 3.3224 2.9682 C 0 0 0 0 0 0 -4.8159 2.6551 2.0612 O 0 0 0 0 0 0 -3.0557 0.3260 -0.4196 C 0 0 0 0 0 0 -1.9401 0.0293 -0.8434 O 0 0 0 0 0 0 -3.5279 -0.4017 0.8432 C 0 0 0 0 0 0 -4.3218 -1.5408 0.4429 N 0 0 0 0 0 0 -3.9676 -2.7565 0.0145 C 0 0 0 0 0 0 -5.0227 -3.4816 -0.3053 N 0 0 0 0 0 0 -6.0851 -2.6295 -0.0574 N 0 0 0 0 0 0 -5.6750 -1.4709 0.3754 N 0 0 0 0 0 0 -2.6487 -3.1455 -0.1111 N 0 0 0 0 0 0 -3.0016 -1.7516 -4.0408 H 0 0 0 0 0 0 -3.6364 -1.5574 -2.4251 H 0 0 0 0 0 0 -4.6584 -1.2416 -3.8248 H 0 0 0 0 0 0 -3.2265 0.6609 -4.4921 H 0 0 0 0 0 0 -2.0940 0.3546 -3.2484 H 0 0 0 0 0 0 -2.1673 2.7072 -2.3456 H 0 0 0 0 0 0 -3.0558 2.9675 -3.8350 H 0 0 0 0 0 0 -3.6931 3.5817 -2.3287 H 0 0 0 0 0 0 -5.8717 -0.1092 -2.0443 H 0 0 0 0 0 0 -8.0061 2.3987 -3.8564 H 0 0 0 0 0 0 -10.3560 2.0184 -4.2776 H 0 0 0 0 0 0 -10.0671 -1.9178 -2.5185 H 0 0 0 0 0 0 -7.6713 -1.5475 -2.0948 H 0 0 0 0 0 0 -12.1901 0.9014 -5.2734 H 0 0 0 0 0 0 -13.5646 0.2928 -4.3589 H 0 0 0 0 0 0 -12.5989 1.6018 -3.6883 H 0 0 0 0 0 0 -5.2708 2.8146 -0.8929 H 0 0 0 0 0 0 -5.6665 1.4453 0.0785 H 0 0 0 0 0 0 -2.2673 3.6122 0.2326 H 0 0 0 0 0 0 -2.1391 4.3713 2.8699 H 0 0 0 0 0 0 -4.4543 3.3629 3.9710 H 0 0 0 0 0 0 -4.1059 0.2138 1.5274 H 0 0 0 0 0 0 -2.6650 -0.7586 1.4054 H 0 0 0 0 0 0 -2.4551 -4.0188 -0.5772 H 0 0 0 0 0 0 -1.9125 -2.4524 -0.1272 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 5 1 0 0 0 3 16 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 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 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 2 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 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 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00973902 > 3_S_16_5_2_4 > -26.1219 > 6.73083e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00973902-49 $$$$ ZINC00973903 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.4467 -1.5459 -2.9708 C 0 0 0 0 0 0 -1.6164 -0.0651 -3.3655 C 0 0 0 0 0 0 -0.3657 0.8776 -3.2211 C 0 0 2 0 0 0 -0.8950 2.3472 -3.2835 C 0 0 0 0 0 0 0.5431 0.6806 -4.4785 C 0 0 0 0 0 0 0.5978 -0.4105 -5.0399 O 0 0 0 0 0 0 1.2925 1.7357 -4.8548 N 0 0 0 0 0 0 2.2313 1.8567 -5.9154 C 0 0 0 0 0 0 2.2924 0.9772 -7.0223 C 0 0 0 0 0 0 3.2455 1.1745 -8.0401 C 0 0 0 0 0 0 4.1525 2.2599 -7.9761 C 0 0 0 0 0 0 4.0786 3.1386 -6.8790 C 0 0 0 0 0 0 3.1271 2.9442 -5.8602 C 0 0 0 0 0 0 5.1146 2.5265 -8.9248 O 0 0 0 0 0 0 5.2158 1.6521 -10.0394 C 0 0 0 0 0 0 0.3654 0.6553 -1.9101 N 0 0 0 0 0 0 1.7377 0.0700 -1.9262 C 0 0 0 0 0 0 1.7426 -1.4252 -1.8680 C 0 0 0 0 0 0 2.0563 -2.3936 -2.7804 C 0 0 0 0 0 0 1.8580 -3.6416 -2.1281 C 0 0 0 0 0 0 1.4412 -3.3427 -0.8626 C 0 0 0 0 0 0 1.3684 -1.9953 -0.6892 O 0 0 0 0 0 0 -0.2661 0.8431 -0.7096 C 0 0 0 0 0 0 -1.4716 1.0822 -0.6317 O 0 0 0 0 0 0 0.5402 0.8263 0.6062 C 0 0 0 0 0 0 -0.2228 1.2499 1.7705 N 0 0 0 0 0 0 -1.3001 0.7365 2.3802 C 0 0 0 0 0 0 -1.6042 1.4048 3.4772 N 0 0 0 0 0 0 -0.6420 2.3983 3.5224 N 0 0 0 0 0 0 0.1855 2.3059 2.5192 N 0 0 0 0 0 0 -1.9804 -0.3664 1.9033 N 0 0 0 0 0 0 -1.1932 -1.6638 -1.9182 H 0 0 0 0 0 0 -2.3752 -2.0915 -3.1383 H 0 0 0 0 0 0 -0.6766 -2.0424 -3.5595 H 0 0 0 0 0 0 -2.4569 0.3278 -2.7940 H 0 0 0 0 0 0 -1.9706 -0.0347 -4.3977 H 0 0 0 0 0 0 -0.1384 3.0721 -2.9818 H 0 0 0 0 0 0 -1.2352 2.6135 -4.2864 H 0 0 0 0 0 0 -1.7560 2.5123 -2.6362 H 0 0 0 0 0 0 1.1800 2.5532 -4.2781 H 0 0 0 0 0 0 1.6126 0.1446 -7.1220 H 0 0 0 0 0 0 3.2555 0.4765 -8.8628 H 0 0 0 0 0 0 4.7629 3.9725 -6.8221 H 0 0 0 0 0 0 3.1010 3.6398 -5.0346 H 0 0 0 0 0 0 4.2966 1.6471 -10.6268 H 0 0 0 0 0 0 6.0209 1.9915 -10.6910 H 0 0 0 0 0 0 5.4517 0.6338 -9.7273 H 0 0 0 0 0 0 2.3475 0.3952 -2.7653 H 0 0 0 0 0 0 2.3448 0.4369 -1.1023 H 0 0 0 0 0 0 2.3727 -2.2220 -3.8003 H 0 0 0 0 0 0 1.9975 -4.6325 -2.5357 H 0 0 0 0 0 0 1.1650 -3.9371 -0.0031 H 0 0 0 0 0 0 0.9098 -0.1737 0.8183 H 0 0 0 0 0 0 1.3987 1.4913 0.5180 H 0 0 0 0 0 0 -2.0120 -0.4159 0.8933 H 0 0 0 0 0 0 -2.8744 -0.5083 2.3464 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 5 1 0 0 0 3 16 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 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 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 2 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 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 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00973903 > 3_R_16_5_2_4 > -15.293 > 9.41905e-05 > 1 > 3_R_16_5_2_4 > 3_R_16_5_2_4 > ZINC00973903-50 $$$$ ZINC00974317 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.5390 1.1185 0.0597 C 0 0 0 0 0 0 -1.4047 0.1221 0.2268 C 0 0 0 0 0 0 -1.7185 -1.2261 0.5012 C 0 0 0 0 0 0 -0.6961 -2.1793 0.6566 C 0 0 0 0 0 0 0.6485 -1.7888 0.5317 C 0 0 0 0 0 0 0.9706 -0.4466 0.2578 C 0 0 0 0 0 0 -0.0498 0.5255 0.1145 C 0 0 0 0 0 0 0.2254 1.8912 -0.1769 N 0 0 0 0 0 0 1.3470 2.6055 0.0322 C 0 0 0 0 0 0 2.3631 2.1493 0.5532 O 0 0 0 0 0 0 1.2924 4.1069 -0.3584 C 0 0 0 0 0 0 1.1118 4.2066 -1.9156 C 0 0 0 0 0 0 1.1433 5.6496 -2.4623 C 0 0 0 0 0 0 2.4472 6.3628 -2.0854 C 0 0 0 0 0 0 2.7123 6.2678 -0.5779 C 0 0 0 0 0 0 2.6780 4.8002 -0.1087 C 0 0 0 0 0 0 0.2166 4.7733 0.4530 N 0 0 0 0 0 0 0.5242 4.9577 1.8967 C 0 0 0 0 0 0 -0.5692 4.5594 2.8468 C 0 0 0 0 0 0 -1.1526 3.3600 3.1493 C 0 0 0 0 0 0 -2.1549 3.6368 4.1193 C 0 0 0 0 0 0 -2.1051 4.9840 4.3394 C 0 0 0 0 0 0 -1.1434 5.5610 3.5687 O 0 0 0 0 0 0 -1.0701 4.8936 0.0325 C 0 0 0 0 0 0 -1.5984 4.0947 -0.7462 O 0 0 0 0 0 0 -1.8812 6.1269 0.4638 C 0 0 0 0 0 0 -1.9962 7.0570 -0.7049 C 0 0 0 0 0 0 -2.6254 6.7347 -1.8405 N 0 0 0 0 0 0 -3.0535 5.8470 -2.0703 H 0 0 0 0 0 0 -2.5531 7.7723 -2.7021 N 0 0 0 0 0 0 -1.8878 8.6688 -1.9886 C 0 0 0 0 0 0 -1.5021 8.2924 -0.7408 N 0 0 0 0 0 0 -1.5747 9.9259 -2.4776 N 0 0 0 0 0 0 -2.5348 1.5334 -0.9485 H 0 0 0 0 0 0 -3.5096 0.6495 0.2220 H 0 0 0 0 0 0 -2.4424 1.9350 0.7751 H 0 0 0 0 0 0 -2.7482 -1.5398 0.5925 H 0 0 0 0 0 0 -0.9429 -3.2102 0.8659 H 0 0 0 0 0 0 1.4373 -2.5185 0.6423 H 0 0 0 0 0 0 2.0135 -0.1881 0.1536 H 0 0 0 0 0 0 -0.5550 2.4309 -0.5340 H 0 0 0 0 0 0 1.9221 3.6532 -2.3947 H 0 0 0 0 0 0 0.2163 3.7014 -2.2736 H 0 0 0 0 0 0 0.2964 6.2223 -2.0898 H 0 0 0 0 0 0 1.0362 5.6351 -3.5476 H 0 0 0 0 0 0 2.4058 7.4079 -2.3955 H 0 0 0 0 0 0 3.2788 5.9131 -2.6302 H 0 0 0 0 0 0 1.9772 6.8616 -0.0333 H 0 0 0 0 0 0 3.6854 6.7051 -0.3512 H 0 0 0 0 0 0 3.0080 4.7441 0.9268 H 0 0 0 0 0 0 3.4529 4.2546 -0.6512 H 0 0 0 0 0 0 1.3925 4.3763 2.1999 H 0 0 0 0 0 0 0.7966 6.0011 2.0604 H 0 0 0 0 0 0 -0.8860 2.4005 2.7265 H 0 0 0 0 0 0 -2.8227 2.9373 4.6016 H 0 0 0 0 0 0 -2.6517 5.6612 4.9809 H 0 0 0 0 0 0 -2.8744 5.8220 0.7926 H 0 0 0 0 0 0 -1.4160 6.6682 1.2855 H 0 0 0 0 0 0 -1.6969 10.0889 -3.4634 H 0 0 0 0 0 0 -0.9013 10.4734 -1.9680 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 40 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 M END > ZINC00974317 > -38.0272 > 8.79983e-05 > 1 > ZINC00974317-51 $$$$ ZINC00975901 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.7784 -2.4288 12.0079 C 0 0 0 0 0 0 -3.0688 -1.5508 10.9974 C 0 0 0 0 0 0 -2.1743 -0.5534 11.4333 C 0 0 0 0 0 0 -1.5131 0.2567 10.4919 C 0 0 0 0 0 0 -1.7433 0.0765 9.1147 C 0 0 0 0 0 0 -2.6473 -0.9165 8.6652 C 0 0 0 0 0 0 -3.2969 -1.7321 9.6177 C 0 0 0 0 0 0 -2.9181 -1.1796 7.2934 N 0 0 0 0 0 0 -2.7175 -0.3900 6.2254 C 0 0 0 0 0 0 -2.2813 0.7553 6.2804 O 0 0 0 0 0 0 -3.0545 -1.0128 5.0837 N 0 0 0 0 0 0 -3.0206 -0.5073 3.7557 C 0 0 0 0 0 0 -3.0994 0.8732 3.4418 C 0 0 0 0 0 0 -3.0738 1.2995 2.0990 C 0 0 0 0 0 0 -2.9787 0.3490 1.0664 C 0 0 0 0 0 0 -2.9234 -1.0254 1.3639 C 0 0 0 0 0 0 -2.9469 -1.4509 2.7067 C 0 0 0 0 0 0 -2.9194 0.9028 -0.6382 S 0 0 0 0 0 0 -3.7874 2.0812 -0.7864 O 0 0 0 0 0 0 -3.0456 -0.2425 -1.5529 O 0 0 0 0 0 0 -1.3211 1.5198 -0.8522 N 0 0 0 0 0 0 -0.1294 1.0427 -0.4539 C 0 0 0 0 0 0 1.0388 1.7344 -0.7980 C 0 0 0 0 0 0 2.2459 1.1951 -0.3432 C 0 0 0 0 0 0 2.2851 0.0710 0.3919 N 0 0 0 0 0 0 1.1173 -0.5032 0.6634 C 0 0 0 0 0 0 -0.0753 -0.0760 0.2796 N 0 0 0 0 0 0 1.0892 -1.6331 1.4048 O 0 0 0 0 0 0 2.3228 -2.1601 1.8796 C 0 0 0 0 0 0 3.4261 1.8348 -0.6545 O 0 0 0 0 0 0 4.6380 1.2653 -0.1725 C 0 0 0 0 0 0 -3.2086 -3.3425 12.1786 H 0 0 0 0 0 0 -3.8927 -1.9126 12.9616 H 0 0 0 0 0 0 -4.7728 -2.7032 11.6548 H 0 0 0 0 0 0 -1.9891 -0.4060 12.4878 H 0 0 0 0 0 0 -0.8242 1.0195 10.8240 H 0 0 0 0 0 0 -1.2086 0.7094 8.4220 H 0 0 0 0 0 0 -3.9831 -2.5013 9.2950 H 0 0 0 0 0 0 -3.3664 -2.0608 7.1194 H 0 0 0 0 0 0 -3.3011 -1.9833 5.1597 H 0 0 0 0 0 0 -3.1815 1.6227 4.2155 H 0 0 0 0 0 0 -3.1259 2.3502 1.8548 H 0 0 0 0 0 0 -2.8407 -1.7406 0.5585 H 0 0 0 0 0 0 -2.8898 -2.5084 2.9181 H 0 0 0 0 0 0 -1.3000 2.3551 -1.4072 H 0 0 0 0 0 0 1.0351 2.6397 -1.3849 H 0 0 0 0 0 0 2.1314 -3.0627 2.4589 H 0 0 0 0 0 0 2.9847 -2.4279 1.0547 H 0 0 0 0 0 0 2.8343 -1.4493 2.5304 H 0 0 0 0 0 0 4.6525 1.2267 0.9177 H 0 0 0 0 0 0 4.7876 0.2587 -0.5656 H 0 0 0 0 0 0 5.4802 1.8769 -0.4949 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 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 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 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 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 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 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 M END > ZINC00975901 > -137.269 > 8.54945e-05 > 1 > ZINC00975901-52 $$$$ ZINC00977950 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.7712 2.9232 4.6092 C 0 0 0 0 0 0 -1.8987 2.5473 3.5547 O 0 0 0 0 0 0 -1.3488 3.5299 2.7604 C 0 0 0 0 0 0 -1.6162 4.9103 2.9252 C 0 0 0 0 0 0 -1.0132 5.8608 2.0711 C 0 0 0 0 0 0 -0.1445 5.4445 1.0404 C 0 0 0 0 0 0 0.1158 4.0711 0.8844 C 0 0 0 0 0 0 -0.4756 3.1068 1.7331 C 0 0 0 0 0 0 -0.2510 1.7501 1.6191 O 0 0 0 0 0 0 0.6214 1.2893 0.5988 C 0 0 0 0 0 0 0.4318 6.3301 0.2151 N 0 0 0 0 0 0 0.1589 7.6165 0.3877 C 0 0 0 0 0 0 -0.6340 8.1108 1.3290 N 0 0 0 0 0 0 -1.2242 7.2470 2.1694 C 0 0 0 0 0 0 -2.0276 7.7751 3.1157 N 0 0 0 0 0 0 -1.8757 9.1344 3.4356 N 0 0 0 0 0 0 -2.6496 9.7922 4.2948 C 0 0 0 0 0 0 -2.4083 10.9085 4.7135 O 0 0 0 0 0 0 -3.7265 9.1196 4.6576 N 0 0 0 0 0 0 0.7728 8.5256 -0.4791 N 0 0 0 0 0 0 1.8144 8.0868 -1.4232 C 0 0 0 0 0 0 1.9805 9.0141 -2.6357 C 0 0 0 0 0 0 2.1309 10.3951 -2.1812 N 0 0 0 0 0 0 0.9152 10.8463 -1.5061 C 0 0 0 0 0 0 0.6469 9.9789 -0.2616 C 0 0 0 0 0 0 3.2437 11.1638 -2.2646 C 0 0 0 0 0 0 3.2255 12.3690 -2.0118 O 0 0 0 0 0 0 4.5317 10.5531 -2.6792 C 0 0 0 0 0 0 5.5633 11.0942 -3.3985 C 0 0 0 0 0 0 6.5843 10.1052 -3.4661 C 0 0 0 0 0 0 6.1148 9.0346 -2.7608 C 0 0 0 0 0 0 4.8747 9.2954 -2.2642 O 0 0 0 0 0 0 -2.2679 3.5627 5.3355 H 0 0 0 0 0 0 -3.6598 3.4299 4.2306 H 0 0 0 0 0 0 -3.1031 2.0279 5.1349 H 0 0 0 0 0 0 -2.2857 5.2433 3.6991 H 0 0 0 0 0 0 0.7845 3.7922 0.0884 H 0 0 0 0 0 0 0.6890 0.2026 0.6480 H 0 0 0 0 0 0 1.6286 1.6883 0.7255 H 0 0 0 0 0 0 0.2489 1.5518 -0.3923 H 0 0 0 0 0 0 -2.2131 7.1792 3.9065 H 0 0 0 0 0 0 -1.0749 9.5747 2.9944 H 0 0 0 0 0 0 -3.9638 8.3079 4.1193 H 0 0 0 0 0 0 -4.3709 9.5871 5.2723 H 0 0 0 0 0 0 2.7559 8.0129 -0.8776 H 0 0 0 0 0 0 1.5988 7.0859 -1.7985 H 0 0 0 0 0 0 1.0878 8.9495 -3.2594 H 0 0 0 0 0 0 2.7889 8.6741 -3.2814 H 0 0 0 0 0 0 0.0766 10.7685 -2.1990 H 0 0 0 0 0 0 0.9555 11.8970 -1.2132 H 0 0 0 0 0 0 -0.3492 10.2277 0.1071 H 0 0 0 0 0 0 1.3424 10.2547 0.5320 H 0 0 0 0 0 0 5.5715 12.0900 -3.8183 H 0 0 0 0 0 0 7.5448 10.1741 -3.9563 H 0 0 0 0 0 0 6.5164 8.0612 -2.5166 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 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 37 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 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 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 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 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 26 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 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 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 M END > ZINC00977950 > -174.609 > 5.19292e-05 > 1 > ZINC00977950-53 $$$$ ZINC00978047 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9497 3.7490 5.4708 C 0 0 0 0 0 0 -2.5132 2.7588 4.6250 O 0 0 0 0 0 0 -1.8816 2.4744 3.4315 C 0 0 0 0 0 0 -0.7011 3.1267 2.9949 C 0 0 0 0 0 0 -0.1084 2.7891 1.7647 C 0 0 0 0 0 0 -0.6857 1.7944 0.9540 C 0 0 0 0 0 0 -1.8588 1.1414 1.3808 C 0 0 0 0 0 0 -2.4649 1.4748 2.6182 C 0 0 0 0 0 0 -3.6139 0.8740 3.0905 O 0 0 0 0 0 0 -4.2240 -0.1352 2.3006 C 0 0 0 0 0 0 -0.0579 1.4290 -0.3771 C 0 0 0 0 0 0 -0.7328 2.1617 -1.5484 C 0 0 0 0 0 0 -0.1203 1.8195 -2.8268 N 0 0 0 0 0 0 -0.3607 0.6927 -3.5060 C 0 0 0 0 0 0 -1.1150 -0.1852 -3.0968 O 0 0 0 0 0 0 0.3332 0.5306 -4.8566 C 0 0 0 0 0 0 -0.4272 1.1890 -5.9143 N 0 0 0 0 0 0 -1.4854 0.5845 -6.5852 C 0 0 0 0 0 0 -2.1116 -0.6721 -6.4809 C 0 0 0 0 0 0 -3.1790 -0.9833 -7.3468 C 0 0 0 0 0 0 -3.6092 -0.0417 -8.3051 C 0 0 0 0 0 0 -2.9796 1.2179 -8.3978 C 0 0 0 0 0 0 -1.9129 1.5465 -7.5356 C 0 0 0 0 0 0 -1.1676 2.6987 -7.4392 N 0 0 0 0 0 0 -0.3074 2.4486 -6.4411 C 0 0 0 0 0 0 0.6503 3.5053 -6.0160 C 0 0 0 0 0 0 0.9300 4.7744 -6.6198 C 0 0 0 0 0 0 1.8350 5.4223 -5.9354 N 0 0 0 0 0 0 2.1578 4.5643 -4.8750 O 0 0 0 0 0 0 1.4086 3.3798 -4.9508 N 0 0 0 0 0 0 0.3672 5.3328 -7.7741 N 0 0 0 0 0 0 -0.9429 3.4757 5.7892 H 0 0 0 0 0 0 -1.9246 4.7237 4.9819 H 0 0 0 0 0 0 -2.5629 3.8461 6.3666 H 0 0 0 0 0 0 -0.2288 3.8936 3.5881 H 0 0 0 0 0 0 0.7905 3.2989 1.4491 H 0 0 0 0 0 0 -2.2804 0.3844 0.7373 H 0 0 0 0 0 0 -4.5409 0.2534 1.3319 H 0 0 0 0 0 0 -3.5547 -0.9833 2.1505 H 0 0 0 0 0 0 -5.1121 -0.5039 2.8135 H 0 0 0 0 0 0 -0.1333 0.3487 -0.5123 H 0 0 0 0 0 0 1.0078 1.6595 -0.3501 H 0 0 0 0 0 0 -1.7992 1.9277 -1.5763 H 0 0 0 0 0 0 -0.6566 3.2400 -1.4057 H 0 0 0 0 0 0 0.5128 2.4921 -3.2395 H 0 0 0 0 0 0 1.3640 0.8782 -4.8304 H 0 0 0 0 0 0 0.3973 -0.5336 -5.0867 H 0 0 0 0 0 0 -1.7884 -1.3822 -5.7332 H 0 0 0 0 0 0 -3.6726 -1.9437 -7.2732 H 0 0 0 0 0 0 -4.4296 -0.2849 -8.9669 H 0 0 0 0 0 0 -3.3113 1.9422 -9.1254 H 0 0 0 0 0 0 -0.4111 4.8568 -8.2166 H 0 0 0 0 0 0 0.5463 6.2912 -8.0299 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 11 1 0 0 0 7 8 1 0 0 0 7 37 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 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 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 16 47 1 0 0 0 17 25 1 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 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 25 26 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00978047 > 26.9332 > 9.95681e-05 > 1 > ZINC00978047-54 $$$$ ZINC00978047 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.0857 4.3137 5.2655 C 0 0 0 0 0 0 -2.4811 3.0687 4.7104 O 0 0 0 0 0 0 -1.8739 2.6418 3.5475 C 0 0 0 0 0 0 -0.8988 3.3969 2.8495 C 0 0 0 0 0 0 -0.3209 2.9020 1.6665 C 0 0 0 0 0 0 -0.7080 1.6455 1.1639 C 0 0 0 0 0 0 -1.6767 0.8883 1.8529 C 0 0 0 0 0 0 -2.2651 1.3786 3.0460 C 0 0 0 0 0 0 -3.2192 0.6889 3.7654 O 0 0 0 0 0 0 -3.5943 -0.6085 3.3304 C 0 0 0 0 0 0 -0.0937 1.1144 -0.1165 C 0 0 0 0 0 0 -0.9340 1.4830 -1.3475 C 0 0 0 0 0 0 -0.3292 0.9730 -2.5728 N 0 0 0 0 0 0 -0.8486 1.1743 -3.7859 C 0 0 0 0 0 0 -1.8896 1.8031 -3.9726 O 0 0 0 0 0 0 -0.0752 0.6112 -4.9837 C 0 0 0 0 0 0 -0.5090 1.2718 -6.2323 N 0 0 0 0 0 0 -1.4822 0.6561 -7.0270 C 0 0 0 0 0 0 -2.1380 -0.5715 -6.9391 C 0 0 0 0 0 0 -3.0845 -0.8684 -7.9439 C 0 0 0 0 0 0 -3.3523 0.0387 -8.9913 C 0 0 0 0 0 0 -2.6897 1.2842 -9.0714 C 0 0 0 0 0 0 -1.7632 1.5674 -8.0689 C 0 0 0 0 0 0 -0.2298 2.5270 -6.7077 C 0 0 0 0 0 0 0.6705 3.5589 -6.1635 C 0 0 0 0 0 0 0.8238 4.9040 -6.6055 C 0 0 0 0 0 0 1.7511 5.5096 -5.9182 N 0 0 0 0 0 0 2.1875 4.5456 -4.9936 O 0 0 0 0 0 0 1.4941 3.3354 -5.1701 N 0 0 0 0 0 0 0.1283 5.5439 -7.6446 N 0 0 0 0 0 0 -1.0249 4.3188 5.5194 H 0 0 0 0 0 0 -2.3011 5.1395 4.5862 H 0 0 0 0 0 0 -2.6445 4.4898 6.1845 H 0 0 0 0 0 0 -0.5767 4.3638 3.2031 H 0 0 0 0 0 0 0.4194 3.4956 1.1498 H 0 0 0 0 0 0 -1.9605 -0.0703 1.4483 H 0 0 0 0 0 0 -4.0543 -0.5796 2.3419 H 0 0 0 0 0 0 -2.7403 -1.2868 3.3152 H 0 0 0 0 0 0 -4.3287 -1.0196 4.0230 H 0 0 0 0 0 0 0.0072 0.0311 -0.0349 H 0 0 0 0 0 0 0.9176 1.5120 -0.2146 H 0 0 0 0 0 0 -1.9438 1.0804 -1.2464 H 0 0 0 0 0 0 -1.0342 2.5681 -1.4178 H 0 0 0 0 0 0 0.5409 0.4693 -2.4925 H 0 0 0 0 0 0 0.9954 0.7742 -4.8586 H 0 0 0 0 0 0 -0.2158 -0.4664 -5.0508 H 0 0 0 0 0 0 -1.9544 -1.2714 -6.1368 H 0 0 0 0 0 0 -3.6192 -1.8113 -7.9055 H 0 0 0 0 0 0 -4.0886 -0.2266 -9.7422 H 0 0 0 0 0 0 -2.9120 1.9764 -9.8722 H 0 0 0 0 0 0 -0.6182 6.1038 -7.2480 H 0 0 0 0 0 0 0.7439 6.2447 -8.0444 H 0 0 0 0 0 0 -0.9730 2.6914 -7.8373 N 0 3 0 0 0 0 -0.9278 3.5607 -8.3613 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 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 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 45 1 0 0 0 16 46 1 0 0 0 17 24 1 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 47 1 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 23 53 1 0 0 0 24 25 1 0 0 0 24 53 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 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00978047 > 45.9202 > 0.000122879 > 1 > ZINC00978047-55 $$$$ ZINC01062173 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 4.5974 -3.7616 -8.2059 C 0 0 0 0 0 0 4.1172 -2.8898 -7.0445 C 0 0 0 0 0 0 3.3503 -3.7004 -6.1662 O 0 0 0 0 0 0 2.7882 -3.1122 -5.0542 C 0 0 0 0 0 0 2.9641 -1.7550 -4.6943 C 0 0 0 0 0 0 2.3550 -1.2413 -3.5342 C 0 0 0 0 0 0 1.5550 -2.0701 -2.7142 C 0 0 0 0 0 0 1.3782 -3.4278 -3.0669 C 0 0 0 0 0 0 1.9922 -3.9332 -4.2327 C 0 0 0 0 0 0 0.6144 -4.2261 -2.2977 N 0 0 0 0 0 0 0.9608 -5.8121 -1.7340 S 0 0 0 0 0 0 0.1048 -5.9707 -0.5504 O 0 0 0 0 0 0 0.8358 -6.6931 -2.9036 O 0 0 0 0 0 0 2.6743 -5.7008 -1.2231 C 0 0 0 0 0 0 3.6977 -6.0846 -2.1107 C 0 0 0 0 0 0 5.0448 -5.9629 -1.7160 C 0 0 0 0 0 0 5.3649 -5.4583 -0.4365 C 0 0 0 0 0 0 4.3322 -5.0793 0.4492 C 0 0 0 0 0 0 2.9844 -5.1990 0.0554 C 0 0 0 0 0 0 6.8153 -5.3307 -0.0112 C 0 0 0 0 0 0 7.3166 -6.5873 0.7145 C 0 0 0 0 0 0 8.7122 -6.4434 1.1104 N 0 0 0 0 0 0 9.3771 -7.3689 1.8099 C 0 0 0 0 0 0 8.8630 -8.4193 2.1806 O 0 0 0 0 0 0 10.8316 -7.0681 2.1398 C 0 0 0 0 0 0 0.9763 -1.6091 -1.5008 N 0 0 0 0 0 0 0.6097 -0.3703 -1.1450 C 0 0 0 0 0 0 0.6990 0.6202 -1.8663 O 0 0 0 0 0 0 0.0145 -0.2655 0.2686 C 0 0 1 0 0 0 0.8452 -0.1808 0.9708 H 0 0 0 0 0 0 -0.9215 0.9400 0.4427 C 0 0 0 0 0 0 -0.7083 -1.4498 0.5711 O 0 0 0 0 0 0 3.7528 -4.1856 -8.7494 H 0 0 0 0 0 0 5.1930 -3.1814 -8.9106 H 0 0 0 0 0 0 5.2118 -4.5871 -7.8459 H 0 0 0 0 0 0 3.5130 -2.0665 -7.4292 H 0 0 0 0 0 0 4.9775 -2.4694 -6.5214 H 0 0 0 0 0 0 3.5662 -1.0844 -5.2879 H 0 0 0 0 0 0 2.5263 -0.2056 -3.2811 H 0 0 0 0 0 0 1.8473 -4.9647 -4.5197 H 0 0 0 0 0 0 -0.1429 -3.7901 -1.8008 H 0 0 0 0 0 0 3.4424 -6.4655 -3.0893 H 0 0 0 0 0 0 5.8274 -6.2599 -2.3999 H 0 0 0 0 0 0 4.5680 -4.6992 1.4333 H 0 0 0 0 0 0 2.1862 -4.9130 0.7251 H 0 0 0 0 0 0 7.4267 -5.1358 -0.8935 H 0 0 0 0 0 0 6.9178 -4.4570 0.6341 H 0 0 0 0 0 0 6.7069 -6.7780 1.6000 H 0 0 0 0 0 0 7.2152 -7.4619 0.0691 H 0 0 0 0 0 0 9.2026 -5.6060 0.8393 H 0 0 0 0 0 0 10.9097 -6.1609 2.7385 H 0 0 0 0 0 0 11.2670 -7.8896 2.7098 H 0 0 0 0 0 0 11.4140 -6.9424 1.2272 H 0 0 0 0 0 0 0.7474 -2.3011 -0.8007 H 0 0 0 0 0 0 -1.3365 0.9755 1.4502 H 0 0 0 0 0 0 -0.3838 1.8753 0.2801 H 0 0 0 0 0 0 -1.7505 0.9148 -0.2655 H 0 0 0 0 0 0 -1.5310 -1.4142 0.1029 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 26 1 0 0 0 8 9 1 0 0 0 8 10 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 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 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 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 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 53 1 0 0 0 26 27 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 29 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01062173 > 29_R_32_27_31_30 > -44.7394 > 8.7199e-05 > 1 > 29_R_32_27_31_30 > 29_R_32_27_31_30 > ZINC01062173-56 $$$$ ZINC01062174 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -5.8548 6.8890 1.2672 C 0 0 0 0 0 0 -4.5728 6.1332 0.9142 C 0 0 0 0 0 0 -4.8322 4.7412 1.0217 O 0 0 0 0 0 0 -3.8043 3.8603 0.7653 C 0 0 0 0 0 0 -2.5032 4.2469 0.3644 C 0 0 0 0 0 0 -1.5156 3.2762 0.1118 C 0 0 0 0 0 0 -1.8034 1.8995 0.2640 C 0 0 0 0 0 0 -3.0989 1.5114 0.6761 C 0 0 0 0 0 0 -4.0862 2.4889 0.9146 C 0 0 0 0 0 0 -3.3982 0.2106 0.8380 N 0 0 0 0 0 0 -4.4845 -0.7219 -0.1088 S 0 0 0 0 0 0 -4.1395 -2.1157 0.2022 O 0 0 0 0 0 0 -5.8220 -0.1729 0.1538 O 0 0 0 0 0 0 -3.9797 -0.3348 -1.7830 C 0 0 0 0 0 0 -4.4829 0.8198 -2.4117 C 0 0 0 0 0 0 -4.0498 1.1509 -3.7109 C 0 0 0 0 0 0 -3.1162 0.3273 -4.3778 C 0 0 0 0 0 0 -2.6193 -0.8314 -3.7415 C 0 0 0 0 0 0 -3.0489 -1.1620 -2.4407 C 0 0 0 0 0 0 -2.6577 0.6803 -5.7801 C 0 0 0 0 0 0 -3.5067 -0.0116 -6.8560 C 0 0 0 0 0 0 -3.0540 0.3479 -8.1943 N 0 0 0 0 0 0 -3.5391 -0.2093 -9.3089 C 0 0 0 0 0 0 -4.4046 -1.0786 -9.2955 O 0 0 0 0 0 0 -2.9670 0.2837 -10.6297 C 0 0 0 0 0 0 -0.8737 0.8694 -0.0483 N 0 0 0 0 0 0 0.4508 0.9169 -0.2490 C 0 0 0 0 0 0 1.1430 1.9261 -0.1476 O 0 0 0 0 0 0 1.0830 -0.4316 -0.6327 C 0 0 2 0 0 0 1.3136 -0.9665 0.2899 H 0 0 0 0 0 0 2.3649 -0.2787 -1.4648 C 0 0 0 0 0 0 0.1509 -1.2009 -1.3784 O 0 0 0 0 0 0 -5.7055 7.9665 1.1989 H 0 0 0 0 0 0 -6.6658 6.6182 0.5909 H 0 0 0 0 0 0 -6.1757 6.6580 2.2832 H 0 0 0 0 0 0 -3.7741 6.4264 1.5975 H 0 0 0 0 0 0 -4.2660 6.3864 -0.1018 H 0 0 0 0 0 0 -2.2364 5.2843 0.2330 H 0 0 0 0 0 0 -0.5457 3.6177 -0.2156 H 0 0 0 0 0 0 -5.0774 2.1884 1.2247 H 0 0 0 0 0 0 -2.7117 -0.3531 1.3108 H 0 0 0 0 0 0 -5.1925 1.4451 -1.8881 H 0 0 0 0 0 0 -4.4408 2.0371 -4.1907 H 0 0 0 0 0 0 -1.9147 -1.4753 -4.2491 H 0 0 0 0 0 0 -2.6711 -2.0453 -1.9447 H 0 0 0 0 0 0 -2.7008 1.7632 -5.9051 H 0 0 0 0 0 0 -1.6095 0.3985 -5.8899 H 0 0 0 0 0 0 -3.4557 -1.0955 -6.7333 H 0 0 0 0 0 0 -4.5566 0.2673 -6.7474 H 0 0 0 0 0 0 -2.3473 1.0602 -8.2862 H 0 0 0 0 0 0 -1.8934 0.1018 -10.6748 H 0 0 0 0 0 0 -3.4354 -0.2409 -11.4631 H 0 0 0 0 0 0 -3.1518 1.3505 -10.7536 H 0 0 0 0 0 0 -1.2493 -0.0607 -0.1709 H 0 0 0 0 0 0 3.1328 0.2527 -0.9004 H 0 0 0 0 0 0 2.7769 -1.2510 -1.7361 H 0 0 0 0 0 0 2.1879 0.2832 -2.3824 H 0 0 0 0 0 0 0.0315 -0.7719 -2.2142 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 26 1 0 0 0 8 9 1 0 0 0 8 10 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 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 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 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 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 53 1 0 0 0 26 27 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 29 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01062174 > 29_S_32_27_31_30 > -44.7692 > 8.0228e-05 > 1 > 29_S_32_27_31_30 > 29_S_32_27_31_30 > ZINC01062174-57 $$$$ ZINC01070035 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.2288 0.6510 -0.2397 C 0 0 0 0 0 0 -0.9660 1.4756 -0.0957 C 0 0 0 0 0 0 0.2807 0.8392 0.0710 C 0 0 0 0 0 0 1.4509 1.6099 0.2071 C 0 0 0 0 0 0 1.3792 3.0162 0.1785 C 0 0 0 0 0 0 0.1339 3.6608 0.0142 C 0 0 0 0 0 0 -1.0351 2.8843 -0.1218 C 0 0 0 0 0 0 0.0332 5.0009 -0.0158 N 0 0 0 0 0 0 1.0804 6.0010 0.1019 C 0 0 0 0 0 0 0.5222 7.4228 0.0134 C 0 0 0 0 0 0 -0.6895 7.5916 -0.1402 O 0 0 0 0 0 0 1.4101 8.4218 0.1112 N 0 0 0 0 0 0 1.0796 9.7345 0.0526 N 0 0 0 0 0 0 2.0300 10.5925 0.1601 C 0 0 0 0 0 0 1.7829 12.0427 0.1101 C 0 0 0 0 0 0 0.4827 12.5653 -0.0593 C 0 0 0 0 0 0 0.2739 13.9555 -0.1037 C 0 0 0 0 0 0 1.3648 14.8494 0.0208 C 0 0 0 0 0 0 2.6705 14.3365 0.1907 C 0 0 0 0 0 0 2.8697 12.9335 0.2341 C 0 0 0 0 0 0 3.6902 15.2600 0.3060 O 0 0 0 0 0 0 5.0177 14.7873 0.4780 C 0 0 0 0 0 0 1.2381 16.2209 -0.0131 O 0 0 0 0 0 0 -0.0608 16.7854 -0.1828 C 0 0 0 0 0 0 0.0601 18.3107 -0.1878 C 0 0 0 0 0 0 -0.9247 19.0271 -0.3203 O 0 0 0 0 0 0 1.2758 18.8248 -0.0427 N 0 0 0 0 0 0 -2.6992 0.5106 0.7338 H 0 0 0 0 0 0 -2.9428 1.1465 -0.8983 H 0 0 0 0 0 0 -2.0098 -0.3307 -0.6607 H 0 0 0 0 0 0 0.3449 -0.2394 0.0957 H 0 0 0 0 0 0 2.4060 1.1224 0.3343 H 0 0 0 0 0 0 2.2878 3.5885 0.2847 H 0 0 0 0 0 0 -1.9931 3.3680 -0.2464 H 0 0 0 0 0 0 -0.8787 5.4347 -0.1355 H 0 0 0 0 0 0 1.5924 5.8784 1.0571 H 0 0 0 0 0 0 1.8114 5.8553 -0.6943 H 0 0 0 0 0 0 2.3867 8.2087 0.2361 H 0 0 0 0 0 0 3.0596 10.2563 0.2931 H 0 0 0 0 0 0 -0.3662 11.9021 -0.1566 H 0 0 0 0 0 0 -0.7374 14.3085 -0.2347 H 0 0 0 0 0 0 3.8579 12.5210 0.3630 H 0 0 0 0 0 0 5.6948 15.6383 0.5514 H 0 0 0 0 0 0 5.1187 14.2068 1.3960 H 0 0 0 0 0 0 5.3395 14.1835 -0.3715 H 0 0 0 0 0 0 -0.5033 16.4663 -1.1276 H 0 0 0 0 0 0 -0.7232 16.4895 0.6320 H 0 0 0 0 0 0 2.0426 18.1740 0.0617 H 0 0 0 0 0 0 1.3983 19.8229 -0.0406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 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 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01070035 > -12.695 > 8.44146e-05 > 1 > ZINC01070035-58 $$$$ ZINC01076216 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.5136 -0.9189 -3.3268 C 0 0 0 0 0 0 8.5183 -1.1531 -2.1909 C 0 0 0 0 0 0 8.4408 -0.1275 -1.1554 N 0 0 0 0 0 0 7.5839 -0.0079 -0.1158 C 0 0 0 0 0 0 7.8293 1.0505 0.6631 N 0 0 0 0 0 0 8.9068 1.6827 0.0937 N 0 0 0 0 0 0 9.2159 0.9656 -0.9892 C 0 0 0 0 0 0 10.5221 1.3697 -2.1056 S 0 0 0 0 0 0 11.0357 2.9694 -1.3875 C 0 0 0 0 0 0 12.1330 3.6894 -2.1696 C 0 0 0 0 0 0 12.7727 4.5887 -1.6328 O 0 0 0 0 0 0 12.3524 3.2827 -3.4279 N 0 0 0 0 0 0 13.2066 3.9201 -4.4265 C 0 0 0 0 0 0 13.0278 5.4255 -4.5758 C 0 0 0 0 0 0 11.7414 5.9718 -4.7764 C 0 0 0 0 0 0 11.5762 7.3623 -4.9278 C 0 0 0 0 0 0 12.6969 8.2136 -4.8823 C 0 0 0 0 0 0 13.9822 7.6736 -4.6843 C 0 0 0 0 0 0 14.1477 6.2829 -4.5328 C 0 0 0 0 0 0 6.4340 -0.9545 0.1426 C 0 0 1 0 0 0 6.4644 -1.7655 -0.5828 H 0 0 0 0 0 0 6.4949 -1.5733 1.5510 C 0 0 0 0 0 0 5.3058 -2.3069 1.8157 O 0 0 0 0 0 0 5.1290 -0.3185 -0.0268 N 0 0 0 0 0 0 4.7661 0.6958 -0.8205 C 0 0 0 0 0 0 5.4700 1.1464 -1.7219 O 0 0 0 0 0 0 3.3604 1.1844 -0.6202 C 0 0 0 0 0 0 2.6224 1.6679 -1.7231 C 0 0 0 0 0 0 1.3068 2.1416 -1.5510 C 0 0 0 0 0 0 0.7219 2.1450 -0.2705 C 0 0 0 0 0 0 1.4552 1.6815 0.8383 C 0 0 0 0 0 0 2.7709 1.2072 0.6663 C 0 0 0 0 0 0 7.6449 0.0682 -3.7722 H 0 0 0 0 0 0 7.6392 -1.6587 -4.1175 H 0 0 0 0 0 0 6.4842 -0.9870 -2.9752 H 0 0 0 0 0 0 9.5302 -1.1769 -2.5952 H 0 0 0 0 0 0 8.3640 -2.1316 -1.7367 H 0 0 0 0 0 0 10.1735 3.6349 -1.3313 H 0 0 0 0 0 0 11.3841 2.8105 -0.3663 H 0 0 0 0 0 0 11.7899 2.5009 -3.7300 H 0 0 0 0 0 0 14.2442 3.6998 -4.1717 H 0 0 0 0 0 0 13.0201 3.4546 -5.3944 H 0 0 0 0 0 0 10.8772 5.3247 -4.8079 H 0 0 0 0 0 0 10.5891 7.7760 -5.0741 H 0 0 0 0 0 0 12.5700 9.2807 -4.9933 H 0 0 0 0 0 0 14.8416 8.3268 -4.6423 H 0 0 0 0 0 0 15.1369 5.8797 -4.3725 H 0 0 0 0 0 0 7.3688 -2.2195 1.6462 H 0 0 0 0 0 0 6.5926 -0.7912 2.3066 H 0 0 0 0 0 0 5.3670 -2.6854 2.6822 H 0 0 0 0 0 0 4.4335 -0.6783 0.6099 H 0 0 0 0 0 0 3.0705 1.6756 -2.7072 H 0 0 0 0 0 0 0.7497 2.5071 -2.4015 H 0 0 0 0 0 0 -0.2856 2.5121 -0.1379 H 0 0 0 0 0 0 1.0105 1.6972 1.8229 H 0 0 0 0 0 0 3.3253 0.8747 1.5320 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 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 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 45 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 24 1 0 0 0 22 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 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 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01076216 > 20_S_24_22_4_21 > -38.3034 > 0.000119641 > 1 > 20_S_24_22_4_21 > 20_S_24_22_4_21 > ZINC01076216-59 $$$$ ZINC01076218 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.6279 -6.7266 4.5753 C 0 0 0 0 0 0 0.0991 -6.5949 4.5786 C 0 0 0 0 0 0 -0.3664 -5.5049 5.4302 N 0 0 0 0 0 0 -0.5514 -5.4693 6.7696 C 0 0 0 0 0 0 -1.0278 -4.3023 7.2149 N 0 0 0 0 0 0 -1.1499 -3.5077 6.1020 N 0 0 0 0 0 0 -0.7246 -4.2515 5.0781 C 0 0 0 0 0 0 -0.6466 -3.6863 3.4077 S 0 0 0 0 0 0 -1.1218 -1.9412 3.6674 C 0 0 0 0 0 0 -1.0801 -1.0810 2.4055 C 0 0 0 0 0 0 -1.6688 -0.0044 2.3833 O 0 0 0 0 0 0 -0.3956 -1.5650 1.3595 N 0 0 0 0 0 0 -0.0597 -0.8648 0.1225 C 0 0 0 0 0 0 0.5201 0.5328 0.2984 C 0 0 0 0 0 0 -0.0240 1.6237 -0.4123 C 0 0 0 0 0 0 0.5218 2.9133 -0.2588 C 0 0 0 0 0 0 1.6158 3.1180 0.6039 C 0 0 0 0 0 0 2.1637 2.0326 1.3140 C 0 0 0 0 0 0 1.6182 0.7432 1.1607 C 0 0 0 0 0 0 -0.2298 -6.6194 7.6963 C 0 0 2 0 0 0 0.0897 -7.4780 7.1083 H 0 0 0 0 0 0 -1.4460 -7.0457 8.5386 C 0 0 0 0 0 0 -1.0535 -7.9981 9.5189 O 0 0 0 0 0 0 0.8785 -6.3232 8.6017 N 0 0 0 0 0 0 1.9315 -5.5150 8.4324 C 0 0 0 0 0 0 2.2480 -5.0189 7.3531 O 0 0 0 0 0 0 2.7988 -5.3428 9.6459 C 0 0 0 0 0 0 2.2393 -5.3117 10.9457 C 0 0 0 0 0 0 3.0664 -5.1361 12.0729 C 0 0 0 0 0 0 4.4563 -4.9809 11.9106 C 0 0 0 0 0 0 5.0189 -4.9936 10.6202 C 0 0 0 0 0 0 4.1921 -5.1687 9.4931 C 0 0 0 0 0 0 2.0123 -6.9893 5.5607 H 0 0 0 0 0 0 1.9512 -7.5018 3.8803 H 0 0 0 0 0 0 2.1037 -5.7921 4.2745 H 0 0 0 0 0 0 -0.3663 -7.5253 4.9029 H 0 0 0 0 0 0 -0.2572 -6.4309 3.5616 H 0 0 0 0 0 0 -0.4544 -1.4894 4.4022 H 0 0 0 0 0 0 -2.1294 -1.9002 4.0827 H 0 0 0 0 0 0 -0.0001 -2.4839 1.4941 H 0 0 0 0 0 0 -0.9614 -0.8110 -0.4891 H 0 0 0 0 0 0 0.6576 -1.4663 -0.4359 H 0 0 0 0 0 0 -0.8688 1.4789 -1.0697 H 0 0 0 0 0 0 0.0965 3.7467 -0.7986 H 0 0 0 0 0 0 2.0307 4.1081 0.7250 H 0 0 0 0 0 0 2.9994 2.1896 1.9803 H 0 0 0 0 0 0 2.0403 -0.0843 1.7117 H 0 0 0 0 0 0 -1.8763 -6.1823 9.0500 H 0 0 0 0 0 0 -2.2271 -7.4591 7.8988 H 0 0 0 0 0 0 -1.8164 -8.2528 10.0199 H 0 0 0 0 0 0 0.7719 -6.7592 9.5056 H 0 0 0 0 0 0 1.1727 -5.4087 11.0885 H 0 0 0 0 0 0 2.6337 -5.1125 13.0627 H 0 0 0 0 0 0 5.0899 -4.8425 12.7748 H 0 0 0 0 0 0 6.0839 -4.8638 10.4929 H 0 0 0 0 0 0 4.6278 -5.1689 8.5034 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 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 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 45 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 24 1 0 0 0 22 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 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 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01076218 > 20_R_24_22_4_21 > -38.3032 > 8.9479e-05 > 1 > 20_R_24_22_4_21 > 20_R_24_22_4_21 > ZINC01076218-60 $$$$ ZINC01081704 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3904 -8.6148 2.3372 C 0 0 0 0 0 0 0.4988 -9.0860 1.0020 O 0 0 0 0 0 0 0.0708 -8.2654 -0.0211 C 0 0 0 0 0 0 -0.4688 -6.9716 0.1818 C 0 0 0 0 0 0 -0.8813 -6.1911 -0.9132 C 0 0 0 0 0 0 -0.7539 -6.6839 -2.2293 C 0 0 0 0 0 0 -0.2342 -7.9781 -2.4324 C 0 0 0 0 0 0 0.1850 -8.7717 -1.3356 C 0 0 0 0 0 0 0.7124 -10.0384 -1.4645 O 0 0 0 0 0 0 0.8395 -10.6021 -2.7684 C 0 0 0 0 0 0 1.4346 -12.0062 -2.6458 C 0 0 0 0 0 0 1.6491 -12.6932 -3.6367 O 0 0 0 0 0 0 1.7079 -12.4480 -1.4236 N 0 0 0 0 0 0 -1.1794 -5.8885 -3.3969 C 0 0 0 0 0 0 -0.8768 -4.6560 -3.6257 N 0 0 0 0 0 0 0.0001 -4.0129 -2.8119 N 0 0 0 0 0 0 0.3301 -2.7175 -2.9122 C 0 0 0 0 0 0 -0.1760 -1.9366 -3.7170 O 0 0 0 0 0 0 1.3187 -2.2381 -1.8882 C 0 0 0 0 0 0 2.3757 -3.0686 -1.4451 C 0 0 0 0 0 0 3.3011 -2.5949 -0.4946 C 0 0 0 0 0 0 3.1844 -1.2873 0.0125 C 0 0 0 0 0 0 2.1458 -0.4452 -0.4339 C 0 0 0 0 0 0 1.2190 -0.9229 -1.3846 C 0 0 0 0 0 0 2.0387 0.9750 0.0954 C 0 0 0 0 0 0 3.0441 1.8408 -0.4960 N 0 0 0 0 0 0 3.4116 1.9578 -1.8209 C 0 0 0 0 0 0 4.3749 2.9239 -1.8917 C 0 0 0 0 0 0 4.5255 3.3539 -0.5442 C 0 0 0 0 0 0 3.7217 2.7089 0.2858 N 0 0 0 0 0 0 0.9839 -7.7126 2.4918 H 0 0 0 0 0 0 -0.6477 -8.4172 2.6077 H 0 0 0 0 0 0 0.7680 -9.3770 3.0188 H 0 0 0 0 0 0 -0.5834 -6.5556 1.1709 H 0 0 0 0 0 0 -1.3103 -5.2144 -0.7351 H 0 0 0 0 0 0 -0.1547 -8.3429 -3.4454 H 0 0 0 0 0 0 -0.1333 -10.6768 -3.2567 H 0 0 0 0 0 0 1.4989 -9.9961 -3.3915 H 0 0 0 0 0 0 1.5061 -11.8293 -0.6497 H 0 0 0 0 0 0 2.0996 -13.3664 -1.3025 H 0 0 0 0 0 0 -1.7990 -6.3977 -4.1363 H 0 0 0 0 0 0 0.4230 -4.5686 -2.0852 H 0 0 0 0 0 0 2.4981 -4.0668 -1.8401 H 0 0 0 0 0 0 4.1095 -3.2300 -0.1614 H 0 0 0 0 0 0 3.9032 -0.9220 0.7332 H 0 0 0 0 0 0 0.4245 -0.2796 -1.7384 H 0 0 0 0 0 0 1.0544 1.3933 -0.1172 H 0 0 0 0 0 0 2.1568 0.9691 1.1802 H 0 0 0 0 0 0 2.9624 1.3450 -2.5898 H 0 0 0 0 0 0 4.8932 3.2733 -2.7717 H 0 0 0 0 0 0 5.1860 4.1116 -0.1474 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 1 0 0 0 16 42 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 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 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 30 1 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 M END > ZINC01081704 > 9.49633 > 8.10641e-05 > 1 > ZINC01081704-61 $$$$ ZINC01081705 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.0575 -9.0755 -9.3850 C 0 0 0 0 0 0 -0.5151 -9.4539 -8.1284 O 0 0 0 0 0 0 -0.4593 -8.5064 -7.1269 C 0 0 0 0 0 0 -0.9118 -7.1731 -7.2788 C 0 0 0 0 0 0 -0.8224 -6.2622 -6.2106 C 0 0 0 0 0 0 -0.2800 -6.6644 -4.9711 C 0 0 0 0 0 0 0.1712 -7.9920 -4.8186 C 0 0 0 0 0 0 0.0851 -8.9168 -5.8893 C 0 0 0 0 0 0 0.5074 -10.2263 -5.8058 O 0 0 0 0 0 0 1.0659 -10.6930 -4.5798 C 0 0 0 0 0 0 1.4542 -12.1640 -4.7401 C 0 0 0 0 0 0 1.9584 -12.7911 -3.8166 O 0 0 0 0 0 0 1.2224 -12.7301 -5.9187 N 0 0 0 0 0 0 -0.1745 -5.7325 -3.8367 C 0 0 0 0 0 0 -0.5681 -4.5119 -3.9178 N 0 0 0 0 0 0 -0.4277 -3.7352 -2.8163 N 0 0 0 0 0 0 -0.7794 -2.4418 -2.7552 C 0 0 0 0 0 0 -1.2085 -1.8014 -3.7145 O 0 0 0 0 0 0 -0.5252 -1.7737 -1.4334 C 0 0 0 0 0 0 -0.6781 -2.4763 -0.2143 C 0 0 0 0 0 0 -0.4421 -1.8288 1.0142 C 0 0 0 0 0 0 -0.0639 -0.4734 1.0360 C 0 0 0 0 0 0 0.0700 0.2432 -0.1704 C 0 0 0 0 0 0 -0.1656 -0.4084 -1.3996 C 0 0 0 0 0 0 0.4660 1.7099 -0.1412 C 0 0 0 0 0 0 1.8766 1.8720 0.1652 N 0 0 0 0 0 0 2.9623 1.2617 -0.4276 C 0 0 0 0 0 0 4.0850 1.7499 0.1788 C 0 0 0 0 0 0 3.5802 2.6723 1.1369 C 0 0 0 0 0 0 2.2594 2.7468 1.1203 N 0 0 0 0 0 0 -2.0983 -8.7625 -9.2925 H 0 0 0 0 0 0 -0.4773 -8.2747 -9.8453 H 0 0 0 0 0 0 -1.0304 -9.9307 -10.0602 H 0 0 0 0 0 0 -1.3337 -6.8199 -8.2069 H 0 0 0 0 0 0 -1.1749 -5.2495 -6.3520 H 0 0 0 0 0 0 0.5838 -8.2871 -3.8664 H 0 0 0 0 0 0 1.9582 -10.1229 -4.3170 H 0 0 0 0 0 0 0.3435 -10.6092 -3.7665 H 0 0 0 0 0 0 0.8038 -12.1529 -6.6360 H 0 0 0 0 0 0 1.4633 -13.6956 -6.0647 H 0 0 0 0 0 0 0.2546 -6.1100 -2.9069 H 0 0 0 0 0 0 -0.0250 -4.1694 -2.0017 H 0 0 0 0 0 0 -0.9909 -3.5102 -0.2064 H 0 0 0 0 0 0 -0.5580 -2.3684 1.9433 H 0 0 0 0 0 0 0.1188 0.0211 1.9802 H 0 0 0 0 0 0 -0.0714 0.1371 -2.3291 H 0 0 0 0 0 0 0.2632 2.1841 -1.1019 H 0 0 0 0 0 0 -0.1324 2.2337 0.6061 H 0 0 0 0 0 0 2.8406 0.5365 -1.2193 H 0 0 0 0 0 0 5.1120 1.4909 -0.0293 H 0 0 0 0 0 0 4.1286 3.2874 1.8361 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 1 0 0 0 16 42 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 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 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 30 1 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 M END > ZINC01081705 > 4.99344 > 9.61742e-05 > 1 > ZINC01081705-62 $$$$ ZINC01092149 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.9301 -2.7222 2.0271 C 0 0 0 0 0 0 0.0695 -3.0076 0.8911 C 0 0 1 0 0 0 -0.2765 -2.5390 -0.0315 H 0 0 0 0 0 0 1.4441 -2.4076 1.2220 C 0 0 0 0 0 0 2.3831 -3.1560 1.5017 O 0 0 0 0 0 0 1.5365 -1.0718 1.1898 N 0 0 0 0 0 0 2.6732 -0.3719 1.4412 N 0 0 0 0 0 0 2.6351 0.9153 1.5046 C 0 0 0 0 0 0 1.4184 1.7488 1.4715 C 0 0 0 0 0 0 0.3083 1.4645 2.2947 C 0 0 0 0 0 0 -0.8377 2.2788 2.2499 C 0 0 0 0 0 0 -0.8890 3.3992 1.3847 C 0 0 0 0 0 0 0.2257 3.6983 0.5690 C 0 0 0 0 0 0 1.3765 2.8727 0.6224 C 0 0 0 0 0 0 0.1141 4.8041 -0.2459 O 0 0 0 0 0 0 1.2143 5.1572 -1.0820 C 0 0 0 0 0 0 0.8512 6.4150 -1.8740 C 0 0 0 0 0 0 1.6374 6.9129 -2.6701 O 0 0 0 0 0 0 -0.3487 6.9432 -1.6626 N 0 0 0 0 0 0 -1.9777 4.2406 1.2849 O 0 0 0 0 0 0 -3.1080 3.9846 2.1055 C 0 0 0 0 0 0 0.1907 -4.4380 0.6591 N 0 0 0 0 0 0 -0.6345 -5.2898 0.0220 C 0 0 0 0 0 0 -1.8633 -4.8659 -0.5304 C 0 0 0 0 0 0 -2.7008 -5.7839 -1.1930 C 0 0 0 0 0 0 -2.3176 -7.1347 -1.3109 C 0 0 0 0 0 0 -3.1525 -8.0581 -1.9734 C 0 0 0 0 0 0 -2.7625 -9.4068 -2.0878 C 0 0 0 0 0 0 -1.5377 -9.8361 -1.5406 C 0 0 0 0 0 0 -0.7002 -8.9176 -0.8779 C 0 0 0 0 0 0 -1.0857 -7.5658 -0.7604 C 0 0 0 0 0 0 -0.2516 -6.6415 -0.0982 C 0 0 0 0 0 0 -1.0613 -1.6522 2.1894 H 0 0 0 0 0 0 -1.9135 -3.1391 1.8116 H 0 0 0 0 0 0 -0.5904 -3.1594 2.9673 H 0 0 0 0 0 0 0.7208 -0.5251 0.9621 H 0 0 0 0 0 0 3.5872 1.4414 1.5852 H 0 0 0 0 0 0 0.3377 0.6262 2.9774 H 0 0 0 0 0 0 -1.6635 2.0258 2.8967 H 0 0 0 0 0 0 2.2397 3.0806 0.0083 H 0 0 0 0 0 0 2.1048 5.3646 -0.4868 H 0 0 0 0 0 0 1.4417 4.3547 -1.7852 H 0 0 0 0 0 0 -0.9478 6.4816 -0.9915 H 0 0 0 0 0 0 -0.6236 7.7705 -2.1642 H 0 0 0 0 0 0 -3.8710 4.7382 1.9110 H 0 0 0 0 0 0 -3.5462 3.0096 1.8886 H 0 0 0 0 0 0 -2.8532 4.0407 3.1647 H 0 0 0 0 0 0 1.1213 -4.7578 0.9194 H 0 0 0 0 0 0 -2.1783 -3.8369 -0.4556 H 0 0 0 0 0 0 -3.6372 -5.4446 -1.6099 H 0 0 0 0 0 0 -4.0934 -7.7375 -2.3962 H 0 0 0 0 0 0 -3.4036 -10.1126 -2.5959 H 0 0 0 0 0 0 -1.2396 -10.8708 -1.6291 H 0 0 0 0 0 0 0.2376 -9.2555 -0.4613 H 0 0 0 0 0 0 0.6863 -6.9759 0.3202 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 22 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 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 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 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 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 23 32 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 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 55 1 0 0 0 M END > ZINC01092149 > 2_S_22_4_1_3 > -4.56251 > 9.53408e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC01092149-63 $$$$ ZINC01092150 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5770 2.1603 1.5861 C 0 0 0 0 0 0 1.2521 1.7540 0.1374 C 0 0 1 0 0 0 1.3235 2.6252 -0.5153 H 0 0 0 0 0 0 2.2652 0.7154 -0.3662 C 0 0 0 0 0 0 1.9204 -0.4634 -0.4782 O 0 0 0 0 0 0 3.4917 1.1658 -0.6647 N 0 0 0 0 0 0 4.4980 0.3799 -1.1179 N 0 0 0 0 0 0 5.6268 0.9428 -1.3626 C 0 0 0 0 0 0 6.7867 0.1840 -1.8578 C 0 0 0 0 0 0 6.7162 -1.2065 -2.0896 C 0 0 0 0 0 0 7.8397 -1.9082 -2.5631 C 0 0 0 0 0 0 9.0576 -1.2305 -2.8143 C 0 0 0 0 0 0 9.1363 0.1615 -2.5848 C 0 0 0 0 0 0 7.9991 0.8601 -2.1076 C 0 0 0 0 0 0 10.3488 0.7618 -2.8484 O 0 0 0 0 0 0 10.4836 2.1650 -2.6340 C 0 0 0 0 0 0 11.9091 2.5867 -2.9954 C 0 0 0 0 0 0 12.2709 3.7526 -2.8934 O 0 0 0 0 0 0 12.7347 1.6386 -3.4228 N 0 0 0 0 0 0 10.1990 -1.8515 -3.2787 O 0 0 0 0 0 0 10.1545 -3.2501 -3.5202 C 0 0 0 0 0 0 -0.0980 1.2218 0.0426 N 0 0 0 0 0 0 -1.2861 1.8549 0.0394 C 0 0 0 0 0 0 -1.3840 3.2587 0.1606 C 0 0 0 0 0 0 -2.6435 3.8885 0.1504 C 0 0 0 0 0 0 -3.8178 3.1211 0.0175 C 0 0 0 0 0 0 -5.0816 3.7467 0.0067 C 0 0 0 0 0 0 -6.2512 2.9730 -0.1267 C 0 0 0 0 0 0 -6.1609 1.5728 -0.2495 C 0 0 0 0 0 0 -4.9009 0.9432 -0.2392 C 0 0 0 0 0 0 -3.7264 1.7130 -0.1059 C 0 0 0 0 0 0 -2.4620 1.0885 -0.0949 C 0 0 0 0 0 0 1.5266 1.3000 2.2555 H 0 0 0 0 0 0 2.5782 2.5836 1.6707 H 0 0 0 0 0 0 0.8773 2.9061 1.9621 H 0 0 0 0 0 0 3.6997 2.1446 -0.5481 H 0 0 0 0 0 0 5.7504 2.0156 -1.2050 H 0 0 0 0 0 0 5.7973 -1.7465 -1.9053 H 0 0 0 0 0 0 7.7376 -2.9699 -2.7252 H 0 0 0 0 0 0 8.0399 1.9229 -1.9265 H 0 0 0 0 0 0 9.7851 2.7228 -3.2593 H 0 0 0 0 0 0 10.2988 2.4182 -1.5890 H 0 0 0 0 0 0 12.3683 0.6977 -3.4822 H 0 0 0 0 0 0 13.6804 1.8744 -3.6707 H 0 0 0 0 0 0 9.9335 -3.8058 -2.6079 H 0 0 0 0 0 0 9.4176 -3.4998 -4.2847 H 0 0 0 0 0 0 11.1276 -3.5836 -3.8805 H 0 0 0 0 0 0 -0.0702 0.2252 -0.1610 H 0 0 0 0 0 0 -0.5000 3.8686 0.2620 H 0 0 0 0 0 0 -2.7019 4.9625 0.2447 H 0 0 0 0 0 0 -5.1600 4.8199 0.1004 H 0 0 0 0 0 0 -7.2184 3.4544 -0.1346 H 0 0 0 0 0 0 -7.0587 0.9805 -0.3516 H 0 0 0 0 0 0 -4.8410 -0.1314 -0.3338 H 0 0 0 0 0 0 -2.3983 0.0144 -0.1884 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 22 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 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 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 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 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 23 32 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 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 55 1 0 0 0 M END > ZINC01092150 > 2_S_22_4_1_3 > -9.73984 > 7.30271e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC01092150-64 $$$$ ZINC01092152 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0690 0.9426 -0.0822 C 0 0 0 0 0 0 -0.6440 1.5058 1.1603 C 0 0 2 0 0 0 -1.7159 1.3158 1.0887 H 0 0 0 0 0 0 -0.4492 3.0269 1.2444 C 0 0 0 0 0 0 0.3248 3.4937 2.0834 O 0 0 0 0 0 0 -1.1535 3.7730 0.3820 N 0 0 0 0 0 0 -1.0937 5.1253 0.3256 N 0 0 0 0 0 0 -1.8214 5.7157 -0.5536 C 0 0 0 0 0 0 -1.8331 7.1800 -0.7019 C 0 0 0 0 0 0 -1.0417 8.0125 0.1184 C 0 0 0 0 0 0 -1.0713 9.4095 -0.0441 C 0 0 0 0 0 0 -1.8952 10.0012 -1.0325 C 0 0 0 0 0 0 -2.6905 9.1747 -1.8576 C 0 0 0 0 0 0 -2.6541 7.7682 -1.6865 C 0 0 0 0 0 0 -3.4697 9.8116 -2.7995 O 0 0 0 0 0 0 -4.2918 9.0251 -3.6590 C 0 0 0 0 0 0 -5.0514 9.9559 -4.6061 C 0 0 0 0 0 0 -5.8264 9.5127 -5.4448 O 0 0 0 0 0 0 -4.8356 11.2601 -4.4809 N 0 0 0 0 0 0 -1.9758 11.3616 -1.2494 O 0 0 0 0 0 0 -1.1898 12.2213 -0.4374 C 0 0 0 0 0 0 -0.1475 0.8708 2.3707 N 0 0 0 0 0 0 -0.4033 -0.3474 2.8836 C 0 0 0 0 0 0 -1.2578 -1.2659 2.2348 C 0 0 0 0 0 0 -1.5055 -2.5310 2.8015 C 0 0 0 0 0 0 -0.9024 -2.8901 4.0232 C 0 0 0 0 0 0 -1.1471 -4.1557 4.5951 C 0 0 0 0 0 0 -0.5408 -4.5075 5.8169 C 0 0 0 0 0 0 0.3113 -3.5959 6.4701 C 0 0 0 0 0 0 0.5589 -2.3305 5.9031 C 0 0 0 0 0 0 -0.0456 -1.9729 4.6797 C 0 0 0 0 0 0 0.1985 -0.7075 4.1069 C 0 0 0 0 0 0 -0.0648 -0.1352 -0.1697 H 0 0 0 0 0 0 1.1422 1.1350 -0.0395 H 0 0 0 0 0 0 -0.3085 1.3915 -1.0012 H 0 0 0 0 0 0 -1.7677 3.3196 -0.2753 H 0 0 0 0 0 0 -2.4575 5.1317 -1.2208 H 0 0 0 0 0 0 -0.4043 7.5844 0.8802 H 0 0 0 0 0 0 -0.4492 10.0044 0.6061 H 0 0 0 0 0 0 -3.2542 7.1209 -2.3069 H 0 0 0 0 0 0 -3.6875 8.3387 -4.2539 H 0 0 0 0 0 0 -5.0154 8.4468 -3.0827 H 0 0 0 0 0 0 -4.1825 11.5551 -3.7672 H 0 0 0 0 0 0 -5.3153 11.9059 -5.0844 H 0 0 0 0 0 0 -1.4574 12.1301 0.6162 H 0 0 0 0 0 0 -0.1243 12.0218 -0.5597 H 0 0 0 0 0 0 -1.3665 13.2554 -0.7329 H 0 0 0 0 0 0 0.3811 1.5388 2.9274 H 0 0 0 0 0 0 -1.7327 -1.0145 1.2994 H 0 0 0 0 0 0 -2.1606 -3.2225 2.2929 H 0 0 0 0 0 0 -1.7992 -4.8609 4.1008 H 0 0 0 0 0 0 -0.7296 -5.4777 6.2531 H 0 0 0 0 0 0 0.7758 -3.8669 7.4072 H 0 0 0 0 0 0 1.2140 -1.6375 6.4109 H 0 0 0 0 0 0 0.8534 -0.0125 4.6114 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 22 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 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 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 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 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 23 32 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 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 55 1 0 0 0 M END > ZINC01092152 > 2_R_22_4_1_3 > -9.73984 > 0.000110834 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC01092152-65 $$$$ ZINC01095751 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0363 3.9800 2.3184 C 0 0 0 0 0 0 -1.9454 4.2708 1.4572 O 0 0 0 0 0 0 -0.8457 3.4383 1.4856 C 0 0 0 0 0 0 -0.7473 2.2930 2.3134 C 0 0 0 0 0 0 0.4071 1.4898 2.2854 C 0 0 0 0 0 0 1.4789 1.8108 1.4258 C 0 0 0 0 0 0 1.3904 2.9590 0.6135 C 0 0 0 0 0 0 0.2307 3.7734 0.6332 C 0 0 0 0 0 0 0.0744 4.9018 -0.1424 O 0 0 0 0 0 0 1.1351 5.2916 -1.0126 C 0 0 0 0 0 0 0.7271 6.5685 -1.7502 C 0 0 0 0 0 0 1.4743 7.0984 -2.5631 O 0 0 0 0 0 0 -0.4678 7.0772 -1.4729 N 0 0 0 0 0 0 2.7049 0.9918 1.3841 C 0 0 0 0 0 0 2.7563 -0.2921 1.2778 N 0 0 0 0 0 0 1.6204 -1.0028 1.0542 N 0 0 0 0 0 0 1.5633 -2.3403 1.0130 C 0 0 0 0 0 0 2.5320 -3.0783 1.2040 O 0 0 0 0 0 0 0.1937 -2.9550 0.7184 C 0 0 0 0 0 0 0.2335 -4.4066 0.7610 N 0 0 0 0 0 0 -0.7593 -5.2887 0.5507 C 0 0 0 0 0 0 -2.0711 -4.8636 0.2474 C 0 0 0 0 0 0 -3.0928 -5.8086 0.0317 C 0 0 0 0 0 0 -2.8120 -7.1869 0.1174 C 0 0 0 0 0 0 -3.8313 -8.1373 -0.0978 C 0 0 0 0 0 0 -3.5435 -9.5135 -0.0107 C 0 0 0 0 0 0 -2.2368 -9.9434 0.2915 C 0 0 0 0 0 0 -1.2149 -8.9981 0.5073 C 0 0 0 0 0 0 -1.4974 -7.6188 0.4214 C 0 0 0 0 0 0 -0.4785 -6.6677 0.6362 C 0 0 0 0 0 0 -2.7358 4.0075 3.3667 H 0 0 0 0 0 0 -3.8135 4.7315 2.1798 H 0 0 0 0 0 0 -3.4755 3.0075 2.0920 H 0 0 0 0 0 0 -1.5426 2.0121 2.9864 H 0 0 0 0 0 0 0.4732 0.6321 2.9409 H 0 0 0 0 0 0 2.2252 3.1947 -0.0293 H 0 0 0 0 0 0 2.0478 5.4907 -0.4490 H 0 0 0 0 0 0 1.3404 4.5130 -1.7487 H 0 0 0 0 0 0 -1.0337 6.5894 -0.7917 H 0 0 0 0 0 0 -0.7715 7.9161 -1.9373 H 0 0 0 0 0 0 3.6532 1.5276 1.4427 H 0 0 0 0 0 0 0.7854 -0.4610 0.8941 H 0 0 0 0 0 0 -0.5268 -2.5901 1.4514 H 0 0 0 0 0 0 -0.1354 -2.6295 -0.2694 H 0 0 0 0 0 0 1.1736 -4.7410 0.9595 H 0 0 0 0 0 0 -2.3086 -3.8134 0.1760 H 0 0 0 0 0 0 -4.0912 -5.4691 -0.2001 H 0 0 0 0 0 0 -4.8363 -7.8165 -0.3304 H 0 0 0 0 0 0 -4.3260 -10.2398 -0.1762 H 0 0 0 0 0 0 -2.0172 -10.9991 0.3578 H 0 0 0 0 0 0 -0.2153 -9.3368 0.7384 H 0 0 0 0 0 0 0.5222 -7.0018 0.8675 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 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 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 30 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 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 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC01095751 > -3.85713 > 9.27844e-05 > 1 > ZINC01095751-66 $$$$ ZINC01107131 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.0440 -4.5531 -6.0150 C 0 0 0 0 0 0 7.5058 -3.3389 -5.2869 C 0 0 0 0 0 0 8.1473 -2.8667 -4.1248 C 0 0 0 0 0 0 7.6474 -1.7360 -3.4512 C 0 0 0 0 0 0 6.4991 -1.0679 -3.9258 C 0 0 0 0 0 0 5.8653 -1.5375 -5.1010 C 0 0 0 0 0 0 6.3661 -2.6686 -5.7741 C 0 0 0 0 0 0 6.0696 0.0718 -3.1968 N 0 0 0 0 0 0 4.8899 0.7165 -3.2123 C 0 0 0 0 0 0 3.9175 0.3500 -3.8706 O 0 0 0 0 0 0 4.7636 1.9438 -2.2667 C 0 0 0 0 0 0 5.9242 2.9503 -2.6035 C 0 0 0 0 0 0 5.8485 4.2755 -1.8258 C 0 0 0 0 0 0 4.5468 5.0140 -2.1496 C 0 0 0 0 0 0 3.3345 4.1132 -1.8956 C 0 0 0 0 0 0 3.4635 2.7563 -2.6197 C 0 0 0 0 0 0 4.7469 1.4369 -0.8448 N 0 0 0 0 0 0 3.4759 0.8141 -0.3986 C 0 0 0 0 0 0 2.6106 1.6530 0.4957 C 0 0 0 0 0 0 1.2700 1.6314 0.7620 C 0 0 0 0 0 0 1.0274 2.6620 1.7114 C 0 0 0 0 0 0 2.2396 3.2370 1.9618 C 0 0 0 0 0 0 3.2133 2.6327 1.2269 O 0 0 0 0 0 0 5.8781 1.1601 -0.1312 C 0 0 0 0 0 0 6.9751 1.0260 -0.6753 O 0 0 0 0 0 0 5.8379 1.0038 1.4025 C 0 0 0 0 0 0 6.3907 2.2453 2.0395 C 0 0 0 0 0 0 5.7811 3.4331 1.9720 N 0 0 0 0 0 0 4.9020 3.6396 1.5128 H 0 0 0 0 0 0 6.4953 4.3487 2.6600 N 0 0 0 0 0 0 7.5025 3.6156 3.1117 C 0 0 0 0 0 0 7.4996 2.2993 2.7743 N 0 0 0 0 0 0 8.5167 4.1448 3.8920 N 0 0 0 0 0 0 7.2392 -5.1001 -6.5070 H 0 0 0 0 0 0 8.7655 -4.2475 -6.7730 H 0 0 0 0 0 0 8.5393 -5.2350 -5.3233 H 0 0 0 0 0 0 9.0264 -3.3673 -3.7454 H 0 0 0 0 0 0 8.1535 -1.3876 -2.5619 H 0 0 0 0 0 0 4.9979 -1.0420 -5.5103 H 0 0 0 0 0 0 5.8701 -3.0147 -6.6693 H 0 0 0 0 0 0 6.7228 0.4248 -2.5040 H 0 0 0 0 0 0 6.9207 2.5289 -2.4901 H 0 0 0 0 0 0 5.8782 3.1881 -3.6682 H 0 0 0 0 0 0 6.6995 4.9055 -2.0879 H 0 0 0 0 0 0 5.9260 4.0947 -0.7545 H 0 0 0 0 0 0 4.5552 5.3292 -3.1942 H 0 0 0 0 0 0 4.4716 5.9250 -1.5543 H 0 0 0 0 0 0 2.4279 4.6201 -2.2283 H 0 0 0 0 0 0 3.2163 3.9686 -0.8263 H 0 0 0 0 0 0 3.4620 2.9613 -3.6923 H 0 0 0 0 0 0 2.5498 2.1841 -2.4694 H 0 0 0 0 0 0 2.8859 0.4771 -1.2498 H 0 0 0 0 0 0 3.6848 -0.1289 0.1098 H 0 0 0 0 0 0 0.5484 0.9555 0.3251 H 0 0 0 0 0 0 0.0847 2.9454 2.1577 H 0 0 0 0 0 0 2.5664 4.0444 2.6035 H 0 0 0 0 0 0 6.4678 0.1580 1.6795 H 0 0 0 0 0 0 4.8534 0.7974 1.8140 H 0 0 0 0 0 0 9.3496 3.5884 3.9920 H 0 0 0 0 0 0 8.6021 5.1474 3.9118 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 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 M END > ZINC01107131 > -27.6593 > 8.54513e-05 > 1 > ZINC01107131-67 $$$$ ZINC01117954 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6207 -1.5788 -11.4852 C 0 0 0 0 0 0 0.5005 -0.8547 -10.1487 C 0 0 0 0 0 0 0.9765 -1.3858 -9.1471 O 0 0 0 0 0 0 -0.1935 0.4644 -10.1348 C 0 0 0 0 0 0 -0.5869 1.1151 -11.3282 C 0 0 0 0 0 0 -1.2208 2.3709 -11.2765 C 0 0 0 0 0 0 -1.4715 2.9865 -10.0366 C 0 0 0 0 0 0 -1.1016 2.3467 -8.8358 C 0 0 0 0 0 0 -0.4497 1.0918 -8.8945 C 0 0 0 0 0 0 -1.3594 3.0322 -7.6181 N 0 0 0 0 0 0 -1.5574 2.5034 -6.4005 C 0 0 0 0 0 0 -1.6315 1.2993 -6.1707 O 0 0 0 0 0 0 -1.6712 3.4480 -5.4535 N 0 0 0 0 0 0 -1.8744 3.2220 -4.0693 C 0 0 0 0 0 0 -2.7695 2.2329 -3.5949 C 0 0 0 0 0 0 -2.9124 2.0130 -2.2120 C 0 0 0 0 0 0 -2.1644 2.7854 -1.3050 C 0 0 0 0 0 0 -1.3076 3.8039 -1.7635 C 0 0 0 0 0 0 -1.1728 4.0303 -3.1478 C 0 0 0 0 0 0 -2.2133 2.3786 0.4365 S 0 0 0 0 0 0 -3.5113 1.7733 0.7657 O 0 0 0 0 0 0 -1.6449 3.4811 1.2268 O 0 0 0 0 0 0 -1.0801 1.0943 0.5235 N 0 0 0 0 0 0 0.1594 1.1414 0.0184 C 0 0 0 0 0 0 1.1635 1.9004 0.6509 C 0 0 0 0 0 0 2.4540 1.9614 0.0936 C 0 0 0 0 0 0 2.7374 1.2657 -1.0971 C 0 0 0 0 0 0 1.7306 0.5133 -1.7340 C 0 0 0 0 0 0 0.4281 0.4483 -1.1818 C 0 0 0 0 0 0 -0.6160 -0.2458 -1.7575 O 0 0 0 0 0 0 -0.5085 -0.5661 -3.1395 C 0 0 0 0 0 0 1.2613 -1.0176 -12.1645 H 0 0 0 0 0 0 1.0582 -2.5659 -11.3369 H 0 0 0 0 0 0 -0.3617 -1.7040 -11.9393 H 0 0 0 0 0 0 -0.4043 0.6704 -12.2954 H 0 0 0 0 0 0 -1.5152 2.8645 -12.1916 H 0 0 0 0 0 0 -1.9603 3.9496 -10.0187 H 0 0 0 0 0 0 -0.1354 0.5955 -7.9863 H 0 0 0 0 0 0 -1.4566 4.0284 -7.7016 H 0 0 0 0 0 0 -1.4675 4.3959 -5.7181 H 0 0 0 0 0 0 -3.3280 1.6150 -4.2843 H 0 0 0 0 0 0 -3.5594 1.2302 -1.8439 H 0 0 0 0 0 0 -0.7347 4.3789 -1.0504 H 0 0 0 0 0 0 -0.4937 4.7969 -3.4913 H 0 0 0 0 0 0 -1.5401 0.2599 0.1924 H 0 0 0 0 0 0 0.9416 2.4376 1.5627 H 0 0 0 0 0 0 3.2244 2.5408 0.5815 H 0 0 0 0 0 0 3.7290 1.3091 -1.5242 H 0 0 0 0 0 0 1.9795 -0.0088 -2.6453 H 0 0 0 0 0 0 -1.4694 -0.9315 -3.5018 H 0 0 0 0 0 0 -0.2477 0.3089 -3.7375 H 0 0 0 0 0 0 0.2282 -1.3516 -3.3103 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 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 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 49 1 0 0 0 29 30 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 M END > ZINC01117954 > -23.3662 > 5.13419e-05 > 1 > ZINC01117954-68 $$$$ ZINC01248556 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0981 -3.1809 -2.9246 C 0 0 0 0 0 0 -0.5832 -4.0359 -1.9118 O 0 0 0 0 0 0 -0.8445 -3.7203 -0.5942 C 0 0 0 0 0 0 -1.8015 -2.7553 -0.1991 C 0 0 0 0 0 0 -1.9926 -2.4327 1.1641 C 0 0 0 0 0 0 -1.2608 -3.1358 2.1404 C 0 0 0 0 0 0 -0.3275 -4.1186 1.7612 C 0 0 0 0 0 0 -0.1075 -4.4117 0.3928 C 0 0 0 0 0 0 0.8008 -5.3454 -0.0547 O 0 0 0 0 0 0 1.5682 -6.0705 0.9040 C 0 0 0 0 0 0 2.4927 -7.0417 0.1670 C 0 0 0 0 0 0 3.2790 -7.7557 0.7769 O 0 0 0 0 0 0 2.4072 -7.0781 -1.1577 N 0 0 0 0 0 0 -2.9489 -1.3901 1.5963 C 0 0 0 0 0 0 -3.1161 -0.2349 1.0448 N 0 0 0 0 0 0 -2.2881 0.1471 0.0394 N 0 0 0 0 0 0 -2.4905 1.1696 -0.8000 C 0 0 0 0 0 0 -3.3885 2.0012 -0.6820 O 0 0 0 0 0 0 -1.5249 1.1694 -1.9516 C 0 0 0 0 0 0 -0.1497 0.9989 -1.6767 C 0 0 0 0 0 0 0.7623 0.9622 -2.7393 C 0 0 0 0 0 0 0.3814 1.0624 -4.0208 N 0 0 0 0 0 0 -0.9223 1.2373 -4.3120 C 0 0 0 0 0 0 -1.9305 1.2963 -3.3104 C 0 0 0 0 0 0 -3.2856 1.4557 -3.7022 C 0 0 0 0 0 0 -3.6346 1.5625 -5.0609 C 0 0 0 0 0 0 -2.6371 1.5079 -6.0474 C 0 0 0 0 0 0 -1.2941 1.3434 -5.6655 C 0 0 0 0 0 0 2.2329 0.7964 -2.5217 C 0 0 0 0 0 0 2.9522 1.5610 -1.4325 C 0 0 0 0 0 0 3.1911 1.9075 -2.8817 C 0 0 0 0 0 0 -0.6952 -3.4848 -3.8907 H 0 0 0 0 0 0 -2.1848 -3.2479 -2.9879 H 0 0 0 0 0 0 -0.8088 -2.1412 -2.7618 H 0 0 0 0 0 0 -2.4065 -2.2537 -0.9388 H 0 0 0 0 0 0 -1.4024 -2.9173 3.1898 H 0 0 0 0 0 0 0.2149 -4.6286 2.5425 H 0 0 0 0 0 0 2.1782 -5.3948 1.5053 H 0 0 0 0 0 0 0.9198 -6.6427 1.5691 H 0 0 0 0 0 0 1.7377 -6.4612 -1.5975 H 0 0 0 0 0 0 2.9975 -7.7048 -1.6778 H 0 0 0 0 0 0 -3.5606 -1.6201 2.4697 H 0 0 0 0 0 0 -1.5196 -0.4734 -0.1643 H 0 0 0 0 0 0 0.2121 0.9278 -0.6602 H 0 0 0 0 0 0 -4.0828 1.5083 -2.9754 H 0 0 0 0 0 0 -4.6708 1.6922 -5.3443 H 0 0 0 0 0 0 -2.8994 1.5926 -7.0923 H 0 0 0 0 0 0 -0.5209 1.2991 -6.4164 H 0 0 0 0 0 0 2.5462 -0.2267 -2.7205 H 0 0 0 0 0 0 2.3811 2.2748 -0.8421 H 0 0 0 0 0 0 3.7617 1.0583 -0.9078 H 0 0 0 0 0 0 4.1509 1.6269 -3.3096 H 0 0 0 0 0 0 2.7609 2.8331 -3.2600 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 14 1 0 0 0 6 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 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 40 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 16 17 1 0 0 0 16 43 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 44 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 23 28 1 0 0 0 23 24 1 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 47 1 0 0 0 28 48 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 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 M END > ZINC01248556 > -26.029 > 0.000135064 > 1 > ZINC01248556-69 $$$$ ZINC01341242 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.9585 6.3055 0.9803 C 0 0 0 0 0 0 0.6999 4.8743 1.4042 C 0 0 0 0 0 0 -0.6238 4.4248 1.5999 C 0 0 0 0 0 0 -0.8652 3.0934 1.9932 C 0 0 0 0 0 0 0.2187 2.2167 2.1869 C 0 0 0 0 0 0 1.5428 2.6583 1.9978 C 0 0 0 0 0 0 1.7822 3.9902 1.6040 C 0 0 0 0 0 0 -0.1075 0.5156 2.6379 S 0 0 0 0 0 0 -1.2104 0.4780 3.6061 O 0 0 0 0 0 0 1.1684 -0.1629 2.9052 O 0 0 0 0 0 0 -0.7150 -0.1415 1.1865 N 0 0 1 0 0 0 0.2596 -0.4618 0.1451 C 0 0 0 0 0 0 -0.3402 -0.4070 -1.2212 C 0 0 0 0 0 0 -0.6613 -1.5012 -1.9110 N 0 0 0 0 0 0 -1.2103 -1.0423 -3.0857 N 0 0 0 0 0 0 -1.1830 0.2901 -3.0021 C 0 0 0 0 0 0 -0.6389 0.7461 -1.8559 N 0 0 0 0 0 0 -0.4514 2.1208 -1.4199 C 0 0 0 0 0 0 -1.7960 1.3830 -4.2433 S 0 0 0 0 0 0 -2.3499 0.1495 -5.4725 C 0 0 0 0 0 0 -2.9708 0.7477 -6.7345 C 0 0 0 0 0 0 -3.1891 0.0353 -7.7103 O 0 0 0 0 0 0 -3.2627 2.0520 -6.7207 N 0 0 0 0 0 0 -3.8514 2.7802 -7.8317 C 0 0 0 0 0 0 -3.8205 4.2803 -7.5975 C 0 0 0 0 0 0 -4.9784 5.0552 -7.8201 C 0 0 0 0 0 0 -4.9528 6.4467 -7.6025 C 0 0 0 0 0 0 -3.7687 7.0705 -7.1646 C 0 0 0 0 0 0 -2.6088 6.3026 -6.9462 C 0 0 0 0 0 0 -2.6339 4.9111 -7.1628 C 0 0 0 0 0 0 0.1879 6.9725 1.3683 H 0 0 0 0 0 0 1.9215 6.6557 1.3534 H 0 0 0 0 0 0 0.9632 6.3826 -0.1073 H 0 0 0 0 0 0 -1.4574 5.0968 1.4514 H 0 0 0 0 0 0 -1.8729 2.7335 2.1450 H 0 0 0 0 0 0 2.3655 1.9756 2.1544 H 0 0 0 0 0 0 2.7983 4.3294 1.4595 H 0 0 0 0 0 0 -1.2406 -0.9777 1.4361 H 0 0 0 0 0 0 0.6633 -1.4588 0.3282 H 0 0 0 0 0 0 1.1058 0.2237 0.1906 H 0 0 0 0 0 0 -0.3189 2.7798 -2.2777 H 0 0 0 0 0 0 -1.3263 2.4447 -0.8564 H 0 0 0 0 0 0 0.4337 2.2081 -0.7920 H 0 0 0 0 0 0 -1.5015 -0.4690 -5.7680 H 0 0 0 0 0 0 -3.0848 -0.5135 -5.0146 H 0 0 0 0 0 0 -3.0520 2.5665 -5.8779 H 0 0 0 0 0 0 -3.3067 2.5591 -8.7517 H 0 0 0 0 0 0 -4.8765 2.4366 -7.9798 H 0 0 0 0 0 0 -5.8920 4.5866 -8.1570 H 0 0 0 0 0 0 -5.8421 7.0362 -7.7733 H 0 0 0 0 0 0 -3.7494 8.1383 -7.0003 H 0 0 0 0 0 0 -1.6984 6.7818 -6.6163 H 0 0 0 0 0 0 -1.7366 4.3305 -7.0020 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 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 41 1 0 0 0 18 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 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 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01341242 > -53.5148 > 7.1108e-05 > 1 > 11_R_8_12_38 > 11_R_8_12_38 > ZINC01341242-70 $$$$ ZINC01446412 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.6400 0.3281 6.5465 C 0 0 0 0 0 0 1.4514 1.0789 6.6108 C 0 0 0 0 0 0 0.6593 1.2450 5.4584 C 0 0 0 0 0 0 1.0430 0.6577 4.2338 C 0 0 0 0 0 0 2.2454 -0.0875 4.1734 C 0 0 0 0 0 0 3.0364 -0.2526 5.3271 C 0 0 0 0 0 0 0.1953 0.8868 3.1185 N 0 0 0 0 0 0 0.1149 0.2404 1.9422 C 0 0 0 0 0 0 0.8230 -0.7177 1.6377 O 0 0 0 0 0 0 -0.9757 0.7395 0.9523 C 0 0 0 0 0 0 -0.9222 -0.0978 -0.3788 C 0 0 0 0 0 0 -1.8798 0.4129 -1.4734 C 0 0 0 0 0 0 -1.5498 1.8610 -1.8507 C 0 0 0 0 0 0 -1.5331 2.7541 -0.6061 C 0 0 0 0 0 0 -0.5916 2.1855 0.4765 C 0 0 0 0 0 0 -2.3263 0.6367 1.6162 N 0 0 0 0 0 0 -2.8974 -0.7399 1.6431 C 0 0 0 0 0 0 -3.6816 -1.1437 2.8558 C 0 0 0 0 0 0 -4.8974 -1.7431 3.0356 C 0 0 0 0 0 0 -5.0783 -1.8662 4.4412 C 0 0 0 0 0 0 -3.9533 -1.3458 5.0149 C 0 0 0 0 0 0 -3.0907 -0.9045 4.0605 O 0 0 0 0 0 0 -2.8558 1.6300 2.3875 C 0 0 0 0 0 0 -2.1497 2.4543 2.9742 O 0 0 0 0 0 0 -4.3866 1.7898 2.4354 C 0 0 0 0 0 0 -4.8723 3.1315 2.7425 N 0 0 0 0 0 0 -4.5118 4.3727 2.3713 C 0 0 0 0 0 0 -5.3507 5.2832 2.8277 N 0 0 0 0 0 0 -6.2817 4.5403 3.5262 N 0 0 0 0 0 0 -6.0126 3.2673 3.4677 N 0 0 0 0 0 0 -3.4045 4.6574 1.5992 N 0 0 0 0 0 0 3.2489 0.2000 7.4300 H 0 0 0 0 0 0 1.1465 1.5286 7.5445 H 0 0 0 0 0 0 -0.2506 1.8245 5.5246 H 0 0 0 0 0 0 2.5860 -0.5367 3.2527 H 0 0 0 0 0 0 3.9508 -0.8252 5.2727 H 0 0 0 0 0 0 -0.5117 1.6043 3.2459 H 0 0 0 0 0 0 -1.0787 -1.1641 -0.2253 H 0 0 0 0 0 0 0.0913 -0.0530 -0.7833 H 0 0 0 0 0 0 -1.7988 -0.2207 -2.3577 H 0 0 0 0 0 0 -2.9161 0.3443 -1.1439 H 0 0 0 0 0 0 -0.5757 1.8987 -2.3412 H 0 0 0 0 0 0 -2.2731 2.2372 -2.5756 H 0 0 0 0 0 0 -1.2151 3.7605 -0.8819 H 0 0 0 0 0 0 -2.5478 2.8516 -0.2235 H 0 0 0 0 0 0 0.4174 2.1583 0.0596 H 0 0 0 0 0 0 -0.5018 2.8963 1.2958 H 0 0 0 0 0 0 -3.5173 -0.8760 0.7573 H 0 0 0 0 0 0 -2.1020 -1.4803 1.5750 H 0 0 0 0 0 0 -5.5757 -2.0556 2.2544 H 0 0 0 0 0 0 -5.9213 -2.2899 4.9683 H 0 0 0 0 0 0 -3.6178 -1.2210 6.0351 H 0 0 0 0 0 0 -4.8181 1.4911 1.4805 H 0 0 0 0 0 0 -4.7884 1.1287 3.2005 H 0 0 0 0 0 0 -2.6137 4.0573 1.7985 H 0 0 0 0 0 0 -3.1775 5.6397 1.5806 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 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 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 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 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 2 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 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 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01446412 > -18.4372 > 6.48906e-05 > 1 > ZINC01446412-71 $$$$ ZINC01532360 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.4764 -13.6762 -8.3026 C 0 0 0 0 0 0 2.9554 -13.1467 -7.0910 C 0 0 0 0 0 0 2.3932 -11.9695 -6.5604 C 0 0 0 0 0 0 1.3397 -11.3042 -7.2389 C 0 0 0 0 0 0 0.8652 -11.8466 -8.4598 C 0 0 0 0 0 0 1.4325 -13.0259 -8.9856 C 0 0 0 0 0 0 -0.2112 -11.1917 -9.1911 C 0 0 0 0 0 0 -1.0657 -10.6657 -9.7675 N 0 0 0 0 0 0 0.7443 -10.1489 -6.7709 O 0 0 0 0 0 0 1.2281 -9.5523 -5.5797 C 0 0 0 0 0 0 0.3630 -8.3012 -5.3621 C 0 0 1 0 0 0 -0.6918 -8.5643 -5.4723 H 0 0 0 0 0 0 0.5973 -7.6169 -4.0075 C 0 0 0 0 0 0 0.4174 -5.3560 -2.9723 C 0 0 0 0 0 0 -0.2360 -3.9663 -3.1234 C 0 0 0 0 0 0 0.0918 -3.0843 -2.0110 N 0 0 0 0 0 0 -0.3586 -3.2487 -0.7585 C 0 0 0 0 0 0 -1.0260 -4.2332 -0.4508 O 0 0 0 0 0 0 -0.0260 -2.1760 0.2889 C 0 0 0 0 0 0 1.0938 -1.2434 -0.1588 C 0 0 0 0 0 0 0.7939 -0.0740 -0.8914 C 0 0 0 0 0 0 1.8308 0.7732 -1.3257 C 0 0 0 0 0 0 3.1693 0.4661 -1.0196 C 0 0 0 0 0 0 3.4733 -0.6906 -0.2753 C 0 0 0 0 0 0 2.4377 -1.5438 0.1534 C 0 0 0 0 0 0 4.1601 1.2958 -1.4500 O 0 0 0 0 0 0 0.7068 -7.3339 -6.3388 O 0 0 0 0 0 0 2.9090 -14.5804 -8.7086 H 0 0 0 0 0 0 3.7577 -13.6481 -6.5675 H 0 0 0 0 0 0 2.7935 -11.6033 -5.6280 H 0 0 0 0 0 0 1.0675 -13.4360 -9.9175 H 0 0 0 0 0 0 2.2863 -9.2955 -5.6593 H 0 0 0 0 0 0 1.1014 -10.2435 -4.7444 H 0 0 0 0 0 0 1.6704 -7.5309 -3.8244 H 0 0 0 0 0 0 0.1741 -8.2014 -3.1884 H 0 0 0 0 0 0 1.5042 -5.2535 -2.9733 H 0 0 0 0 0 0 0.1451 -5.8172 -2.0219 H 0 0 0 0 0 0 -1.3231 -4.0543 -3.1844 H 0 0 0 0 0 0 0.0918 -3.4852 -4.0463 H 0 0 0 0 0 0 0.6356 -2.2455 -2.1826 H 0 0 0 0 0 0 0.2526 -2.6648 1.2234 H 0 0 0 0 0 0 -0.9266 -1.5980 0.5001 H 0 0 0 0 0 0 -0.2300 0.1837 -1.1239 H 0 0 0 0 0 0 1.6007 1.6684 -1.8863 H 0 0 0 0 0 0 4.4969 -0.9314 -0.0271 H 0 0 0 0 0 0 2.6824 -2.4264 0.7272 H 0 0 0 0 0 0 5.0106 1.1190 -1.0777 H 0 0 0 0 0 0 0.7152 -7.7763 -7.1860 H 0 0 0 0 0 0 0.0016 -6.2662 -4.0563 N 0 3 0 0 0 0 -1.0043 -6.3475 -4.0756 H 0 0 0 0 0 0 0.3008 -5.9182 -4.9640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC01532360 > 11_R_27_10_13_12 > 7.81958 > 7.13336e-05 > 1 > 11_R_27_10_13_12 > 11_R_27_10_13_12 > ZINC01532360-72 $$$$ ZINC01532447 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -4.7998 2.7811 -2.8685 C 0 0 0 0 0 0 -5.3513 3.9507 -2.1607 N 0 0 0 0 0 0 -6.8364 4.0579 -2.0103 C 0 0 1 0 0 0 -7.1306 5.1071 -2.0877 H 0 0 0 0 0 0 -7.6693 3.2512 -3.0560 C 0 0 0 0 0 0 -7.7702 3.8796 -4.4646 C 0 0 0 0 0 0 -8.6791 3.0490 -5.3995 C 0 0 0 0 0 0 -7.2267 3.5583 -0.5975 C 0 0 0 0 0 0 -6.5439 2.6752 -0.0797 O 0 0 0 0 0 0 -8.2803 4.1506 -0.0106 N 0 0 0 0 0 0 -8.8460 3.8813 1.2659 C 0 0 0 0 0 0 -8.7377 2.6284 1.9168 C 0 0 0 0 0 0 -9.3418 2.4242 3.1719 C 0 0 0 0 0 0 -10.0674 3.4623 3.7877 C 0 0 0 0 0 0 -10.6728 3.2598 5.0449 C 0 0 0 0 0 0 -11.3999 4.3010 5.6537 C 0 0 0 0 0 0 -11.5244 5.5461 5.0080 C 0 0 0 0 0 0 -10.9219 5.7536 3.7518 C 0 0 0 0 0 0 -10.1918 4.7142 3.1375 C 0 0 0 0 0 0 -9.5862 4.9149 1.8802 C 0 0 0 0 0 0 -4.5810 4.7873 -1.4080 C 0 0 0 0 0 0 -5.0285 5.8363 -0.9415 O 0 0 0 0 0 0 -3.1252 4.4465 -1.0306 C 0 0 2 0 0 0 -2.5332 4.2634 -1.9272 H 0 0 0 0 0 0 -3.0633 3.2281 -0.0815 C 0 0 0 0 0 0 -1.6719 2.9912 0.4745 C 0 0 0 0 0 0 -0.6424 2.5208 -0.3693 C 0 0 0 0 0 0 0.6584 2.3418 0.1387 C 0 0 0 0 0 0 0.9338 2.6272 1.4892 C 0 0 0 0 0 0 -0.0935 3.0837 2.3361 C 0 0 0 0 0 0 -1.3955 3.2643 1.8320 C 0 0 0 0 0 0 -3.7174 2.7835 -2.9808 H 0 0 0 0 0 0 -5.0685 1.8625 -2.3430 H 0 0 0 0 0 0 -5.1859 2.7086 -3.8833 H 0 0 0 0 0 0 -7.3326 2.2149 -3.1125 H 0 0 0 0 0 0 -8.6921 3.1702 -2.6803 H 0 0 0 0 0 0 -8.1679 4.8915 -4.3676 H 0 0 0 0 0 0 -6.7761 3.9831 -4.9004 H 0 0 0 0 0 0 -8.2648 2.0472 -5.5302 H 0 0 0 0 0 0 -9.6640 2.9202 -4.9456 H 0 0 0 0 0 0 -9.4629 3.0859 -7.2942 H 0 0 0 0 0 0 -9.2889 4.5797 -6.6441 H 0 0 0 0 0 0 -8.6842 4.9367 -0.4935 H 0 0 0 0 0 0 -8.2038 1.8020 1.4721 H 0 0 0 0 0 0 -9.2494 1.4640 3.6591 H 0 0 0 0 0 0 -10.5852 2.3080 5.5493 H 0 0 0 0 0 0 -11.8638 4.1436 6.6174 H 0 0 0 0 0 0 -12.0841 6.3422 5.4787 H 0 0 0 0 0 0 -11.0266 6.7141 3.2690 H 0 0 0 0 0 0 -9.6908 5.8756 1.3982 H 0 0 0 0 0 0 -3.3773 2.3157 -0.5899 H 0 0 0 0 0 0 -3.7674 3.3472 0.7459 H 0 0 0 0 0 0 -0.8339 2.2785 -1.4052 H 0 0 0 0 0 0 1.4485 1.9713 -0.5007 H 0 0 0 0 0 0 1.9309 2.4773 1.8816 H 0 0 0 0 0 0 0.1196 3.2794 3.3787 H 0 0 0 0 0 0 -2.1727 3.5960 2.5075 H 0 0 0 0 0 0 -3.1871 5.9150 0.3539 H 0 0 0 0 0 0 -1.6473 5.3467 0.0855 H 0 0 0 0 0 0 -8.8577 3.6693 -6.7298 N 0 3 0 0 0 0 -7.9716 3.7616 -7.2067 H 0 0 0 0 0 0 -2.5225 5.6127 -0.3471 N 0 3 0 0 0 0 -2.3978 6.3737 -0.9966 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 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 8 1 0 0 0 5 6 1 0 0 0 5 35 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 39 1 0 0 0 7 40 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 43 1 0 0 0 11 20 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 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 50 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 23 62 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 41 60 1 0 0 0 42 60 1 0 0 0 58 62 1 0 0 0 59 62 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 M CHG 2 60 1 62 1 M END > ZINC01532447 > 3_S_2_8_5_4 > 23_S_62_21_25_24 > 54.5656 > 5.55346e-05 > 1 > 3_S_2_8_5_4 > 23_S_62_21_25_24 > 3_S_2_8_5_4 > 23_S_62_21_25_24 > ZINC01532447-73 $$$$ ZINC01534672 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.2327 3.7972 8.1189 C 0 0 0 0 0 0 -5.0023 3.3178 9.1991 C 0 0 0 0 0 0 -4.9822 4.0039 10.4323 C 0 0 0 0 0 0 -4.2148 5.1749 10.5813 C 0 0 0 0 0 0 -3.4443 5.6447 9.4998 C 0 0 0 0 0 0 -3.4426 4.9655 8.2584 C 0 0 0 0 0 0 -2.6122 5.5080 7.1377 C 0 0 0 0 0 0 -1.8906 6.4986 7.2608 O 0 0 0 0 0 0 -2.7364 4.7958 5.9866 O 0 0 0 0 0 0 -2.0183 5.1422 4.8651 C 0 0 0 0 0 0 -1.1232 4.2004 4.3133 C 0 0 0 0 0 0 -0.3669 4.5205 3.1674 C 0 0 0 0 0 0 -0.5132 5.7846 2.5636 C 0 0 0 0 0 0 -1.4191 6.7260 3.0899 C 0 0 0 0 0 0 -2.1774 6.4004 4.2338 C 0 0 0 0 0 0 0.4843 6.1986 1.1289 S 0 0 0 0 0 0 1.6364 5.2961 1.0608 O 0 0 0 0 0 0 0.6674 7.6562 1.0413 O 0 0 0 0 0 0 -0.5128 5.7857 -0.2026 N 0 0 2 0 0 0 -1.5005 6.7190 -0.7555 C 0 0 0 0 0 0 -0.8876 7.4772 -1.9513 C 0 0 0 0 0 0 -0.2405 9.7862 -1.2615 C 0 0 0 0 0 0 0.9274 10.6176 -0.6968 C 0 0 0 0 0 0 2.0173 10.5525 -1.6071 O 0 0 0 0 0 0 2.5175 9.2323 -1.7778 C 0 0 0 0 0 0 1.4032 8.3572 -2.3806 C 0 0 0 0 0 0 -5.7808 3.5503 11.5459 N 0 0 0 0 0 0 -5.7616 2.2835 12.0080 C 0 0 0 0 0 0 -4.9047 1.3658 11.5504 N 0 0 0 0 0 0 -4.2649 3.2625 7.1794 H 0 0 0 0 0 0 -5.6187 2.4405 9.0580 H 0 0 0 0 0 0 -4.1979 5.7214 11.5143 H 0 0 0 0 0 0 -2.8520 6.5421 9.6263 H 0 0 0 0 0 0 -1.0011 3.2333 4.7805 H 0 0 0 0 0 0 0.3369 3.8071 2.7614 H 0 0 0 0 0 0 -1.5176 7.6977 2.6297 H 0 0 0 0 0 0 -2.8642 7.1282 4.6430 H 0 0 0 0 0 0 -0.7396 4.7893 -0.2412 H 0 0 0 0 0 0 -2.3662 6.1468 -1.0938 H 0 0 0 0 0 0 -1.8590 7.3996 0.0187 H 0 0 0 0 0 0 -0.5091 6.7478 -2.6706 H 0 0 0 0 0 0 -1.6590 8.0385 -2.4824 H 0 0 0 0 0 0 -0.6009 10.2384 -2.1876 H 0 0 0 0 0 0 -1.0713 9.7959 -0.5545 H 0 0 0 0 0 0 1.2326 10.2604 0.2884 H 0 0 0 0 0 0 0.6267 11.6591 -0.5776 H 0 0 0 0 0 0 2.8656 8.8299 -0.8244 H 0 0 0 0 0 0 3.3794 9.2612 -2.4455 H 0 0 0 0 0 0 1.7649 7.3319 -2.4787 H 0 0 0 0 0 0 1.1533 8.7079 -3.3838 H 0 0 0 0 0 0 -6.1650 4.2514 12.1647 H 0 0 0 0 0 0 -6.6196 1.0007 13.3757 H 0 0 0 0 0 0 -4.2115 1.6318 10.8612 H 0 0 0 0 0 0 -4.8774 0.4120 11.8841 H 0 0 0 0 0 0 0.1990 8.3910 -1.5141 N 0 3 0 0 0 0 0.5007 8.0257 -0.6080 H 0 0 0 0 0 0 -6.6148 1.9274 12.9702 N 0 3 0 0 0 0 -7.3300 2.5601 13.3082 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 27 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 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 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 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 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 55 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 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 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 57 2 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 52 57 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC01534672 > 45.6422 > 0.00012804 > 1 > 19_S_16_20_38 > 19_S_16_20_38 > ZINC01534672-74 $$$$ ZINC01535967 3D Structure written by MMmdl. 49 49 0 0 1 0 999 V2000 3.9425 2.4541 -3.7948 C 0 0 0 0 0 0 2.9424 1.2965 -3.8251 C 0 0 0 0 0 0 3.6526 0.0719 -3.8029 O 0 0 0 0 0 0 2.9801 -1.0889 -3.7759 C 0 0 0 0 0 0 1.7540 -1.2090 -3.7565 O 0 0 0 0 0 0 3.9147 -2.3003 -3.7534 C 0 0 0 0 0 0 4.3768 -2.7317 -2.3403 C 0 0 1 0 0 0 3.4999 -3.0968 -1.8018 H 0 0 0 0 0 0 5.2865 -3.8862 -2.4104 C 0 0 0 0 0 0 6.0576 -4.8311 -2.4632 C 0 0 0 0 0 0 5.0102 -1.6360 -1.6020 N 0 0 0 0 0 0 4.5291 -1.0813 -0.4835 C 0 0 0 0 0 0 3.5488 -1.5276 0.1150 O 0 0 0 0 0 0 5.1929 0.2185 -0.0136 C 0 0 0 0 0 0 4.2633 1.1214 0.8326 C 0 0 0 0 0 0 3.0401 1.6148 0.0544 C 0 0 0 0 0 0 3.0784 2.6882 -0.5420 O 0 0 0 0 0 0 1.9738 0.8025 0.0678 N 0 0 0 0 0 0 0.7800 0.9242 -0.6796 C 0 0 0 0 0 0 0.1738 2.1702 -0.9628 C 0 0 0 0 0 0 -1.0083 2.2270 -1.7289 C 0 0 0 0 0 0 -1.6002 1.0386 -2.2134 C 0 0 0 0 0 0 -1.0051 -0.2067 -1.9122 C 0 0 0 0 0 0 0.1734 -0.2612 -1.1422 C 0 0 0 0 0 0 -2.8147 1.0951 -3.0241 C 0 0 0 0 0 0 -2.9261 1.9857 -4.0097 N 0 0 0 0 0 0 3.4258 3.4137 -3.7934 H 0 0 0 0 0 0 4.5617 2.4135 -2.8983 H 0 0 0 0 0 0 4.6029 2.4288 -4.6617 H 0 0 0 0 0 0 2.3266 1.3510 -4.7237 H 0 0 0 0 0 0 2.2758 1.3559 -2.9652 H 0 0 0 0 0 0 4.7801 -2.0705 -4.3758 H 0 0 0 0 0 0 3.4009 -3.1292 -4.2413 H 0 0 0 0 0 0 6.7304 -5.6592 -2.5010 H 0 0 0 0 0 0 5.8375 -1.2286 -2.0127 H 0 0 0 0 0 0 5.5473 0.7781 -0.8807 H 0 0 0 0 0 0 6.0752 -0.0435 0.5707 H 0 0 0 0 0 0 4.8220 1.9935 1.1739 H 0 0 0 0 0 0 3.9425 0.6003 1.7359 H 0 0 0 0 0 0 2.1728 -0.1125 0.4619 H 0 0 0 0 0 0 0.6145 3.0888 -0.5979 H 0 0 0 0 0 0 -1.4553 3.1909 -1.9297 H 0 0 0 0 0 0 -1.4240 -1.1291 -2.2903 H 0 0 0 0 0 0 0.6344 -1.2203 -0.9428 H 0 0 0 0 0 0 -4.6741 0.2380 -3.3289 H 0 0 0 0 0 0 -2.1223 2.5625 -4.2228 H 0 0 0 0 0 0 -3.7468 2.0793 -4.5882 H 0 0 0 0 0 0 -3.8242 0.2576 -2.7864 N 0 3 0 0 0 0 -3.7461 -0.3714 -1.9974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 3 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01535967 > 7_S_11_9_6_8 > -60.949 > 0.000137797 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC01535967-75 $$$$ ZINC01536785 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.5600 0.4273 3.6041 C 0 0 0 0 0 0 7.5070 1.5465 3.6177 C 0 0 0 0 0 0 6.1487 1.0887 3.0850 C 0 0 0 0 0 0 6.0532 0.1478 2.3003 O 0 0 0 0 0 0 5.0660 1.7580 3.5003 N 0 0 0 0 0 0 3.7038 1.3730 3.1473 C 0 0 0 0 0 0 3.4024 1.6019 1.6499 C 0 0 0 0 0 0 1.6822 1.2912 -0.1266 C 0 0 0 0 0 0 0.1721 1.0462 -0.2604 C 0 0 2 0 0 0 -0.0472 -0.0199 -0.1668 H 0 0 0 0 0 0 -0.4183 1.5780 -1.5741 C 0 0 0 0 0 0 -1.7533 1.1026 -1.6325 O 0 0 0 0 0 0 -2.5223 1.4434 -2.7244 C 0 0 0 0 0 0 -2.0669 2.2417 -3.8036 C 0 0 0 0 0 0 -2.9269 2.5406 -4.8783 C 0 0 0 0 0 0 -4.2484 2.0473 -4.8890 C 0 0 0 0 0 0 -5.1726 2.3458 -6.0036 C 0 0 0 0 0 0 -4.8461 3.0386 -6.9668 O 0 0 0 0 0 0 -6.5121 1.7636 -5.8900 C 0 0 0 0 0 0 -6.8653 0.9969 -4.8333 C 0 0 0 0 0 0 -5.9930 0.7523 -3.7931 O 0 0 0 0 0 0 -4.7110 1.2514 -3.8213 C 0 0 0 0 0 0 -3.8453 0.9565 -2.7496 C 0 0 0 0 0 0 -8.2190 0.4282 -4.6721 C 0 0 0 0 0 0 -9.3459 0.9978 -5.3088 C 0 0 0 0 0 0 -10.6204 0.4206 -5.1462 C 0 0 0 0 0 0 -10.7813 -0.7319 -4.3514 C 0 0 0 0 0 0 -9.6610 -1.3023 -3.7147 C 0 0 0 0 0 0 -8.3863 -0.7255 -3.8756 C 0 0 0 0 0 0 -12.1533 -1.3501 -4.1771 C 0 0 0 0 0 0 -0.4242 1.7446 0.8189 O 0 0 0 0 0 0 8.2348 -0.4317 4.1924 H 0 0 0 0 0 0 8.7571 0.0789 2.5893 H 0 0 0 0 0 0 9.5050 0.7758 4.0212 H 0 0 0 0 0 0 7.8550 2.3841 3.0124 H 0 0 0 0 0 0 7.3922 1.9169 4.6370 H 0 0 0 0 0 0 5.2056 2.5090 4.1630 H 0 0 0 0 0 0 3.0143 1.9457 3.7695 H 0 0 0 0 0 0 3.5643 0.3223 3.4126 H 0 0 0 0 0 0 4.1356 1.1011 1.0161 H 0 0 0 0 0 0 3.4654 2.6671 1.4207 H 0 0 0 0 0 0 2.2516 0.6322 -0.7847 H 0 0 0 0 0 0 1.9112 2.3180 -0.4195 H 0 0 0 0 0 0 -0.3786 2.6686 -1.6105 H 0 0 0 0 0 0 0.1464 1.1849 -2.4216 H 0 0 0 0 0 0 -1.0653 2.6412 -3.8395 H 0 0 0 0 0 0 -2.5735 3.1507 -5.6987 H 0 0 0 0 0 0 -7.1972 1.9650 -6.6982 H 0 0 0 0 0 0 -4.2085 0.3464 -1.9357 H 0 0 0 0 0 0 -9.2569 1.8865 -5.9149 H 0 0 0 0 0 0 -11.4749 0.8683 -5.6335 H 0 0 0 0 0 0 -9.7740 -2.1852 -3.1020 H 0 0 0 0 0 0 -7.5367 -1.1788 -3.3864 H 0 0 0 0 0 0 -12.6616 -0.9040 -3.3220 H 0 0 0 0 0 0 -12.7680 -1.1906 -5.0635 H 0 0 0 0 0 0 -12.0791 -2.4252 -4.0104 H 0 0 0 0 0 0 -1.3636 1.7774 0.6461 H 0 0 0 0 0 0 2.0673 1.0909 1.2850 N 0 3 0 0 0 0 1.3329 1.5774 1.7930 H 0 0 0 0 0 0 1.9993 0.1093 1.5098 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 2 0 0 0 3 5 1 0 0 0 5 6 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 40 1 0 0 0 7 41 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 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 23 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 22 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 48 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 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 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC01536785 > 9_R_31_11_8_10 > -10.5703 > 6.79819e-05 > 1 > 9_R_31_11_8_10 > 9_R_31_11_8_10 > ZINC01536785-76 $$$$ ZINC01537299 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.1362 5.7435 1.1935 C 0 0 0 0 0 0 1.0477 4.6715 1.3299 C 0 0 0 0 0 0 1.4428 3.4297 0.6757 N 0 0 0 0 0 0 2.1523 2.4455 1.2424 C 0 0 0 0 0 0 2.5510 2.4865 2.4042 O 0 0 0 0 0 0 2.4427 1.2265 0.3619 C 0 0 1 0 0 0 3.3743 1.3927 -0.1813 H 0 0 0 0 0 0 2.5107 -0.1072 1.1263 C 0 0 1 0 0 0 1.8237 -0.1009 1.9758 H 0 0 0 0 0 0 2.0183 -1.0941 0.0861 C 0 0 1 0 0 0 1.5377 -1.9664 0.5321 H 0 0 0 0 0 0 1.0303 -0.2574 -0.7411 C 0 0 2 0 0 0 0.9221 -0.5826 -1.7779 H 0 0 0 0 0 0 1.4027 1.0849 -0.6103 O 0 0 0 0 0 0 -0.3384 -0.3923 -0.1611 N 0 0 0 0 0 0 -1.1053 0.5249 0.5305 C 0 0 0 0 0 0 -2.2826 0.0994 0.9090 N 0 0 0 0 0 0 -2.3349 -1.2001 0.4239 C 0 0 0 0 0 0 -1.1280 -1.5176 -0.2519 C 0 0 0 0 0 0 -0.8292 -2.7030 -0.8530 N 0 0 0 0 0 0 -1.8321 -3.5723 -0.7349 C 0 0 0 0 0 0 -3.0154 -3.4123 -0.1307 N 0 0 0 0 0 0 -3.3019 -2.2331 0.4612 C 0 0 0 0 0 0 -4.4901 -2.0908 1.0606 N 0 0 0 0 0 0 -1.5872 -4.7886 -1.3179 N 0 0 0 0 0 0 -2.4846 -5.9330 -1.3465 C 0 0 0 0 0 0 -1.8702 -7.1263 -2.0890 C 0 0 0 0 0 0 -2.8073 -8.3185 -2.1177 C 0 0 0 0 0 0 -2.7644 -9.2791 -1.0848 C 0 0 0 0 0 0 -3.6381 -10.3842 -1.1108 C 0 0 0 0 0 0 -4.5569 -10.5323 -2.1666 C 0 0 0 0 0 0 -4.6035 -9.5750 -3.1974 C 0 0 0 0 0 0 -3.7310 -8.4690 -3.1739 C 0 0 0 0 0 0 -5.3958 -11.5943 -2.1903 F 0 0 0 0 0 0 3.1338 -1.5253 -0.6638 O 0 0 0 0 0 0 3.8279 -0.4604 1.5532 O 0 0 0 0 0 0 3.0636 5.4270 1.6728 H 0 0 0 0 0 0 2.3547 5.9613 0.1477 H 0 0 0 0 0 0 1.8241 6.6744 1.6676 H 0 0 0 0 0 0 0.1212 5.0247 0.8761 H 0 0 0 0 0 0 0.8269 4.4924 2.3845 H 0 0 0 0 0 0 1.1668 3.2803 -0.2857 H 0 0 0 0 0 0 -0.7699 1.5289 0.7522 H 0 0 0 0 0 0 -4.7030 -1.2083 1.5021 H 0 0 0 0 0 0 -5.1436 -2.8573 1.0584 H 0 0 0 0 0 0 -0.6839 -4.8720 -1.7581 H 0 0 0 0 0 0 -2.7292 -6.2143 -0.3211 H 0 0 0 0 0 0 -3.4198 -5.6352 -1.8229 H 0 0 0 0 0 0 -1.6227 -6.8453 -3.1136 H 0 0 0 0 0 0 -0.9335 -7.4230 -1.6151 H 0 0 0 0 0 0 -2.0644 -9.1711 -0.2688 H 0 0 0 0 0 0 -3.6076 -11.1206 -0.3217 H 0 0 0 0 0 0 -5.3115 -9.6926 -4.0041 H 0 0 0 0 0 0 -3.7757 -7.7368 -3.9673 H 0 0 0 0 0 0 3.8512 -1.4378 -0.0383 H 0 0 0 0 0 0 4.0812 0.1501 2.2359 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 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 24 44 1 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 26 47 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 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 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC01537299 > 6_R_14_4_8_7 > 8_R_36_6_10_9 > 10_S_35_12_8_11 > 12_S_14_15_10_13 > -9.27321 > 0.000103181 > 1 > 6_R_14_4_8_7 > 8_R_36_6_10_9 > 10_S_35_12_8_11 > 12_S_14_15_10_13 > 6_R_14_4_8_7 > 8_R_36_6_10_9 > 10_S_35_12_8_11 > 12_S_14_15_10_13 > ZINC01537299-77 $$$$ ZINC01538457 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 6.6142 2.1394 -4.0210 C 0 0 0 0 0 0 5.7848 1.8443 -5.2804 C 0 0 0 0 0 0 4.5205 1.1691 -4.9522 N 0 0 0 0 0 0 4.5901 -0.2993 -4.9789 C 0 0 0 0 0 0 4.2880 -0.8600 -6.3781 C 0 0 0 0 0 0 3.4061 1.8800 -4.6436 C 0 0 0 0 0 0 3.4040 3.1105 -4.6160 O 0 0 0 0 0 0 2.1033 1.1317 -4.3054 C 0 0 0 0 0 0 0.8706 2.0546 -4.2330 C 0 0 0 0 0 0 -0.3387 1.3060 -3.8976 N 0 0 0 0 0 0 -1.5777 1.7945 -4.0278 C 0 0 0 0 0 0 -1.8158 2.9290 -4.4341 O 0 0 0 0 0 0 -2.6849 0.8944 -3.5623 C 0 0 0 0 0 0 -2.6038 -0.5094 -3.7056 C 0 0 0 0 0 0 -3.6698 -1.3249 -3.2798 C 0 0 0 0 0 0 -4.8270 -0.7476 -2.7219 C 0 0 0 0 0 0 -4.9300 0.6594 -2.5906 C 0 0 0 0 0 0 -3.8535 1.4626 -3.0131 C 0 0 0 0 0 0 -6.0238 1.3175 -2.0745 O 0 0 0 0 0 0 -7.1822 0.5630 -1.7505 C 0 0 0 0 0 0 -8.3231 1.4629 -1.3036 C 0 0 0 0 0 0 -9.3283 0.9659 -0.4472 C 0 0 0 0 0 0 -10.3913 1.7986 -0.0388 C 0 0 0 0 0 0 -10.4614 3.1357 -0.4920 C 0 0 0 0 0 0 -9.4611 3.6301 -1.3586 C 0 0 0 0 0 0 -8.3997 2.7957 -1.7626 C 0 0 0 0 0 0 -11.5592 4.0028 -0.0692 C 0 0 0 0 0 0 -11.9352 4.0401 1.2092 N 0 0 0 0 0 0 6.8579 1.2263 -3.4776 H 0 0 0 0 0 0 7.5524 2.6293 -4.2826 H 0 0 0 0 0 0 6.0771 2.8027 -3.3418 H 0 0 0 0 0 0 6.3700 1.2297 -5.9654 H 0 0 0 0 0 0 5.5952 2.7729 -5.8229 H 0 0 0 0 0 0 5.5895 -0.6168 -4.6772 H 0 0 0 0 0 0 3.9257 -0.7472 -4.2401 H 0 0 0 0 0 0 4.3566 -1.9482 -6.3816 H 0 0 0 0 0 0 3.2879 -0.5919 -6.7183 H 0 0 0 0 0 0 4.9982 -0.4865 -7.1167 H 0 0 0 0 0 0 2.2426 0.6287 -3.3486 H 0 0 0 0 0 0 1.9261 0.3650 -5.0586 H 0 0 0 0 0 0 0.7353 2.5666 -5.1887 H 0 0 0 0 0 0 1.0192 2.8336 -3.4825 H 0 0 0 0 0 0 -0.2443 0.3897 -3.4917 H 0 0 0 0 0 0 -1.7349 -0.9697 -4.1539 H 0 0 0 0 0 0 -3.6027 -2.3979 -3.3899 H 0 0 0 0 0 0 -5.6204 -1.4091 -2.4105 H 0 0 0 0 0 0 -3.9251 2.5377 -2.9212 H 0 0 0 0 0 0 -7.5189 -0.0056 -2.6189 H 0 0 0 0 0 0 -6.9496 -0.1425 -0.9511 H 0 0 0 0 0 0 -9.2832 -0.0582 -0.1014 H 0 0 0 0 0 0 -11.1559 1.3954 0.6114 H 0 0 0 0 0 0 -9.4855 4.6534 -1.7084 H 0 0 0 0 0 0 -7.6329 3.1816 -2.4224 H 0 0 0 0 0 0 -12.9436 5.3993 -0.7178 H 0 0 0 0 0 0 -11.3909 3.5152 1.8817 H 0 0 0 0 0 0 -12.6958 4.6075 1.5512 H 0 0 0 0 0 0 -12.1960 4.7661 -0.9576 N 0 3 0 0 0 0 -11.9382 4.6792 -1.9326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 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 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 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 19 1 0 0 0 18 47 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 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 57 2 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01538457 > 7.13795 > 0.000100347 > 1 > ZINC01538457-78 $$$$ ZINC01539449 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -17.4100 10.9652 -3.7064 C 0 0 0 0 0 0 -16.5090 11.3996 -2.5475 C 0 0 0 0 0 0 -15.4306 10.4876 -2.4282 O 0 0 0 0 0 0 -14.5142 10.6812 -1.4685 C 0 0 0 0 0 0 -14.5216 11.6069 -0.6547 O 0 0 0 0 0 0 -13.4259 9.6078 -1.4820 C 0 0 0 0 0 0 -12.4762 9.8608 -0.4573 O 0 0 0 0 0 0 -11.4615 9.0121 -0.2875 C 0 0 0 0 0 0 -11.2697 8.0015 -0.9656 O 0 0 0 0 0 0 -10.5369 9.4317 0.8704 C 0 0 1 0 0 0 -10.2581 10.4643 0.6591 H 0 0 0 0 0 0 -11.2852 9.4303 2.2164 C 0 0 0 0 0 0 -9.2403 8.6257 0.9431 C 0 0 0 0 0 0 -8.0111 9.2538 0.6493 C 0 0 0 0 0 0 -6.8060 8.5286 0.7190 C 0 0 0 0 0 0 -6.8139 7.1675 1.0980 C 0 0 0 0 0 0 -8.0418 6.5367 1.3817 C 0 0 0 0 0 0 -9.2466 7.2618 1.3126 C 0 0 0 0 0 0 -5.6579 6.4262 1.1386 O 0 0 0 0 0 0 -4.6774 6.7186 2.0256 C 0 0 0 0 0 0 -4.7332 7.6245 2.8585 O 0 0 0 0 0 0 -3.4952 5.8106 1.8997 C 0 0 0 0 0 0 -2.3805 6.0121 2.7472 C 0 0 0 0 0 0 -1.2484 5.1792 2.6598 C 0 0 0 0 0 0 -1.2311 4.1245 1.7239 C 0 0 0 0 0 0 -2.3233 3.9209 0.8582 C 0 0 0 0 0 0 -3.4527 4.7584 0.9515 C 0 0 0 0 0 0 -0.0805 3.2621 1.6109 N 0 0 0 0 0 0 0.4829 2.6421 2.6675 C 0 0 0 0 0 0 1.6094 1.9488 2.4916 N 0 0 0 0 0 0 -18.2499 11.6505 -3.8215 H 0 0 0 0 0 0 -16.8597 10.9506 -4.6475 H 0 0 0 0 0 0 -17.8144 9.9671 -3.5367 H 0 0 0 0 0 0 -17.0785 11.4248 -1.6171 H 0 0 0 0 0 0 -16.1263 12.4059 -2.7250 H 0 0 0 0 0 0 -12.9357 9.6052 -2.4563 H 0 0 0 0 0 0 -13.8870 8.6302 -1.3355 H 0 0 0 0 0 0 -12.1698 10.0677 2.1814 H 0 0 0 0 0 0 -11.6128 8.4291 2.4961 H 0 0 0 0 0 0 -10.6458 9.8077 3.0143 H 0 0 0 0 0 0 -7.9858 10.2960 0.3653 H 0 0 0 0 0 0 -5.8750 9.0234 0.4845 H 0 0 0 0 0 0 -8.0648 5.4915 1.6520 H 0 0 0 0 0 0 -10.1800 6.7621 1.5282 H 0 0 0 0 0 0 -2.3897 6.8228 3.4647 H 0 0 0 0 0 0 -0.4010 5.3771 3.3016 H 0 0 0 0 0 0 -2.3186 3.1268 0.1245 H 0 0 0 0 0 0 -4.2851 4.5838 0.2830 H 0 0 0 0 0 0 0.1505 2.9051 0.6941 H 0 0 0 0 0 0 0.3541 2.2271 4.6984 H 0 0 0 0 0 0 2.0967 1.9468 1.6040 H 0 0 0 0 0 0 2.0546 1.4412 3.2442 H 0 0 0 0 0 0 -0.0533 2.6780 3.8912 N 0 3 0 0 0 0 -0.9297 3.1684 4.0332 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 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 13 1 0 0 0 12 38 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 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 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 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 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 29 53 2 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01539449 > 10_S_8_13_12_11 > 14.7005 > 8.05389e-05 > 1 > 10_S_8_13_12_11 > 10_S_8_13_12_11 > ZINC01539449-79 $$$$ ZINC01541278 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 8.7278 6.9779 -2.9008 C 0 0 0 0 0 0 8.2525 5.6426 -2.9040 O 0 0 0 0 0 0 7.0365 5.3871 -2.4014 C 0 0 0 0 0 0 6.2788 6.2274 -1.9149 O 0 0 0 0 0 0 6.6752 3.9026 -2.4863 C 0 0 0 0 0 0 5.3489 3.6919 -2.0180 O 0 0 0 0 0 0 4.8444 2.4131 -2.0599 C 0 0 0 0 0 0 3.4945 2.2505 -1.6943 C 0 0 0 0 0 0 2.8916 0.9782 -1.7076 C 0 0 0 0 0 0 3.6375 -0.1624 -2.0716 C 0 0 0 0 0 0 4.9902 -0.0034 -2.4540 C 0 0 0 0 0 0 5.5905 1.2723 -2.4458 C 0 0 0 0 0 0 2.9766 -1.5113 -2.0849 C 0 0 0 0 0 0 1.8038 -1.6184 -2.4366 O 0 0 0 0 0 0 3.7616 -2.5005 -1.6179 N 0 0 0 0 0 0 3.4606 -3.8037 -1.5026 C 0 0 0 0 0 0 2.4158 -4.3328 -1.8711 O 0 0 0 0 0 0 4.4642 -4.5075 -0.9437 N 0 0 0 0 0 0 4.4635 -5.8967 -0.6340 C 0 0 0 0 0 0 3.2925 -6.6042 -0.2652 C 0 0 0 0 0 0 3.3490 -7.9801 0.0316 C 0 0 0 0 0 0 4.5797 -8.6696 -0.0196 C 0 0 0 0 0 0 5.7555 -7.9626 -0.3575 C 0 0 0 0 0 0 5.6961 -6.5852 -0.6574 C 0 0 0 0 0 0 4.6298 -10.1022 0.2700 C 0 0 0 0 0 0 3.7262 -10.9268 -0.2596 N 0 0 0 0 0 0 8.0701 7.6261 -3.4817 H 0 0 0 0 0 0 8.7878 7.3671 -1.8834 H 0 0 0 0 0 0 9.7238 7.0205 -3.3413 H 0 0 0 0 0 0 7.3831 3.3351 -1.8820 H 0 0 0 0 0 0 6.7652 3.5756 -3.5227 H 0 0 0 0 0 0 2.9143 3.1167 -1.4085 H 0 0 0 0 0 0 1.8493 0.8794 -1.4356 H 0 0 0 0 0 0 5.5750 -0.8514 -2.7778 H 0 0 0 0 0 0 6.6240 1.3533 -2.7468 H 0 0 0 0 0 0 4.6572 -2.1776 -1.3033 H 0 0 0 0 0 0 5.3286 -4.0225 -0.7718 H 0 0 0 0 0 0 2.3344 -6.1042 -0.2067 H 0 0 0 0 0 0 2.4370 -8.4917 0.3081 H 0 0 0 0 0 0 6.7078 -8.4722 -0.4127 H 0 0 0 0 0 0 6.6057 -6.0668 -0.9283 H 0 0 0 0 0 0 5.6645 -11.5814 1.2791 H 0 0 0 0 0 0 3.0523 -10.5432 -0.9111 H 0 0 0 0 0 0 3.6975 -11.9188 -0.0783 H 0 0 0 0 0 0 5.5779 -10.5994 1.0645 N 0 3 0 0 0 0 6.2094 -9.9547 1.5217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 45 2 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01541278 > -11.2312 > 6.02743e-05 > 1 > ZINC01541278-80 $$$$ ZINC01541284 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.5760 9.0245 -1.4419 C 0 0 0 0 0 0 -1.9428 8.4086 -2.7072 C 0 0 0 0 0 0 -0.4976 8.9180 -2.8370 C 0 0 0 0 0 0 -2.7226 8.7934 -3.9820 C 0 0 0 0 0 0 -1.7993 6.9883 -2.5862 O 0 0 0 0 0 0 -2.8371 6.1248 -2.4496 C 0 0 0 0 0 0 -4.0311 6.4232 -2.4050 O 0 0 0 0 0 0 -2.3554 4.6767 -2.3475 C 0 0 0 0 0 0 -3.4654 3.7929 -2.2479 O 0 0 0 0 0 0 -3.2107 2.4438 -2.1663 C 0 0 0 0 0 0 -4.3266 1.5879 -2.1140 C 0 0 0 0 0 0 -4.1660 0.1924 -2.0289 C 0 0 0 0 0 0 -2.8706 -0.3759 -2.0025 C 0 0 0 0 0 0 -1.7499 0.4802 -2.0395 C 0 0 0 0 0 0 -1.9141 1.8765 -2.1263 C 0 0 0 0 0 0 -2.6256 -1.7729 -1.8870 N 0 0 0 0 0 0 -3.4371 -2.7885 -2.2385 C 0 0 0 0 0 0 -4.5095 -2.6333 -2.8123 O 0 0 0 0 0 0 -2.9073 -3.9785 -1.9081 N 0 0 0 0 0 0 -3.4559 -5.1968 -2.0835 C 0 0 0 0 0 0 -4.5808 -5.4422 -2.5125 O 0 0 0 0 0 0 -2.6021 -6.3451 -1.6183 C 0 0 0 0 0 0 -1.2019 -6.3576 -1.8231 C 0 0 0 0 0 0 -0.4314 -7.4710 -1.4225 C 0 0 0 0 0 0 -1.0541 -8.5903 -0.8241 C 0 0 0 0 0 0 -2.4522 -8.5826 -0.6240 C 0 0 0 0 0 0 -3.2177 -7.4687 -1.0235 C 0 0 0 0 0 0 -0.2646 -9.7580 -0.4318 C 0 0 0 0 0 0 0.8842 -9.6082 0.2278 N 0 0 0 0 0 0 -2.0356 8.7285 -0.5425 H 0 0 0 0 0 0 -2.5659 10.1138 -1.4882 H 0 0 0 0 0 0 -3.6162 8.7240 -1.3145 H 0 0 0 0 0 0 -0.0033 8.4927 -3.7113 H 0 0 0 0 0 0 -0.4651 10.0034 -2.9378 H 0 0 0 0 0 0 0.0978 8.6520 -1.9628 H 0 0 0 0 0 0 -3.7673 8.4856 -3.9338 H 0 0 0 0 0 0 -2.7186 9.8730 -4.1342 H 0 0 0 0 0 0 -2.2853 8.3346 -4.8692 H 0 0 0 0 0 0 -1.7175 4.5812 -1.4685 H 0 0 0 0 0 0 -1.7631 4.4395 -3.2318 H 0 0 0 0 0 0 -5.3207 2.0107 -2.1383 H 0 0 0 0 0 0 -5.0560 -0.4173 -1.9788 H 0 0 0 0 0 0 -0.7484 0.0781 -2.0110 H 0 0 0 0 0 0 -1.0289 2.4926 -2.1595 H 0 0 0 0 0 0 -1.7165 -1.9962 -1.5241 H 0 0 0 0 0 0 -2.0144 -3.9664 -1.4559 H 0 0 0 0 0 0 -0.7154 -5.5285 -2.3191 H 0 0 0 0 0 0 0.6343 -7.4709 -1.6096 H 0 0 0 0 0 0 -2.9518 -9.4247 -0.1634 H 0 0 0 0 0 0 -4.2924 -7.4730 -0.8841 H 0 0 0 0 0 0 -0.1946 -11.8276 -0.4687 H 0 0 0 0 0 0 1.1573 -8.6786 0.5180 H 0 0 0 0 0 0 1.4724 -10.3816 0.5003 H 0 0 0 0 0 0 -0.6860 -10.9865 -0.7318 N 0 3 0 0 0 0 -1.5237 -11.0829 -1.2924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 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 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 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 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 1 0 0 0 28 54 2 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01541284 > -10.1302 > 8.91157e-05 > 1 > ZINC01541284-81 $$$$ ZINC01541286 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.6397 9.1203 -2.0640 C 0 0 0 0 0 0 -1.8220 8.4126 -2.7364 C 0 0 0 0 0 0 -1.9627 8.8052 -4.2142 C 0 0 0 0 0 0 -1.6037 7.0110 -2.6364 O 0 0 0 0 0 0 -2.6406 6.1681 -2.4638 C 0 0 0 0 0 0 -3.8251 6.4973 -2.3877 O 0 0 0 0 0 0 -2.1851 4.7108 -2.3709 C 0 0 0 0 0 0 -3.3094 3.8510 -2.2308 O 0 0 0 0 0 0 -3.0805 2.4971 -2.1519 C 0 0 0 0 0 0 -4.2117 1.6652 -2.0591 C 0 0 0 0 0 0 -4.0777 0.2669 -1.9734 C 0 0 0 0 0 0 -2.7943 -0.3286 -1.9874 C 0 0 0 0 0 0 -1.6578 0.5036 -2.0651 C 0 0 0 0 0 0 -1.7955 1.9027 -2.1523 C 0 0 0 0 0 0 -2.5749 -1.7300 -1.8742 N 0 0 0 0 0 0 -3.4188 -2.7294 -2.1947 C 0 0 0 0 0 0 -4.5059 -2.5536 -2.7336 O 0 0 0 0 0 0 -2.9035 -3.9292 -1.8769 N 0 0 0 0 0 0 -3.4831 -5.1362 -2.0292 C 0 0 0 0 0 0 -4.6264 -5.3592 -2.4200 O 0 0 0 0 0 0 -2.6388 -6.3007 -1.5876 C 0 0 0 0 0 0 -1.2466 -6.3436 -1.8382 C 0 0 0 0 0 0 -0.4870 -7.4717 -1.4585 C 0 0 0 0 0 0 -1.1130 -8.5755 -0.8353 C 0 0 0 0 0 0 -2.5033 -8.5375 -0.5895 C 0 0 0 0 0 0 -3.2579 -7.4090 -0.9683 C 0 0 0 0 0 0 -0.3359 -9.7583 -0.4644 C 0 0 0 0 0 0 0.8370 -9.6306 0.1565 N 0 0 0 0 0 0 0.3033 8.8696 -2.5505 H 0 0 0 0 0 0 -0.7587 10.2034 -2.1025 H 0 0 0 0 0 0 -0.5607 8.8352 -1.0147 H 0 0 0 0 0 0 -2.7311 8.6962 -2.2027 H 0 0 0 0 0 0 -2.8181 8.3066 -4.6714 H 0 0 0 0 0 0 -2.1163 9.8793 -4.3205 H 0 0 0 0 0 0 -1.0738 8.5353 -4.7848 H 0 0 0 0 0 0 -1.5206 4.6054 -1.5130 H 0 0 0 0 0 0 -1.6274 4.4579 -3.2732 H 0 0 0 0 0 0 -5.1970 2.1087 -2.0523 H 0 0 0 0 0 0 -4.9781 -0.3238 -1.8913 H 0 0 0 0 0 0 -0.6645 0.0806 -2.0679 H 0 0 0 0 0 0 -0.8990 2.4998 -2.2174 H 0 0 0 0 0 0 -1.6593 -1.9712 -1.5404 H 0 0 0 0 0 0 -1.9961 -3.9345 -1.4543 H 0 0 0 0 0 0 -0.7594 -5.5267 -2.3533 H 0 0 0 0 0 0 0.5718 -7.4948 -1.6805 H 0 0 0 0 0 0 -3.0051 -9.3673 -0.1093 H 0 0 0 0 0 0 -4.3273 -7.3902 -0.7937 H 0 0 0 0 0 0 -0.3107 -11.8290 -0.4951 H 0 0 0 0 0 0 1.1390 -8.7060 0.4338 H 0 0 0 0 0 0 1.4174 -10.4154 0.4127 H 0 0 0 0 0 0 -0.7927 -10.9787 -0.7454 N 0 3 0 0 0 0 -1.6502 -11.0592 -1.2778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 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 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 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 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 51 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01541286 > -12.2601 > 9.60882e-05 > 1 > ZINC01541286-82 $$$$ ZINC01541498 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 5.1274 0.9038 -0.2168 C 0 0 0 0 0 0 5.8587 2.1714 0.2043 C 0 0 0 0 0 0 7.2644 2.1931 0.0866 C 0 0 0 0 0 0 7.9966 3.3194 0.4979 C 0 0 0 0 0 0 7.3282 4.4224 1.0506 C 0 0 0 0 0 0 5.9249 4.4219 1.1829 C 0 0 0 0 0 0 5.1745 3.3012 0.7307 C 0 0 0 0 0 0 3.6486 3.3259 0.7727 C 0 0 0 0 0 0 3.0231 3.6931 -0.5903 C 0 0 1 0 0 0 3.1877 2.8911 -1.3097 H 0 0 0 0 0 0 1.5263 3.9437 -0.4466 C 0 0 0 0 0 0 1.1357 5.1083 -0.4022 O 0 0 0 0 0 0 0.7365 2.8687 -0.3692 N 0 0 0 0 0 0 -0.7021 2.7619 -0.1275 C 0 0 0 0 0 0 -1.4891 3.4845 -1.2384 C 0 0 0 0 0 0 -1.0605 3.3542 1.2523 C 0 0 0 0 0 0 -1.0475 1.2493 -0.1746 C 0 0 0 0 0 0 -0.3892 0.4632 0.8682 N 0 0 0 0 0 0 0.8721 0.0208 0.8960 C 0 0 0 0 0 0 1.7119 0.3230 0.0399 O 0 0 0 0 0 0 1.1982 -0.8486 2.0818 C 0 0 0 0 0 0 2.4221 -1.5424 2.1377 C 0 0 0 0 0 0 2.7020 -2.3366 3.2629 C 0 0 0 0 0 0 1.7475 -2.4018 4.2947 C 0 0 0 0 0 0 1.9917 -3.1864 5.4410 C 0 0 0 0 0 0 1.0303 -3.2453 6.4673 C 0 0 0 0 0 0 -0.1705 -2.5220 6.3465 C 0 0 0 0 0 0 -0.4069 -1.7406 5.1984 C 0 0 0 0 0 0 0.5400 -1.6683 4.1599 C 0 0 0 0 0 0 0.2808 -0.9090 3.0751 N 0 0 0 0 0 0 5.2760 5.6243 1.8555 C 0 0 0 0 0 0 9.3524 3.3539 0.3766 O 0 0 0 0 0 0 4.4905 1.0687 -1.0837 H 0 0 0 0 0 0 5.8309 0.1135 -0.4824 H 0 0 0 0 0 0 4.5185 0.5166 0.6005 H 0 0 0 0 0 0 7.7857 1.3363 -0.3164 H 0 0 0 0 0 0 7.9143 5.2654 1.3908 H 0 0 0 0 0 0 3.2981 4.0054 1.5500 H 0 0 0 0 0 0 3.2800 2.3535 1.1006 H 0 0 0 0 0 0 1.1931 1.9560 -0.3954 H 0 0 0 0 0 0 -2.5639 3.3464 -1.1116 H 0 0 0 0 0 0 -1.3092 4.5601 -1.2360 H 0 0 0 0 0 0 -1.2293 3.1081 -2.2285 H 0 0 0 0 0 0 -0.4759 2.9074 2.0572 H 0 0 0 0 0 0 -0.8917 4.4312 1.2868 H 0 0 0 0 0 0 -2.1132 3.1911 1.4873 H 0 0 0 0 0 0 -2.1237 1.1125 -0.0546 H 0 0 0 0 0 0 -0.8034 0.8256 -1.1513 H 0 0 0 0 0 0 -0.9219 0.1438 1.6715 H 0 0 0 0 0 0 3.1275 -1.4758 1.3211 H 0 0 0 0 0 0 3.6293 -2.8869 3.3319 H 0 0 0 0 0 0 2.9107 -3.7458 5.5397 H 0 0 0 0 0 0 1.2122 -3.8474 7.3484 H 0 0 0 0 0 0 -0.9101 -2.5681 7.1338 H 0 0 0 0 0 0 -1.3291 -1.1890 5.1085 H 0 0 0 0 0 0 3.4150 5.0079 -2.1076 H 0 0 0 0 0 0 3.1718 5.6803 -0.6388 H 0 0 0 0 0 0 4.8251 5.3263 2.8033 H 0 0 0 0 0 0 6.0144 6.3945 2.0851 H 0 0 0 0 0 0 4.5099 6.0861 1.2360 H 0 0 0 0 0 0 9.7520 2.5346 0.1248 H 0 0 0 0 0 0 3.6315 4.9209 -1.1273 N 0 3 0 0 0 0 4.6280 4.9131 -0.9569 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 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 62 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 16 1 0 0 0 14 17 1 0 0 0 15 41 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 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 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 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 56 62 1 0 0 0 57 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01541498 > 9_S_62_11_8_10 > -76.8354 > 8.78999e-05 > 1 > 9_S_62_11_8_10 > 9_S_62_11_8_10 > ZINC01541498-83 $$$$ ZINC01541499 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 2.2770 -3.3211 -0.0377 C 0 0 0 0 0 0 1.2885 -4.2680 -0.7056 C 0 0 0 0 0 0 1.6535 -5.6258 -0.8217 C 0 0 0 0 0 0 0.7994 -6.5420 -1.4577 C 0 0 0 0 0 0 -0.4170 -6.1011 -2.0000 C 0 0 0 0 0 0 -0.8011 -4.7484 -1.9018 C 0 0 0 0 0 0 0.0423 -3.8229 -1.2267 C 0 0 0 0 0 0 -0.4042 -2.3766 -1.0278 C 0 0 0 0 0 0 -0.9850 -2.1220 0.3794 C 0 0 1 0 0 0 -0.1951 -2.1764 1.1282 H 0 0 0 0 0 0 -1.6535 -0.7530 0.4532 C 0 0 0 0 0 0 -2.8806 -0.7027 0.4038 O 0 0 0 0 0 0 -0.8497 0.3090 0.5612 N 0 0 0 0 0 0 -1.1535 1.7390 0.5756 C 0 0 0 0 0 0 -1.8097 2.1627 -0.7557 C 0 0 0 0 0 0 -2.0829 2.0770 1.7582 C 0 0 0 0 0 0 0.1989 2.4752 0.7813 C 0 0 0 0 0 0 1.1409 2.3147 -0.3293 N 0 0 0 0 0 0 1.9193 1.2490 -0.5596 C 0 0 0 0 0 0 1.8292 0.2045 0.0891 O 0 0 0 0 0 0 2.8373 1.3522 -1.7354 C 0 0 0 0 0 0 3.5197 2.5480 -2.0442 C 0 0 0 0 0 0 4.3856 2.5723 -3.1556 C 0 0 0 0 0 0 5.0748 3.7561 -3.4941 C 0 0 0 0 0 0 5.9357 3.7715 -4.6076 C 0 0 0 0 0 0 6.1075 2.6072 -5.3788 C 0 0 0 0 0 0 5.4182 1.4287 -5.0328 C 0 0 0 0 0 0 4.5538 1.3887 -3.9237 C 0 0 0 0 0 0 3.9108 0.2444 -3.6138 N 0 0 0 0 0 0 3.0919 0.2271 -2.5449 C 0 0 0 0 0 0 -2.1036 -4.3316 -2.5714 C 0 0 0 0 0 0 1.1389 -7.8565 -1.5629 O 0 0 0 0 0 0 1.9069 -2.9543 0.9178 H 0 0 0 0 0 0 3.2267 -3.8207 0.1588 H 0 0 0 0 0 0 2.5044 -2.4701 -0.6792 H 0 0 0 0 0 0 2.5995 -5.9661 -0.4244 H 0 0 0 0 0 0 -1.0452 -6.8173 -2.5122 H 0 0 0 0 0 0 -1.1224 -2.0878 -1.7955 H 0 0 0 0 0 0 0.4402 -1.7114 -1.2079 H 0 0 0 0 0 0 0.1568 0.1301 0.5477 H 0 0 0 0 0 0 -2.7944 1.7108 -0.8814 H 0 0 0 0 0 0 -1.9498 3.2436 -0.7979 H 0 0 0 0 0 0 -1.2099 1.8772 -1.6204 H 0 0 0 0 0 0 -1.6588 1.7559 2.7103 H 0 0 0 0 0 0 -2.2565 3.1519 1.8275 H 0 0 0 0 0 0 -3.0624 1.6082 1.6581 H 0 0 0 0 0 0 0.0184 3.5453 0.8974 H 0 0 0 0 0 0 0.6768 2.1568 1.7108 H 0 0 0 0 0 0 1.2257 3.0943 -0.9645 H 0 0 0 0 0 0 3.3957 3.4325 -1.4376 H 0 0 0 0 0 0 4.9519 4.6552 -2.9082 H 0 0 0 0 0 0 6.4678 4.6762 -4.8724 H 0 0 0 0 0 0 6.7691 2.6166 -6.2340 H 0 0 0 0 0 0 5.5514 0.5338 -5.6212 H 0 0 0 0 0 0 2.6105 -0.7186 -2.3430 H 0 0 0 0 0 0 -2.1781 -3.1252 1.7039 H 0 0 0 0 0 0 -2.8443 -2.8321 0.2417 H 0 0 0 0 0 0 -1.8990 -3.6544 -3.4021 H 0 0 0 0 0 0 -2.6272 -5.1938 -2.9880 H 0 0 0 0 0 0 -2.7875 -3.8406 -1.8819 H 0 0 0 0 0 0 2.0285 -8.0592 -1.3141 H 0 0 0 0 0 0 -1.9999 -3.1350 0.7122 N 0 3 0 0 0 0 -1.6957 -4.0436 0.3895 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 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 62 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 16 1 0 0 0 14 17 1 0 0 0 15 41 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 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 28 1 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 2 0 0 0 29 30 1 0 0 0 30 55 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 56 62 1 0 0 0 57 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01541499 > 9_S_62_11_8_10 > -75.8319 > 6.00537e-05 > 1 > 9_S_62_11_8_10 > 9_S_62_11_8_10 > ZINC01541499-84 $$$$ ZINC01542989 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.6502 14.0282 -1.5205 C 0 0 0 0 0 0 1.1491 12.6830 -2.0052 C 0 0 0 0 0 0 -0.0485 12.5999 -2.7437 C 0 0 0 0 0 0 -0.5131 11.3486 -3.1902 C 0 0 0 0 0 0 0.2144 10.1791 -2.8982 C 0 0 0 0 0 0 1.4101 10.2498 -2.1500 C 0 0 0 0 0 0 1.8745 11.5091 -1.7123 C 0 0 0 0 0 0 2.1432 9.1522 -1.8720 N 0 0 0 0 0 0 1.8749 7.8821 -1.5137 C 0 0 0 0 0 0 2.9291 7.0068 -1.2223 C 0 0 0 0 0 0 2.5719 5.7056 -0.8500 C 0 0 0 0 0 0 1.2932 5.3207 -0.7760 N 0 0 0 0 0 0 0.3764 6.2329 -1.0748 C 0 0 0 0 0 0 0.5994 7.4872 -1.4410 N 0 0 0 0 0 0 3.5324 4.8044 -0.5646 N 0 0 0 0 0 0 3.5451 3.4957 -0.2451 C 0 0 0 0 0 0 2.6245 2.9497 0.6738 C 0 0 0 0 0 0 2.6639 1.5813 1.0006 C 0 0 0 0 0 0 3.6339 0.7321 0.4135 C 0 0 0 0 0 0 4.5603 1.2868 -0.4917 C 0 0 0 0 0 0 4.5214 2.6561 -0.8175 C 0 0 0 0 0 0 3.7375 -0.6181 0.6672 O 0 0 0 0 0 0 2.7902 -1.2052 1.5587 C 0 0 0 0 0 0 3.0481 -2.7111 1.6453 C 0 0 0 0 0 0 2.3332 -3.4416 2.3281 O 0 0 0 0 0 0 4.0747 -3.2030 0.9393 N 0 0 0 0 0 0 4.4927 -4.5985 0.9690 C 0 0 0 0 0 0 3.4611 -5.5205 0.2753 C 0 0 0 0 0 0 3.5494 -7.5237 1.7277 C 0 0 0 0 0 0 3.1515 -7.7690 -0.6801 C 0 0 0 0 0 0 1.2800 14.2269 -0.5144 H 0 0 0 0 0 0 2.7400 14.0534 -1.4976 H 0 0 0 0 0 0 1.3102 14.8311 -2.1755 H 0 0 0 0 0 0 -0.6153 13.4918 -2.9704 H 0 0 0 0 0 0 -1.4296 11.2828 -3.7576 H 0 0 0 0 0 0 -0.1548 9.2277 -3.2520 H 0 0 0 0 0 0 2.7875 11.5842 -1.1401 H 0 0 0 0 0 0 3.1129 9.3798 -1.7414 H 0 0 0 0 0 0 3.9582 7.3215 -1.2816 H 0 0 0 0 0 0 -0.6555 5.9202 -1.0163 H 0 0 0 0 0 0 4.4429 5.1520 -0.8118 H 0 0 0 0 0 0 1.8752 3.5801 1.1311 H 0 0 0 0 0 0 1.9322 1.2168 1.7045 H 0 0 0 0 0 0 5.3094 0.6570 -0.9470 H 0 0 0 0 0 0 5.2411 3.0495 -1.5204 H 0 0 0 0 0 0 2.8796 -0.7743 2.5571 H 0 0 0 0 0 0 1.7710 -1.0493 1.2016 H 0 0 0 0 0 0 4.6139 -2.5147 0.4257 H 0 0 0 0 0 0 5.4656 -4.6749 0.4818 H 0 0 0 0 0 0 4.6439 -4.8773 2.0131 H 0 0 0 0 0 0 2.4553 -5.3737 0.6734 H 0 0 0 0 0 0 3.4093 -5.2295 -0.7757 H 0 0 0 0 0 0 2.4913 -7.4550 1.9886 H 0 0 0 0 0 0 3.8362 -8.5756 1.7750 H 0 0 0 0 0 0 4.1160 -7.0052 2.5014 H 0 0 0 0 0 0 3.4184 -7.4089 -1.6753 H 0 0 0 0 0 0 3.4568 -8.8153 -0.6225 H 0 0 0 0 0 0 2.0642 -7.7306 -0.5883 H 0 0 0 0 0 0 3.8092 -6.9622 0.3770 N 0 3 0 0 0 0 4.8039 -7.0367 0.2098 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 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 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 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 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 51 1 0 0 0 28 52 1 0 0 0 28 59 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 59 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01542989 > -104.886 > 4.93019e-05 > 1 > ZINC01542989-85 $$$$ ZINC01547519 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.5740 5.4905 3.7097 C 0 0 0 0 0 0 -4.4923 6.9544 3.3144 C 0 0 0 0 0 0 -3.2662 7.6539 3.2075 C 0 0 0 0 0 0 -3.2931 9.0027 2.7912 C 0 0 0 0 0 0 -4.5253 9.6232 2.5007 C 0 0 0 0 0 0 -5.7160 8.8810 2.6284 C 0 0 0 0 0 0 -6.9172 9.4075 2.3530 N 0 0 0 0 0 0 -1.9218 6.9750 3.4735 C 0 0 0 0 0 0 -1.2800 6.3010 2.3398 N 0 0 0 0 0 0 -1.5411 6.3816 1.0245 C 0 0 0 0 0 0 -2.3791 7.1350 0.5353 O 0 0 0 0 0 0 -0.7161 5.4664 0.1247 C 0 0 0 0 0 0 -1.2676 4.1052 0.1318 N 0 0 0 0 0 0 -2.2268 3.7784 -0.8427 C 0 0 0 0 0 0 -2.7139 2.5330 -0.9533 C 0 0 0 0 0 0 -2.2319 1.5116 -0.0463 C 0 0 0 0 0 0 -1.2885 1.8095 0.8860 C 0 0 0 0 0 0 -0.7794 3.1840 1.0127 C 0 0 0 0 0 0 0.0247 3.5047 1.8945 O 0 0 0 0 0 0 -0.7239 0.9086 1.7793 N 0 0 0 0 0 0 -2.8405 -0.1889 -0.3057 S 0 0 0 0 0 0 -3.5902 -0.2138 -1.5693 O 0 0 0 0 0 0 -1.7160 -1.1060 -0.0698 O 0 0 0 0 0 0 -3.9654 -0.4642 0.9512 N 0 0 2 0 0 0 -5.1821 0.3383 1.0097 C 0 0 0 0 0 0 -5.9794 -0.0178 2.2575 C 0 0 0 0 0 0 -6.6823 -1.3812 2.3409 C 0 0 0 0 0 0 -7.8192 -0.6999 3.1066 C 0 0 0 0 0 0 -7.3610 0.6176 2.4753 C 0 0 0 0 0 0 -4.2858 5.3587 4.7532 H 0 0 0 0 0 0 -5.5814 5.0921 3.5867 H 0 0 0 0 0 0 -3.9053 4.8906 3.0904 H 0 0 0 0 0 0 -2.3685 9.5473 2.6652 H 0 0 0 0 0 0 -4.5253 10.6513 2.1662 H 0 0 0 0 0 0 -7.7701 8.8691 2.3871 H 0 0 0 0 0 0 -7.0164 10.3475 1.9957 H 0 0 0 0 0 0 -2.0294 6.2536 4.2839 H 0 0 0 0 0 0 -1.2225 7.7231 3.8492 H 0 0 0 0 0 0 -0.5646 5.6228 2.5841 H 0 0 0 0 0 0 0.3335 5.4896 0.4244 H 0 0 0 0 0 0 -0.7275 5.8682 -0.8895 H 0 0 0 0 0 0 -2.5277 4.5929 -1.4875 H 0 0 0 0 0 0 -3.4434 2.2884 -1.7139 H 0 0 0 0 0 0 0.0825 1.2637 2.2832 H 0 0 0 0 0 0 -0.6051 -0.0507 1.4642 H 0 0 0 0 0 0 -3.4916 -0.6148 1.8390 H 0 0 0 0 0 0 -4.9168 1.3958 1.0133 H 0 0 0 0 0 0 -5.7653 0.1613 0.1040 H 0 0 0 0 0 0 -5.3855 0.1313 3.1622 H 0 0 0 0 0 0 -6.9948 -1.7584 1.3652 H 0 0 0 0 0 0 -6.1394 -2.1412 2.9042 H 0 0 0 0 0 0 -7.6785 -0.7284 4.1887 H 0 0 0 0 0 0 -8.8207 -1.0240 2.8200 H 0 0 0 0 0 0 -7.3715 1.4736 3.1505 H 0 0 0 0 0 0 -7.8820 0.8358 1.5411 H 0 0 0 0 0 0 -5.6533 7.5947 3.0358 N 0 3 0 0 0 0 -6.5099 7.0459 3.1234 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 2 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 8 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 1 0 0 0 6 56 2 0 0 0 7 35 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 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 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 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 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 29 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 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 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01547519 > 9.16932 > 6.5691e-05 > 1 > 24_S_21_25_46 > 24_S_21_25_46 > ZINC01547519-86 $$$$ ZINC01548103 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.1563 -1.1969 4.3068 C 0 0 0 0 0 0 -0.6141 -0.4329 3.3945 O 0 0 0 0 0 0 -1.8486 -0.8313 3.0754 C 0 0 0 0 0 0 -2.4070 -1.8447 3.5106 O 0 0 0 0 0 0 -2.5169 0.1201 2.0750 C 0 0 0 0 0 0 -3.9687 -0.2060 1.7411 C 0 0 0 0 0 0 -4.2903 -0.9123 0.5628 C 0 0 0 0 0 0 -5.6380 -1.1495 0.2252 C 0 0 0 0 0 0 -6.6832 -0.6718 1.0419 C 0 0 0 0 0 0 -6.3559 0.0226 2.2314 C 0 0 0 0 0 0 -5.0091 0.2528 2.5761 C 0 0 0 0 0 0 -7.9743 -0.9295 0.6361 O 0 0 0 0 0 0 -8.9939 -0.0388 1.0737 C 0 0 0 0 0 0 -10.3010 -0.3264 0.3141 C 0 0 0 0 0 0 -11.1245 -1.3440 0.9849 N 0 0 2 0 0 0 -10.9043 -3.0064 0.6188 S 0 0 0 0 0 0 -12.0078 -3.7215 1.2702 O 0 0 0 0 0 0 -10.6759 -3.1103 -0.8287 O 0 0 0 0 0 0 -9.3911 -3.4218 1.4705 C 0 0 0 0 0 0 -8.3167 -3.9833 0.7550 C 0 0 0 0 0 0 -7.0791 -4.1739 1.4010 C 0 0 0 0 0 0 -6.9255 -3.8057 2.7581 C 0 0 0 0 0 0 -8.0284 -3.3040 3.4863 C 0 0 0 0 0 0 -9.2646 -3.1076 2.8373 C 0 0 0 0 0 0 -5.6075 -3.8649 3.3768 C 0 0 0 0 0 0 -4.5758 -3.3293 2.7364 N 0 0 0 0 0 0 1.1304 -0.7297 4.4524 H 0 0 0 0 0 0 -0.3385 -1.2608 5.2768 H 0 0 0 0 0 0 0.3173 -2.2078 3.9299 H 0 0 0 0 0 0 -2.4660 1.1329 2.4760 H 0 0 0 0 0 0 -1.9281 0.1240 1.1574 H 0 0 0 0 0 0 -3.5071 -1.2490 -0.1032 H 0 0 0 0 0 0 -5.8771 -1.6705 -0.6917 H 0 0 0 0 0 0 -7.1226 0.4003 2.8908 H 0 0 0 0 0 0 -4.7791 0.8082 3.4750 H 0 0 0 0 0 0 -9.1576 -0.1120 2.1496 H 0 0 0 0 0 0 -8.6794 0.9844 0.8595 H 0 0 0 0 0 0 -10.8867 0.5929 0.2781 H 0 0 0 0 0 0 -10.1083 -0.6019 -0.7244 H 0 0 0 0 0 0 -12.1186 -1.1386 0.8910 H 0 0 0 0 0 0 -8.4385 -4.2144 -0.2949 H 0 0 0 0 0 0 -6.2436 -4.5674 0.8375 H 0 0 0 0 0 0 -7.9202 -3.0093 4.5213 H 0 0 0 0 0 0 -10.1099 -2.6775 3.3572 H 0 0 0 0 0 0 -4.5160 -4.4881 5.0024 H 0 0 0 0 0 0 -4.7822 -2.8181 1.8858 H 0 0 0 0 0 0 -3.7024 -3.0653 3.1942 H 0 0 0 0 0 0 -5.4274 -4.4174 4.5753 N 0 3 0 0 0 0 -6.2099 -4.8751 5.0231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 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 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 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01548103 > -36.4167 > 0.000119889 > 1 > 15_R_16_14_40 > 15_R_16_14_40 > ZINC01548103-87 $$$$ ZINC01548106 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.6292 4.0722 1.8380 C 0 0 0 0 0 0 -0.7415 4.3697 2.0406 O 0 0 0 0 0 0 -1.6557 3.4229 1.7924 C 0 0 0 0 0 0 -1.4052 2.2788 1.4102 O 0 0 0 0 0 0 -3.0815 3.9146 2.0637 C 0 0 0 0 0 0 -4.1712 3.0037 1.5179 C 0 0 0 0 0 0 -4.7905 3.3020 0.2861 C 0 0 0 0 0 0 -5.8007 2.4624 -0.2210 C 0 0 0 0 0 0 -6.1987 1.3176 0.4998 C 0 0 0 0 0 0 -5.5850 1.0224 1.7349 C 0 0 0 0 0 0 -4.5772 1.8639 2.2435 C 0 0 0 0 0 0 -7.2799 0.4085 -0.0492 C 0 0 0 0 0 0 -8.6580 0.7313 0.5452 C 0 0 0 0 0 0 -9.7560 -0.2037 0.0198 C 0 0 0 0 0 0 -11.0429 0.1203 0.6378 N 0 0 2 0 0 0 -12.3389 -0.9806 0.4325 S 0 0 0 0 0 0 -13.5457 -0.3133 0.9335 O 0 0 0 0 0 0 -12.2579 -1.4985 -0.9397 O 0 0 0 0 0 0 -11.9194 -2.3069 1.5598 C 0 0 0 0 0 0 -11.9244 -3.6413 1.1096 C 0 0 0 0 0 0 -11.5926 -4.6819 2.0032 C 0 0 0 0 0 0 -11.2544 -4.3856 3.3454 C 0 0 0 0 0 0 -11.2428 -3.0400 3.7845 C 0 0 0 0 0 0 -11.5728 -2.0003 2.8895 C 0 0 0 0 0 0 -10.9234 -5.4653 4.2758 C 0 0 0 0 0 0 -10.1010 -6.4473 3.9063 N 0 0 0 0 0 0 1.2391 4.9424 2.0800 H 0 0 0 0 0 0 0.9460 3.2455 2.4754 H 0 0 0 0 0 0 0.8186 3.8014 0.7984 H 0 0 0 0 0 0 -3.2111 4.0200 3.1405 H 0 0 0 0 0 0 -3.1950 4.9101 1.6346 H 0 0 0 0 0 0 -4.4886 4.1726 -0.2786 H 0 0 0 0 0 0 -6.2619 2.7015 -1.1684 H 0 0 0 0 0 0 -5.8782 0.1476 2.2958 H 0 0 0 0 0 0 -4.1045 1.6252 3.1854 H 0 0 0 0 0 0 -7.3075 0.4993 -1.1362 H 0 0 0 0 0 0 -7.0074 -0.6260 0.1635 H 0 0 0 0 0 0 -8.6046 0.6598 1.6326 H 0 0 0 0 0 0 -8.9105 1.7682 0.3173 H 0 0 0 0 0 0 -9.8494 -0.1186 -1.0649 H 0 0 0 0 0 0 -9.5009 -1.2420 0.2357 H 0 0 0 0 0 0 -11.3709 1.0484 0.3692 H 0 0 0 0 0 0 -12.1940 -3.8533 0.0829 H 0 0 0 0 0 0 -11.6207 -5.7048 1.6518 H 0 0 0 0 0 0 -10.9724 -2.7916 4.8022 H 0 0 0 0 0 0 -11.5698 -0.9652 3.2055 H 0 0 0 0 0 0 -11.2331 -6.1889 6.1900 H 0 0 0 0 0 0 -9.6630 -6.3932 2.9956 H 0 0 0 0 0 0 -9.8600 -7.2257 4.5015 H 0 0 0 0 0 0 -11.4416 -5.4790 5.5040 N 0 3 0 0 0 0 -12.1232 -4.7710 5.7464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 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 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 25 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 50 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01548106 > -12.1742 > 6.47045e-05 > 1 > 15_R_16_14_42 > 15_R_16_14_42 > ZINC01548106-88 $$$$ ZINC01548257 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.5815 -3.2968 -0.6790 C 0 0 0 0 0 0 -0.2369 -2.1521 -1.2815 C 0 0 0 0 0 0 0.5937 -1.0121 -1.4250 O 0 0 0 0 0 0 0.0883 0.0978 -1.9770 C 0 0 0 0 0 0 -1.0716 0.2396 -2.3669 O 0 0 0 0 0 0 1.1483 1.2057 -2.0632 C 0 0 1 0 0 0 1.7755 1.1274 -1.1744 H 0 0 0 0 0 0 2.0694 1.1265 -3.3189 C 0 0 0 0 0 0 3.0072 2.3430 -3.4600 C 0 0 0 0 0 0 2.9090 -0.1647 -3.3677 C 0 0 0 0 0 0 0.4362 2.4789 -2.0180 N 0 0 0 0 0 0 0.7437 3.5145 -1.2304 C 0 0 0 0 0 0 1.7592 3.4909 -0.5178 O 0 0 0 0 0 0 -0.1694 4.5020 -1.3275 N 0 0 0 0 0 0 -0.2669 5.7467 -0.7595 C 0 0 0 0 0 0 -1.3914 6.3935 -1.0332 N 0 0 0 0 0 0 -1.5532 7.6186 -0.4968 C 0 0 0 0 0 0 -0.5771 8.1989 0.3268 C 0 0 0 0 0 0 0.5756 7.4406 0.5488 C 0 0 0 0 0 0 0.7150 6.2231 -0.0154 N 0 0 0 0 0 0 1.6027 7.9004 1.3604 O 0 0 0 0 0 0 2.6781 7.0604 1.5154 C 0 0 0 0 0 0 2.5552 5.9377 2.3616 C 0 0 0 0 0 0 3.3973 4.8295 2.1665 C 0 0 0 0 0 0 4.3963 4.8766 1.1717 C 0 0 0 0 0 0 4.6534 6.0771 0.4758 C 0 0 0 0 0 0 3.7833 7.1727 0.6450 C 0 0 0 0 0 0 5.0369 3.6416 0.7577 C 0 0 0 0 0 0 4.2674 2.6574 0.2995 N 0 0 0 0 0 0 -2.8481 8.3340 -0.8146 C 0 0 0 0 0 0 -0.0331 -4.1892 -0.5590 H 0 0 0 0 0 0 1.4242 -3.5568 -1.3199 H 0 0 0 0 0 0 0.9727 -3.0273 0.3021 H 0 0 0 0 0 0 -1.0854 -1.9146 -0.6380 H 0 0 0 0 0 0 -0.6350 -2.4472 -2.2537 H 0 0 0 0 0 0 1.4268 1.1183 -4.2018 H 0 0 0 0 0 0 3.6378 2.4660 -2.5802 H 0 0 0 0 0 0 3.6624 2.2364 -4.3255 H 0 0 0 0 0 0 2.4525 3.2698 -3.6064 H 0 0 0 0 0 0 2.2836 -1.0544 -3.4456 H 0 0 0 0 0 0 3.5677 -0.1752 -4.2371 H 0 0 0 0 0 0 3.5312 -0.2723 -2.4792 H 0 0 0 0 0 0 -0.4302 2.4740 -2.5378 H 0 0 0 0 0 0 -0.9551 4.3212 -1.9260 H 0 0 0 0 0 0 -0.7038 9.1755 0.7713 H 0 0 0 0 0 0 1.7061 5.8536 3.0248 H 0 0 0 0 0 0 3.1993 3.9134 2.7058 H 0 0 0 0 0 0 5.4160 6.1200 -0.2894 H 0 0 0 0 0 0 3.8743 8.0372 0.0028 H 0 0 0 0 0 0 6.8375 2.6652 0.5066 H 0 0 0 0 0 0 3.2870 2.9217 0.0889 H 0 0 0 0 0 0 4.5887 1.7462 0.0230 H 0 0 0 0 0 0 -3.6161 8.0594 -0.0916 H 0 0 0 0 0 0 -2.7144 9.4153 -0.7825 H 0 0 0 0 0 0 -3.2040 8.0673 -1.8102 H 0 0 0 0 0 0 6.3613 3.5016 0.8052 N 0 3 0 0 0 0 6.9064 4.2591 1.1952 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 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 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 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 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 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 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 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 28 56 2 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 55 1 0 0 0 50 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01548257 > 6_R_11_4_8_7 > -132.629 > 9.47817e-05 > 1 > 6_R_11_4_8_7 > 6_R_11_4_8_7 > ZINC01548257-89 $$$$ ZINC01548416 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.1424 -5.2583 -0.7328 C 0 0 0 0 0 0 8.6367 -4.9766 -0.7740 C 0 0 0 0 0 0 8.3730 -3.5495 -0.6532 N 0 0 0 0 0 0 7.1465 -3.0150 -0.6639 C 0 0 0 0 0 0 6.1303 -3.6961 -0.7849 O 0 0 0 0 0 0 7.0441 -1.4902 -0.5350 C 0 0 1 0 0 0 8.0462 -1.0589 -0.5586 H 0 0 0 0 0 0 6.2348 -0.8453 -1.6867 C 0 0 0 0 0 0 5.1391 0.0363 -1.0494 C 0 0 2 0 0 0 5.0945 0.9987 -1.5636 H 0 0 0 0 0 0 5.5949 0.2369 0.4012 C 0 0 1 0 0 0 4.7777 0.4660 1.0880 H 0 0 0 0 0 0 6.3402 -1.0497 0.7664 C 0 0 2 0 0 0 5.6181 -1.8056 1.0855 H 0 0 0 0 0 0 7.2651 -0.7934 1.8205 O 0 0 0 0 0 0 6.5633 1.2606 0.4728 O 0 0 0 0 0 0 3.7866 -0.5171 -1.0991 N 0 0 0 0 0 0 3.3618 -1.8160 -1.3233 C 0 0 0 0 0 0 2.0682 -2.0010 -1.2830 N 0 0 0 0 0 0 1.5663 -0.7413 -0.9990 C 0 0 0 0 0 0 2.6219 0.1991 -0.8743 C 0 0 0 0 0 0 2.4921 1.5247 -0.5834 N 0 0 0 0 0 0 1.2141 1.8624 -0.4302 C 0 0 0 0 0 0 0.1248 1.0907 -0.5219 N 0 0 0 0 0 0 0.2650 -0.2209 -0.8067 C 0 0 0 0 0 0 -0.8355 -0.9778 -0.8902 N 0 0 0 0 0 0 1.0193 3.1863 -0.1345 N 0 0 0 0 0 0 -0.2573 3.8507 0.0790 C 0 0 0 0 0 0 -0.0835 5.3434 0.3862 C 0 0 0 0 0 0 -1.4149 6.0343 0.6093 C 0 0 0 0 0 0 -2.1090 6.6038 -0.4789 C 0 0 0 0 0 0 -3.3470 7.2429 -0.2719 C 0 0 0 0 0 0 -3.8958 7.3142 1.0232 C 0 0 0 0 0 0 -3.2064 6.7449 2.1114 C 0 0 0 0 0 0 -1.9683 6.1056 1.9051 C 0 0 0 0 0 0 10.6636 -4.7607 -1.5514 H 0 0 0 0 0 0 10.5848 -4.9232 0.2060 H 0 0 0 0 0 0 10.3356 -6.3278 -0.8230 H 0 0 0 0 0 0 8.1333 -5.5082 0.0359 H 0 0 0 0 0 0 8.2110 -5.3473 -1.7084 H 0 0 0 0 0 0 9.1590 -2.9302 -0.5262 H 0 0 0 0 0 0 5.8472 -1.5594 -2.4132 H 0 0 0 0 0 0 6.9080 -0.1997 -2.2520 H 0 0 0 0 0 0 6.7720 -0.6417 2.6167 H 0 0 0 0 0 0 7.2642 0.8736 0.9919 H 0 0 0 0 0 0 4.0260 -2.6433 -1.5250 H 0 0 0 0 0 0 -1.7399 -0.5574 -0.7487 H 0 0 0 0 0 0 -0.7303 -1.9587 -1.1056 H 0 0 0 0 0 0 1.8636 3.7352 -0.0813 H 0 0 0 0 0 0 -0.8758 3.7204 -0.8102 H 0 0 0 0 0 0 -0.7789 3.3571 0.9002 H 0 0 0 0 0 0 0.5371 5.4758 1.2734 H 0 0 0 0 0 0 0.4390 5.8386 -0.4334 H 0 0 0 0 0 0 -1.6954 6.5500 -1.4758 H 0 0 0 0 0 0 -3.8760 7.6776 -1.1075 H 0 0 0 0 0 0 -4.8456 7.8039 1.1816 H 0 0 0 0 0 0 -3.6274 6.7973 3.1048 H 0 0 0 0 0 0 -1.4463 5.6681 2.7441 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 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 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 15 44 1 0 0 0 16 45 1 0 0 0 17 21 1 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 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 > ZINC01548416 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > -23.1257 > 8.81278e-05 > 1 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > ZINC01548416-90 $$$$ ZINC01549763 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.0693 7.4026 1.2472 C 0 0 0 0 0 0 0.2796 6.3136 1.9797 C 0 0 0 0 0 0 -0.6878 6.9024 3.0123 C 0 0 0 0 0 0 -0.4422 5.4908 1.0242 N 0 0 0 0 0 0 -0.5167 4.1102 0.9866 C 0 0 0 0 0 0 -0.3234 3.2970 2.0417 C 0 0 0 0 0 0 -0.4413 1.9159 1.9448 N 0 0 0 0 0 0 -0.6773 1.3514 0.7962 C 0 0 0 0 0 0 -0.9587 2.1661 -0.3370 N 0 0 0 0 0 0 -0.8745 3.5261 -0.3057 C 0 0 0 0 0 0 -1.1604 4.2314 -1.2788 O 0 0 0 0 0 0 -1.4416 1.5222 -1.5815 C 0 0 0 0 0 0 -2.9492 1.3330 -1.4470 C 0 0 0 0 0 0 -3.4047 0.3141 -0.9380 O 0 0 0 0 0 0 -3.7137 2.3845 -1.7683 N 0 0 0 0 0 0 -4.9710 2.6885 -1.0904 C 0 0 0 0 0 0 -4.7157 2.9164 0.3954 C 0 0 0 0 0 0 -4.2471 4.1734 0.8332 C 0 0 0 0 0 0 -3.7885 4.3408 2.1550 C 0 0 0 0 0 0 -3.7727 3.2400 3.0384 C 0 0 0 0 0 0 -4.2943 1.9966 2.6205 C 0 0 0 0 0 0 -4.7797 1.8417 1.3077 C 0 0 0 0 0 0 -3.1674 3.3660 4.3575 C 0 0 0 0 0 0 -3.5526 4.3328 5.1896 N 0 0 0 0 0 0 -0.6373 -0.1352 0.7545 C 0 0 0 0 0 0 -1.6716 -0.8934 1.3424 C 0 0 0 0 0 0 -1.6178 -2.3003 1.3028 C 0 0 0 0 0 0 -0.5287 -2.9474 0.6872 C 0 0 0 0 0 0 0.5096 -2.1901 0.1097 C 0 0 0 0 0 0 0.4574 -0.7835 0.1450 C 0 0 0 0 0 0 1.5451 -2.8084 -0.4715 N 0 0 0 0 0 0 0.4126 8.0764 0.6955 H 0 0 0 0 0 0 1.6463 8.0074 1.9480 H 0 0 0 0 0 0 1.7754 6.9692 0.5375 H 0 0 0 0 0 0 1.0070 5.6916 2.5044 H 0 0 0 0 0 0 -1.2072 6.1159 3.5588 H 0 0 0 0 0 0 -0.1545 7.5123 3.7426 H 0 0 0 0 0 0 -1.4380 7.5364 2.5382 H 0 0 0 0 0 0 -0.5732 5.9019 0.1031 H 0 0 0 0 0 0 -0.0633 3.6811 3.0169 H 0 0 0 0 0 0 -1.2116 2.1007 -2.4779 H 0 0 0 0 0 0 -0.9751 0.5530 -1.7555 H 0 0 0 0 0 0 -3.2402 3.1603 -2.2132 H 0 0 0 0 0 0 -5.4201 3.5771 -1.5355 H 0 0 0 0 0 0 -5.6790 1.8696 -1.2329 H 0 0 0 0 0 0 -4.1717 4.9956 0.1341 H 0 0 0 0 0 0 -3.3726 5.2943 2.4518 H 0 0 0 0 0 0 -4.2975 1.1466 3.2896 H 0 0 0 0 0 0 -5.1197 0.8706 0.9703 H 0 0 0 0 0 0 -1.7965 2.4901 5.6465 H 0 0 0 0 0 0 -4.3173 4.9299 4.9013 H 0 0 0 0 0 0 -3.1599 4.4654 6.1088 H 0 0 0 0 0 0 -2.5163 -0.4011 1.7998 H 0 0 0 0 0 0 -2.4142 -2.8876 1.7361 H 0 0 0 0 0 0 -0.5012 -4.0275 0.6619 H 0 0 0 0 0 0 1.2532 -0.1975 -0.2919 H 0 0 0 0 0 0 1.5912 -3.8163 -0.5360 H 0 0 0 0 0 0 2.2998 -2.3040 -0.9146 H 0 0 0 0 0 0 -2.2112 2.5150 4.7284 N 0 3 0 0 0 0 -1.8057 1.9258 4.0040 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 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 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 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 59 2 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 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 50 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01549763 > -65.5973 > 0.000106516 > 1 > ZINC01549763-91 $$$$ ZINC01549764 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.1476 12.7807 5.9485 C 0 0 0 0 0 0 -2.1221 11.5067 5.3481 C 0 0 0 0 0 0 -3.0439 11.1897 4.3274 C 0 0 0 0 0 0 -4.0087 12.1396 3.9300 C 0 0 0 0 0 0 -4.0203 13.4182 4.5188 C 0 0 0 0 0 0 -3.0888 13.7393 5.5261 C 0 0 0 0 0 0 -4.9094 14.3324 4.1130 N 0 0 0 0 0 0 -2.9828 9.8499 3.6719 C 0 0 0 0 0 0 -3.2181 8.8186 4.4220 N 0 0 0 0 0 0 -3.1965 7.5336 3.8945 C 0 0 0 0 0 0 -2.9286 7.2973 2.5957 C 0 0 0 0 0 0 -2.6337 8.4258 1.7129 C 0 0 0 0 0 0 -2.3783 8.2579 0.5161 O 0 0 0 0 0 0 -2.6501 9.6576 2.2991 N 0 0 0 0 0 0 -2.2937 10.8442 1.4840 C 0 0 0 0 0 0 -0.9772 11.4883 1.9282 C 0 0 0 0 0 0 -0.0658 10.7789 2.3477 O 0 0 0 0 0 0 -0.9162 12.8280 1.8501 N 0 0 0 0 0 0 0.1577 13.7517 2.2358 C 0 0 0 0 0 0 1.4092 13.1358 2.8477 C 0 0 0 0 0 0 1.4440 12.8280 4.2239 C 0 0 0 0 0 0 2.5570 12.1612 4.7737 C 0 0 0 0 0 0 3.6478 11.8051 3.9491 C 0 0 0 0 0 0 3.6270 12.1424 2.5773 C 0 0 0 0 0 0 2.5085 12.8018 2.0291 C 0 0 0 0 0 0 4.7753 11.0636 4.5048 C 0 0 0 0 0 0 4.5595 10.0018 5.2808 N 0 0 0 0 0 0 -2.8955 6.0501 1.9988 N 0 0 0 0 0 0 -3.3046 4.7658 2.5477 C 0 0 0 0 0 0 -3.9372 3.8449 1.4969 C 0 0 0 0 0 0 -2.5575 3.2096 1.2838 C 0 0 0 0 0 0 -2.1479 3.7645 2.6539 C 0 0 0 0 0 0 -1.4497 13.0235 6.7362 H 0 0 0 0 0 0 -1.3982 10.7691 5.6658 H 0 0 0 0 0 0 -4.7290 11.8830 3.1661 H 0 0 0 0 0 0 -3.0958 14.7153 5.9906 H 0 0 0 0 0 0 -5.7377 14.0235 3.6221 H 0 0 0 0 0 0 -5.0693 15.1431 4.6961 H 0 0 0 0 0 0 -3.4122 6.7386 4.5929 H 0 0 0 0 0 0 -2.1798 10.6159 0.4237 H 0 0 0 0 0 0 -3.1063 11.5679 1.5097 H 0 0 0 0 0 0 -1.7501 13.2761 1.4988 H 0 0 0 0 0 0 0.4405 14.3296 1.3551 H 0 0 0 0 0 0 -0.2572 14.4710 2.9433 H 0 0 0 0 0 0 0.5936 13.0664 4.8475 H 0 0 0 0 0 0 2.5571 11.9163 5.8269 H 0 0 0 0 0 0 4.4415 11.8581 1.9253 H 0 0 0 0 0 0 2.4744 13.0119 0.9688 H 0 0 0 0 0 0 6.8395 10.9445 4.5783 H 0 0 0 0 0 0 3.6035 9.6814 5.3801 H 0 0 0 0 0 0 5.2933 9.4541 5.7026 H 0 0 0 0 0 0 -2.6802 6.0801 1.0074 H 0 0 0 0 0 0 -3.9050 4.8433 3.4550 H 0 0 0 0 0 0 -4.3560 4.3455 0.6227 H 0 0 0 0 0 0 -4.6524 3.1444 1.9320 H 0 0 0 0 0 0 -2.5624 2.1212 1.2148 H 0 0 0 0 0 0 -2.0040 3.6638 0.4604 H 0 0 0 0 0 0 -2.2951 3.0394 3.4563 H 0 0 0 0 0 0 -1.1509 4.2054 2.6935 H 0 0 0 0 0 0 6.0273 11.4368 4.2396 N 0 3 0 0 0 0 6.1678 12.2778 3.6950 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 8 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 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 28 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 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 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 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 60 2 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 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 49 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01549764 > -46.6806 > 9.89496e-05 > 1 > ZINC01549764-92 $$$$ ZINC01549974 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.5036 2.6085 9.7722 C 0 0 0 0 0 0 1.7579 3.1119 9.0564 C 0 0 0 0 0 0 2.0436 2.2203 7.9880 O 0 0 0 0 0 0 3.1568 2.4553 7.2072 C 0 0 0 0 0 0 3.9998 3.5843 7.3680 C 0 0 0 0 0 0 5.1113 3.7758 6.5258 C 0 0 0 0 0 0 5.3949 2.8462 5.5104 C 0 0 0 0 0 0 4.5671 1.7220 5.3420 C 0 0 0 0 0 0 3.4548 1.5190 6.1860 C 0 0 0 0 0 0 2.5900 0.2831 5.9747 C 0 0 0 0 0 0 1.6685 0.4125 4.7631 C 0 0 0 0 0 0 0.4563 1.1249 4.8328 C 0 0 0 0 0 0 -0.3596 1.2464 3.7842 N 0 0 0 0 0 0 0.0352 0.6564 2.6679 C 0 0 0 0 0 0 1.1449 -0.0464 2.4598 N 0 0 0 0 0 0 1.9578 -0.1662 3.5140 C 0 0 0 0 0 0 3.0641 -0.8802 3.2835 N 0 0 0 0 0 0 -1.0757 0.8480 1.2807 S 0 0 0 0 0 0 -0.1189 0.1430 -0.0872 C 0 0 0 0 0 0 -0.8959 0.2607 -1.4063 C 0 0 0 0 0 0 -0.1169 -0.3026 -2.6082 C 0 0 0 0 0 0 -2.0145 -0.9786 -4.0698 C 0 0 0 0 0 0 -2.7269 -0.7210 -5.4083 C 0 0 0 0 0 0 -1.7738 -0.8236 -6.5166 N 0 0 0 0 0 0 -0.6230 0.0707 -6.4078 C 0 0 0 0 0 0 0.1024 -0.1612 -5.0657 C 0 0 0 0 0 0 -1.8063 -1.8337 -7.4079 C 0 0 0 0 0 0 -2.5822 -2.7791 -7.3222 O 0 0 0 0 0 0 0.0320 1.7184 5.9491 N 0 0 0 0 0 0 -0.3483 2.5726 9.0929 H 0 0 0 0 0 0 0.6575 1.6050 10.1697 H 0 0 0 0 0 0 0.2409 3.2612 10.6049 H 0 0 0 0 0 0 2.5928 3.1482 9.7581 H 0 0 0 0 0 0 1.5827 4.1198 8.6769 H 0 0 0 0 0 0 3.8164 4.3248 8.1310 H 0 0 0 0 0 0 5.7461 4.6399 6.6593 H 0 0 0 0 0 0 6.2471 2.9951 4.8629 H 0 0 0 0 0 0 4.7893 1.0133 4.5583 H 0 0 0 0 0 0 1.9902 0.0706 6.8600 H 0 0 0 0 0 0 3.2411 -0.5841 5.8742 H 0 0 0 0 0 0 3.6572 -1.1656 4.0466 H 0 0 0 0 0 0 3.1428 -1.4020 2.4266 H 0 0 0 0 0 0 0.1002 -0.9012 0.1414 H 0 0 0 0 0 0 0.8351 0.6692 -0.1480 H 0 0 0 0 0 0 -1.8474 -0.2572 -1.2825 H 0 0 0 0 0 0 -1.1347 1.3120 -1.5759 H 0 0 0 0 0 0 0.8507 0.2022 -2.6442 H 0 0 0 0 0 0 0.0990 -1.3631 -2.4625 H 0 0 0 0 0 0 -1.7055 -2.0250 -4.0197 H 0 0 0 0 0 0 -2.7281 -0.8270 -3.2594 H 0 0 0 0 0 0 -3.1702 0.2760 -5.4210 H 0 0 0 0 0 0 -3.5669 -1.4114 -5.5191 H 0 0 0 0 0 0 -0.9739 1.1016 -6.4817 H 0 0 0 0 0 0 0.0765 -0.0659 -7.2364 H 0 0 0 0 0 0 0.8965 0.5796 -4.9537 H 0 0 0 0 0 0 0.5894 -1.1388 -5.0812 H 0 0 0 0 0 0 -1.0787 -1.6921 -8.2223 H 0 0 0 0 0 0 -0.7323 2.3694 5.8701 H 0 0 0 0 0 0 0.7090 1.9100 6.6817 H 0 0 0 0 0 0 -0.8253 -0.0953 -3.9009 N 0 3 0 0 0 0 -1.1764 0.8530 -3.8828 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 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 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 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 29 1 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 17 41 1 0 0 0 17 42 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 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 1 0 0 0 24 27 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 26 60 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01549974 > -79.0895 > 8.99787e-05 > 1 > ZINC01549974-93 $$$$ ZINC01550309 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5158 -3.7664 -1.1503 C 0 0 0 0 0 0 2.3334 -2.4360 -1.8612 C 0 0 0 0 0 0 1.1333 -1.7172 -1.6830 C 0 0 0 0 0 0 0.9417 -0.4655 -2.3020 C 0 0 0 0 0 0 1.9572 0.0485 -3.1394 C 0 0 0 0 0 0 3.1534 -0.6701 -3.3197 C 0 0 0 0 0 0 3.3638 -1.9070 -2.6761 C 0 0 0 0 0 0 4.6338 -2.6248 -2.8767 C 0 0 0 0 0 0 4.6977 -3.6072 -3.8903 C 0 0 0 0 0 0 5.8802 -4.3347 -4.1251 C 0 0 0 0 0 0 7.0240 -4.0876 -3.3451 C 0 0 0 0 0 0 6.9807 -3.1099 -2.3335 C 0 0 0 0 0 0 5.7959 -2.3799 -2.0974 C 0 0 0 0 0 0 5.8308 -1.1292 -0.7942 S 0 0 0 0 0 0 4.5920 -1.1514 -0.0049 O 0 0 0 0 0 0 7.1370 -1.1881 -0.1251 O 0 0 0 0 0 0 5.8427 0.3337 -1.6603 N 0 0 0 0 0 0 -0.2894 0.1982 -2.0590 N 0 0 0 0 0 0 -0.5842 1.5036 -2.1722 C 0 0 0 0 0 0 0.2026 2.3843 -2.5161 O 0 0 0 0 0 0 -1.9911 1.9095 -1.7462 C 0 0 0 0 0 0 -1.9616 2.2501 -0.2645 C 0 0 0 0 0 0 -1.6642 3.5709 0.1339 C 0 0 0 0 0 0 -1.5629 3.9007 1.5022 C 0 0 0 0 0 0 -1.7914 2.9023 2.4757 C 0 0 0 0 0 0 -2.0917 1.5818 2.0802 C 0 0 0 0 0 0 -2.1648 1.2489 0.7115 C 0 0 0 0 0 0 -2.4076 -0.0391 0.3268 O 0 0 0 0 0 0 -1.1947 5.2593 1.8962 C 0 0 0 0 0 0 -1.8455 5.8803 2.8802 N 0 0 0 0 0 0 2.6987 -4.5645 -1.8702 H 0 0 0 0 0 0 3.3654 -3.7162 -0.4683 H 0 0 0 0 0 0 1.6355 -4.0361 -0.5670 H 0 0 0 0 0 0 0.3628 -2.1280 -1.0477 H 0 0 0 0 0 0 1.8429 0.9910 -3.6533 H 0 0 0 0 0 0 3.9265 -0.2584 -3.9521 H 0 0 0 0 0 0 3.8235 -3.8060 -4.4939 H 0 0 0 0 0 0 5.9085 -5.0838 -4.9042 H 0 0 0 0 0 0 7.9329 -4.6456 -3.5220 H 0 0 0 0 0 0 7.8598 -2.9194 -1.7351 H 0 0 0 0 0 0 5.5975 1.0820 -1.0176 H 0 0 0 0 0 0 6.7750 0.4751 -2.0424 H 0 0 0 0 0 0 -1.0176 -0.3690 -1.6494 H 0 0 0 0 0 0 -2.3091 2.7746 -2.3290 H 0 0 0 0 0 0 -2.7068 1.1141 -1.9579 H 0 0 0 0 0 0 -1.4907 4.3218 -0.6258 H 0 0 0 0 0 0 -1.7053 3.1296 3.5294 H 0 0 0 0 0 0 -2.2399 0.8248 2.8378 H 0 0 0 0 0 0 -2.5912 -0.6359 1.0392 H 0 0 0 0 0 0 0.0932 6.8308 1.4859 H 0 0 0 0 0 0 -2.6453 5.4200 3.2947 H 0 0 0 0 0 0 -1.6119 6.8080 3.2003 H 0 0 0 0 0 0 -0.1989 5.8894 1.2728 N 0 3 0 0 0 0 0.3211 5.3787 0.5679 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 18 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 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 37 1 0 0 0 10 11 1 0 0 0 10 38 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 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 41 1 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 21 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 29 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 49 1 0 0 0 29 30 1 0 0 0 29 53 2 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01550309 > -23.4684 > 0.000108995 > 1 > ZINC01550309-94 $$$$ ZINC01551243 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -12.4926 4.6495 3.5556 C 0 0 0 0 0 0 -12.0647 4.9631 2.1169 C 0 0 0 0 0 0 -11.3744 3.4738 1.3182 S 0 0 0 0 0 0 -12.4096 2.4328 1.3041 O 0 0 0 0 0 0 -10.0414 3.2057 1.8780 O 0 0 0 0 0 0 -11.1910 4.0396 -0.2641 O 0 0 0 0 0 0 -10.1770 4.9270 -0.5047 C 0 0 0 0 0 0 -10.4574 6.3023 -0.6241 C 0 0 0 0 0 0 -9.4155 7.2248 -0.8499 C 0 0 0 0 0 0 -8.0905 6.7625 -0.9944 C 0 0 0 0 0 0 -7.8063 5.3834 -0.9147 C 0 0 0 0 0 0 -8.8526 4.4705 -0.6604 C 0 0 0 0 0 0 -6.5084 4.9460 -1.0111 O 0 0 0 0 0 0 -6.0988 4.2772 -2.1143 C 0 0 0 0 0 0 -6.7815 4.1257 -3.1282 O 0 0 0 0 0 0 -4.7164 3.7231 -1.9781 C 0 0 0 0 0 0 -4.1739 2.9613 -3.0396 C 0 0 0 0 0 0 -2.8844 2.4041 -2.9417 C 0 0 0 0 0 0 -2.1200 2.6188 -1.7762 C 0 0 0 0 0 0 -2.6486 3.3636 -0.7039 C 0 0 0 0 0 0 -3.9400 3.9176 -0.8087 C 0 0 0 0 0 0 -0.8045 2.0422 -1.6436 N 0 0 0 0 0 0 0.1576 2.1718 -2.5795 C 0 0 0 0 0 0 1.3080 1.5134 -2.4267 N 0 0 0 0 0 0 -9.7290 8.7042 -0.9554 C 0 0 0 0 0 0 -10.7747 9.0760 -0.0715 O 0 0 0 0 0 0 -11.1094 10.4506 -0.1666 C 0 0 0 0 0 0 -12.9079 5.5289 4.0473 H 0 0 0 0 0 0 -13.2494 3.8638 3.5737 H 0 0 0 0 0 0 -11.6437 4.3009 4.1453 H 0 0 0 0 0 0 -11.3017 5.7375 2.0847 H 0 0 0 0 0 0 -12.9132 5.2797 1.5145 H 0 0 0 0 0 0 -11.4738 6.6581 -0.5288 H 0 0 0 0 0 0 -7.2898 7.4666 -1.1677 H 0 0 0 0 0 0 -8.6410 3.4145 -0.5701 H 0 0 0 0 0 0 -4.7618 2.7865 -3.9317 H 0 0 0 0 0 0 -2.5124 1.7975 -3.7559 H 0 0 0 0 0 0 -2.0818 3.5229 0.2029 H 0 0 0 0 0 0 -4.3304 4.4855 0.0252 H 0 0 0 0 0 0 -0.5101 1.7522 -0.7213 H 0 0 0 0 0 0 0.7169 3.0582 -4.3720 H 0 0 0 0 0 0 1.4433 0.8528 -1.6712 H 0 0 0 0 0 0 2.0719 1.5994 -3.0835 H 0 0 0 0 0 0 -8.8329 9.2852 -0.7300 H 0 0 0 0 0 0 -10.0121 8.9239 -1.9861 H 0 0 0 0 0 0 -11.4526 10.7059 -1.1701 H 0 0 0 0 0 0 -11.9145 10.6811 0.5313 H 0 0 0 0 0 0 -10.2573 11.0840 0.0837 H 0 0 0 0 0 0 0.0134 2.9527 -3.6545 N 0 3 0 0 0 0 -0.8405 3.4883 -3.7660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 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 33 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 49 2 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 41 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01551243 > -5.41043 > 5.76739e-05 > 1 > ZINC01551243-95 $$$$ ZINC01552512 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.3064 3.6330 10.7951 C 0 0 0 0 0 0 -2.8173 4.5967 9.7106 C 0 0 0 0 0 0 -3.1361 5.9708 10.3399 C 0 0 0 0 0 0 -1.7305 4.7953 8.6245 C 0 0 0 0 0 0 -2.2841 5.3967 7.4106 N 0 0 0 0 0 0 -2.8250 4.7985 6.3286 C 0 0 0 0 0 0 -3.6009 5.5785 5.4477 C 0 0 0 0 0 0 -4.2628 4.9784 4.3593 C 0 0 0 0 0 0 -4.1427 3.5919 4.1326 C 0 0 0 0 0 0 -3.3376 2.8150 4.9920 C 0 0 0 0 0 0 -2.6857 3.4128 6.0875 C 0 0 0 0 0 0 -4.8309 2.9736 2.9861 C 0 0 0 0 0 0 -4.2724 1.9937 2.2500 C 0 0 0 0 0 0 -5.0115 1.3120 1.1121 C 0 0 0 0 0 0 -6.4613 1.7688 0.9221 C 0 0 0 0 0 0 -7.1709 1.2541 0.0663 O 0 0 0 0 0 0 -6.9201 2.7412 1.7248 N 0 0 0 0 0 0 -6.1475 3.3458 2.7382 N 0 0 0 0 0 0 -5.3239 4.0021 9.6714 C 0 0 0 0 0 0 -6.3666 3.6630 8.5934 C 0 0 1 0 0 0 -6.2554 2.6226 8.2795 H 0 0 0 0 0 0 -7.8202 3.9206 9.0215 C 0 0 0 0 0 0 -8.6300 3.3801 7.9897 O 0 0 0 0 0 0 -9.7801 4.0828 7.7265 C 0 0 0 0 0 0 -10.8099 4.1506 8.6896 C 0 0 0 0 0 0 -11.9972 4.8537 8.4078 C 0 0 0 0 0 0 -12.1624 5.4902 7.1627 C 0 0 0 0 0 0 -11.1387 5.4255 6.1973 C 0 0 0 0 0 0 -9.9479 4.7227 6.4752 C 0 0 0 0 0 0 -8.8786 4.6877 5.4885 C 0 0 0 0 0 0 -8.0130 4.6588 4.7178 N 0 0 0 0 0 0 -6.0636 4.5139 7.5022 O 0 0 0 0 0 0 -1.4047 4.0231 11.2707 H 0 0 0 0 0 0 -3.0420 3.4795 11.5858 H 0 0 0 0 0 0 -2.0522 2.6545 10.3848 H 0 0 0 0 0 0 -3.5778 6.6580 9.6163 H 0 0 0 0 0 0 -3.8151 5.8949 11.1896 H 0 0 0 0 0 0 -2.2294 6.4471 10.7169 H 0 0 0 0 0 0 -1.2462 3.8489 8.3809 H 0 0 0 0 0 0 -0.9279 5.4332 9.0010 H 0 0 0 0 0 0 -2.0865 6.3869 7.2916 H 0 0 0 0 0 0 -3.7198 6.6414 5.6031 H 0 0 0 0 0 0 -4.8552 5.5889 3.6924 H 0 0 0 0 0 0 -3.2222 1.7550 4.8160 H 0 0 0 0 0 0 -2.0704 2.7853 6.7132 H 0 0 0 0 0 0 -3.2611 1.6628 2.4335 H 0 0 0 0 0 0 -5.0107 0.2360 1.2845 H 0 0 0 0 0 0 -4.4698 1.4882 0.1830 H 0 0 0 0 0 0 -7.8659 3.0789 1.6191 H 0 0 0 0 0 0 -6.6376 3.9580 3.3868 H 0 0 0 0 0 0 -5.3487 3.2808 10.4893 H 0 0 0 0 0 0 -5.5619 4.9805 10.0886 H 0 0 0 0 0 0 -8.0475 3.4016 9.9538 H 0 0 0 0 0 0 -7.9983 4.9865 9.1840 H 0 0 0 0 0 0 -10.7017 3.6519 9.6418 H 0 0 0 0 0 0 -12.7876 4.8988 9.1444 H 0 0 0 0 0 0 -13.0766 6.0265 6.9474 H 0 0 0 0 0 0 -11.2719 5.9196 5.2446 H 0 0 0 0 0 0 -6.6875 4.3445 6.8004 H 0 0 0 0 0 0 -3.9950 4.0212 9.0218 N 0 3 0 0 0 0 -3.7687 3.1125 8.6532 H 0 0 0 0 0 0 -4.1247 4.6048 8.1947 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 60 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 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 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 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 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 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 31 3 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC01552512 > 20_S_32_22_19_21 > 9.77531 > 8.29346e-05 > 1 > 20_S_32_22_19_21 > 20_S_32_22_19_21 > ZINC01552512-96 $$$$ ZINC01552869 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 4.1201 4.8700 7.7812 C 0 0 0 0 0 0 4.7956 4.4831 6.4616 C 0 0 0 0 0 0 6.2258 3.9779 6.6957 C 0 0 0 0 0 0 3.9993 3.4849 5.7677 N 0 0 0 0 0 0 4.0395 3.0905 4.4806 C 0 0 0 0 0 0 4.8159 3.7404 3.5032 C 0 0 0 0 0 0 4.8009 3.2696 2.1839 C 0 0 0 0 0 0 4.0113 2.1569 1.8454 C 0 0 0 0 0 0 3.2440 1.5268 2.8620 C 0 0 0 0 0 0 3.2691 1.9987 4.1556 N 0 3 0 0 0 0 2.5577 1.4292 5.0790 O 0 5 0 0 0 0 2.3873 0.2898 2.5812 C 0 0 0 0 0 0 0.8999 0.6428 2.4970 C 0 0 0 0 0 0 0.3139 0.5642 1.4195 O 0 0 0 0 0 0 0.3085 1.0184 3.6412 N 0 0 0 0 0 0 -1.0889 1.3340 3.9430 C 0 0 0 0 0 0 -2.1144 0.9528 2.8834 C 0 0 0 0 0 0 -2.6867 1.9403 2.0542 C 0 0 0 0 0 0 -3.5758 1.5731 1.0237 C 0 0 0 0 0 0 -3.8914 0.2121 0.8122 C 0 0 0 0 0 0 -3.3349 -0.7744 1.6566 C 0 0 0 0 0 0 -2.4531 -0.4028 2.6905 C 0 0 0 0 0 0 -4.7644 -0.1780 -0.2899 C 0 0 0 0 0 0 -5.9142 0.4626 -0.5014 N 0 0 0 0 0 0 4.0250 1.6881 0.4505 C 0 0 0 0 0 0 5.1864 1.0902 -0.0841 C 0 0 0 0 0 0 5.2159 0.6414 -1.4190 C 0 0 0 0 0 0 4.0754 0.7957 -2.2339 C 0 0 0 0 0 0 2.9109 1.3977 -1.7140 C 0 0 0 0 0 0 2.8903 1.8389 -0.3761 C 0 0 0 0 0 0 1.8261 1.5558 -2.4888 N 0 0 0 0 0 0 6.3273 0.0708 -1.9092 N 0 0 0 0 0 0 4.0407 4.0185 8.4582 H 0 0 0 0 0 0 4.6856 5.6474 8.2964 H 0 0 0 0 0 0 3.1153 5.2588 7.6122 H 0 0 0 0 0 0 4.8395 5.3783 5.8392 H 0 0 0 0 0 0 6.7286 3.7380 5.7589 H 0 0 0 0 0 0 6.8288 4.7324 7.2021 H 0 0 0 0 0 0 6.2350 3.0802 7.3150 H 0 0 0 0 0 0 3.4145 2.8571 6.3155 H 0 0 0 0 0 0 5.4223 4.5958 3.7591 H 0 0 0 0 0 0 5.3955 3.7640 1.4275 H 0 0 0 0 0 0 2.5384 -0.4471 3.3708 H 0 0 0 0 0 0 2.6941 -0.2065 1.6611 H 0 0 0 0 0 0 0.9657 1.1024 4.4230 H 0 0 0 0 0 0 -1.3530 0.8370 4.8772 H 0 0 0 0 0 0 -1.1542 2.4037 4.1452 H 0 0 0 0 0 0 -2.4132 2.9783 2.1851 H 0 0 0 0 0 0 -3.9754 2.3406 0.3753 H 0 0 0 0 0 0 -3.5687 -1.8207 1.5155 H 0 0 0 0 0 0 -2.0021 -1.1608 3.3163 H 0 0 0 0 0 0 -4.9773 -1.5065 -1.8666 H 0 0 0 0 0 0 -6.1883 1.1771 0.1606 H 0 0 0 0 0 0 -6.5431 0.2443 -1.2587 H 0 0 0 0 0 0 6.0576 0.9741 0.5447 H 0 0 0 0 0 0 4.0951 0.4518 -3.2576 H 0 0 0 0 0 0 1.9989 2.2957 0.0290 H 0 0 0 0 0 0 1.0825 2.1643 -2.1806 H 0 0 0 0 0 0 1.9160 1.4572 -3.4902 H 0 0 0 0 0 0 6.3900 -0.2333 -2.8707 H 0 0 0 0 0 0 7.1687 -0.0266 -1.3584 H 0 0 0 0 0 0 -4.4145 -1.1791 -1.0970 N 0 3 0 0 0 0 -3.4938 -1.5825 -0.9689 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 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 25 1 0 0 0 9 10 1 0 0 0 9 12 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 2 0 0 0 13 15 1 0 0 0 15 16 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 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 23 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 62 2 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 32 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 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 52 62 1 0 0 0 62 63 1 0 0 0 M CHG 3 10 1 11 -1 62 1 M END > ZINC01552869 > -30.6498 > 7.83215e-05 > 1 > ZINC01552869-97 $$$$ ZINC01553076 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.6618 -3.0075 3.7436 C 0 0 0 0 0 0 -6.4876 -2.1155 3.3886 C 0 0 0 0 0 0 -6.6578 -0.7749 2.9846 C 0 0 0 0 0 0 -5.5308 0.0090 2.6654 C 0 0 0 0 0 0 -4.2391 -0.5751 2.7633 C 0 0 0 0 0 0 -3.0624 0.1521 2.4655 C 0 0 0 0 0 0 -1.7916 -0.4567 2.5620 C 0 0 0 0 0 0 -1.6996 -1.8055 2.9780 C 0 0 0 0 0 0 -2.8611 -2.5414 3.2831 C 0 0 0 0 0 0 -4.1261 -1.9312 3.1750 C 0 0 0 0 0 0 -0.6927 0.2727 2.2831 N 0 0 0 0 0 0 0.5264 0.0045 1.6963 C 0 0 0 0 0 0 0.7669 -1.2379 1.3237 N 0 0 0 0 0 0 1.9675 -1.3660 0.7689 C 0 0 0 0 0 0 2.8772 -0.4199 0.5871 N 0 0 0 0 0 0 2.4655 0.7546 1.0203 C 0 0 0 0 0 0 1.3089 1.0604 1.5801 N 0 0 0 0 0 0 3.3405 1.8070 0.8953 N 0 0 0 0 0 0 4.7575 1.6940 0.5834 C 0 0 0 0 0 0 5.4266 3.0603 0.3459 C 0 0 0 0 0 0 4.8964 3.7495 -0.9225 C 0 0 0 0 0 0 5.5890 5.1002 -1.1817 C 0 0 0 0 0 0 7.0710 4.9860 -1.1898 N 0 0 0 0 0 0 7.6523 4.2435 -0.0418 C 0 0 0 0 0 0 6.9462 2.8980 0.1990 C 0 0 0 0 0 0 7.8474 5.6374 -2.1020 C 0 0 0 0 0 0 7.3127 6.3638 -3.0908 N 0 0 0 0 0 0 -5.7174 1.2851 2.2795 N 0 0 0 0 0 0 -7.5884 -3.3530 4.7758 H 0 0 0 0 0 0 -8.6087 -2.4758 3.6393 H 0 0 0 0 0 0 -7.6983 -3.8797 3.0893 H 0 0 0 0 0 0 -7.6545 -0.3575 2.9220 H 0 0 0 0 0 0 -3.1384 1.1808 2.1521 H 0 0 0 0 0 0 -0.7352 -2.2877 3.0720 H 0 0 0 0 0 0 -2.7434 -3.5694 3.5946 H 0 0 0 0 0 0 -0.7760 1.2638 2.4434 H 0 0 0 0 0 0 2.2366 -2.3575 0.4360 H 0 0 0 0 0 0 3.0073 2.6565 1.3208 H 0 0 0 0 0 0 5.2396 1.1751 1.4137 H 0 0 0 0 0 0 4.8828 1.0537 -0.2920 H 0 0 0 0 0 0 5.2328 3.6978 1.2109 H 0 0 0 0 0 0 5.0255 3.0949 -1.7863 H 0 0 0 0 0 0 3.8213 3.9119 -0.8315 H 0 0 0 0 0 0 5.3085 5.8158 -0.4076 H 0 0 0 0 0 0 5.2112 5.4997 -2.1207 H 0 0 0 0 0 0 7.5706 4.8712 0.8466 H 0 0 0 0 0 0 8.7135 4.0482 -0.1831 H 0 0 0 0 0 0 7.3519 2.4378 1.1018 H 0 0 0 0 0 0 7.1748 2.2091 -0.6165 H 0 0 0 0 0 0 9.7801 6.0613 -2.7174 H 0 0 0 0 0 0 6.3091 6.4381 -3.1896 H 0 0 0 0 0 0 7.8690 6.8560 -3.7763 H 0 0 0 0 0 0 -6.6403 1.6922 2.1926 H 0 0 0 0 0 0 -4.9648 1.8851 1.9755 H 0 0 0 0 0 0 -5.2422 -2.6338 3.4659 N 0 3 0 0 0 0 -5.1422 -3.6061 3.7602 H 0 0 0 0 0 0 9.1840 5.5868 -2.0533 N 0 3 0 0 0 0 9.6525 5.0512 -1.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 55 2 0 0 0 11 12 1 0 0 0 11 36 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 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 57 2 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 50 57 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC01553076 > -139.287 > 9.90849e-05 > 1 > ZINC01553076-98 $$$$ ZINC01554097 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 8.5546 -1.6764 -4.5344 C 0 0 0 0 0 0 7.4458 -1.7795 -2.3177 C 0 0 0 0 0 0 8.3821 -0.8659 -1.4901 C 0 0 0 0 0 0 7.6391 -0.0568 -0.5305 N 0 0 0 0 0 0 6.8293 0.9462 -0.8931 C 0 0 0 0 0 0 6.6261 1.2066 -2.0768 O 0 0 0 0 0 0 6.1491 1.7441 0.2176 C 0 0 0 0 0 0 4.6588 1.9842 -0.0724 C 0 0 0 0 0 0 3.9349 2.6482 1.1125 C 0 0 0 0 0 0 2.5223 2.8587 0.8643 N 0 0 0 0 0 0 1.6308 1.7949 1.1380 C 0 0 0 0 0 0 2.0310 0.7013 1.5465 O 0 0 0 0 0 0 0.2225 2.0910 0.8772 C 0 0 0 0 0 0 -0.1744 3.2990 0.4072 C 0 0 0 0 0 0 0.7552 4.2768 0.1291 N 0 0 0 0 0 0 0.4778 5.1672 -0.2579 H 0 0 0 0 0 0 2.1167 4.1015 0.3422 C 0 0 0 0 0 0 2.8933 5.0126 0.0654 O 0 0 0 0 0 0 -1.5137 3.5615 0.1427 N 0 0 0 0 0 0 -2.1912 4.7246 0.2630 C 0 0 0 0 0 0 -3.4338 4.8439 -0.4082 C 0 0 0 0 0 0 -4.1992 6.0272 -0.3188 C 0 0 0 0 0 0 -3.7034 7.0829 0.4631 C 0 0 0 0 0 0 -2.4961 6.9705 1.1382 C 0 0 0 0 0 0 -1.7217 5.8006 1.0599 C 0 0 0 0 0 0 -2.1817 8.2160 1.9212 C 0 0 0 0 0 0 -3.4725 9.0619 1.8023 C 0 0 0 0 0 0 -4.3507 8.4196 0.7015 C 0 0 0 0 0 0 7.4773 -3.7770 -3.7987 C 0 0 0 0 0 0 8.5303 -4.8297 -4.1772 C 0 0 0 0 0 0 9.5651 -4.7503 -3.2095 O 0 0 0 0 0 0 9.2032 -0.8548 -4.2311 H 0 0 0 0 0 0 9.1047 -2.2494 -5.2816 H 0 0 0 0 0 0 7.6778 -1.2453 -5.0210 H 0 0 0 0 0 0 6.9755 -2.4735 -1.6193 H 0 0 0 0 0 0 6.6293 -1.2206 -2.7778 H 0 0 0 0 0 0 8.9508 -0.1863 -2.1265 H 0 0 0 0 0 0 9.1133 -1.4641 -0.9447 H 0 0 0 0 0 0 7.7830 -0.2128 0.4581 H 0 0 0 0 0 0 6.6642 2.6995 0.3247 H 0 0 0 0 0 0 6.2565 1.2194 1.1676 H 0 0 0 0 0 0 4.1746 1.0356 -0.3094 H 0 0 0 0 0 0 4.5556 2.6118 -0.9597 H 0 0 0 0 0 0 4.3780 3.6135 1.3647 H 0 0 0 0 0 0 4.0138 2.0520 2.0235 H 0 0 0 0 0 0 -0.5061 1.3192 1.0759 H 0 0 0 0 0 0 -2.1039 2.7631 -0.0478 H 0 0 0 0 0 0 -3.8088 4.0298 -1.0107 H 0 0 0 0 0 0 -5.1424 6.1166 -0.8378 H 0 0 0 0 0 0 -0.8018 5.7354 1.6214 H 0 0 0 0 0 0 -1.9347 7.9847 2.9580 H 0 0 0 0 0 0 -1.3318 8.7248 1.4651 H 0 0 0 0 0 0 -4.0110 8.9966 2.7487 H 0 0 0 0 0 0 -3.2731 10.1188 1.6235 H 0 0 0 0 0 0 -4.3223 9.0036 -0.2191 H 0 0 0 0 0 0 -5.3899 8.3107 1.0140 H 0 0 0 0 0 0 6.8955 -4.1845 -2.9700 H 0 0 0 0 0 0 6.7693 -3.6004 -4.6108 H 0 0 0 0 0 0 8.0915 -5.8297 -4.1890 H 0 0 0 0 0 0 8.9437 -4.6482 -5.1711 H 0 0 0 0 0 0 10.1392 -5.5057 -3.3057 H 0 0 0 0 0 0 8.1638 -2.5285 -3.3815 N 0 3 1 0 0 0 9.0119 -2.9185 -2.9732 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 62 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 62 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 5 6 2 0 0 0 5 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 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 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 47 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 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 28 1 0 0 0 27 53 1 0 0 0 27 54 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 29 62 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC01554097 > 62_S_29_2_1_63 > 8.01813 > 0.000166137 > 1 > 62_S_29_2_1_63 > 62_S_29_2_1_63 > ZINC01554097-99 $$$$ ZINC01631935 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9216 4.9347 -0.5706 C 0 0 0 0 0 0 -3.7763 5.0617 0.9371 C 0 0 0 0 0 0 -4.7992 5.7166 1.6537 C 0 0 0 0 0 0 -4.6944 5.8968 3.0438 C 0 0 0 0 0 0 -3.5602 5.4275 3.7284 C 0 0 0 0 0 0 -2.5308 4.7632 3.0308 C 0 0 0 0 0 0 -2.6432 4.5581 1.6323 C 0 0 0 0 0 0 -1.5765 3.9173 0.9510 N 0 0 0 0 0 0 -1.6199 2.7495 0.2926 C 0 0 0 0 0 0 -2.6597 2.1102 0.1415 O 0 0 0 0 0 0 -0.3093 2.3500 -0.2446 C 0 0 0 0 0 0 -0.3212 1.3627 -1.1756 C 0 0 0 0 0 0 0.8462 0.7758 -1.8809 C 0 0 0 0 0 0 0.6955 -0.6668 -2.3800 C 0 0 0 0 0 0 -0.3232 -1.3336 -2.2181 O 0 0 0 0 0 0 1.7786 -1.1497 -3.0149 N 0 0 0 0 0 0 1.7251 -2.0943 -3.3594 H 0 0 0 0 0 0 2.9651 -0.4053 -3.2176 C 0 0 0 0 0 0 4.0694 -0.9634 -3.8893 C 0 0 0 0 0 0 5.2442 -0.1985 -4.0796 C 0 0 0 0 0 0 5.2854 1.1273 -3.5849 C 0 0 0 0 0 0 4.1780 1.6831 -2.9130 C 0 0 0 0 0 0 3.0103 0.9209 -2.7245 C 0 0 0 0 0 0 1.9112 1.4795 -2.0540 N 0 0 0 0 0 0 6.4073 -0.7756 -4.7834 N 0 3 0 0 0 0 7.4034 -0.0745 -4.9265 O 0 0 0 0 0 0 6.3205 -1.9292 -5.1915 O 0 5 0 0 0 0 0.8767 2.9839 0.1508 N 0 0 0 0 0 0 1.2023 3.2362 1.4974 N 0 0 0 0 0 0 1.9461 4.2697 1.9032 C 0 0 0 0 0 0 2.3379 4.4028 3.0466 O 0 0 0 0 0 0 2.1958 5.1594 0.9605 N 0 0 0 0 0 0 -1.3214 4.2703 3.8068 C 0 0 0 0 0 0 -4.2982 3.9453 -0.8301 H 0 0 0 0 0 0 -4.6207 5.6735 -0.9621 H 0 0 0 0 0 0 -2.9672 5.0873 -1.0738 H 0 0 0 0 0 0 -5.6706 6.0915 1.1369 H 0 0 0 0 0 0 -5.4820 6.4015 3.5843 H 0 0 0 0 0 0 -3.4869 5.5795 4.7954 H 0 0 0 0 0 0 -0.6407 4.2541 1.1203 H 0 0 0 0 0 0 -1.2594 0.9032 -1.4624 H 0 0 0 0 0 0 4.0232 -1.9768 -4.2614 H 0 0 0 0 0 0 6.1747 1.7264 -3.7215 H 0 0 0 0 0 0 4.2298 2.6975 -2.5442 H 0 0 0 0 0 0 1.6761 2.7189 -0.4226 H 0 0 0 0 0 0 0.9971 2.4920 2.1537 H 0 0 0 0 0 0 1.8103 5.0285 0.0417 H 0 0 0 0 0 0 2.7378 5.9686 1.2155 H 0 0 0 0 0 0 -0.4531 4.8911 3.5874 H 0 0 0 0 0 0 -1.4968 4.3102 4.8819 H 0 0 0 0 0 0 -1.0900 3.2363 3.5510 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 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 41 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 42 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01631935 > -25.3885 > 8.58232e-05 > 1 > ZINC01631935-100 $$$$ ZINC01654872 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.2018 4.3013 4.0351 H 0 0 0 0 0 0 -8.8709 3.9386 4.9182 N 0 0 0 0 0 0 -7.6705 3.5471 4.8509 C 0 0 0 0 0 0 -6.9104 2.9739 6.0575 C 0 0 2 0 0 0 -7.3942 3.3744 6.9472 H 0 0 0 0 0 0 -5.4091 3.3790 6.0722 C 0 0 1 0 0 0 -4.8886 2.7037 6.7544 H 0 0 0 0 0 0 -4.7939 3.1902 4.6946 C 0 0 0 0 0 0 -5.6358 3.3309 3.5719 C 0 0 0 0 0 0 -5.1134 3.1064 2.2880 C 0 0 0 0 0 0 -3.7722 2.7230 2.1108 C 0 0 0 0 0 0 -2.9176 2.5699 3.2334 C 0 0 0 0 0 0 -3.4332 2.8263 4.5377 C 0 0 0 0 0 0 -2.6716 2.6827 5.6731 O 0 0 0 0 0 0 -1.7923 3.7651 5.9544 C 0 0 0 0 0 0 -1.5197 2.1081 2.9714 C 0 0 0 0 0 0 -0.6668 1.9505 3.8441 O 0 0 0 0 0 0 -1.1799 1.8463 1.5693 C 0 0 0 0 0 0 -2.0766 2.0468 0.5875 C 0 0 0 0 0 0 -3.3488 2.5024 0.8194 O 0 0 0 0 0 0 -1.7988 1.8090 -0.8812 C 0 0 0 0 0 0 -6.9591 3.6982 3.6806 O 0 0 0 0 0 0 -5.1747 4.8304 6.5638 C 0 0 0 0 0 0 -5.4144 5.0622 8.0634 C 0 0 0 0 0 0 -5.8015 4.1321 8.7733 O 0 0 0 0 0 0 -5.1545 6.4322 8.5942 C 0 0 0 0 0 0 -4.7405 7.4990 7.7593 C 0 0 0 0 0 0 -4.5048 8.7795 8.2977 C 0 0 0 0 0 0 -4.6799 9.0116 9.6749 C 0 0 0 0 0 0 -5.0913 7.9593 10.5139 C 0 0 0 0 0 0 -5.3274 6.6793 9.9757 C 0 0 0 0 0 0 -4.4555 10.2289 10.1848 N 0 0 0 0 0 0 -7.0884 1.4408 6.1333 C 0 0 0 0 0 0 -6.7430 0.7015 5.2173 O 0 0 0 0 0 0 -7.6062 0.9204 7.2444 N 0 0 0 0 0 0 -5.7548 3.2136 1.4255 H 0 0 0 0 0 0 -2.0984 4.2626 6.8742 H 0 0 0 0 0 0 -0.7819 3.3869 6.1099 H 0 0 0 0 0 0 -1.7545 4.5108 5.1581 H 0 0 0 0 0 0 -0.1846 1.4907 1.3515 H 0 0 0 0 0 0 -1.3193 0.8411 -1.0298 H 0 0 0 0 0 0 -1.1422 2.5856 -1.2738 H 0 0 0 0 0 0 -2.7251 1.8207 -1.4568 H 0 0 0 0 0 0 -4.1414 5.1088 6.3668 H 0 0 0 0 0 0 -5.7958 5.5202 5.9928 H 0 0 0 0 0 0 -4.5966 7.3620 6.6984 H 0 0 0 0 0 0 -4.1889 9.5789 7.6433 H 0 0 0 0 0 0 -5.2290 8.1206 11.5731 H 0 0 0 0 0 0 -5.6427 5.8827 10.6353 H 0 0 0 0 0 0 -4.6391 10.4351 11.1561 H 0 0 0 0 0 0 -4.2294 11.0169 9.5956 H 0 0 0 0 0 0 -7.8741 1.5103 8.0169 H 0 0 0 0 0 0 -7.7092 -0.0810 7.2878 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 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 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 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 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 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC01654872 > 4_S_33_3_6_5 > 6_S_8_4_23_7 > 30.6943 > 9.08525e-05 > 1 > 4_S_33_3_6_5 > 6_S_8_4_23_7 > 4_S_33_3_6_5 > 6_S_8_4_23_7 > ZINC01654872-101 $$$$ ZINC01728479 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.6640 2.3483 4.5109 C 0 0 0 0 0 0 2.0423 1.5827 5.7020 C 0 0 0 0 0 0 3.1054 1.4780 6.7114 N 0 0 0 0 0 0 3.1049 0.4273 7.4635 C 0 0 0 0 0 0 2.2595 -0.6752 7.3468 N 0 0 0 0 0 0 1.5148 -0.7311 6.2929 C 0 0 0 0 0 0 1.5007 0.2543 5.2930 N 0 0 0 0 0 0 0.8980 0.1297 4.0856 C 0 0 0 0 0 0 -0.4525 0.4971 3.9008 C 0 0 0 0 0 0 -1.0586 0.3560 2.6377 C 0 0 0 0 0 0 -0.3218 -0.1607 1.5543 C 0 0 0 0 0 0 1.0240 -0.5428 1.7310 C 0 0 0 0 0 0 1.6297 -0.3877 2.9965 C 0 0 0 0 0 0 1.8143 -1.1108 0.5654 C 0 0 0 0 0 0 2.6268 -2.2497 0.9654 N 0 0 0 0 0 0 3.5002 -2.8484 0.1534 C 0 0 0 0 0 0 3.6841 -2.4813 -1.0028 O 0 0 0 0 0 0 4.1474 -3.8570 0.7560 N 0 0 0 0 0 0 5.1084 -4.7380 0.1925 C 0 0 0 0 0 0 6.0441 -5.3314 1.0659 C 0 0 0 0 0 0 7.0051 -6.2347 0.5741 C 0 0 0 0 0 0 7.0354 -6.5550 -0.7962 C 0 0 0 0 0 0 6.1055 -5.9681 -1.6833 C 0 0 0 0 0 0 5.1321 -5.0796 -1.1803 C 0 0 0 0 0 0 6.0944 -6.3248 -3.1433 C 0 0 0 0 0 0 5.0617 -6.7746 -3.6392 O 0 0 0 0 0 0 7.2294 -6.1406 -3.8616 N 0 0 0 0 0 0 7.2975 -6.5819 -5.2566 C 0 0 0 0 0 0 8.4060 -5.4078 -3.3819 C 0 0 0 0 0 0 0.6879 -1.8155 6.1038 N 0 0 0 0 0 0 4.0335 0.3738 8.4618 N 0 0 0 0 0 0 0.9210 2.4519 6.3166 C 0 0 0 0 0 0 1.9279 2.5828 3.7414 H 0 0 0 0 0 0 3.0985 3.2954 4.8328 H 0 0 0 0 0 0 3.4608 1.7691 4.0433 H 0 0 0 0 0 0 -1.0284 0.8788 4.7310 H 0 0 0 0 0 0 -2.0917 0.6407 2.5011 H 0 0 0 0 0 0 -0.7965 -0.2677 0.5891 H 0 0 0 0 0 0 2.6653 -0.6590 3.1436 H 0 0 0 0 0 0 1.1414 -1.4177 -0.2375 H 0 0 0 0 0 0 2.4545 -0.3253 0.1590 H 0 0 0 0 0 0 2.4884 -2.5899 1.9016 H 0 0 0 0 0 0 3.9794 -3.9784 1.7392 H 0 0 0 0 0 0 6.0361 -5.0968 2.1203 H 0 0 0 0 0 0 7.7161 -6.6869 1.2503 H 0 0 0 0 0 0 7.7651 -7.2622 -1.1641 H 0 0 0 0 0 0 4.4061 -4.6680 -1.8681 H 0 0 0 0 0 0 6.7578 -5.8835 -5.8973 H 0 0 0 0 0 0 8.3244 -6.6526 -5.6156 H 0 0 0 0 0 0 6.8461 -7.5681 -5.3813 H 0 0 0 0 0 0 9.0791 -6.0754 -2.8440 H 0 0 0 0 0 0 8.9646 -4.9638 -4.2065 H 0 0 0 0 0 0 8.1315 -4.5860 -2.7182 H 0 0 0 0 0 0 0.0683 -1.9118 5.3143 H 0 0 0 0 0 0 0.6163 -2.5598 6.7792 H 0 0 0 0 0 0 4.6972 1.1093 8.6283 H 0 0 0 0 0 0 4.0925 -0.4152 9.0815 H 0 0 0 0 0 0 0.4359 1.9475 7.1533 H 0 0 0 0 0 0 1.3135 3.3982 6.6904 H 0 0 0 0 0 0 0.1504 2.6937 5.5859 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 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 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 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 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 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 46 1 0 0 0 23 24 1 0 0 0 23 25 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 27 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC01728479 > -62.6837 > 9.4163e-05 > 1 > ZINC01728479-102 $$$$ ZINC01750301 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -12.0490 6.1226 -7.6576 C 0 0 0 0 0 0 -10.9221 5.2429 -7.1367 C 0 0 0 0 0 0 -10.9805 4.0240 -7.2632 O 0 0 0 0 0 0 -9.8939 5.8640 -6.5494 N 0 0 0 0 0 0 -8.7407 5.1637 -5.9970 C 0 0 0 0 0 0 -7.7024 6.1553 -5.4533 C 0 0 0 0 0 0 -6.4929 5.4517 -4.8693 C 0 0 0 0 0 0 -5.4013 5.1131 -5.6950 C 0 0 0 0 0 0 -4.2793 4.4573 -5.1525 C 0 0 0 0 0 0 -4.2355 4.1327 -3.7816 C 0 0 0 0 0 0 -5.3308 4.4708 -2.9566 C 0 0 0 0 0 0 -6.4536 5.1262 -3.4980 C 0 0 0 0 0 0 -3.1477 3.5068 -3.2953 N 0 0 0 0 0 0 -2.9167 3.0904 -1.9220 C 0 0 0 0 0 0 -1.5458 2.4248 -1.7627 C 0 0 0 0 0 0 -1.2803 1.9863 -0.3143 C 0 0 0 0 0 0 0.0961 1.3448 -0.1425 C 0 0 0 0 0 0 1.2425 2.0603 0.0424 C 0 0 0 0 0 0 2.4813 1.4263 0.2045 N 0 0 0 0 0 0 2.5511 0.1403 0.1736 C 0 0 0 0 0 0 1.4160 -0.6378 -0.0176 N 0 0 0 0 0 0 1.4744 -1.6404 -0.0440 H 0 0 0 0 0 0 0.1807 -0.1245 -0.1802 C 0 0 0 0 0 0 -0.7737 -0.8825 -0.3469 O 0 0 0 0 0 0 3.7154 -0.5761 0.3215 N 0 0 0 0 0 0 1.2681 3.5276 0.1313 C 0 0 0 0 0 0 1.8388 4.2774 -0.9170 C 0 0 0 0 0 0 1.8814 5.6832 -0.8344 C 0 0 0 0 0 0 1.3656 6.3381 0.3015 C 0 0 0 0 0 0 0.8135 5.5878 1.3587 C 0 0 0 0 0 0 0.7701 4.1819 1.2772 C 0 0 0 0 0 0 -11.6771 6.8156 -8.4120 H 0 0 0 0 0 0 -12.8267 5.5092 -8.1137 H 0 0 0 0 0 0 -12.4987 6.6914 -6.8440 H 0 0 0 0 0 0 -9.9179 6.8689 -6.4813 H 0 0 0 0 0 0 -8.2922 4.5369 -6.7705 H 0 0 0 0 0 0 -9.0736 4.4927 -5.2028 H 0 0 0 0 0 0 -8.1495 6.7858 -4.6835 H 0 0 0 0 0 0 -7.3694 6.8258 -6.2468 H 0 0 0 0 0 0 -5.4186 5.3514 -6.7484 H 0 0 0 0 0 0 -3.4536 4.2058 -5.8014 H 0 0 0 0 0 0 -5.3248 4.2316 -1.9041 H 0 0 0 0 0 0 -7.2836 5.3740 -2.8528 H 0 0 0 0 0 0 -2.4153 3.2848 -3.9534 H 0 0 0 0 0 0 -3.7041 2.3977 -1.6201 H 0 0 0 0 0 0 -2.9839 3.9616 -1.2681 H 0 0 0 0 0 0 -0.7657 3.1184 -2.0800 H 0 0 0 0 0 0 -1.4809 1.5555 -2.4191 H 0 0 0 0 0 0 -2.0571 1.2924 0.0105 H 0 0 0 0 0 0 -1.3726 2.8442 0.3494 H 0 0 0 0 0 0 3.8040 -1.5795 0.3054 H 0 0 0 0 0 0 4.5969 -0.1057 0.4700 H 0 0 0 0 0 0 2.2397 3.7712 -1.7830 H 0 0 0 0 0 0 2.3124 6.2578 -1.6412 H 0 0 0 0 0 0 1.3992 7.4162 0.3646 H 0 0 0 0 0 0 0.4262 6.0897 2.2333 H 0 0 0 0 0 0 0.3545 3.6049 2.0902 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 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 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 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 21 23 1 0 0 0 23 24 2 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 M END > ZINC01750301 > -37.592 > 0.000108632 > 1 > ZINC01750301-103 $$$$ ZINC01756091 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.9133 -2.8243 -3.7666 C 0 0 0 0 0 0 1.1493 -2.3367 -2.5567 C 0 0 0 0 0 0 1.3025 -3.0179 -1.4296 N 0 0 0 0 0 0 0.5993 -2.5967 -0.3669 C 0 0 0 0 0 0 -0.2632 -1.4890 -0.4327 C 0 0 0 0 0 0 -0.3349 -0.8573 -1.6791 C 0 0 0 0 0 0 0.3704 -1.2707 -2.7343 N 0 0 0 0 0 0 -1.0914 0.2145 -1.9098 N 0 0 0 0 0 0 -1.0828 -1.0618 0.7849 C 0 0 0 0 0 0 -0.3009 -0.8723 2.0235 N 0 0 0 0 0 0 -0.7324 -1.3707 3.2047 C 0 0 0 0 0 0 -1.7515 -2.0454 3.3520 O 0 0 0 0 0 0 0.8715 -0.0915 2.0029 C 0 0 0 0 0 0 0.8873 1.2276 1.6873 C 0 0 0 0 0 0 -0.3571 2.0532 1.3555 C 0 0 0 0 0 0 -0.3304 3.5136 1.8375 C 0 0 0 0 0 0 -1.5675 4.1126 1.5135 O 0 0 0 0 0 0 2.4301 2.1116 1.7148 S 0 0 0 0 0 0 2.6698 2.6801 0.0099 C 0 0 0 0 0 0 3.4041 1.6465 -0.8193 C 0 0 0 0 0 0 3.0700 1.2005 -2.0455 C 0 0 0 0 0 0 3.9068 0.1590 -2.6839 C 0 0 0 0 0 0 4.2778 -0.9961 -1.9585 C 0 0 0 0 0 0 5.1054 -1.9762 -2.5404 C 0 0 0 0 0 0 5.5757 -1.8094 -3.8565 C 0 0 0 0 0 0 5.2187 -0.6601 -4.5869 C 0 0 0 0 0 0 4.3937 0.3194 -4.0002 C 0 0 0 0 0 0 1.9453 1.6718 -2.7197 N 0 0 0 0 0 0 1.4882 0.9745 -3.8525 O 0 0 0 0 0 0 2.1365 -0.8764 2.3466 C 0 0 0 0 0 0 1.2410 -3.3393 -4.4514 H 0 0 0 0 0 0 2.3684 -1.9858 -4.2939 H 0 0 0 0 0 0 2.7072 -3.5133 -3.4787 H 0 0 0 0 0 0 0.7176 -3.1600 0.5470 H 0 0 0 0 0 0 -1.8541 0.4124 -1.2826 H 0 0 0 0 0 0 -1.2592 0.4449 -2.8779 H 0 0 0 0 0 0 -1.8318 -1.8449 0.9144 H 0 0 0 0 0 0 -1.6642 -0.1678 0.5773 H 0 0 0 0 0 0 -0.0596 -1.0930 4.0319 H 0 0 0 0 0 0 -0.5166 2.0193 0.2777 H 0 0 0 0 0 0 -1.2267 1.5916 1.8215 H 0 0 0 0 0 0 -0.1723 3.5593 2.9162 H 0 0 0 0 0 0 0.4647 4.0876 1.3614 H 0 0 0 0 0 0 -1.5774 4.9989 1.8459 H 0 0 0 0 0 0 1.7159 2.9608 -0.4336 H 0 0 0 0 0 0 3.2841 3.5801 0.0385 H 0 0 0 0 0 0 4.2933 1.2488 -0.3506 H 0 0 0 0 0 0 3.9145 -1.1418 -0.9514 H 0 0 0 0 0 0 5.3741 -2.8576 -1.9763 H 0 0 0 0 0 0 6.2099 -2.5605 -4.3049 H 0 0 0 0 0 0 5.5776 -0.5254 -5.5968 H 0 0 0 0 0 0 4.1213 1.2010 -4.5632 H 0 0 0 0 0 0 1.1944 2.1440 -2.2317 H 0 0 0 0 0 0 1.0963 0.1575 -3.5175 H 0 0 0 0 0 0 2.5953 -0.4819 3.2539 H 0 0 0 0 0 0 1.9489 -1.9399 2.4988 H 0 0 0 0 0 0 2.8607 -0.7923 1.5352 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 4 5 1 0 0 0 4 34 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 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 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 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 47 1 0 0 0 21 22 1 0 0 0 21 28 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01756091 > -92.2877 > 0.000120871 > 1 > ZINC01756091-104 $$$$ ZINC01778859 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 6.0520 -7.3773 2.5001 C 0 0 0 0 0 0 5.6334 -7.1867 1.0696 C 0 0 0 0 0 0 6.4167 -7.0802 -0.1140 C 0 0 0 0 0 0 5.5353 -6.9085 -1.1492 C 0 0 0 0 0 0 4.2738 -6.9599 -0.5689 N 0 0 0 0 0 0 4.3438 -7.0925 0.7829 N 0 0 0 0 0 0 2.9633 -6.8107 -1.2115 C 0 0 1 0 0 0 3.0623 -7.1609 -2.2391 H 0 0 0 0 0 0 1.8681 -7.6734 -0.5552 C 0 0 0 0 0 0 2.5347 -5.3370 -1.2778 C 0 0 0 0 0 0 1.9677 -4.8937 -2.2770 O 0 0 0 0 0 0 2.8107 -4.5706 -0.2170 N 0 0 0 0 0 0 2.5130 -3.2137 -0.2070 N 0 0 0 0 0 0 3.1152 -2.3184 0.6629 C 0 0 0 0 0 0 4.0025 -2.6814 1.6093 C 0 0 0 0 0 0 2.7535 -0.9065 0.4344 C 0 0 0 0 0 0 1.4202 -0.5446 0.1421 C 0 0 0 0 0 0 1.0719 0.8037 -0.0659 C 0 0 0 0 0 0 2.0419 1.8210 0.0165 C 0 0 0 0 0 0 3.3788 1.4626 0.3166 C 0 0 0 0 0 0 3.7254 0.1133 0.5257 C 0 0 0 0 0 0 1.6135 3.1116 -0.2021 O 0 0 0 0 0 0 2.5777 4.1620 -0.1222 C 0 0 0 0 0 0 1.8908 5.5016 -0.3966 C 0 0 0 0 0 0 2.5194 6.5526 -0.3789 O 0 0 0 0 0 0 0.5885 5.4810 -0.6545 N 0 0 0 0 0 0 5.7422 -6.7027 -2.6205 C 0 0 0 0 0 0 7.8866 -7.1404 -0.1965 N 0 3 0 0 0 0 8.4021 -7.2377 -1.3043 O 0 0 0 0 0 0 8.5244 -7.0955 0.8492 O 0 5 0 0 0 0 6.6289 -6.5233 2.8548 H 0 0 0 0 0 0 5.1919 -7.4934 3.1602 H 0 0 0 0 0 0 6.6732 -8.2662 2.6098 H 0 0 0 0 0 0 1.6657 -7.3584 0.4692 H 0 0 0 0 0 0 0.9325 -7.6059 -1.1112 H 0 0 0 0 0 0 2.1632 -8.7222 -0.5277 H 0 0 0 0 0 0 3.2664 -4.9491 0.6044 H 0 0 0 0 0 0 2.0092 -2.8772 -1.0220 H 0 0 0 0 0 0 4.2940 -3.7085 1.7676 H 0 0 0 0 0 0 4.4573 -1.9457 2.2565 H 0 0 0 0 0 0 0.6506 -1.3008 0.0886 H 0 0 0 0 0 0 0.0464 1.0600 -0.2872 H 0 0 0 0 0 0 4.1614 2.2017 0.3921 H 0 0 0 0 0 0 4.7527 -0.1368 0.7455 H 0 0 0 0 0 0 3.0291 4.1995 0.8704 H 0 0 0 0 0 0 3.3688 4.0192 -0.8600 H 0 0 0 0 0 0 0.1273 4.5831 -0.6543 H 0 0 0 0 0 0 0.1071 6.3447 -0.8394 H 0 0 0 0 0 0 4.9496 -6.0982 -3.0611 H 0 0 0 0 0 0 6.6769 -6.1799 -2.8206 H 0 0 0 0 0 0 5.7729 -7.6585 -3.1435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 27 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 10 1 0 0 0 9 34 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 14 15 2 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 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 22 1 0 0 0 20 21 1 0 0 0 20 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 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01778859 > 7_S_5_10_9_8 > -17.3295 > 0.000133274 > 1 > 7_S_5_10_9_8 > 7_S_5_10_9_8 > ZINC01778859-105 $$$$ ZINC01778862 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.4582 -2.4568 -1.7319 C 0 0 0 0 0 0 0.7175 -2.1265 -0.4670 C 0 0 0 0 0 0 -0.1773 -1.0591 -0.1743 C 0 0 0 0 0 0 -0.5751 -1.2308 1.1258 C 0 0 0 0 0 0 0.1147 -2.3501 1.5754 N 0 0 0 0 0 0 0.8689 -2.9087 0.5911 N 0 0 0 0 0 0 0.0517 -2.9976 2.8904 C 0 0 2 0 0 0 -0.1947 -2.2276 3.6216 H 0 0 0 0 0 0 1.3979 -3.6066 3.3279 C 0 0 0 0 0 0 -1.0692 -4.0467 2.9469 C 0 0 0 0 0 0 -1.7627 -4.1689 3.9571 O 0 0 0 0 0 0 -1.2561 -4.8024 1.8593 N 0 0 0 0 0 0 -2.2809 -5.7381 1.7953 N 0 0 0 0 0 0 -2.7613 -6.2460 0.5985 C 0 0 0 0 0 0 -2.2516 -5.9231 -0.6059 C 0 0 0 0 0 0 -3.9304 -7.1351 0.7370 C 0 0 0 0 0 0 -5.0024 -7.0689 -0.1792 C 0 0 0 0 0 0 -6.1148 -7.9238 -0.0528 C 0 0 0 0 0 0 -6.1736 -8.8733 0.9965 C 0 0 0 0 0 0 -5.0997 -8.9441 1.9045 C 0 0 0 0 0 0 -3.9892 -8.0879 1.7776 C 0 0 0 0 0 0 -7.2189 -9.7475 1.1960 O 0 0 0 0 0 0 -8.3195 -9.6971 0.2874 C 0 0 0 0 0 0 -9.3585 -10.7451 0.6921 C 0 0 0 0 0 0 -10.3939 -10.8918 0.0545 O 0 0 0 0 0 0 -9.0949 -11.4887 1.7601 N 0 0 0 0 0 0 -1.5278 -0.4637 1.9940 C 0 0 0 0 0 0 -0.5901 0.0121 -1.0979 N 0 3 0 0 0 0 -0.2952 -0.1031 -2.2820 O 0 0 0 0 0 0 -1.2032 0.9693 -0.6394 O 0 5 0 0 0 0 2.0645 -1.6129 -2.0609 H 0 0 0 0 0 0 2.1253 -3.3090 -1.5982 H 0 0 0 0 0 0 0.7655 -2.7016 -2.5370 H 0 0 0 0 0 0 2.1887 -2.8569 3.3084 H 0 0 0 0 0 0 1.3371 -3.9992 4.3434 H 0 0 0 0 0 0 1.7013 -4.4264 2.6756 H 0 0 0 0 0 0 -0.6714 -4.7014 1.0386 H 0 0 0 0 0 0 -2.8141 -5.8523 2.6519 H 0 0 0 0 0 0 -2.6683 -6.3337 -1.5142 H 0 0 0 0 0 0 -1.4133 -5.2530 -0.7203 H 0 0 0 0 0 0 -4.9833 -6.3474 -0.9826 H 0 0 0 0 0 0 -6.9096 -7.8274 -0.7763 H 0 0 0 0 0 0 -5.1252 -9.6668 2.7065 H 0 0 0 0 0 0 -3.1733 -8.1773 2.4799 H 0 0 0 0 0 0 -8.7922 -8.7139 0.3049 H 0 0 0 0 0 0 -7.9912 -9.9082 -0.7315 H 0 0 0 0 0 0 -8.2246 -11.3197 2.2427 H 0 0 0 0 0 0 -9.7576 -12.1866 2.0528 H 0 0 0 0 0 0 -2.0141 -1.1055 2.7284 H 0 0 0 0 0 0 -1.0085 0.3324 2.5274 H 0 0 0 0 0 0 -2.3241 -0.0098 1.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 27 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 10 1 0 0 0 9 34 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 14 15 2 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 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 22 1 0 0 0 20 21 1 0 0 0 20 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 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01778862 > 7_R_5_10_9_8 > -17.3295 > 7.44205e-05 > 1 > 7_R_5_10_9_8 > 7_R_5_10_9_8 > ZINC01778862-106 $$$$ ZINC01834069 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.8097 5.6376 2.2929 C 0 0 0 0 0 0 6.3877 4.4370 2.7747 O 0 0 0 0 0 0 7.7911 4.5436 2.9718 C 0 0 0 0 0 0 8.3305 3.1375 3.2530 C 0 0 0 0 0 0 7.9301 2.2686 2.1584 N 0 0 0 0 0 0 8.6981 1.9338 1.1160 C 0 0 0 0 0 0 9.9104 2.1279 1.0861 O 0 0 0 0 0 0 7.9829 1.3325 -0.0978 C 0 0 0 0 0 0 6.7147 2.0051 -0.3468 N 0 0 0 0 0 0 5.4593 1.4580 -0.1057 C 0 0 0 0 0 0 4.5037 2.4009 -0.3740 C 0 0 0 0 0 0 5.1680 3.5741 -0.8531 C 0 0 0 0 0 0 6.5684 3.3051 -0.8229 C 0 0 0 0 0 0 7.5119 4.2741 -1.2144 C 0 0 0 0 0 0 7.0737 5.5369 -1.6542 C 0 0 0 0 0 0 5.6959 5.8241 -1.6955 C 0 0 0 0 0 0 4.7549 4.8526 -1.2961 C 0 0 0 0 0 0 3.0451 2.2771 -0.2069 C 0 0 0 0 0 0 2.3127 1.7226 0.7976 C 0 0 0 0 0 0 2.8832 1.2370 2.0762 C 0 0 0 0 0 0 4.0503 1.4389 2.4053 O 0 0 0 0 0 0 2.0750 0.5084 2.9380 N 0 0 0 0 0 0 0.8152 0.4126 2.6867 C 0 0 0 0 0 0 0.1347 0.9985 1.6057 N 0 0 0 0 0 0 0.8443 1.6507 0.6406 C 0 0 0 0 0 0 0.2748 2.1501 -0.3372 O 0 0 0 0 0 0 -1.2979 0.9633 1.5271 C 0 0 0 0 0 0 -1.9424 0.2662 0.4774 C 0 0 0 0 0 0 -3.3482 0.2270 0.4070 C 0 0 0 0 0 0 -4.1223 0.8812 1.3839 C 0 0 0 0 0 0 -3.4902 1.5772 2.4316 C 0 0 0 0 0 0 -2.0845 1.6194 2.5041 C 0 0 0 0 0 0 0.0366 -0.3413 3.5333 O 0 0 0 0 0 0 4.7375 5.4978 2.1551 H 0 0 0 0 0 0 5.9578 6.4578 2.9964 H 0 0 0 0 0 0 6.2347 5.9213 1.3292 H 0 0 0 0 0 0 8.0084 5.2156 3.8032 H 0 0 0 0 0 0 8.2739 4.9520 2.0815 H 0 0 0 0 0 0 7.9072 2.7510 4.1802 H 0 0 0 0 0 0 9.4144 3.1576 3.3808 H 0 0 0 0 0 0 6.9323 2.1541 2.0403 H 0 0 0 0 0 0 7.8131 0.2687 0.0686 H 0 0 0 0 0 0 8.6131 1.4287 -0.9828 H 0 0 0 0 0 0 5.3474 0.4498 0.2678 H 0 0 0 0 0 0 8.5675 4.0486 -1.1730 H 0 0 0 0 0 0 7.7934 6.2844 -1.9586 H 0 0 0 0 0 0 5.3587 6.7943 -2.0339 H 0 0 0 0 0 0 3.7003 5.0819 -1.3251 H 0 0 0 0 0 0 2.5115 2.6278 -1.0803 H 0 0 0 0 0 0 -1.3605 -0.2340 -0.2835 H 0 0 0 0 0 0 -3.8325 -0.3026 -0.4005 H 0 0 0 0 0 0 -5.2009 0.8518 1.3273 H 0 0 0 0 0 0 -4.0846 2.0811 3.1798 H 0 0 0 0 0 0 -1.6142 2.1587 3.3135 H 0 0 0 0 0 0 0.6422 -0.6567 4.1854 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 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 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 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 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 18 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 45 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 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 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 24 27 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 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 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01834069 > 30.0572 > 0.000112286 > 1 > ZINC01834069-107 $$$$ ZINC01834216 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.9519 5.1075 -3.2113 C 0 0 0 0 0 0 -11.5036 5.7643 -2.0802 O 0 0 0 0 0 0 -10.7482 5.8400 -0.9272 C 0 0 0 0 0 0 -9.4435 5.2993 -0.8033 C 0 0 0 0 0 0 -8.7241 5.4110 0.4051 C 0 0 0 0 0 0 -9.3203 6.0721 1.5004 C 0 0 0 0 0 0 -10.6141 6.6122 1.3882 C 0 0 0 0 0 0 -11.3359 6.5001 0.1753 C 0 0 0 0 0 0 -12.6052 7.0032 -0.0092 O 0 0 0 0 0 0 -13.2394 7.6782 1.0756 C 0 0 0 0 0 0 -14.6275 8.1399 0.6270 C 0 0 0 0 0 0 -15.3721 8.7483 1.3858 O 0 0 0 0 0 0 -14.9908 7.8539 -0.6179 N 0 0 0 0 0 0 -7.3718 4.8368 0.4947 C 0 0 0 0 0 0 -6.6704 4.9067 1.5690 N 0 0 0 0 0 0 -5.4370 4.3460 1.5468 N 0 0 0 0 0 0 -4.5879 4.3347 2.5851 C 0 0 0 0 0 0 -4.8428 4.8378 3.6781 O 0 0 0 0 0 0 -3.2382 3.6482 2.3608 C 0 0 0 0 0 0 -3.1468 3.1767 1.0148 O 0 0 0 0 0 0 -1.9912 2.5339 0.6308 C 0 0 0 0 0 0 -0.8878 2.2953 1.4860 C 0 0 0 0 0 0 0.2551 1.6273 1.0049 C 0 0 0 0 0 0 0.3248 1.1879 -0.3357 C 0 0 0 0 0 0 -0.7801 1.4217 -1.1873 C 0 0 0 0 0 0 -1.9224 2.0891 -0.7037 C 0 0 0 0 0 0 1.4899 0.5163 -0.7913 N 0 0 0 0 0 0 1.8516 0.3849 -2.0707 C 0 0 0 0 0 0 2.9997 -0.2696 -2.1680 N 0 0 0 0 0 0 3.3360 -0.5318 -0.8461 N 0 0 0 0 0 0 2.4434 -0.0577 -0.0201 N 0 0 0 0 0 0 -10.0432 5.6026 -3.5564 H 0 0 0 0 0 0 -10.7368 4.0595 -2.9986 H 0 0 0 0 0 0 -11.6719 5.1356 -4.0290 H 0 0 0 0 0 0 -8.9763 4.7917 -1.6324 H 0 0 0 0 0 0 -8.7885 6.1702 2.4371 H 0 0 0 0 0 0 -11.0289 7.1087 2.2519 H 0 0 0 0 0 0 -13.3520 7.0147 1.9343 H 0 0 0 0 0 0 -12.6619 8.5519 1.3812 H 0 0 0 0 0 0 -14.3258 7.3493 -1.1885 H 0 0 0 0 0 0 -15.8953 8.1398 -0.9514 H 0 0 0 0 0 0 -6.9703 4.3400 -0.3902 H 0 0 0 0 0 0 -5.1388 3.9079 0.6874 H 0 0 0 0 0 0 -3.1526 2.8205 3.0665 H 0 0 0 0 0 0 -2.4463 4.3683 2.5721 H 0 0 0 0 0 0 -0.8885 2.6119 2.5182 H 0 0 0 0 0 0 1.0857 1.4553 1.6753 H 0 0 0 0 0 0 -0.7783 1.0861 -2.2131 H 0 0 0 0 0 0 -2.7595 2.2592 -1.3649 H 0 0 0 0 0 0 1.3066 0.7632 -2.9219 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 14 1 0 0 0 6 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 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 40 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 16 17 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 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 31 1 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 30 31 2 0 0 0 M END > ZINC01834216 > 9.83661 > 8.73301e-05 > 1 > ZINC01834216-108 $$$$ ZINC01854025 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.6410 -1.8913 2.4864 C 0 0 0 0 0 0 4.7373 -1.4834 0.2054 C 0 0 0 0 0 0 3.6032 -2.4744 0.2855 C 0 0 0 0 0 0 3.5945 -3.8466 0.2716 C 0 0 0 0 0 0 2.2717 -4.2825 0.3314 N 0 0 0 0 0 0 1.4819 -3.2598 0.3894 N 0 0 0 0 0 0 2.2521 -2.1449 0.3683 N 0 0 0 0 0 0 1.6643 -0.8582 0.4718 C 0 0 0 0 0 0 0.3432 -0.5064 0.0452 C 0 0 0 0 0 0 0.1204 0.7574 0.2872 N 0 0 0 0 0 0 1.3036 1.2289 0.8777 O 0 0 0 0 0 0 2.2524 0.1995 0.9800 N 0 0 0 0 0 0 -0.6287 -1.3064 -0.5697 N 0 0 0 0 0 0 4.7839 -4.7464 0.2386 C 0 0 0 0 0 0 5.9205 -4.3113 0.4294 O 0 0 0 0 0 0 4.4988 -6.0300 -0.0123 N 0 0 0 0 0 0 5.4317 -7.0090 -0.0842 N 0 0 0 0 0 0 5.0279 -8.2079 -0.3198 C 0 0 0 0 0 0 5.9443 -9.3658 -0.4200 C 0 0 0 0 0 0 5.3634 -10.6269 -0.6874 C 0 0 0 0 0 0 6.1598 -11.7830 -0.7984 C 0 0 0 0 0 0 7.5540 -11.6923 -0.6426 C 0 0 0 0 0 0 8.1485 -10.4459 -0.3761 C 0 0 0 0 0 0 7.3584 -9.2852 -0.2639 C 0 0 0 0 0 0 8.0023 -8.1083 -0.0040 O 0 0 0 0 0 0 5.9293 0.3500 1.3914 C 0 0 0 0 0 0 7.4175 0.0823 1.0581 C 0 0 0 0 0 0 8.1852 1.4005 0.8648 C 0 0 0 0 0 0 8.0496 2.3123 2.0948 C 0 0 0 0 0 0 6.5746 2.5752 2.4380 C 0 0 0 0 0 0 5.8025 1.2598 2.6341 C 0 0 0 0 0 0 6.5501 -2.3653 2.1136 H 0 0 0 0 0 0 5.8702 -1.4447 3.4533 H 0 0 0 0 0 0 4.9146 -2.6822 2.6746 H 0 0 0 0 0 0 5.6167 -1.9353 -0.2543 H 0 0 0 0 0 0 4.4453 -0.6925 -0.4873 H 0 0 0 0 0 0 -1.5349 -0.9157 -0.7910 H 0 0 0 0 0 0 -0.5143 -2.2978 -0.7253 H 0 0 0 0 0 0 3.5306 -6.2947 -0.1415 H 0 0 0 0 0 0 3.9624 -8.4027 -0.4554 H 0 0 0 0 0 0 4.2943 -10.7230 -0.8112 H 0 0 0 0 0 0 5.7019 -12.7406 -1.0033 H 0 0 0 0 0 0 8.1695 -12.5767 -0.7270 H 0 0 0 0 0 0 9.2205 -10.3786 -0.2568 H 0 0 0 0 0 0 7.3868 -7.3861 0.0443 H 0 0 0 0 0 0 5.5103 0.9289 0.5655 H 0 0 0 0 0 0 7.9017 -0.4790 1.8584 H 0 0 0 0 0 0 7.5151 -0.5204 0.1542 H 0 0 0 0 0 0 7.8156 1.9221 -0.0198 H 0 0 0 0 0 0 9.2399 1.1936 0.6748 H 0 0 0 0 0 0 8.5623 3.2587 1.9129 H 0 0 0 0 0 0 8.5532 1.8573 2.9497 H 0 0 0 0 0 0 6.1136 3.1640 1.6430 H 0 0 0 0 0 0 6.5099 3.1847 3.3411 H 0 0 0 0 0 0 4.7549 1.4893 2.8365 H 0 0 0 0 0 0 6.1907 0.7662 3.5255 H 0 0 0 0 0 0 5.1076 -0.8910 1.5219 N 0 3 2 0 0 0 4.2321 -0.5627 1.9081 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 57 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 57 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 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 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 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 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 57 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 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 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01854025 > 57_R_26_2_1_58 > 58.5565 > 8.51995e-05 > 1 > 57_R_26_2_1_58 > 57_R_26_2_1_58 > ZINC01854025-109 $$$$ ZINC01856560 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.9623 10.4684 -9.0241 C 0 0 0 0 0 0 9.0136 9.8838 -8.1020 C 0 0 0 0 0 0 9.1828 10.4089 -6.8029 C 0 0 0 0 0 0 10.1791 9.8860 -5.9549 C 0 0 0 0 0 0 10.9984 8.8344 -6.4094 C 0 0 0 0 0 0 10.8463 8.3165 -7.7103 C 0 0 0 0 0 0 9.8492 8.8411 -8.5565 C 0 0 0 0 0 0 12.2280 8.1313 -5.3134 S 0 0 0 0 0 0 12.5612 9.1232 -4.2841 O 0 0 0 0 0 0 13.2650 7.4834 -6.1257 O 0 0 0 0 0 0 11.3627 6.8586 -4.5110 N 0 0 0 0 0 0 11.1133 5.5835 -5.2052 C 0 0 0 0 0 0 9.6486 5.4968 -5.6727 C 0 0 0 0 0 0 8.9695 7.0757 -3.9188 C 0 0 0 0 0 0 10.4226 7.1776 -3.4225 C 0 0 0 0 0 0 7.2943 5.4849 -4.8432 C 0 0 0 0 0 0 6.7032 4.7072 -3.6738 C 0 0 0 0 0 0 7.4688 4.3311 -2.7854 O 0 0 0 0 0 0 5.3892 4.4639 -3.6582 N 0 0 0 0 0 0 4.8219 3.7558 -2.6051 N 0 0 0 0 0 0 3.4865 3.3868 -2.5718 C 0 0 0 0 0 0 2.6007 3.6715 -3.5454 C 0 0 0 0 0 0 3.1096 2.5890 -1.3907 C 0 0 0 0 0 0 3.5637 2.9578 -0.1033 C 0 0 0 0 0 0 3.2019 2.2004 1.0276 C 0 0 0 0 0 0 2.3794 1.0683 0.8828 C 0 0 0 0 0 0 1.9137 0.6966 -0.3910 C 0 0 0 0 0 0 2.2744 1.4560 -1.5224 C 0 0 0 0 0 0 1.1154 -0.4016 -0.5152 O 0 0 0 0 0 0 8.3851 11.2931 -9.5994 H 0 0 0 0 0 0 7.5925 9.7200 -9.7258 H 0 0 0 0 0 0 7.1108 10.8502 -8.4598 H 0 0 0 0 0 0 8.5653 11.2293 -6.4624 H 0 0 0 0 0 0 10.3295 10.2966 -4.9662 H 0 0 0 0 0 0 11.5047 7.5328 -8.0578 H 0 0 0 0 0 0 9.7436 8.4579 -9.5625 H 0 0 0 0 0 0 11.3512 4.7633 -4.5254 H 0 0 0 0 0 0 11.7933 5.4726 -6.0522 H 0 0 0 0 0 0 9.4695 4.5031 -6.0872 H 0 0 0 0 0 0 9.4552 6.2101 -6.4749 H 0 0 0 0 0 0 8.7498 7.8688 -4.6344 H 0 0 0 0 0 0 8.2944 7.2220 -3.0735 H 0 0 0 0 0 0 10.5971 6.4885 -2.5940 H 0 0 0 0 0 0 10.6240 8.1750 -3.0265 H 0 0 0 0 0 0 7.1875 4.8673 -5.7365 H 0 0 0 0 0 0 6.7394 6.4085 -5.0174 H 0 0 0 0 0 0 4.7365 4.7554 -4.3730 H 0 0 0 0 0 0 5.4558 3.4067 -1.8910 H 0 0 0 0 0 0 2.8569 4.2310 -4.4304 H 0 0 0 0 0 0 1.5731 3.3434 -3.4671 H 0 0 0 0 0 0 4.1801 3.8347 0.0297 H 0 0 0 0 0 0 3.5482 2.4887 2.0095 H 0 0 0 0 0 0 2.0998 0.4867 1.7500 H 0 0 0 0 0 0 1.9209 1.1638 -2.4997 H 0 0 0 0 0 0 0.8122 -0.5733 -1.3930 H 0 0 0 0 0 0 8.7230 5.7494 -4.5405 N 0 3 0 0 0 0 8.9172 5.0616 -3.8149 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 15 1 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 39 1 0 0 0 13 40 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 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 16 56 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 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01856560 > -23.5479 > 0.000117123 > 1 > ZINC01856560-110 $$$$ ZINC01874619 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.8675 8.0069 -2.5057 C 0 0 0 0 0 0 10.2331 7.4326 -2.6932 C 0 0 0 0 0 0 11.0098 7.3637 -3.8158 C 0 0 0 0 0 0 12.1935 6.7049 -3.3757 C 0 0 0 0 0 0 12.1553 6.3963 -2.0848 N 0 0 0 0 0 0 10.9490 6.8372 -1.6661 N 0 0 0 0 0 0 10.5768 6.6511 -0.2706 C 0 0 0 0 0 0 9.4058 5.6926 -0.1204 C 0 0 0 0 0 0 9.5062 4.3736 -0.6090 C 0 0 0 0 0 0 8.4257 3.4816 -0.4693 C 0 0 0 0 0 0 7.2287 3.8970 0.1531 C 0 0 0 0 0 0 7.1390 5.2148 0.6610 C 0 0 0 0 0 0 8.2201 6.1077 0.5213 C 0 0 0 0 0 0 6.0946 2.9234 0.3073 C 0 0 0 0 0 0 6.3082 1.7209 0.4563 O 0 0 0 0 0 0 4.8684 3.4573 0.1976 N 0 0 0 0 0 0 3.7171 2.7505 0.3046 N 0 0 0 0 0 0 2.6120 3.3896 0.1569 C 0 0 0 0 0 0 1.3040 2.7226 0.2530 C 0 0 0 0 0 0 1.1950 1.3379 0.5124 C 0 0 0 0 0 0 -0.0715 0.7306 0.5984 C 0 0 0 0 0 0 -1.2388 1.4983 0.4265 C 0 0 0 0 0 0 -1.1480 2.8880 0.1656 C 0 0 0 0 0 0 0.1271 3.4834 0.0821 C 0 0 0 0 0 0 -2.2347 3.7154 -0.0159 O 0 0 0 0 0 0 -3.5389 3.1379 0.0658 C 0 0 0 0 0 0 -4.5920 4.2243 -0.1638 C 0 0 0 0 0 0 -5.7882 3.9643 -0.1344 O 0 0 0 0 0 0 -4.1611 5.4586 -0.3961 N 0 0 0 0 0 0 13.3280 6.4123 -4.2774 N 0 3 0 0 0 0 13.2265 6.7594 -5.4513 O 0 0 0 0 0 0 14.3115 5.8429 -3.8139 O 0 5 0 0 0 0 8.8396 8.6813 -1.6499 H 0 0 0 0 0 0 8.5567 8.5698 -3.3857 H 0 0 0 0 0 0 8.1366 7.2151 -2.3394 H 0 0 0 0 0 0 10.7831 7.7203 -4.8092 H 0 0 0 0 0 0 10.3399 7.6252 0.1577 H 0 0 0 0 0 0 11.4303 6.2604 0.2862 H 0 0 0 0 0 0 10.4164 4.0423 -1.0903 H 0 0 0 0 0 0 8.5154 2.4693 -0.8399 H 0 0 0 0 0 0 6.2508 5.5459 1.1790 H 0 0 0 0 0 0 8.1378 7.1091 0.9190 H 0 0 0 0 0 0 4.7807 4.4430 0.0138 H 0 0 0 0 0 0 2.6210 4.4616 -0.0473 H 0 0 0 0 0 0 2.0815 0.7327 0.6468 H 0 0 0 0 0 0 -0.1463 -0.3289 0.7969 H 0 0 0 0 0 0 -2.1902 0.9934 0.5002 H 0 0 0 0 0 0 0.1935 4.5427 -0.1170 H 0 0 0 0 0 0 -3.6685 2.3636 -0.6920 H 0 0 0 0 0 0 -3.7061 2.6948 1.0488 H 0 0 0 0 0 0 -3.1644 5.6127 -0.4083 H 0 0 0 0 0 0 -4.8319 6.1926 -0.5508 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 30 1 0 0 0 5 6 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 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 14 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 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 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 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 27 29 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 M CHG 2 30 1 32 -1 M END > ZINC01874619 > 27.3991 > 9.85226e-05 > 1 > ZINC01874619-111 $$$$ ZINC01882070 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 11.7574 9.8169 3.1396 C 0 0 0 0 0 0 10.4958 9.0618 2.7791 C 0 0 0 0 0 0 9.3185 9.7655 2.4511 C 0 0 0 0 0 0 8.1445 9.0625 2.1177 C 0 0 0 0 0 0 8.1384 7.6544 2.1016 C 0 0 0 0 0 0 9.3137 6.9490 2.4437 C 0 0 0 0 0 0 10.4883 7.6514 2.7779 C 0 0 0 0 0 0 6.9287 7.0022 1.7767 N 0 0 0 0 0 0 6.7087 5.8873 1.0843 C 0 0 0 0 0 0 7.4846 4.9334 0.9930 O 0 0 0 0 0 0 5.4734 5.9721 0.5281 N 0 0 0 0 0 0 4.9591 4.8581 -0.2953 C 0 0 1 0 0 0 5.7877 4.2599 -0.6791 H 0 0 0 0 0 0 3.9459 3.9633 0.4726 C 0 0 0 0 0 0 2.6865 4.4007 -0.1432 N 0 0 0 0 0 0 2.8715 5.1545 -1.2396 C 0 0 0 0 0 0 1.9525 5.5617 -1.9640 O 0 0 0 0 0 0 4.1887 5.3012 -1.4614 N 0 0 0 0 0 0 4.7916 5.8051 -2.6585 C 0 0 0 0 0 0 4.2357 5.5276 -3.9321 C 0 0 0 0 0 0 4.8548 5.9927 -5.1086 C 0 0 0 0 0 0 6.0442 6.7439 -5.0336 C 0 0 0 0 0 0 6.6044 7.0300 -3.7733 C 0 0 0 0 0 0 5.9845 6.5618 -2.5992 C 0 0 0 0 0 0 6.7058 7.2564 -6.2948 C 0 0 0 0 0 0 1.3795 4.2533 0.5049 C 0 0 0 0 0 0 0.8858 2.8104 0.5201 C 0 0 0 0 0 0 0.8898 2.1191 -0.4999 O 0 0 0 0 0 0 0.4353 2.3464 1.6930 N 0 0 0 0 0 0 -0.0320 1.0385 1.8035 N 0 0 0 0 0 0 3.9579 4.1057 2.0162 C 0 0 0 0 0 0 4.2100 2.4828 0.1118 C 0 0 0 0 0 0 4.6723 7.0726 0.6894 O 0 5 0 0 0 0 11.7839 10.0106 4.2119 H 0 0 0 0 0 0 12.6441 9.2430 2.8693 H 0 0 0 0 0 0 11.8005 10.7714 2.6145 H 0 0 0 0 0 0 9.3037 10.8449 2.4521 H 0 0 0 0 0 0 7.2410 9.5994 1.8639 H 0 0 0 0 0 0 9.3187 5.8700 2.4578 H 0 0 0 0 0 0 11.3789 7.0984 3.0352 H 0 0 0 0 0 0 6.0494 7.5134 1.5752 H 0 0 0 0 0 0 3.3266 4.9508 -4.0163 H 0 0 0 0 0 0 4.4055 5.7717 -6.0648 H 0 0 0 0 0 0 7.5048 7.6199 -3.6900 H 0 0 0 0 0 0 6.4154 6.8223 -1.6444 H 0 0 0 0 0 0 6.5023 6.5954 -7.1373 H 0 0 0 0 0 0 6.3289 8.2505 -6.5354 H 0 0 0 0 0 0 7.7866 7.3186 -6.1663 H 0 0 0 0 0 0 0.6204 4.8469 -0.0062 H 0 0 0 0 0 0 1.4269 4.6664 1.5114 H 0 0 0 0 0 0 0.4501 2.9369 2.5125 H 0 0 0 0 0 0 -0.3571 0.7600 0.8765 H 0 0 0 0 0 0 0.7551 0.4324 2.0269 H 0 0 0 0 0 0 3.2593 3.4246 2.4987 H 0 0 0 0 0 0 4.9481 3.8932 2.4184 H 0 0 0 0 0 0 3.6997 5.1214 2.3223 H 0 0 0 0 0 0 4.1343 2.3119 -0.9629 H 0 0 0 0 0 0 5.2122 2.1844 0.4207 H 0 0 0 0 0 0 3.5101 1.8079 0.6019 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 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 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 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 26 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 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 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 27 1 0 0 0 26 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 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 M CHG 1 33 -1 M END > ZINC01882070 > 12_S_11_18_14_13 > 6.77211 > 9.94346e-05 > 1 > 12_S_11_18_14_13 > 12_S_11_18_14_13 > ZINC01882070-112 $$$$ ZINC01882071 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.7208 -2.9832 6.6086 C 0 0 0 0 0 0 -0.0240 -2.3610 5.4467 C 0 0 0 0 0 0 0.6407 -2.1210 4.2263 C 0 0 0 0 0 0 -0.0532 -1.5439 3.1451 C 0 0 0 0 0 0 -1.4113 -1.1955 3.2755 C 0 0 0 0 0 0 -2.0813 -1.4487 4.4933 C 0 0 0 0 0 0 -1.3881 -2.0265 5.5752 C 0 0 0 0 0 0 -2.0610 -0.6359 2.1535 N 0 0 0 0 0 0 -2.9895 0.3144 2.0793 C 0 0 0 0 0 0 -3.8272 0.5697 2.9473 O 0 0 0 0 0 0 -2.8728 0.9260 0.8732 N 0 0 0 0 0 0 -3.7926 2.0251 0.5134 C 0 0 2 0 0 0 -4.2115 2.4759 1.4150 H 0 0 0 0 0 0 -4.9253 1.5681 -0.4485 C 0 0 0 0 0 0 -4.4552 2.1559 -1.7095 N 0 0 0 0 0 0 -3.4463 3.0265 -1.5396 C 0 0 0 0 0 0 -2.9518 3.7012 -2.4536 O 0 0 0 0 0 0 -3.1445 3.1081 -0.2327 N 0 0 0 0 0 0 -2.3194 4.1041 0.3818 C 0 0 0 0 0 0 -1.5070 3.7792 1.4925 C 0 0 0 0 0 0 -0.7206 4.7601 2.1263 C 0 0 0 0 0 0 -0.7347 6.0897 1.6615 C 0 0 0 0 0 0 -1.5409 6.4290 0.5573 C 0 0 0 0 0 0 -2.3249 5.4451 -0.0761 C 0 0 0 0 0 0 0.1143 7.1425 2.3413 C 0 0 0 0 0 0 -4.8598 1.6606 -3.0289 C 0 0 0 0 0 0 -6.2986 2.0232 -3.3815 C 0 0 0 0 0 0 -6.7203 3.1742 -3.2564 O 0 0 0 0 0 0 -7.0670 1.0300 -3.8475 N 0 0 0 0 0 0 -8.3961 1.2665 -4.1919 N 0 0 0 0 0 0 -5.1597 0.0380 -0.5328 C 0 0 0 0 0 0 -6.2484 2.2471 -0.0242 C 0 0 0 0 0 0 -1.9124 0.5702 -0.0378 O 0 5 0 0 0 0 1.7741 -2.7025 6.5878 H 0 0 0 0 0 0 0.3025 -2.6530 7.5596 H 0 0 0 0 0 0 0.6516 -4.0699 6.5584 H 0 0 0 0 0 0 1.6831 -2.3756 4.1076 H 0 0 0 0 0 0 0.4545 -1.3569 2.2089 H 0 0 0 0 0 0 -3.1277 -1.2081 4.6015 H 0 0 0 0 0 0 -1.9131 -2.2121 6.4999 H 0 0 0 0 0 0 -1.5891 -0.4954 1.2411 H 0 0 0 0 0 0 -1.4526 2.7608 1.8463 H 0 0 0 0 0 0 -0.1010 4.4737 2.9627 H 0 0 0 0 0 0 -1.5625 7.4419 0.1849 H 0 0 0 0 0 0 -2.9363 5.7309 -0.9191 H 0 0 0 0 0 0 -0.4385 7.5954 3.1643 H 0 0 0 0 0 0 1.0286 6.7018 2.7396 H 0 0 0 0 0 0 0.3965 7.9272 1.6391 H 0 0 0 0 0 0 -4.2236 2.0726 -3.8134 H 0 0 0 0 0 0 -4.6997 0.5844 -3.0754 H 0 0 0 0 0 0 -6.6928 0.0957 -3.9335 H 0 0 0 0 0 0 -8.9727 1.1339 -3.3632 H 0 0 0 0 0 0 -8.4678 2.2546 -4.4386 H 0 0 0 0 0 0 -5.3825 -0.3757 0.4504 H 0 0 0 0 0 0 -5.9913 -0.2165 -1.1873 H 0 0 0 0 0 0 -4.2724 -0.4788 -0.9036 H 0 0 0 0 0 0 -6.1600 3.3344 -0.0256 H 0 0 0 0 0 0 -7.0760 1.9840 -0.6810 H 0 0 0 0 0 0 -6.5307 1.9432 0.9841 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 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 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 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 26 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 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 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 27 1 0 0 0 26 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 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 M CHG 1 33 -1 M END > ZINC01882071 > 12_R_11_18_14_13 > 6.77989 > 0.000134657 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC01882071-113 $$$$ ZINC01882072 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.5733 3.1649 1.6727 C 0 0 0 0 0 0 6.0239 1.7562 2.0000 C 0 0 0 0 0 0 6.6845 0.6933 1.0849 C 0 0 2 0 0 0 7.6708 1.0298 0.7605 H 0 0 0 0 0 0 5.7992 0.6900 -0.0840 N 0 0 0 0 0 0 4.5884 1.1711 0.2545 C 0 0 0 0 0 0 3.5827 1.2096 -0.4658 O 0 0 0 0 0 0 4.6469 1.6818 1.5015 N 0 0 0 0 0 0 3.4730 2.0143 2.3206 C 0 0 0 0 0 0 2.9382 0.8015 3.1284 C 0 0 0 0 0 0 2.1972 -0.2421 2.2900 C 0 0 0 0 0 0 0.9898 -0.0956 2.0747 O 0 0 0 0 0 0 2.8964 -1.2922 1.8380 N 0 0 0 0 0 0 2.2911 -2.2269 1.0012 N 0 0 0 0 0 0 6.1963 0.2025 -1.3716 C 0 0 0 0 0 0 5.6579 0.7431 -2.5668 C 0 0 0 0 0 0 6.0811 0.2768 -3.8268 C 0 0 0 0 0 0 7.0527 -0.7369 -3.9146 C 0 0 0 0 0 0 7.5976 -1.2828 -2.7383 C 0 0 0 0 0 0 7.1746 -0.8140 -1.4797 C 0 0 0 0 0 0 6.7582 -0.6317 1.7420 N 0 0 0 0 0 0 7.9491 -1.0880 2.2104 C 0 0 0 0 0 0 9.0260 -0.4923 2.1444 O 0 0 0 0 0 0 7.7529 -2.2891 2.7526 N 0 0 0 0 0 0 8.5940 -3.2093 3.4215 C 0 0 0 0 0 0 9.9859 -3.0179 3.5863 C 0 0 0 0 0 0 10.7583 -3.9825 4.2634 C 0 0 0 0 0 0 10.1488 -5.1429 4.7788 C 0 0 0 0 0 0 8.7639 -5.3381 4.6153 C 0 0 0 0 0 0 7.9919 -4.3740 3.9384 C 0 0 0 0 0 0 5.5902 -1.3407 1.8825 O 0 5 0 0 0 0 6.2017 1.5266 3.5245 C 0 0 0 0 0 0 6.0293 3.9372 2.2167 H 0 0 0 0 0 0 7.6251 3.2453 1.9485 H 0 0 0 0 0 0 6.4997 3.3979 0.6098 H 0 0 0 0 0 0 2.6800 2.4044 1.6800 H 0 0 0 0 0 0 3.7292 2.8268 2.9979 H 0 0 0 0 0 0 2.2378 1.1601 3.8817 H 0 0 0 0 0 0 3.7295 0.2976 3.6779 H 0 0 0 0 0 0 3.9456 -1.3227 1.9315 H 0 0 0 0 0 0 1.4708 -1.7774 0.5981 H 0 0 0 0 0 0 2.9509 -2.4322 0.2531 H 0 0 0 0 0 0 4.9138 1.5248 -2.5308 H 0 0 0 0 0 0 5.6531 0.6972 -4.7243 H 0 0 0 0 0 0 7.3729 -1.1009 -4.8795 H 0 0 0 0 0 0 8.3335 -2.0710 -2.7920 H 0 0 0 0 0 0 7.5885 -1.2696 -0.5936 H 0 0 0 0 0 0 6.7395 -2.4333 2.6231 H 0 0 0 0 0 0 10.4769 -2.1395 3.1991 H 0 0 0 0 0 0 11.8197 -3.8282 4.3849 H 0 0 0 0 0 0 10.7415 -5.8816 5.2976 H 0 0 0 0 0 0 8.2883 -6.2248 5.0064 H 0 0 0 0 0 0 6.9286 -4.5235 3.8124 H 0 0 0 0 0 0 5.8482 0.5477 3.8447 H 0 0 0 0 0 0 7.2563 1.5695 3.7952 H 0 0 0 0 0 0 5.6817 2.2757 4.1191 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 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 15 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 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 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 47 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 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 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 31 -1 M END > ZINC01882072 > 3_R_21_5_2_4 > 11.5107 > 0.000101721 > 1 > 3_R_21_5_2_4 > 3_R_21_5_2_4 > ZINC01882072-114 $$$$ ZINC01882073 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8898 2.6360 0.2551 C 0 0 0 0 0 0 1.9660 1.5420 0.8515 C 0 0 0 0 0 0 2.2776 0.0842 0.3967 C 0 0 1 0 0 0 2.6420 -0.5109 1.2363 H 0 0 0 0 0 0 0.9573 -0.4494 0.0519 N 0 0 0 0 0 0 0.0860 0.5525 -0.1381 C 0 0 0 0 0 0 -1.0868 0.4525 -0.5327 O 0 0 0 0 0 0 0.5814 1.6840 0.3994 N 0 0 0 0 0 0 -0.1676 2.9445 0.5374 C 0 0 0 0 0 0 -1.2941 2.8717 1.5992 C 0 0 0 0 0 0 -2.6991 3.0575 1.0204 C 0 0 0 0 0 0 -3.3918 4.0121 1.3769 O 0 0 0 0 0 0 -3.1343 2.1399 0.1488 N 0 0 0 0 0 0 -4.4028 2.2491 -0.4158 N 0 0 0 0 0 0 0.6693 -1.8490 -0.0521 C 0 0 0 0 0 0 -0.5776 -2.3726 0.3740 C 0 0 0 0 0 0 -0.8431 -3.7543 0.3057 C 0 0 0 0 0 0 0.1347 -4.6371 -0.1887 C 0 0 0 0 0 0 1.3762 -4.1324 -0.6167 C 0 0 0 0 0 0 1.6405 -2.7512 -0.5455 C 0 0 0 0 0 0 3.2363 0.0197 -0.7235 N 0 0 0 0 0 0 4.5456 -0.2423 -0.4792 C 0 0 0 0 0 0 5.0554 -0.4166 0.6298 O 0 0 0 0 0 0 5.1906 -0.2530 -1.6434 N 0 0 0 0 0 0 6.4124 -0.8473 -2.0310 C 0 0 0 0 0 0 7.4980 -1.0158 -1.1414 C 0 0 0 0 0 0 8.6975 -1.6016 -1.5925 C 0 0 0 0 0 0 8.8217 -2.0154 -2.9334 C 0 0 0 0 0 0 7.7454 -1.8385 -3.8246 C 0 0 0 0 0 0 6.5465 -1.2524 -3.3737 C 0 0 0 0 0 0 2.7460 0.1983 -1.9902 O 0 5 0 0 0 0 2.0010 1.6317 2.3927 C 0 0 0 0 0 0 2.6765 3.6303 0.6416 H 0 0 0 0 0 0 3.9358 2.4302 0.4802 H 0 0 0 0 0 0 2.7970 2.6769 -0.8320 H 0 0 0 0 0 0 0.5018 3.7593 0.8019 H 0 0 0 0 0 0 -0.5596 3.2107 -0.4464 H 0 0 0 0 0 0 -1.2664 1.9281 2.1449 H 0 0 0 0 0 0 -1.1326 3.6486 2.3471 H 0 0 0 0 0 0 -2.5018 1.3967 -0.1708 H 0 0 0 0 0 0 -4.8618 3.0430 0.0320 H 0 0 0 0 0 0 -4.3013 2.4639 -1.4057 H 0 0 0 0 0 0 -1.3433 -1.7174 0.7613 H 0 0 0 0 0 0 -1.8006 -4.1329 0.6298 H 0 0 0 0 0 0 -0.0686 -5.6958 -0.2493 H 0 0 0 0 0 0 2.1296 -4.7958 -1.0140 H 0 0 0 0 0 0 2.5877 -2.3849 -0.9123 H 0 0 0 0 0 0 4.4092 -0.0800 -2.3004 H 0 0 0 0 0 0 7.4224 -0.6924 -0.1148 H 0 0 0 0 0 0 9.5213 -1.7289 -0.9068 H 0 0 0 0 0 0 9.7411 -2.4641 -3.2788 H 0 0 0 0 0 0 7.8330 -2.1496 -4.8545 H 0 0 0 0 0 0 5.7178 -1.1152 -4.0546 H 0 0 0 0 0 0 1.3356 0.8995 2.8514 H 0 0 0 0 0 0 3.0076 1.4397 2.7656 H 0 0 0 0 0 0 1.7025 2.6187 2.7457 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 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 15 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 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 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 47 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 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 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 31 -1 M END > ZINC01882073 > 3_S_21_5_2_4 > 27.1885 > 0.000113964 > 1 > 3_S_21_5_2_4 > 3_S_21_5_2_4 > ZINC01882073-115 $$$$ ZINC01885948 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9379 6.8094 4.9383 C 0 0 0 0 0 0 -0.8985 7.3096 5.7671 O 0 0 0 0 0 0 0.4054 7.0254 5.4149 C 0 0 0 0 0 0 0.7871 6.2877 4.2668 C 0 0 0 0 0 0 2.1503 6.0433 3.9865 C 0 0 0 0 0 0 3.1392 6.5430 4.8650 C 0 0 0 0 0 0 2.7682 7.2780 6.0063 C 0 0 0 0 0 0 1.4087 7.5141 6.2732 C 0 0 0 0 0 0 1.0353 8.2223 7.3728 O 0 0 0 0 0 0 2.5058 5.2718 2.7852 C 0 0 0 0 0 0 3.7223 4.9785 2.4916 N 0 0 0 0 0 0 3.9189 4.2636 1.3602 N 0 0 0 0 0 0 5.1016 3.7505 0.9782 C 0 0 0 0 0 0 6.1496 3.9331 1.5964 O 0 0 0 0 0 0 5.1247 2.9112 -0.3039 C 0 0 0 0 0 0 3.9717 1.9590 -0.2799 C 0 0 0 0 0 0 2.7580 2.2964 -0.7367 N 0 0 0 0 0 0 1.8227 1.2960 -0.5311 N 0 0 0 0 0 0 2.3567 0.2256 0.0713 C 0 0 0 0 0 0 4.0815 0.3315 0.3840 S 0 0 0 0 0 0 1.6227 -0.9460 0.3695 N 0 0 0 0 0 0 0.3226 -1.0278 0.6855 C 0 0 0 0 0 0 -0.3854 -0.0566 0.9304 O 0 0 0 0 0 0 -0.0890 -2.3056 0.7722 N 0 0 0 0 0 0 -1.3899 -2.8066 1.0580 C 0 0 0 0 0 0 -1.4861 -4.1569 1.4602 C 0 0 0 0 0 0 -2.7398 -4.7339 1.7412 C 0 0 0 0 0 0 -3.9131 -3.9674 1.6143 C 0 0 0 0 0 0 -3.8300 -2.6245 1.2021 C 0 0 0 0 0 0 -2.5772 -2.0459 0.9208 C 0 0 0 0 0 0 -2.9022 7.1048 5.3519 H 0 0 0 0 0 0 -1.8743 7.2174 3.9286 H 0 0 0 0 0 0 -1.9207 5.7197 4.8901 H 0 0 0 0 0 0 0.0436 5.8985 3.5884 H 0 0 0 0 0 0 4.1880 6.3666 4.6699 H 0 0 0 0 0 0 3.5250 7.6594 6.6761 H 0 0 0 0 0 0 0.0892 8.2770 7.3876 H 0 0 0 0 0 0 1.6919 4.9425 2.1360 H 0 0 0 0 0 0 3.0913 4.0531 0.8147 H 0 0 0 0 0 0 6.0597 2.3552 -0.3724 H 0 0 0 0 0 0 5.0555 3.5621 -1.1755 H 0 0 0 0 0 0 2.1575 -1.7944 0.3581 H 0 0 0 0 0 0 0.6060 -3.0170 0.6347 H 0 0 0 0 0 0 -0.5992 -4.7641 1.5651 H 0 0 0 0 0 0 -2.8020 -5.7658 2.0548 H 0 0 0 0 0 0 -4.8758 -4.4085 1.8299 H 0 0 0 0 0 0 -4.7283 -2.0335 1.0980 H 0 0 0 0 0 0 -2.5546 -1.0163 0.5948 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 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 37 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 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 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 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 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 48 1 0 0 0 M END > ZINC01885948 > -13.5011 > 7.83647e-05 > 1 > ZINC01885948-116 $$$$ ZINC01893381 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.8529 5.1290 2.0062 C 0 0 0 0 0 0 -4.7748 3.9482 1.2215 O 0 0 0 0 0 0 -3.5266 3.4405 0.9359 C 0 0 0 0 0 0 -3.4750 2.2713 0.1545 C 0 0 0 0 0 0 -2.2405 1.6841 -0.1851 C 0 0 0 0 0 0 -1.0186 2.2489 0.2467 C 0 0 0 0 0 0 -1.0779 3.4235 1.0316 C 0 0 0 0 0 0 -2.3098 4.0155 1.3746 C 0 0 0 0 0 0 0.2812 1.6350 -0.1108 C 0 0 0 0 0 0 1.4655 2.1933 0.2802 N 0 0 0 0 0 0 2.3160 1.3351 -0.2711 C 0 0 0 0 0 0 1.6958 0.3457 -0.9152 N 0 0 0 0 0 0 2.1336 -0.4171 -1.4100 H 0 0 0 0 0 0 0.3570 0.5164 -0.8307 N 0 0 0 0 0 0 4.0699 1.4282 -0.1801 S 0 0 0 0 0 0 4.2768 3.2148 -0.4927 C 0 0 1 0 0 0 3.6017 3.7595 0.1704 H 0 0 0 0 0 0 5.7208 3.6761 -0.2039 C 0 0 0 0 0 0 6.0236 3.7724 1.2913 C 0 0 0 0 0 0 5.4280 4.5885 1.9900 O 0 0 0 0 0 0 6.9606 2.9529 1.7837 N 0 0 0 0 0 0 7.3475 2.9265 3.1881 C 0 0 0 0 0 0 8.4373 1.8748 3.4409 C 0 0 0 0 0 0 8.8650 1.8159 4.9130 C 0 0 0 0 0 0 9.8682 0.8332 5.0613 O 0 0 0 0 0 0 3.8771 3.4918 -1.9382 C 0 0 0 0 0 0 4.6268 2.9643 -3.0115 C 0 0 0 0 0 0 4.2406 3.2132 -4.3431 C 0 0 0 0 0 0 3.0915 3.9935 -4.6229 C 0 0 0 0 0 0 2.3458 4.5119 -3.5464 C 0 0 0 0 0 0 2.7318 4.2657 -2.2152 C 0 0 0 0 0 0 2.6405 4.2850 -5.8915 O 0 0 0 0 0 0 3.3734 3.7776 -6.9965 C 0 0 0 0 0 0 -4.4203 4.9790 2.9962 H 0 0 0 0 0 0 -4.3549 5.9668 1.5163 H 0 0 0 0 0 0 -5.8993 5.4019 2.1421 H 0 0 0 0 0 0 -4.3945 1.8200 -0.1885 H 0 0 0 0 0 0 -2.2328 0.7871 -0.7871 H 0 0 0 0 0 0 -0.1620 3.8798 1.3783 H 0 0 0 0 0 0 -2.2910 4.9111 1.9761 H 0 0 0 0 0 0 6.4459 3.0381 -0.7086 H 0 0 0 0 0 0 5.8600 4.6793 -0.6085 H 0 0 0 0 0 0 7.4014 2.2953 1.1594 H 0 0 0 0 0 0 7.7022 3.9164 3.4816 H 0 0 0 0 0 0 6.4674 2.7115 3.7974 H 0 0 0 0 0 0 8.0766 0.8920 3.1333 H 0 0 0 0 0 0 9.3091 2.0945 2.8228 H 0 0 0 0 0 0 9.2515 2.7821 5.2410 H 0 0 0 0 0 0 8.0154 1.5676 5.5511 H 0 0 0 0 0 0 10.1299 0.7908 5.9700 H 0 0 0 0 0 0 5.4999 2.3589 -2.8177 H 0 0 0 0 0 0 4.8421 2.7913 -5.1332 H 0 0 0 0 0 0 1.4645 5.1038 -3.7464 H 0 0 0 0 0 0 2.1364 4.6667 -1.4069 H 0 0 0 0 0 0 4.3950 4.1599 -7.0065 H 0 0 0 0 0 0 3.3943 2.6870 -6.9938 H 0 0 0 0 0 0 2.8938 4.0954 -7.9222 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 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 41 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 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 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 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 > ZINC01893381 > 16_S_15_26_18_17 > 4.66292 > 0.000116448 > 1 > 16_S_15_26_18_17 > 16_S_15_26_18_17 > ZINC01893381-117 $$$$ ZINC01893383 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.8013 -4.7895 -4.0351 C 0 0 0 0 0 0 3.3882 -3.7345 -4.8910 O 0 0 0 0 0 0 2.4059 -2.8805 -4.4404 C 0 0 0 0 0 0 2.0154 -1.8415 -5.3055 C 0 0 0 0 0 0 1.0179 -0.9224 -4.9253 C 0 0 0 0 0 0 0.3799 -1.0143 -3.6672 C 0 0 0 0 0 0 0.7771 -2.0608 -2.8032 C 0 0 0 0 0 0 1.7742 -2.9833 -3.1779 C 0 0 0 0 0 0 -0.6677 -0.0479 -3.2638 C 0 0 0 0 0 0 -1.2667 -0.1157 -2.0375 N 0 0 0 0 0 0 -2.0860 0.9258 -2.1253 C 0 0 0 0 0 0 -1.9975 1.5460 -3.3027 N 0 0 0 0 0 0 -2.5190 2.3591 -3.5948 H 0 0 0 0 0 0 -1.0710 0.9313 -4.0723 N 0 0 0 0 0 0 -3.1985 1.4636 -0.8738 S 0 0 0 0 0 0 -2.0932 1.3174 0.5716 C 0 0 2 0 0 0 -1.6301 0.3288 0.5507 H 0 0 0 0 0 0 -2.8717 1.4629 1.8961 C 0 0 0 0 0 0 -3.6944 0.2210 2.2386 C 0 0 0 0 0 0 -3.1325 -0.8459 2.4733 O 0 0 0 0 0 0 -5.0253 0.3576 2.2848 N 0 0 0 0 0 0 -5.9355 -0.7385 2.5890 C 0 0 0 0 0 0 -7.3969 -0.2682 2.5554 C 0 0 0 0 0 0 -8.3844 -1.4003 2.8660 C 0 0 0 0 0 0 -9.6997 -0.8884 2.8205 O 0 0 0 0 0 0 -1.0023 2.3752 0.4422 C 0 0 0 0 0 0 0.3356 1.9837 0.2319 C 0 0 0 0 0 0 1.3463 2.9537 0.0940 C 0 0 0 0 0 0 1.0440 4.3276 0.1631 C 0 0 0 0 0 0 -0.3016 4.7199 0.3713 C 0 0 0 0 0 0 -1.3143 3.7502 0.5073 C 0 0 0 0 0 0 2.0955 5.2056 0.0178 O 0 0 0 0 0 0 1.8211 6.5969 0.0852 C 0 0 0 0 0 0 4.2196 -4.4062 -3.1033 H 0 0 0 0 0 0 2.9762 -5.4667 -3.8103 H 0 0 0 0 0 0 4.5789 -5.3709 -4.5304 H 0 0 0 0 0 0 2.4877 -1.7490 -6.2725 H 0 0 0 0 0 0 0.7401 -0.1348 -5.6105 H 0 0 0 0 0 0 0.3084 -2.1594 -1.8347 H 0 0 0 0 0 0 2.0344 -3.7604 -2.4760 H 0 0 0 0 0 0 -2.1606 1.5925 2.7128 H 0 0 0 0 0 0 -3.4969 2.3554 1.8888 H 0 0 0 0 0 0 -5.4248 1.2573 2.0666 H 0 0 0 0 0 0 -5.7814 -1.5423 1.8663 H 0 0 0 0 0 0 -5.6919 -1.1453 3.5724 H 0 0 0 0 0 0 -7.5388 0.5390 3.2755 H 0 0 0 0 0 0 -7.6258 0.1469 1.5726 H 0 0 0 0 0 0 -8.2835 -2.2091 2.1405 H 0 0 0 0 0 0 -8.1916 -1.8195 3.8549 H 0 0 0 0 0 0 -10.3115 -1.5864 3.0062 H 0 0 0 0 0 0 0.5927 0.9358 0.1649 H 0 0 0 0 0 0 2.3675 2.6418 -0.0698 H 0 0 0 0 0 0 -0.5837 5.7597 0.4278 H 0 0 0 0 0 0 -2.3356 4.0684 0.6554 H 0 0 0 0 0 0 1.1382 6.9072 -0.7068 H 0 0 0 0 0 0 1.4032 6.8743 1.0538 H 0 0 0 0 0 0 2.7496 7.1530 -0.0442 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 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 41 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 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 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 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 > ZINC01893383 > 16_R_15_26_18_17 > 4.66286 > 6.85595e-05 > 1 > 16_R_15_26_18_17 > 16_R_15_26_18_17 > ZINC01893383-118 $$$$ ZINC01894248 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.9915 3.5296 -0.5510 C 0 0 0 0 0 0 1.0913 2.0124 -0.2956 C 0 0 0 0 0 0 1.4796 1.7675 1.1822 C 0 0 0 0 0 0 -0.2988 1.3733 -0.5947 C 0 0 0 0 0 0 -0.4704 -0.0099 -0.1389 N 0 0 0 0 0 0 0.1811 -1.0976 -0.5668 C 0 0 0 0 0 0 1.1496 -1.0198 -1.3234 O 0 0 0 0 0 0 -0.2597 -2.4016 0.0254 C 0 0 0 0 0 0 0.6858 -3.4287 0.2416 C 0 0 0 0 0 0 0.2859 -4.6636 0.7889 C 0 0 0 0 0 0 -1.0653 -4.8847 1.1146 C 0 0 0 0 0 0 -2.0181 -3.8745 0.8856 C 0 0 0 0 0 0 -1.6196 -2.6387 0.3387 C 0 0 0 0 0 0 3.5297 1.6057 -0.9443 C 0 0 0 0 0 0 4.2951 1.2957 -2.2357 C 0 0 2 0 0 0 4.2411 0.2284 -2.4639 H 0 0 0 0 0 0 5.7605 1.7458 -2.2142 C 0 0 0 0 0 0 6.3039 1.3244 -3.4507 O 0 0 0 0 0 0 7.6787 1.6500 -3.6014 C 0 0 0 0 0 0 8.2242 1.1918 -4.9394 C 0 0 0 0 0 0 7.6796 0.0617 -5.5850 C 0 0 0 0 0 0 8.1986 -0.3699 -6.8200 C 0 0 0 0 0 0 9.2731 0.3245 -7.4143 C 0 0 0 0 0 0 9.8256 1.4495 -6.7669 C 0 0 0 0 0 0 9.3034 1.8787 -5.5323 C 0 0 0 0 0 0 10.8673 2.1347 -7.3211 O 0 0 0 0 0 0 7.6500 -1.4623 -7.4268 O 0 0 0 0 0 0 3.6444 2.0255 -3.2585 O 0 0 0 0 0 0 0.2351 3.9893 0.0877 H 0 0 0 0 0 0 1.9279 4.0500 -0.3471 H 0 0 0 0 0 0 0.7138 3.7503 -1.5832 H 0 0 0 0 0 0 1.6603 0.7131 1.3959 H 0 0 0 0 0 0 2.3762 2.3168 1.4720 H 0 0 0 0 0 0 0.6848 2.0976 1.8534 H 0 0 0 0 0 0 -0.5314 1.4272 -1.6607 H 0 0 0 0 0 0 -1.0787 1.9538 -0.0983 H 0 0 0 0 0 0 -1.2086 -0.1876 0.5294 H 0 0 0 0 0 0 1.7250 -3.2763 -0.0137 H 0 0 0 0 0 0 1.0139 -5.4456 0.9539 H 0 0 0 0 0 0 -1.3727 -5.8344 1.5301 H 0 0 0 0 0 0 -3.0575 -4.0546 1.1228 H 0 0 0 0 0 0 -2.3748 -1.8892 0.1517 H 0 0 0 0 0 0 3.7311 2.6334 -0.6396 H 0 0 0 0 0 0 3.8505 0.9512 -0.1324 H 0 0 0 0 0 0 5.8471 2.8275 -2.0940 H 0 0 0 0 0 0 6.2944 1.2706 -1.3892 H 0 0 0 0 0 0 7.8139 2.7293 -3.5106 H 0 0 0 0 0 0 8.2657 1.1787 -2.8114 H 0 0 0 0 0 0 6.8607 -0.4798 -5.1346 H 0 0 0 0 0 0 9.6731 -0.0049 -8.3616 H 0 0 0 0 0 0 9.7370 2.7394 -5.0435 H 0 0 0 0 0 0 11.1801 1.7864 -8.1424 H 0 0 0 0 0 0 8.0649 -1.7094 -8.2396 H 0 0 0 0 0 0 4.2274 1.9922 -4.0160 H 0 0 0 0 0 0 2.0913 1.4323 -1.2269 N 0 3 0 0 0 0 1.9911 1.8192 -2.1613 H 0 0 0 0 0 0 1.8934 0.4315 -1.3190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 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 14 55 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 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 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 27 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC01894248 > 15_R_28_17_14_16 > -8.76917 > 0.000108521 > 1 > 15_R_28_17_14_16 > 15_R_28_17_14_16 > ZINC01894248-119 $$$$ ZINC01909079 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.3367 2.2858 -2.0151 C 0 0 0 0 0 0 -4.2266 1.9485 -1.0119 C 0 0 0 0 0 0 -4.2809 0.5472 -0.6112 N 0 0 0 0 0 0 -3.6915 -0.4626 -1.2647 C 0 0 0 0 0 0 -3.0369 -0.2979 -2.2918 O 0 0 0 0 0 0 -3.8342 -1.8510 -0.6170 C 0 0 1 0 0 0 -4.8957 -2.0760 -0.5060 H 0 0 0 0 0 0 -3.0977 -2.9682 -1.3717 C 0 0 1 0 0 0 -3.1486 -2.8599 -2.4567 H 0 0 0 0 0 0 -1.6711 -2.8467 -0.8652 C 0 0 1 0 0 0 -1.1197 -2.1418 -1.4916 H 0 0 0 0 0 0 -1.8663 -2.2609 0.5510 C 0 0 2 0 0 0 -1.6341 -2.9591 1.3571 H 0 0 0 0 0 0 -3.1872 -1.8067 0.6576 O 0 0 0 0 0 0 -0.9422 -1.1122 0.7644 N 0 0 0 0 0 0 -1.2099 0.1713 1.1933 C 0 0 0 0 0 0 -0.1653 0.9507 1.3127 N 0 0 0 0 0 0 0.8992 0.1297 0.9665 C 0 0 0 0 0 0 0.4270 -1.1670 0.6355 C 0 0 0 0 0 0 1.1871 -2.2351 0.2635 N 0 0 0 0 0 0 2.4828 -1.9124 0.2345 C 0 0 0 0 0 0 3.0687 -0.7413 0.5136 N 0 0 0 0 0 0 2.3017 0.3052 0.8852 C 0 0 0 0 0 0 2.9021 1.4673 1.1648 N 0 0 0 0 0 0 3.5435 -3.2587 -0.2522 S 0 0 0 0 0 0 5.1887 -2.4865 -0.2648 C 0 0 0 0 0 0 6.2727 -3.4866 -0.6819 C 0 0 0 0 0 0 7.6523 -2.8562 -0.6967 C 0 0 0 0 0 0 8.1362 -2.2381 -1.8689 C 0 0 0 0 0 0 9.4149 -1.6475 -1.8806 C 0 0 0 0 0 0 10.2134 -1.6720 -0.7207 C 0 0 0 0 0 0 9.7325 -2.2871 0.4513 C 0 0 0 0 0 0 8.4539 -2.8779 0.4639 C 0 0 0 0 0 0 -1.0372 -4.1201 -0.8602 O 0 0 0 0 0 0 -3.5878 -4.2544 -1.0301 O 0 0 0 0 0 0 -5.2305 1.7024 -2.9308 H 0 0 0 0 0 0 -6.3253 2.0859 -1.6011 H 0 0 0 0 0 0 -5.3001 3.3396 -2.2929 H 0 0 0 0 0 0 -4.3307 2.5696 -0.1217 H 0 0 0 0 0 0 -3.2490 2.1840 -1.4387 H 0 0 0 0 0 0 -4.7838 0.3117 0.2319 H 0 0 0 0 0 0 -2.2108 0.5155 1.4162 H 0 0 0 0 0 0 2.3240 2.2487 1.4396 H 0 0 0 0 0 0 3.9033 1.5499 1.0906 H 0 0 0 0 0 0 5.1779 -1.6394 -0.9516 H 0 0 0 0 0 0 5.4051 -2.0949 0.7298 H 0 0 0 0 0 0 6.2748 -4.3394 -0.0019 H 0 0 0 0 0 0 6.0500 -3.8864 -1.6719 H 0 0 0 0 0 0 7.5287 -2.2141 -2.7624 H 0 0 0 0 0 0 9.7831 -1.1757 -2.7800 H 0 0 0 0 0 0 11.1943 -1.2194 -0.7303 H 0 0 0 0 0 0 10.3445 -2.3062 1.3414 H 0 0 0 0 0 0 8.0912 -3.3468 1.3675 H 0 0 0 0 0 0 -0.1353 -3.9667 -0.5913 H 0 0 0 0 0 0 -2.7945 -4.7878 -1.0047 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 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 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 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC01909079 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > -0.751234 > 0.000110103 > 1 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > 6_R_14_4_8_7 > 8_R_35_6_10_9 > 10_S_34_12_8_11 > 12_S_14_15_10_13 > ZINC01909079-120 $$$$ ZINC01909876 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.1181 3.4117 2.2242 C 0 0 0 0 0 0 -0.9207 2.5720 1.7970 C 0 0 0 0 0 0 0.2211 2.5488 2.5186 C 0 0 0 0 0 0 1.3277 1.7981 2.1283 N 0 0 0 0 0 0 1.2987 1.1078 1.0310 C 0 0 0 0 0 0 0.0505 1.0837 0.1492 C 0 0 0 0 0 0 0.0536 0.4202 -0.8943 O 0 0 0 0 0 0 -1.0164 1.8059 0.5999 N 0 0 0 0 0 0 -2.2521 1.8167 -0.2109 C 0 0 0 0 0 0 -3.3431 0.9187 0.3807 C 0 0 0 0 0 0 -3.0453 0.0002 1.1418 O 0 0 0 0 0 0 -4.6060 1.1804 0.0030 N 0 0 0 0 0 0 -5.8620 0.5519 0.4364 C 0 0 0 0 0 0 -5.8128 -0.3167 1.6957 C 0 0 0 0 0 0 -5.5079 -1.6909 1.5805 C 0 0 0 0 0 0 -5.4007 -2.4866 2.7393 C 0 0 0 0 0 0 -5.5988 -1.8931 4.0016 C 0 0 0 0 0 0 -6.0034 0.2262 2.9895 C 0 0 0 0 0 0 -6.2960 1.6960 3.2327 C 0 0 0 0 0 0 -5.4900 -2.5887 5.1418 N 0 0 0 0 0 0 2.3258 0.3365 0.5300 N 0 0 0 0 0 0 3.5419 0.1826 1.1881 N 0 0 0 0 0 0 4.5574 -0.6356 0.7318 C 0 0 0 0 0 0 5.6374 -0.7975 1.2884 O 0 0 0 0 0 0 4.1875 -1.2330 -0.4172 O 0 0 0 0 0 0 5.1059 -2.0916 -1.0697 C 0 0 0 0 0 0 4.4839 -2.6683 -2.3229 C 0 0 0 0 0 0 4.9462 -2.4552 -3.5645 C 0 0 0 0 0 0 -1.8936 3.9498 3.1462 H 0 0 0 0 0 0 -2.3667 4.1626 1.4744 H 0 0 0 0 0 0 -2.9907 2.7914 2.4239 H 0 0 0 0 0 0 0.3370 3.1185 3.4310 H 0 0 0 0 0 0 -2.6194 2.8367 -0.3103 H 0 0 0 0 0 0 -2.0789 1.4929 -1.2383 H 0 0 0 0 0 0 -4.7096 1.9347 -0.6612 H 0 0 0 0 0 0 -6.6121 1.3331 0.5611 H 0 0 0 0 0 0 -6.2241 -0.0606 -0.3905 H 0 0 0 0 0 0 -5.3186 -2.1223 0.6082 H 0 0 0 0 0 0 -5.1442 -3.5314 2.6327 H 0 0 0 0 0 0 -5.5648 2.3210 2.7185 H 0 0 0 0 0 0 -7.2894 1.9550 2.8649 H 0 0 0 0 0 0 -6.2546 1.9481 4.2928 H 0 0 0 0 0 0 -5.5530 -2.1558 6.0513 H 0 0 0 0 0 0 -5.1979 -3.5561 5.1468 H 0 0 0 0 0 0 2.2261 -0.1693 -0.3446 H 0 0 0 0 0 0 3.6675 0.7091 2.0429 H 0 0 0 0 0 0 6.0115 -1.5393 -1.3256 H 0 0 0 0 0 0 5.3939 -2.9077 -0.4052 H 0 0 0 0 0 0 3.6117 -3.2892 -2.1788 H 0 0 0 0 0 0 5.8163 -1.8390 -3.7421 H 0 0 0 0 0 0 4.4607 -2.8947 -4.4238 H 0 0 0 0 0 0 -5.9021 -0.5791 4.0740 N 0 3 0 0 0 0 -6.0406 -0.1380 4.9847 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 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 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 2 0 0 0 14 15 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 20 1 0 0 0 17 52 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 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 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01909876 > -16.0946 > 9.28416e-05 > 1 > ZINC01909876-121 $$$$ ZINC01909882 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.2066 3.3227 2.4237 C 0 0 0 0 0 0 -1.0055 2.5387 1.9099 C 0 0 0 0 0 0 0.1422 2.4580 2.6178 C 0 0 0 0 0 0 1.2523 1.7587 2.1498 N 0 0 0 0 0 0 1.2215 1.1779 0.9907 C 0 0 0 0 0 0 -0.0328 1.2273 0.1188 C 0 0 0 0 0 0 -0.0314 0.6689 -0.9846 O 0 0 0 0 0 0 -1.1036 1.8897 0.6456 N 0 0 0 0 0 0 -2.3489 1.9590 -0.1476 C 0 0 0 0 0 0 -3.4207 0.9959 0.3720 C 0 0 0 0 0 0 -3.0996 0.0070 1.0281 O 0 0 0 0 0 0 -4.6937 1.2830 0.0509 N 0 0 0 0 0 0 -5.9347 0.6027 0.4481 C 0 0 0 0 0 0 -5.8513 -0.3778 1.6205 C 0 0 0 0 0 0 -5.5358 -1.7320 1.3728 C 0 0 0 0 0 0 -5.3957 -2.6296 2.4508 C 0 0 0 0 0 0 -5.5722 -2.1571 3.7662 C 0 0 0 0 0 0 -6.0199 0.0413 2.9625 C 0 0 0 0 0 0 -6.3225 1.4788 3.3463 C 0 0 0 0 0 0 -5.4313 -2.9533 4.8349 N 0 0 0 0 0 0 2.2513 0.4673 0.4118 N 0 0 0 0 0 0 3.4564 0.2237 1.0627 N 0 0 0 0 0 0 4.4508 -0.5844 0.5463 C 0 0 0 0 0 0 5.5129 -0.8402 1.1021 O 0 0 0 0 0 0 4.0824 -1.0542 -0.6605 O 0 0 0 0 0 0 4.9772 -1.8929 -1.3712 C 0 0 0 0 0 0 4.3832 -2.2400 -2.6709 C 0 0 0 0 0 0 3.8844 -2.5133 -3.7515 C 0 0 0 0 0 0 -1.9760 3.7806 3.3865 H 0 0 0 0 0 0 -2.4740 4.1335 1.7463 H 0 0 0 0 0 0 -3.0690 2.6759 2.5787 H 0 0 0 0 0 0 0.2605 2.9392 3.5795 H 0 0 0 0 0 0 -2.7294 2.9790 -0.1497 H 0 0 0 0 0 0 -2.1845 1.7321 -1.2021 H 0 0 0 0 0 0 -4.8180 2.0998 -0.5307 H 0 0 0 0 0 0 -6.6897 1.3603 0.6590 H 0 0 0 0 0 0 -6.3073 0.0650 -0.4249 H 0 0 0 0 0 0 -5.3627 -2.0697 0.3612 H 0 0 0 0 0 0 -5.1310 -3.6570 2.2429 H 0 0 0 0 0 0 -5.6105 2.1579 2.8756 H 0 0 0 0 0 0 -7.3271 1.7574 3.0260 H 0 0 0 0 0 0 -6.2592 1.6331 4.4239 H 0 0 0 0 0 0 -5.4767 -2.6061 5.7814 H 0 0 0 0 0 0 -5.1274 -3.9128 4.7445 H 0 0 0 0 0 0 2.1452 0.0348 -0.5005 H 0 0 0 0 0 0 3.5822 0.6578 1.9677 H 0 0 0 0 0 0 5.9280 -1.3863 -1.5432 H 0 0 0 0 0 0 5.1713 -2.8102 -0.8137 H 0 0 0 0 0 0 3.4580 -2.7509 -4.7003 H 0 0 0 0 0 0 -5.8872 -0.8591 3.9658 N 0 3 0 0 0 0 -6.0107 -0.5055 4.9159 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 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 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 2 0 0 0 14 15 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 20 1 0 0 0 17 50 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 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 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 3 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01909882 > -18.6741 > 7.31358e-05 > 1 > ZINC01909882-122 $$$$ ZINC01911463 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.1731 4.4052 6.8797 C 0 0 0 0 0 0 -2.2998 5.0466 5.9812 C 0 0 0 0 0 0 -1.7385 4.3279 4.9081 C 0 0 0 0 0 0 -2.0405 2.9593 4.7299 C 0 0 0 0 0 0 -2.9211 2.3229 5.6319 C 0 0 0 0 0 0 -3.4835 3.0435 6.7033 C 0 0 0 0 0 0 -1.4848 2.2074 3.5265 C 0 0 0 0 0 0 -0.3860 0.7806 3.9487 S 0 0 0 0 0 0 -0.5641 0.3305 5.3391 O 0 0 0 0 0 0 -0.4363 -0.1925 2.8532 O 0 0 0 0 0 0 1.2204 1.4047 3.8546 N 0 0 0 0 0 0 1.8281 2.4351 4.4757 C 0 0 0 0 0 0 3.0920 2.8386 3.9969 C 0 0 0 0 0 0 3.7751 3.9117 4.5974 C 0 0 0 0 0 0 3.1993 4.5971 5.6817 C 0 0 0 0 0 0 1.9388 4.2071 6.1796 C 0 0 0 0 0 0 1.2631 3.1172 5.5773 C 0 0 0 0 0 0 1.3169 4.9913 7.3344 C 0 0 0 0 0 0 0.9384 4.0804 8.5037 C 0 0 0 0 0 0 1.8057 3.4299 9.0958 O 0 0 0 0 0 0 -0.3697 3.9333 8.7674 N 0 0 0 0 0 0 -0.9120 2.9319 9.6886 C 0 0 0 0 0 0 -1.0048 1.5329 9.0366 C 0 0 0 0 0 0 0.0670 1.4154 8.1161 O 0 0 0 0 0 0 0.4042 0.1192 7.8477 N 0 0 0 0 0 0 1.6606 -0.2325 8.1685 C 0 0 0 0 0 0 2.1331 -1.4488 7.8879 N 0 0 0 0 0 0 -3.6246 4.9627 7.6886 H 0 0 0 0 0 0 -2.0787 6.0983 6.0991 H 0 0 0 0 0 0 -1.0842 4.8425 4.2177 H 0 0 0 0 0 0 -3.1857 1.2831 5.4983 H 0 0 0 0 0 0 -4.1721 2.5558 7.3787 H 0 0 0 0 0 0 -2.3258 1.7915 2.9718 H 0 0 0 0 0 0 -0.9522 2.8591 2.8363 H 0 0 0 0 0 0 1.7450 0.9849 3.1020 H 0 0 0 0 0 0 3.5534 2.3363 3.1585 H 0 0 0 0 0 0 4.7405 4.2172 4.2189 H 0 0 0 0 0 0 3.7318 5.4280 6.1242 H 0 0 0 0 0 0 0.3049 2.8132 5.9692 H 0 0 0 0 0 0 2.0166 5.7423 7.7027 H 0 0 0 0 0 0 0.4447 5.5324 6.9677 H 0 0 0 0 0 0 -1.0288 4.4350 8.1883 H 0 0 0 0 0 0 -0.2755 2.8836 10.5745 H 0 0 0 0 0 0 -1.8937 3.2505 10.0407 H 0 0 0 0 0 0 -0.9716 0.7685 9.8161 H 0 0 0 0 0 0 -1.9483 1.4142 8.5021 H 0 0 0 0 0 0 -0.0887 -0.2486 7.0316 H 0 0 0 0 0 0 3.3968 0.5256 9.0594 H 0 0 0 0 0 0 1.5494 -2.1341 7.4267 H 0 0 0 0 0 0 3.0756 -1.7205 8.1244 H 0 0 0 0 0 0 2.4395 0.6614 8.7833 N 0 3 0 0 0 0 2.0560 1.6139 8.8893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 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 35 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 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 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 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 51 2 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01911463 > -51.8279 > 8.04146e-05 > 1 > ZINC01911463-123 $$$$ ZINC01911466 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 8.0828 -3.5287 -8.9556 C 0 0 0 0 0 0 6.8793 -4.0543 -8.4494 C 0 0 0 0 0 0 6.4008 -3.6427 -7.1907 C 0 0 0 0 0 0 7.1239 -2.6991 -6.4255 C 0 0 0 0 0 0 8.3352 -2.1821 -6.9372 C 0 0 0 0 0 0 8.8105 -2.5918 -8.1981 C 0 0 0 0 0 0 6.6490 -2.2650 -5.0417 C 0 0 0 0 0 0 4.8627 -1.7893 -4.9735 S 0 0 0 0 0 0 4.6532 -0.5672 -5.7576 O 0 0 0 0 0 0 4.0235 -2.9798 -5.1635 O 0 0 0 0 0 0 4.6361 -1.3155 -3.3292 N 0 0 0 0 0 0 5.1228 -1.8995 -2.2214 C 0 0 0 0 0 0 5.5257 -1.1110 -1.1251 C 0 0 0 0 0 0 6.1499 -1.7148 -0.0154 C 0 0 0 0 0 0 6.3839 -3.1041 0.0058 C 0 0 0 0 0 0 5.9417 -3.9068 -1.0710 C 0 0 0 0 0 0 5.2846 -3.2987 -2.1604 C 0 0 0 0 0 0 6.2097 -5.4053 -1.1248 C 0 0 0 0 0 0 7.4152 -5.6584 -2.0315 C 0 0 0 0 0 0 7.2882 -5.5782 -3.2530 O 0 0 0 0 0 0 8.5971 -5.9013 -1.4536 N 0 0 0 0 0 0 9.8721 -6.0347 -2.1578 C 0 0 0 0 0 0 10.0226 -7.3931 -2.8763 C 0 0 0 0 0 0 9.2972 -7.4404 -4.1029 O 0 0 0 0 0 0 10.0555 -6.9899 -5.1673 N 0 0 0 0 0 0 9.5360 -6.0495 -5.9807 C 0 0 0 0 0 0 10.1651 -5.6424 -7.0845 N 0 0 0 0 0 0 7.2450 -3.7889 1.3373 Cl 0 0 0 0 0 0 8.4253 -3.8173 -9.9404 H 0 0 0 0 0 0 6.3028 -4.7539 -9.0401 H 0 0 0 0 0 0 5.4660 -4.0553 -6.8345 H 0 0 0 0 0 0 8.9004 -1.4483 -6.3785 H 0 0 0 0 0 0 9.7179 -2.1595 -8.5979 H 0 0 0 0 0 0 6.8090 -3.0718 -4.3319 H 0 0 0 0 0 0 7.2055 -1.3954 -4.6971 H 0 0 0 0 0 0 4.2604 -0.3831 -3.2378 H 0 0 0 0 0 0 5.3932 -0.0383 -1.1356 H 0 0 0 0 0 0 6.4789 -1.1041 0.8132 H 0 0 0 0 0 0 4.9475 -3.9202 -2.9785 H 0 0 0 0 0 0 6.3608 -5.8342 -0.1346 H 0 0 0 0 0 0 5.3394 -5.9128 -1.5432 H 0 0 0 0 0 0 8.6202 -5.9200 -0.4423 H 0 0 0 0 0 0 10.0161 -5.2033 -2.8495 H 0 0 0 0 0 0 10.6572 -5.9435 -1.4060 H 0 0 0 0 0 0 11.0776 -7.6302 -3.0307 H 0 0 0 0 0 0 9.6420 -8.1839 -2.2268 H 0 0 0 0 0 0 10.8768 -7.5466 -5.3661 H 0 0 0 0 0 0 7.8803 -4.8162 -6.2471 H 0 0 0 0 0 0 11.0458 -6.0343 -7.3862 H 0 0 0 0 0 0 9.7436 -4.9297 -7.6692 H 0 0 0 0 0 0 8.3682 -5.5011 -5.6788 N 0 3 0 0 0 0 7.9355 -5.7524 -4.7723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 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 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 51 2 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01911466 > -53.2861 > 0.000196491 > 1 > ZINC01911466-124 $$$$ ZINC01911468 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 3.6788 -0.6267 2.0519 C 0 0 0 0 0 0 2.4590 0.0440 1.4418 C 0 0 0 0 0 0 1.3636 -0.7571 1.0608 C 0 0 0 0 0 0 0.2037 -0.1763 0.5176 C 0 0 0 0 0 0 0.1188 1.2217 0.3476 C 0 0 0 0 0 0 1.2179 2.0229 0.7217 C 0 0 0 0 0 0 2.3881 1.4496 1.2680 C 0 0 0 0 0 0 3.5420 2.3696 1.6691 C 0 0 0 0 0 0 4.5631 2.5853 0.5418 C 0 0 0 0 0 0 5.4196 3.4664 0.6440 O 0 0 0 0 0 0 4.4913 1.7984 -0.5401 N 0 0 0 0 0 0 5.4151 1.7669 -1.6725 C 0 0 0 0 0 0 5.2887 3.0003 -2.6000 C 0 0 0 0 0 0 6.4825 3.7778 -2.6458 O 0 0 0 0 0 0 6.6870 4.4230 -1.4439 N 0 0 0 0 0 0 7.5300 5.4638 -1.3981 C 0 0 0 0 0 0 7.7669 6.1097 -0.2557 N 0 0 0 0 0 0 -0.9711 1.8233 -0.1659 N 0 0 0 0 0 0 -2.5752 1.2247 -0.3718 S 0 0 0 0 0 0 -2.8327 0.3408 0.7726 O 0 0 0 0 0 0 -3.3792 2.4307 -0.6054 O 0 0 0 0 0 0 -2.4707 0.2456 -1.9238 C 0 0 0 0 0 0 -3.8051 -0.4009 -2.2472 C 0 0 0 0 0 0 -4.1638 -1.6256 -1.6439 C 0 0 0 0 0 0 -5.3978 -2.2304 -1.9505 C 0 0 0 0 0 0 -6.2778 -1.6156 -2.8613 C 0 0 0 0 0 0 -5.9247 -0.3928 -3.4632 C 0 0 0 0 0 0 -4.6914 0.2142 -3.1577 C 0 0 0 0 0 0 4.5928 -0.3369 1.5342 H 0 0 0 0 0 0 3.7730 -0.3566 3.1043 H 0 0 0 0 0 0 3.6020 -1.7135 1.9986 H 0 0 0 0 0 0 1.3939 -1.8287 1.2007 H 0 0 0 0 0 0 -0.6222 -0.8239 0.2639 H 0 0 0 0 0 0 1.1612 3.0953 0.6006 H 0 0 0 0 0 0 3.1416 3.3397 1.9658 H 0 0 0 0 0 0 4.0558 1.9827 2.5489 H 0 0 0 0 0 0 3.7466 1.1092 -0.5256 H 0 0 0 0 0 0 6.4394 1.6358 -1.3189 H 0 0 0 0 0 0 5.1884 0.8664 -2.2455 H 0 0 0 0 0 0 5.1052 2.6488 -3.6171 H 0 0 0 0 0 0 4.4242 3.6195 -2.3492 H 0 0 0 0 0 0 6.1856 4.0258 -0.6340 H 0 0 0 0 0 0 8.7813 6.6007 -2.6213 H 0 0 0 0 0 0 7.3106 5.8076 0.5982 H 0 0 0 0 0 0 8.3965 6.8962 -0.1937 H 0 0 0 0 0 0 -0.9867 2.8279 -0.0932 H 0 0 0 0 0 0 -2.1629 0.9161 -2.7223 H 0 0 0 0 0 0 -1.7067 -0.5168 -1.8005 H 0 0 0 0 0 0 -3.5051 -2.1034 -0.9324 H 0 0 0 0 0 0 -5.6731 -3.1641 -1.4816 H 0 0 0 0 0 0 -7.2266 -2.0782 -3.0925 H 0 0 0 0 0 0 -6.6043 0.0825 -4.1558 H 0 0 0 0 0 0 -4.4412 1.1580 -3.6209 H 0 0 0 0 0 0 8.1281 5.8385 -2.5281 N 0 3 0 0 0 0 7.8941 5.2830 -3.3453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 18 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 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 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 54 2 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 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 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 43 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01911468 > -42.3731 > 6.87852e-05 > 1 > ZINC01911468-125 $$$$ ZINC01911614 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -7.8454 5.4542 -7.3174 C 0 0 0 0 0 0 -6.4019 5.3418 -7.8017 C 0 0 0 0 0 0 -5.3966 5.3098 -6.8924 C 0 0 0 0 0 0 -3.9333 5.2694 -7.0704 C 0 0 0 0 0 0 -3.2446 6.1937 -7.8866 C 0 0 0 0 0 0 -1.8402 6.1480 -7.9920 C 0 0 0 0 0 0 -1.1012 5.1818 -7.2797 C 0 0 0 0 0 0 -1.7875 4.2603 -6.4599 C 0 0 0 0 0 0 -3.1908 4.3072 -6.3562 C 0 0 0 0 0 0 0.2432 5.1813 -7.3768 N 0 0 0 0 0 0 1.2067 4.4001 -6.8606 C 0 0 0 0 0 0 1.1931 3.0052 -7.0772 C 0 0 0 0 0 0 2.2037 2.1928 -6.5257 C 0 0 0 0 0 0 3.2307 2.7805 -5.7624 C 0 0 0 0 0 0 3.2579 4.1728 -5.5494 C 0 0 0 0 0 0 2.2462 4.9826 -6.1051 C 0 0 0 0 0 0 4.5002 1.7349 -5.0452 S 0 0 0 0 0 0 3.9540 0.3951 -4.8147 O 0 0 0 0 0 0 5.2107 2.4561 -3.9774 O 0 0 0 0 0 0 5.6478 1.5612 -6.3057 N 0 0 2 0 0 0 6.6860 2.5683 -6.5408 C 0 0 0 0 0 0 7.9886 2.1479 -5.8275 C 0 0 0 0 0 0 8.5000 1.1004 -3.6376 C 0 0 0 0 0 0 8.2780 3.5500 -3.7976 C 0 0 0 0 0 0 -6.1541 5.2396 -9.2437 C 0 0 0 0 0 0 -5.1321 4.8466 -9.8052 O 0 0 0 0 0 0 -7.2874 5.6156 -10.0492 N 0 0 0 0 0 0 -7.3596 5.5886 -11.4031 C 0 0 0 0 0 0 -6.3786 5.1558 -13.2064 H 0 0 0 0 0 0 -8.4907 5.9728 -12.0124 N 0 0 0 0 0 0 -8.2859 6.4116 -7.5982 H 0 0 0 0 0 0 -8.4593 4.6432 -7.7128 H 0 0 0 0 0 0 -7.9034 5.3878 -6.2296 H 0 0 0 0 0 0 -5.6822 5.3549 -5.8505 H 0 0 0 0 0 0 -3.7848 6.9559 -8.4267 H 0 0 0 0 0 0 -1.3381 6.8687 -8.6206 H 0 0 0 0 0 0 -1.2480 3.5203 -5.8880 H 0 0 0 0 0 0 -3.6938 3.5995 -5.7130 H 0 0 0 0 0 0 0.5935 6.0612 -7.7278 H 0 0 0 0 0 0 0.4022 2.5546 -7.6605 H 0 0 0 0 0 0 2.1845 1.1224 -6.6732 H 0 0 0 0 0 0 4.0388 4.6146 -4.9492 H 0 0 0 0 0 0 2.2603 6.0487 -5.9272 H 0 0 0 0 0 0 5.2504 1.1093 -7.1327 H 0 0 0 0 0 0 6.8659 2.6305 -7.6157 H 0 0 0 0 0 0 6.3405 3.5550 -6.2262 H 0 0 0 0 0 0 8.2343 1.1277 -6.1305 H 0 0 0 0 0 0 8.8236 2.7623 -6.1699 H 0 0 0 0 0 0 9.5787 1.0779 -3.8012 H 0 0 0 0 0 0 8.3199 1.1652 -2.5632 H 0 0 0 0 0 0 8.0820 0.1507 -3.9765 H 0 0 0 0 0 0 7.7362 4.3631 -4.2824 H 0 0 0 0 0 0 8.0572 3.6057 -2.7302 H 0 0 0 0 0 0 9.3471 3.7232 -3.9315 H 0 0 0 0 0 0 -8.1193 5.9221 -9.5725 H 0 0 0 0 0 0 -9.3124 6.2886 -11.5113 H 0 0 0 0 0 0 -8.5769 5.9620 -13.0211 H 0 0 0 0 0 0 7.8678 2.2367 -4.3480 N 0 3 0 0 0 0 6.8659 2.1578 -4.1551 H 0 0 0 0 0 0 -6.3561 5.1947 -12.1972 N 0 3 0 0 0 0 -5.4945 4.8942 -11.7314 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 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 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 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 2 0 0 0 17 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 47 1 0 0 0 22 48 1 0 0 0 22 58 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 58 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 58 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 30 1 0 0 0 28 60 2 0 0 0 29 60 1 0 0 0 30 56 1 0 0 0 30 57 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 > ZINC01911614 > 23.0514 > 5.23028e-05 > 1 > 20_S_17_21_44 > 20_S_17_21_44 > ZINC01911614-126 $$$$ ZINC02002121 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.9752 2.1144 -1.9577 C 0 0 0 0 0 0 -4.7690 1.8967 -1.0355 C 0 0 0 0 0 0 -4.7081 0.5202 -0.5573 N 0 0 0 0 0 0 -4.1140 -0.4923 -1.2023 C 0 0 0 0 0 0 -3.5573 -0.3531 -2.2890 O 0 0 0 0 0 0 -4.1210 -1.8459 -0.4707 C 0 0 1 0 0 0 -5.1560 -2.1358 -0.2851 H 0 0 0 0 0 0 -3.3483 -2.9531 -1.2042 C 0 0 1 0 0 0 -3.4672 -2.9149 -2.2886 H 0 0 0 0 0 0 -1.9092 -2.7008 -0.7914 C 0 0 1 0 0 0 -1.4490 -1.9915 -1.4832 H 0 0 0 0 0 0 -2.0696 -2.0557 0.6029 C 0 0 2 0 0 0 -1.7522 -2.6953 1.4283 H 0 0 0 0 0 0 -3.4100 -1.6800 0.7593 O 0 0 0 0 0 0 -1.2117 -0.8432 0.7090 N 0 0 0 0 0 0 -1.5379 0.4420 1.0893 C 0 0 0 0 0 0 -0.5403 1.2887 1.1147 N 0 0 0 0 0 0 0.5550 0.5164 0.7509 C 0 0 0 0 0 0 0.1494 -0.8207 0.5081 C 0 0 0 0 0 0 0.9555 -1.8584 0.1460 N 0 0 0 0 0 0 2.2298 -1.4669 0.0272 C 0 0 0 0 0 0 2.7473 -0.2477 0.2231 N 0 0 0 0 0 0 1.9376 0.7692 0.5854 C 0 0 0 0 0 0 2.4813 1.9754 0.7758 N 0 0 0 0 0 0 3.1552 -2.4923 -0.3617 C 0 0 0 0 0 0 3.9147 -3.3878 -0.6951 C 0 0 0 0 0 0 4.7897 -4.5005 -1.0950 C 0 0 1 0 0 0 5.7266 -4.3716 -0.5509 H 0 0 0 0 0 0 4.1748 -5.8418 -0.7277 C 0 0 0 0 0 0 3.0551 -6.3325 -1.4372 C 0 0 0 0 0 0 2.4885 -7.5766 -1.0989 C 0 0 0 0 0 0 3.0400 -8.3397 -0.0520 C 0 0 0 0 0 0 4.1571 -7.8577 0.6570 C 0 0 0 0 0 0 4.7233 -6.6125 0.3201 C 0 0 0 0 0 0 5.0847 -4.4452 -2.4709 O 0 0 0 0 0 0 -1.1802 -3.9218 -0.7597 O 0 0 0 0 0 0 -3.7212 -4.2480 -0.7618 O 0 0 0 0 0 0 -5.9098 1.4852 -2.8466 H 0 0 0 0 0 0 -6.9132 1.8859 -1.4513 H 0 0 0 0 0 0 -6.0232 3.1506 -2.2937 H 0 0 0 0 0 0 -4.8364 2.5621 -0.1743 H 0 0 0 0 0 0 -3.8450 2.1593 -1.5557 H 0 0 0 0 0 0 -5.1256 0.3070 0.3369 H 0 0 0 0 0 0 -2.5457 0.7358 1.3497 H 0 0 0 0 0 0 1.8741 2.7373 1.0409 H 0 0 0 0 0 0 3.4691 2.1078 0.6307 H 0 0 0 0 0 0 2.6233 -5.7473 -2.2373 H 0 0 0 0 0 0 1.6288 -7.9438 -1.6411 H 0 0 0 0 0 0 2.6048 -9.2939 0.2082 H 0 0 0 0 0 0 4.5796 -8.4435 1.4607 H 0 0 0 0 0 0 5.5800 -6.2516 0.8710 H 0 0 0 0 0 0 5.0198 -5.3279 -2.8038 H 0 0 0 0 0 0 -0.2856 -3.6854 -0.5301 H 0 0 0 0 0 0 -2.8911 -4.7222 -0.7584 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 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 24 45 1 0 0 0 24 46 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 36 53 1 0 0 0 37 54 1 0 0 0 M END > ZINC02002121 > 6_R_14_4_8_7 > 8_R_37_6_10_9 > 10_S_36_12_8_11 > 12_S_14_15_10_13 > 27_S_35_29_26_28 > -3.59042 > 0.000119002 > 1 > 6_R_14_4_8_7 > 8_R_37_6_10_9 > 10_S_36_12_8_11 > 12_S_14_15_10_13 > 27_S_35_29_26_28 > 6_R_14_4_8_7 > 8_R_37_6_10_9 > 10_S_36_12_8_11 > 12_S_14_15_10_13 > 27_S_35_29_26_28 > ZINC02002121-127 $$$$ ZINC02003637 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.7732 2.7903 -3.2205 C 0 0 0 0 0 0 0.6124 2.1587 -3.1727 C 0 0 0 0 0 0 1.6992 2.8334 -3.5876 C 0 0 0 0 0 0 2.9928 2.1993 -3.5414 C 0 0 0 0 0 0 3.1246 0.9363 -3.0828 C 0 0 0 0 0 0 1.9501 0.1852 -2.6289 C 0 0 0 0 0 0 2.0443 -0.9876 -2.2494 O 0 0 0 0 0 0 0.7388 0.8240 -2.6899 N 0 0 0 0 0 0 -0.4342 0.1127 -2.1339 C 0 0 0 0 0 0 -1.1469 -0.7195 -3.2025 C 0 0 0 0 0 0 -2.2696 -0.4060 -3.6064 O 0 0 0 0 0 0 -0.5028 -1.8053 -3.6523 N 0 0 0 0 0 0 -0.9097 -2.7071 -4.7339 C 0 0 0 0 0 0 -1.9639 -3.7631 -4.3108 C 0 0 0 0 0 0 -3.3813 -3.5138 -4.8445 C 0 0 0 0 0 0 -4.0589 -4.3826 -5.3915 O 0 0 0 0 0 0 -3.8900 -2.1918 -4.6417 N 0 0 0 0 0 0 -5.1053 -1.7222 -4.9937 C 0 0 0 0 0 0 -5.3966 -0.4408 -4.7387 N 0 0 0 0 0 0 4.3455 0.2427 -3.0345 N 0 0 0 0 0 0 5.8950 0.8018 -3.5001 S 0 0 0 0 0 0 6.7972 -0.3461 -3.3485 O 0 0 0 0 0 0 5.7447 1.4692 -4.8001 O 0 0 0 0 0 0 6.3118 2.0427 -2.2076 C 0 0 0 0 0 0 7.5809 2.7936 -2.5669 C 0 0 0 0 0 0 8.8418 2.2098 -2.3183 C 0 0 0 0 0 0 10.0208 2.9080 -2.6420 C 0 0 0 0 0 0 9.9457 4.1923 -3.2138 C 0 0 0 0 0 0 8.6900 4.7774 -3.4648 C 0 0 0 0 0 0 7.5094 4.0810 -3.1424 C 0 0 0 0 0 0 -1.1049 3.0712 -2.2203 H 0 0 0 0 0 0 -0.7585 3.7002 -3.8224 H 0 0 0 0 0 0 -1.5128 2.1316 -3.6723 H 0 0 0 0 0 0 1.6146 3.8454 -3.9613 H 0 0 0 0 0 0 3.8421 2.7584 -3.9054 H 0 0 0 0 0 0 -0.1589 -0.5403 -1.3032 H 0 0 0 0 0 0 -1.1430 0.8042 -1.6813 H 0 0 0 0 0 0 0.4151 -1.9746 -3.2444 H 0 0 0 0 0 0 -1.2355 -2.1280 -5.6008 H 0 0 0 0 0 0 -0.0088 -3.2276 -5.0634 H 0 0 0 0 0 0 -1.6530 -4.7365 -4.6946 H 0 0 0 0 0 0 -1.9997 -3.8772 -3.2266 H 0 0 0 0 0 0 -3.2789 -1.4975 -4.1989 H 0 0 0 0 0 0 -6.9609 -2.1491 -5.8642 H 0 0 0 0 0 0 -4.7103 0.1702 -4.3044 H 0 0 0 0 0 0 -6.2887 -0.0274 -4.9721 H 0 0 0 0 0 0 4.3134 -0.7053 -2.6562 H 0 0 0 0 0 0 5.4803 2.7341 -2.1073 H 0 0 0 0 0 0 6.4370 1.5170 -1.2634 H 0 0 0 0 0 0 8.9157 1.2200 -1.8896 H 0 0 0 0 0 0 10.9844 2.4559 -2.4559 H 0 0 0 0 0 0 10.8513 4.7257 -3.4649 H 0 0 0 0 0 0 8.6340 5.7605 -3.9097 H 0 0 0 0 0 0 6.5550 4.5424 -3.3500 H 0 0 0 0 0 0 -6.0440 -2.4688 -5.5887 N 0 3 0 0 0 0 -5.8016 -3.4441 -5.7813 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 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 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 1 0 0 0 18 55 2 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 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 48 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 44 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02003637 > -39.2905 > 6.62379e-05 > 1 > ZINC02003637-128 $$$$ ZINC02005805 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 7.2334 7.2992 -0.9480 C 0 0 0 0 0 0 6.6191 5.9909 -0.4394 C 0 0 0 0 0 0 6.3579 6.0180 1.0740 C 0 0 0 0 0 0 5.7424 4.7127 1.5915 C 0 0 0 0 0 0 5.4654 4.8166 3.3951 S 0 0 0 0 0 0 4.4605 5.8483 3.6798 O 0 0 0 0 0 0 6.7654 4.8125 4.0756 O 0 0 0 0 0 0 4.7532 3.2981 3.7804 N 0 0 0 0 0 0 3.5248 2.8117 3.5186 C 0 0 0 0 0 0 2.5610 3.5321 2.7850 C 0 0 0 0 0 0 1.2909 2.9794 2.5411 C 0 0 0 0 0 0 0.9371 1.6972 3.0350 C 0 0 0 0 0 0 1.9253 0.9627 3.7471 C 0 0 0 0 0 0 3.1961 1.5252 3.9881 C 0 0 0 0 0 0 1.6663 -0.4475 4.2532 C 0 0 0 0 0 0 0.2062 -0.8853 4.1149 C 0 0 0 0 0 0 -0.4130 -0.3584 2.8156 C 0 0 0 0 0 0 -0.3619 1.1149 2.7939 N 0 0 0 0 0 0 -1.5037 1.8595 2.6980 C 0 0 0 0 0 0 -1.5564 3.0569 2.9784 O 0 0 0 0 0 0 -2.8153 1.2014 2.2299 C 0 0 0 0 0 0 -3.9073 2.2283 1.8656 C 0 0 0 0 0 0 -5.1965 1.5735 1.4051 C 0 0 0 0 0 0 -5.4005 1.2894 0.0388 C 0 0 0 0 0 0 -6.6070 0.7001 -0.3913 C 0 0 0 0 0 0 -7.6187 0.3873 0.5451 C 0 0 0 0 0 0 -7.4087 0.6640 1.9151 C 0 0 0 0 0 0 -6.2022 1.2555 2.3415 C 0 0 0 0 0 0 -8.8754 -0.2113 0.0992 C 0 0 0 0 0 0 -9.5096 0.2711 -0.9695 N 0 0 0 0 0 0 7.4100 7.2554 -2.0231 H 0 0 0 0 0 0 6.5754 8.1471 -0.7547 H 0 0 0 0 0 0 8.1896 7.5014 -0.4640 H 0 0 0 0 0 0 7.2876 5.1642 -0.6839 H 0 0 0 0 0 0 5.6862 5.8035 -0.9725 H 0 0 0 0 0 0 5.6943 6.8489 1.3200 H 0 0 0 0 0 0 7.2911 6.2091 1.6069 H 0 0 0 0 0 0 6.4015 3.8655 1.4130 H 0 0 0 0 0 0 4.7847 4.5144 1.1174 H 0 0 0 0 0 0 5.2985 2.7860 4.4552 H 0 0 0 0 0 0 2.7681 4.5228 2.4098 H 0 0 0 0 0 0 0.5938 3.5722 1.9681 H 0 0 0 0 0 0 3.9279 0.9509 4.5379 H 0 0 0 0 0 0 1.9863 -0.5330 5.2927 H 0 0 0 0 0 0 2.3007 -1.1216 3.6760 H 0 0 0 0 0 0 -0.3641 -0.4896 4.9569 H 0 0 0 0 0 0 0.1326 -1.9717 4.1774 H 0 0 0 0 0 0 -1.4068 -0.7898 2.7231 H 0 0 0 0 0 0 0.1519 -0.7308 1.9596 H 0 0 0 0 0 0 -2.6088 0.5784 1.3592 H 0 0 0 0 0 0 -3.1825 0.5551 3.0273 H 0 0 0 0 0 0 -4.1264 2.8660 2.7243 H 0 0 0 0 0 0 -3.5450 2.8985 1.0838 H 0 0 0 0 0 0 -4.6311 1.5293 -0.6833 H 0 0 0 0 0 0 -6.7411 0.4844 -1.4427 H 0 0 0 0 0 0 -8.1751 0.4477 2.6471 H 0 0 0 0 0 0 -6.0525 1.4775 3.3902 H 0 0 0 0 0 0 -10.2765 -1.6796 0.5047 H 0 0 0 0 0 0 -9.1369 1.1026 -1.4103 H 0 0 0 0 0 0 -10.3695 -0.1133 -1.3305 H 0 0 0 0 0 0 -9.4017 -1.2449 0.7565 N 0 3 0 0 0 0 -8.8765 -1.6399 1.5259 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 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 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 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 21 51 1 0 0 0 22 23 1 0 0 0 22 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 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 29 61 2 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 58 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02005805 > -20.9975 > 7.97387e-05 > 1 > ZINC02005805-129 $$$$ ZINC02006923 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.7625 2.4295 2.5303 C 0 0 0 0 0 0 -2.3120 1.1396 2.8612 C 0 0 0 0 0 0 -0.9833 0.7711 2.5854 C 0 0 0 0 0 0 -0.1118 1.6965 1.9810 C 0 0 0 0 0 0 -0.5420 3.0167 1.6310 C 0 0 0 0 0 0 -1.8835 3.3485 1.9246 C 0 0 0 0 0 0 0.5143 3.7906 1.0227 C 0 0 0 0 0 0 1.6868 3.0782 0.9212 C 0 0 0 0 0 0 1.5740 1.4531 1.5490 S 0 0 0 0 0 0 2.9504 3.5569 0.3465 C 0 0 0 0 0 0 3.0159 4.6941 -0.1249 O 0 0 0 0 0 0 4.2102 2.6640 0.3696 C 0 0 2 0 0 0 3.9068 1.6508 0.1008 H 0 0 0 0 0 0 4.9091 2.6289 1.7551 C 0 0 0 0 0 0 6.1377 1.7028 1.8240 C 0 0 0 0 0 0 6.7352 1.5723 3.2299 C 0 0 0 0 0 0 7.9691 0.7675 3.1947 N 0 0 0 0 0 0 8.7461 0.4360 4.2348 C 0 0 0 0 0 0 9.8419 -0.2979 4.0299 N 0 0 0 0 0 0 5.1352 3.1346 -0.6616 N 0 0 0 0 0 0 5.9283 2.3755 -1.4298 C 0 0 0 0 0 0 5.9862 1.1567 -1.2880 O 0 0 0 0 0 0 6.8397 3.0596 -2.4548 C 0 0 0 0 0 0 6.9387 4.5159 -2.2698 N 0 0 0 0 0 0 5.9526 5.3222 -2.8741 C 0 0 0 0 0 0 5.9869 6.6610 -2.7870 C 0 0 0 0 0 0 7.0755 7.2738 -2.0617 C 0 0 0 0 0 0 8.0335 6.5156 -1.4890 C 0 0 0 0 0 0 7.9948 5.0454 -1.5826 C 0 0 0 0 0 0 8.8475 4.3367 -1.0388 O 0 0 0 0 0 0 9.0959 7.0536 -0.7877 N 0 0 0 0 0 0 -3.7848 2.7144 2.7388 H 0 0 0 0 0 0 -2.9894 0.4333 3.3228 H 0 0 0 0 0 0 -0.6326 -0.2199 2.8318 H 0 0 0 0 0 0 -2.2463 4.3339 1.6740 H 0 0 0 0 0 0 0.3930 4.8091 0.6822 H 0 0 0 0 0 0 5.2037 3.6419 2.0350 H 0 0 0 0 0 0 4.1891 2.3115 2.5101 H 0 0 0 0 0 0 5.8587 0.7152 1.4521 H 0 0 0 0 0 0 6.9110 2.0802 1.1543 H 0 0 0 0 0 0 6.9687 2.5610 3.6286 H 0 0 0 0 0 0 6.0133 1.1071 3.9031 H 0 0 0 0 0 0 8.2161 0.4734 2.2552 H 0 0 0 0 0 0 8.9893 0.6082 6.2837 H 0 0 0 0 0 0 10.1078 -0.6112 3.1045 H 0 0 0 0 0 0 10.4617 -0.5741 4.7801 H 0 0 0 0 0 0 5.0605 4.1232 -0.8753 H 0 0 0 0 0 0 7.8192 2.5786 -2.4298 H 0 0 0 0 0 0 6.4481 2.8442 -3.4494 H 0 0 0 0 0 0 5.1791 4.7868 -3.4074 H 0 0 0 0 0 0 5.2248 7.2688 -3.2562 H 0 0 0 0 0 0 7.1123 8.3513 -1.9842 H 0 0 0 0 0 0 9.8385 6.4074 -0.5471 H 0 0 0 0 0 0 9.3921 8.0044 -0.9517 H 0 0 0 0 0 0 8.4324 0.8339 5.4705 N 0 3 0 0 0 0 7.6063 1.3926 5.6331 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 9 1 0 0 0 4 5 2 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 36 1 0 0 0 8 9 1 0 0 0 8 10 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 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 55 2 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 1 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 31 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 44 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02006923 > 12_S_20_10_14_13 > -4.68988 > 0.000103844 > 1 > 12_S_20_10_14_13 > 12_S_20_10_14_13 > ZINC02006923-130 $$$$ ZINC02007110 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.5129 -1.9358 -3.6780 C 0 0 0 0 0 0 1.8395 -2.2507 -2.9498 C 0 0 0 0 0 0 3.0291 -1.6559 -3.7369 C 0 0 0 0 0 0 2.0100 -3.7857 -2.7976 C 0 0 0 0 0 0 2.0672 -4.6207 -4.0938 C 0 0 0 0 0 0 2.2612 -6.0903 -3.7807 C 0 0 0 0 0 0 3.5620 -6.6255 -3.6708 C 0 0 0 0 0 0 3.7414 -7.9865 -3.3570 C 0 0 0 0 0 0 2.6259 -8.8196 -3.1468 C 0 0 0 0 0 0 1.3249 -8.2882 -3.2709 C 0 0 0 0 0 0 1.1425 -6.9272 -3.5835 C 0 0 0 0 0 0 2.8243 -10.1402 -2.8361 O 0 0 0 0 0 0 2.3066 -10.6123 -1.6555 C 0 0 0 0 0 0 1.6139 -11.8383 -1.6563 C 0 0 0 0 0 0 1.0809 -12.3577 -0.4592 C 0 0 0 0 0 0 1.2269 -11.6474 0.7559 C 0 0 0 0 0 0 1.9414 -10.4298 0.7555 C 0 0 0 0 0 0 2.4799 -9.9152 -0.4399 C 0 0 0 0 0 0 0.6828 -12.1866 2.0480 C 0 0 0 0 0 0 1.1685 -11.8863 3.1316 O 0 0 0 0 0 0 -0.4037 -12.9433 1.9638 N 0 0 0 0 0 0 1.7961 -0.2259 -1.3835 C 0 0 0 0 0 0 1.3662 0.0690 0.0607 C 0 0 1 0 0 0 2.1712 -0.1840 0.7544 H 0 0 0 0 0 0 0.9355 1.5256 0.2839 C 0 0 0 0 0 0 0.7588 1.6863 1.6811 O 0 0 0 0 0 0 0.3642 2.9368 2.0916 C 0 0 0 0 0 0 0.1434 3.3452 3.3777 C 0 0 0 0 0 0 -0.2332 4.6670 3.3146 N 0 0 0 0 0 0 -0.4651 5.2517 4.1090 H 0 0 0 0 0 0 -0.2686 5.1389 2.0538 N 0 0 0 0 0 0 0.0887 4.1056 1.3123 C 0 0 0 0 0 0 0.2527 -0.7704 0.3102 O 0 0 0 0 0 0 0.3426 -0.8675 -3.8079 H 0 0 0 0 0 0 0.4974 -2.3554 -4.6845 H 0 0 0 0 0 0 -0.3492 -2.3449 -3.1484 H 0 0 0 0 0 0 3.9862 -1.8780 -3.2622 H 0 0 0 0 0 0 3.0770 -2.0510 -4.7524 H 0 0 0 0 0 0 2.9559 -0.5735 -3.8475 H 0 0 0 0 0 0 2.9223 -3.9924 -2.2344 H 0 0 0 0 0 0 1.1951 -4.1813 -2.1874 H 0 0 0 0 0 0 1.1523 -4.5136 -4.6770 H 0 0 0 0 0 0 2.8845 -4.2993 -4.7397 H 0 0 0 0 0 0 4.4305 -6.0024 -3.8273 H 0 0 0 0 0 0 4.7368 -8.3990 -3.2740 H 0 0 0 0 0 0 0.4680 -8.9293 -3.1213 H 0 0 0 0 0 0 0.1389 -6.5369 -3.6712 H 0 0 0 0 0 0 1.5015 -12.3866 -2.5804 H 0 0 0 0 0 0 0.5759 -13.3118 -0.4845 H 0 0 0 0 0 0 2.0836 -9.8927 1.6830 H 0 0 0 0 0 0 3.0307 -8.9867 -0.4205 H 0 0 0 0 0 0 -0.8195 -13.1334 1.0688 H 0 0 0 0 0 0 -0.7952 -13.2978 2.8213 H 0 0 0 0 0 0 1.0854 0.2398 -2.0657 H 0 0 0 0 0 0 2.7758 0.2071 -1.5915 H 0 0 0 0 0 0 1.7169 2.2039 -0.0643 H 0 0 0 0 0 0 0.0192 1.7560 -0.2638 H 0 0 0 0 0 0 0.2220 2.8154 4.3164 H 0 0 0 0 0 0 0.1352 4.2399 0.2412 H 0 0 0 0 0 0 -0.1586 -0.4547 1.1131 H 0 0 0 0 0 0 1.8085 -1.6952 -1.5698 N 0 3 0 0 0 0 2.5724 -2.0744 -1.0309 H 0 0 0 0 0 0 0.9534 -1.9784 -1.0951 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 61 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 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 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 19 1 0 0 0 17 18 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 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 22 61 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 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 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC02007110 > 23_S_33_25_22_24 > 6.96822 > 6.55919e-05 > 1 > 23_S_33_25_22_24 > 23_S_33_25_22_24 > ZINC02007110-131 $$$$ ZINC02022408 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 1.8996 10.7237 1.7220 C 0 0 0 0 0 0 0.6760 11.2646 1.2839 C 0 0 0 0 0 0 -0.5400 10.7221 1.7425 C 0 0 0 0 0 0 -0.5353 9.6356 2.6437 C 0 0 0 0 0 0 0.6935 9.0969 3.0821 C 0 0 0 0 0 0 1.9080 9.6405 2.6210 C 0 0 0 0 0 0 -1.8406 9.0452 3.1332 C 0 0 0 0 0 0 -2.1440 7.7080 2.4343 C 0 0 0 0 0 0 -3.5454 7.1309 2.7405 C 0 0 1 0 0 0 -4.3141 7.8537 2.4617 H 0 0 0 0 0 0 -3.8345 5.8333 1.9695 C 0 0 0 0 0 0 -4.4390 4.9391 2.5559 O 0 0 0 0 0 0 -3.3930 5.6947 0.7100 N 0 0 0 0 0 0 -3.2082 4.3814 0.0812 C 0 0 1 0 0 0 -4.0196 3.6967 0.3392 H 0 0 0 0 0 0 -3.0959 4.5422 -1.4567 C 0 0 0 0 0 0 -4.4222 4.8672 -2.1771 C 0 0 0 0 0 0 -4.2582 4.8885 -3.7138 C 0 0 0 0 0 0 -5.3678 5.1177 -5.4240 H 0 0 0 0 0 0 -6.1972 4.3851 -4.2159 H 0 0 0 0 0 0 -1.8643 3.8279 0.6001 C 0 0 0 0 0 0 -0.9610 4.6276 0.8463 O 0 0 0 0 0 0 -1.7721 2.5007 0.7773 N 0 0 0 0 0 0 -0.6574 1.7545 1.2545 C 0 0 0 0 0 0 0.6840 2.2016 1.1988 C 0 0 0 0 0 0 1.7021 1.3635 1.6930 C 0 0 0 0 0 0 3.0491 1.7829 1.6561 C 0 0 0 0 0 0 4.0596 0.9383 2.1527 C 0 0 0 0 0 0 3.7243 -0.3209 2.6835 C 0 0 0 0 0 0 2.3776 -0.7321 2.7156 C 0 0 0 0 0 0 1.3513 0.0943 2.2244 C 0 0 0 0 0 0 0.0718 -0.3281 2.2652 N 0 0 0 0 0 0 -0.8939 0.4732 1.7913 C 0 0 0 0 0 0 -2.9201 6.2426 4.4730 H 0 0 0 0 0 0 -3.7682 7.6467 4.7513 H 0 0 0 0 0 0 2.8329 11.1447 1.3744 H 0 0 0 0 0 0 0.6748 12.1025 0.6006 H 0 0 0 0 0 0 -1.4680 11.1566 1.4003 H 0 0 0 0 0 0 0.7213 8.2691 3.7756 H 0 0 0 0 0 0 2.8500 9.2323 2.9602 H 0 0 0 0 0 0 -2.6415 9.7644 2.9529 H 0 0 0 0 0 0 -1.7719 8.9216 4.2148 H 0 0 0 0 0 0 -1.3660 6.9790 2.6735 H 0 0 0 0 0 0 -2.0548 7.8852 1.3610 H 0 0 0 0 0 0 -2.7962 6.4245 0.3464 H 0 0 0 0 0 0 -2.3429 5.2959 -1.6982 H 0 0 0 0 0 0 -2.7093 3.6084 -1.8725 H 0 0 0 0 0 0 -5.1660 4.1195 -1.8953 H 0 0 0 0 0 0 -4.8000 5.8281 -1.8234 H 0 0 0 0 0 0 -3.5467 5.6645 -4.0038 H 0 0 0 0 0 0 -3.8401 3.9402 -4.0582 H 0 0 0 0 0 0 -2.6159 1.9657 0.6329 H 0 0 0 0 0 0 0.9531 3.1596 0.7820 H 0 0 0 0 0 0 3.3179 2.7471 1.2499 H 0 0 0 0 0 0 5.0955 1.2522 2.1269 H 0 0 0 0 0 0 4.4990 -0.9724 3.0645 H 0 0 0 0 0 0 2.1209 -1.6994 3.1207 H 0 0 0 0 0 0 -1.8961 0.0739 1.8517 H 0 0 0 0 0 0 -5.5340 5.1190 -4.4253 N 0 3 0 0 0 0 -5.9326 6.0122 -4.1714 H 0 0 0 0 0 0 -3.6931 6.8214 4.1773 N 0 3 0 0 0 0 -4.5263 6.2474 4.2520 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 11 1 0 0 0 9 61 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 15 1 0 0 0 14 16 1 0 0 0 14 21 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 18 59 1 0 0 0 19 59 1 0 0 0 20 59 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 31 1 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 2 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 34 61 1 0 0 0 35 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 > ZINC02022408 > 9_S_61_11_8_10 > 14_S_13_21_16_15 > 7.32256 > 9.01916e-05 > 1 > 9_S_61_11_8_10 > 14_S_13_21_16_15 > 9_S_61_11_8_10 > 14_S_13_21_16_15 > ZINC02022408-132 $$$$ ZINC02065595 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.9383 3.2613 -1.2479 C 0 0 0 0 0 0 1.0394 2.2875 -0.0660 C 0 0 1 0 0 0 1.6077 1.4214 -0.4105 H 0 0 0 0 0 0 1.7564 2.8923 1.1291 C 0 0 0 0 0 0 1.2444 4.0450 1.7644 C 0 0 0 0 0 0 1.8938 4.5797 2.8941 C 0 0 0 0 0 0 3.0544 3.9619 3.3980 C 0 0 0 0 0 0 3.5663 2.8097 2.7713 C 0 0 0 0 0 0 2.9192 2.2766 1.6398 C 0 0 0 0 0 0 -0.2962 1.8517 0.3274 N 0 0 1 0 0 0 -0.6724 0.1830 0.2413 S 0 0 0 0 0 0 -2.0472 0.0357 0.7369 O 0 0 0 0 0 0 -0.2846 -0.2888 -1.0959 O 0 0 0 0 0 0 0.4443 -0.5086 1.4597 C 0 0 0 0 0 0 1.5268 -1.3097 1.0509 C 0 0 0 0 0 0 2.4352 -1.8010 2.0102 C 0 0 0 0 0 0 2.2644 -1.4894 3.3839 C 0 0 0 0 0 0 1.1678 -0.6930 3.7751 C 0 0 0 0 0 0 0.2573 -0.2011 2.8194 C 0 0 0 0 0 0 3.1076 -1.9156 4.3848 O 0 0 0 0 0 0 4.2725 -2.6547 4.0159 C 0 0 0 0 0 0 5.1078 -2.9587 5.2619 C 0 0 0 0 0 0 6.1780 -3.5529 5.1578 O 0 0 0 0 0 0 4.6164 -2.5470 6.4375 N 0 0 0 0 0 0 5.2683 -2.7125 7.7315 C 0 0 0 0 0 0 6.1210 -1.4839 8.0876 C 0 0 0 0 0 0 6.8389 -1.6355 9.4349 C 0 0 0 0 0 0 7.5463 -0.4472 9.7214 O 0 0 0 0 0 0 0.4570 2.7840 -2.1024 H 0 0 0 0 0 0 0.3587 4.1497 -0.9977 H 0 0 0 0 0 0 1.9278 3.5885 -1.5683 H 0 0 0 0 0 0 0.3521 4.5237 1.3868 H 0 0 0 0 0 0 1.5014 5.4643 3.3749 H 0 0 0 0 0 0 3.5525 4.3719 4.2649 H 0 0 0 0 0 0 4.4557 2.3343 3.1595 H 0 0 0 0 0 0 3.3185 1.3878 1.1725 H 0 0 0 0 0 0 -0.5605 2.2109 1.2416 H 0 0 0 0 0 0 1.6589 -1.5370 0.0028 H 0 0 0 0 0 0 3.2548 -2.4121 1.6634 H 0 0 0 0 0 0 1.0274 -0.4512 4.8186 H 0 0 0 0 0 0 -0.5783 0.4141 3.1190 H 0 0 0 0 0 0 3.9968 -3.5985 3.5433 H 0 0 0 0 0 0 4.8893 -2.0839 3.3200 H 0 0 0 0 0 0 3.7273 -2.0683 6.3949 H 0 0 0 0 0 0 4.4978 -2.8643 8.4879 H 0 0 0 0 0 0 5.8846 -3.6141 7.7337 H 0 0 0 0 0 0 6.8626 -1.3145 7.3051 H 0 0 0 0 0 0 5.4889 -0.5952 8.1111 H 0 0 0 0 0 0 6.1230 -1.8299 10.2348 H 0 0 0 0 0 0 7.5346 -2.4757 9.4041 H 0 0 0 0 0 0 8.0386 -0.5628 10.5212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02065595 > 2_S_10_4_1_3 > -18.9715 > 6.08737e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_37 > 2_S_10_4_1_3 > 10_S_11_2_37 > ZINC02065595-133 $$$$ ZINC02065596 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.6820 0.8208 -0.2573 C 0 0 0 0 0 0 0.1906 1.0613 0.0250 C 0 0 2 0 0 0 -0.2618 0.1070 0.3009 H 0 0 0 0 0 0 -0.5296 1.5819 -1.2075 C 0 0 0 0 0 0 -0.2141 2.8539 -1.7344 C 0 0 0 0 0 0 -0.8866 3.3377 -2.8735 C 0 0 0 0 0 0 -1.8797 2.5533 -3.4907 C 0 0 0 0 0 0 -2.2002 1.2858 -2.9680 C 0 0 0 0 0 0 -1.5274 0.8014 -1.8292 C 0 0 0 0 0 0 0.0268 1.9988 1.1352 N 0 0 2 0 0 0 -0.3388 1.4093 2.7039 S 0 0 0 0 0 0 -0.5676 2.5883 3.5493 O 0 0 0 0 0 0 -1.3709 0.3734 2.5536 O 0 0 0 0 0 0 1.1934 0.6317 3.2058 C 0 0 0 0 0 0 1.2607 -0.7644 3.3702 C 0 0 0 0 0 0 2.4796 -1.3668 3.7424 C 0 0 0 0 0 0 3.6374 -0.5729 3.9503 C 0 0 0 0 0 0 3.5495 0.8250 3.7810 C 0 0 0 0 0 0 2.3328 1.4302 3.4092 C 0 0 0 0 0 0 4.8664 -1.0762 4.3128 O 0 0 0 0 0 0 4.9959 -2.4895 4.4730 C 0 0 0 0 0 0 6.4363 -2.8372 4.8570 C 0 0 0 0 0 0 6.7679 -4.0100 5.0117 O 0 0 0 0 0 0 7.2878 -1.8152 5.0096 N 0 0 0 0 0 0 8.7007 -1.9354 5.3509 C 0 0 0 0 0 0 9.5776 -1.9895 4.0893 C 0 0 0 0 0 0 11.0693 -2.1390 4.4153 C 0 0 0 0 0 0 11.8128 -2.1164 3.2148 O 0 0 0 0 0 0 2.1986 1.7466 -0.5113 H 0 0 0 0 0 0 2.1914 0.3818 0.5994 H 0 0 0 0 0 0 1.8087 0.1335 -1.0944 H 0 0 0 0 0 0 0.5471 3.4614 -1.2660 H 0 0 0 0 0 0 -0.6411 4.3109 -3.2736 H 0 0 0 0 0 0 -2.3969 2.9245 -4.3638 H 0 0 0 0 0 0 -2.9648 0.6852 -3.4394 H 0 0 0 0 0 0 -1.7863 -0.1705 -1.4338 H 0 0 0 0 0 0 -0.6403 2.7294 0.8923 H 0 0 0 0 0 0 0.3776 -1.3660 3.2102 H 0 0 0 0 0 0 2.4966 -2.4395 3.8620 H 0 0 0 0 0 0 4.4241 1.4394 3.9375 H 0 0 0 0 0 0 2.2612 2.5001 3.2760 H 0 0 0 0 0 0 4.3316 -2.8518 5.2588 H 0 0 0 0 0 0 4.7519 -3.0076 3.5444 H 0 0 0 0 0 0 6.8979 -0.8957 4.8552 H 0 0 0 0 0 0 8.9806 -1.0780 5.9636 H 0 0 0 0 0 0 8.8681 -2.8221 5.9661 H 0 0 0 0 0 0 9.2639 -2.8254 3.4616 H 0 0 0 0 0 0 9.4238 -1.0855 3.4985 H 0 0 0 0 0 0 11.4067 -1.3284 5.0628 H 0 0 0 0 0 0 11.2528 -3.0779 4.9403 H 0 0 0 0 0 0 12.7258 -2.2704 3.4107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02065596 > 2_R_10_4_1_3 > -17.4233 > 6.23165e-05 > 1 > 2_R_10_4_1_3 > 10_R_11_2_37 > 2_R_10_4_1_3 > 10_R_11_2_37 > ZINC02065596-134 $$$$ ZINC02117747 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.0780 1.5419 -5.5400 C 0 0 0 0 0 0 5.2343 1.3196 -4.0672 C 0 0 0 0 0 0 5.3470 2.2888 -3.0957 C 0 0 0 0 0 0 5.5460 1.5438 -1.5172 S 0 0 0 0 0 0 5.3876 -0.0433 -2.2553 C 0 0 0 0 0 0 5.2572 0.0101 -3.5799 N 0 0 0 0 0 0 5.4254 -1.2376 -1.5571 N 0 0 0 0 0 0 5.0638 -1.3917 0.1188 S 0 0 0 0 0 0 6.1030 -0.6366 0.8337 O 0 0 0 0 0 0 4.8917 -2.8369 0.3247 O 0 0 0 0 0 0 3.4722 -0.5849 0.2969 C 0 0 0 0 0 0 2.3248 -1.2072 -0.2323 C 0 0 0 0 0 0 1.0715 -0.5718 -0.1192 C 0 0 0 0 0 0 0.9733 0.6814 0.5197 C 0 0 0 0 0 0 2.1240 1.2989 1.0511 C 0 0 0 0 0 0 3.3769 0.6625 0.9450 C 0 0 0 0 0 0 5.3507 3.6300 -3.3189 N 0 0 0 0 0 0 4.9902 4.5979 -2.4615 C 0 0 0 0 0 0 4.4628 4.3872 -1.3739 O 0 0 0 0 0 0 5.2574 5.8184 -2.9532 N 0 0 0 0 0 0 4.9708 7.0877 -2.3793 C 0 0 0 0 0 0 5.7272 8.1897 -2.8301 C 0 0 0 0 0 0 5.4861 9.4828 -2.3252 C 0 0 0 0 0 0 4.4723 9.7009 -1.3628 C 0 0 0 0 0 0 3.7055 8.5986 -0.9245 C 0 0 0 0 0 0 3.9472 7.3054 -1.4271 C 0 0 0 0 0 0 4.1855 11.0547 -0.8055 C 0 0 0 0 0 0 3.2816 11.2819 -0.0034 O 0 0 0 0 0 0 5.0673 12.2124 -1.2607 C 0 0 0 0 0 0 5.9824 1.9710 -5.9704 H 0 0 0 0 0 0 4.8751 0.6092 -6.0673 H 0 0 0 0 0 0 4.2509 2.2203 -5.7492 H 0 0 0 0 0 0 5.3694 -2.0830 -2.0968 H 0 0 0 0 0 0 2.4162 -2.1670 -0.7198 H 0 0 0 0 0 0 0.1873 -1.0435 -0.5232 H 0 0 0 0 0 0 0.0136 1.1720 0.6023 H 0 0 0 0 0 0 2.0494 2.2625 1.5352 H 0 0 0 0 0 0 4.2655 1.1314 1.3436 H 0 0 0 0 0 0 5.6260 3.9128 -4.2425 H 0 0 0 0 0 0 5.7861 5.8511 -3.8059 H 0 0 0 0 0 0 6.5088 8.0536 -3.5632 H 0 0 0 0 0 0 6.0927 10.2974 -2.6915 H 0 0 0 0 0 0 2.9209 8.7394 -0.1936 H 0 0 0 0 0 0 3.3288 6.4950 -1.0692 H 0 0 0 0 0 0 6.1112 12.0106 -1.0230 H 0 0 0 0 0 0 4.9668 12.3667 -2.3344 H 0 0 0 0 0 0 4.7708 13.1297 -0.7525 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02117747 > -31.8466 > 6.96346e-05 > 1 > ZINC02117747-135 $$$$ ZINC02124510 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 6.2833 8.2043 -1.5757 C 0 0 0 0 0 0 5.6544 8.4364 -0.1906 C 0 0 2 0 0 0 6.2651 7.9562 0.5762 H 0 0 0 0 0 0 4.2373 7.8631 -0.1247 C 0 0 0 0 0 0 3.2983 8.6523 -0.0535 O 0 0 0 0 0 0 4.0819 6.5355 -0.1433 N 0 0 0 0 0 0 2.7807 5.8785 -0.0921 C 0 0 0 0 0 0 2.9429 4.3529 -0.1443 C 0 0 0 0 0 0 1.5966 3.6162 -0.1000 C 0 0 0 0 0 0 1.7666 2.0907 -0.1556 C 0 0 0 0 0 0 0.4217 1.3409 -0.1223 C 0 0 0 0 0 0 0.5717 -0.1808 -0.1894 C 0 0 0 0 0 0 1.6774 -0.7231 -0.2294 O 0 0 0 0 0 0 -0.6247 -0.8045 -0.2007 O 0 0 0 0 0 0 -0.6985 -2.1759 -0.2562 C 0 0 0 0 0 0 -1.3547 -2.7794 -1.3478 C 0 0 0 0 0 0 -1.4701 -4.1812 -1.4209 C 0 0 0 0 0 0 -0.9377 -4.9923 -0.3941 C 0 0 0 0 0 0 -0.2925 -4.3933 0.7090 C 0 0 0 0 0 0 -0.1805 -2.9904 0.7768 C 0 0 0 0 0 0 0.2363 -5.1476 1.7273 O 0 0 0 0 0 0 0.1238 -6.5151 1.6767 C 0 0 0 0 0 0 -0.4906 -7.2242 0.7024 C 0 0 0 0 0 0 -1.0479 -6.4708 -0.4507 C 0 0 0 0 0 0 -1.5781 -7.0344 -1.4099 O 0 0 0 0 0 0 -0.4826 -8.7052 0.7578 C 0 0 0 0 0 0 -1.6525 -9.4432 0.4625 C 0 0 0 0 0 0 -1.6456 -10.8498 0.5411 C 0 0 0 0 0 0 -0.4743 -11.5297 0.9215 C 0 0 0 0 0 0 0.6917 -10.8033 1.2250 C 0 0 0 0 0 0 0.6890 -9.3964 1.1473 C 0 0 0 0 0 0 -0.4691 -12.8804 0.9982 F 0 0 0 0 0 0 6.4497 10.3535 0.0176 H 0 0 0 0 0 0 4.8656 10.2571 -0.5097 H 0 0 0 0 0 0 5.6853 8.6468 -2.3750 H 0 0 0 0 0 0 7.2882 8.6240 -1.6390 H 0 0 0 0 0 0 6.3721 7.1389 -1.7961 H 0 0 0 0 0 0 4.8890 5.9321 -0.2142 H 0 0 0 0 0 0 2.1664 6.2189 -0.9286 H 0 0 0 0 0 0 2.2588 6.1696 0.8221 H 0 0 0 0 0 0 3.5592 4.0183 0.6919 H 0 0 0 0 0 0 3.4728 4.0697 -1.0553 H 0 0 0 0 0 0 0.9738 3.9415 -0.9350 H 0 0 0 0 0 0 1.0590 3.8881 0.8098 H 0 0 0 0 0 0 2.3844 1.7604 0.6814 H 0 0 0 0 0 0 2.3090 1.8161 -1.0622 H 0 0 0 0 0 0 -0.2024 1.6557 -0.9587 H 0 0 0 0 0 0 -0.1221 1.5874 0.7896 H 0 0 0 0 0 0 -1.7689 -2.1666 -2.1354 H 0 0 0 0 0 0 -1.9697 -4.6342 -2.2663 H 0 0 0 0 0 0 0.3144 -2.5402 1.6247 H 0 0 0 0 0 0 0.5872 -6.9715 2.5389 H 0 0 0 0 0 0 -2.5624 -8.9383 0.1704 H 0 0 0 0 0 0 -2.5384 -11.4118 0.3097 H 0 0 0 0 0 0 1.5875 -11.3317 1.5158 H 0 0 0 0 0 0 1.5969 -8.8581 1.3775 H 0 0 0 0 0 0 5.5676 9.8768 0.1130 N 0 3 0 0 0 0 5.1922 9.9755 1.0458 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 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 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 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 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 49 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 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 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 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 33 57 1 0 0 0 34 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02124510 > 2_R_57_4_1_3 > 2.09179 > 9.83905e-05 > 1 > 2_R_57_4_1_3 > 2_R_57_4_1_3 > ZINC02124510-136 $$$$ ZINC02127290 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.1828 1.8610 -3.8348 C 0 0 0 0 0 0 -1.2751 2.8033 -3.3140 C 0 0 0 0 0 0 -0.5228 2.4966 -2.1634 C 0 0 0 0 0 0 -0.6756 1.2447 -1.5312 C 0 0 0 0 0 0 -1.5871 0.3033 -2.0540 C 0 0 0 0 0 0 -2.3388 0.6114 -3.2045 C 0 0 0 0 0 0 0.1272 0.9165 -0.2897 C 0 0 0 0 0 0 -0.6215 1.3262 0.9891 C 0 0 0 0 0 0 0.1481 1.0112 2.1970 N 0 0 0 0 0 0 1.0035 1.8514 2.7869 C 0 0 0 0 0 0 1.2526 2.9962 2.4279 O 0 0 0 0 0 0 1.6739 1.2073 4.0067 C 0 0 1 0 0 0 2.7236 1.0436 3.7560 H 0 0 0 0 0 0 1.5452 1.9038 5.3970 C 0 0 1 0 0 0 2.5458 1.9426 5.8314 H 0 0 0 0 0 0 0.1339 -0.0605 5.4390 C 0 0 1 0 0 0 0.9261 -0.1264 4.1088 C 0 0 1 0 0 0 1.6284 -0.9620 4.0792 H 0 0 0 0 0 0 0.0668 -0.1475 2.8547 C 0 0 0 0 0 0 -0.6131 -1.1199 2.5473 O 0 0 0 0 0 0 -1.3823 0.0597 5.4156 C 0 0 0 0 0 0 -2.1904 1.0848 4.8823 C 0 0 0 0 0 0 -3.5921 0.9502 4.9966 C 0 0 0 0 0 0 -4.1622 -0.1780 5.6355 C 0 0 0 0 0 0 -3.3426 -1.1926 6.1769 C 0 0 0 0 0 0 -1.9529 -1.0396 6.0498 C 0 0 0 0 0 0 -0.9404 -1.8777 6.5206 N 0 0 0 0 0 0 0.2568 -1.3492 6.2570 C 0 0 0 0 0 0 1.3335 -1.7167 6.7126 O 0 0 0 0 0 0 0.9916 3.3599 5.4248 C 0 0 0 0 0 0 1.0022 4.0851 6.7941 C 0 0 0 0 0 0 -0.1953 3.7526 7.6893 C 0 0 0 0 0 0 -0.6474 2.6109 7.7061 O 0 0 0 0 0 0 -0.7183 4.7153 8.4329 N 0 0 0 0 0 0 -2.7584 2.0961 -4.7187 H 0 0 0 0 0 0 -1.1556 3.7615 -3.7991 H 0 0 0 0 0 0 0.1703 3.2270 -1.7713 H 0 0 0 0 0 0 -1.7148 -0.6580 -1.5771 H 0 0 0 0 0 0 -3.0349 -0.1113 -3.6055 H 0 0 0 0 0 0 0.3410 -0.1536 -0.2827 H 0 0 0 0 0 0 1.0911 1.4246 -0.3491 H 0 0 0 0 0 0 -0.8463 2.3943 0.9553 H 0 0 0 0 0 0 -1.5905 0.8233 1.0231 H 0 0 0 0 0 0 -1.7756 1.9503 4.3866 H 0 0 0 0 0 0 -4.2422 1.7130 4.5890 H 0 0 0 0 0 0 -5.2378 -0.2635 5.7098 H 0 0 0 0 0 0 -3.7804 -2.0506 6.6688 H 0 0 0 0 0 0 -1.1112 -2.7158 7.0610 H 0 0 0 0 0 0 1.6071 3.9682 4.7593 H 0 0 0 0 0 0 -0.0143 3.4053 5.0036 H 0 0 0 0 0 0 1.9278 3.8837 7.3351 H 0 0 0 0 0 0 0.9944 5.1610 6.6088 H 0 0 0 0 0 0 -0.3476 5.6550 8.4175 H 0 0 0 0 0 0 -1.5112 4.5026 9.0226 H 0 0 0 0 0 0 0.7613 0.9830 6.2494 N 0 3 0 0 0 0 0.0677 1.4788 6.8215 H 0 0 0 0 0 0 1.3752 0.4768 6.8790 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 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 55 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 55 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 44 1 0 0 0 23 24 1 0 0 0 23 45 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 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 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 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC02127290 > 12_R_10_14_17_13 > 14_R_55_12_30_15 > 16_R_55_28_21_17 > 17_S_19_16_12_18 > -48.177 > 0.000134262 > 1 > 12_R_10_14_17_13 > 14_R_55_12_30_15 > 16_R_55_28_21_17 > 17_S_19_16_12_18 > 12_R_10_14_17_13 > 14_R_55_12_30_15 > 16_R_55_28_21_17 > 17_S_19_16_12_18 > ZINC02127290-137 $$$$ ZINC02128933 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 6.7897 -1.5903 2.2861 C 0 0 0 0 0 0 6.4290 -1.0269 1.0306 O 0 0 0 0 0 0 7.3345 -0.1433 0.4768 C 0 0 0 0 0 0 8.1578 0.6917 1.2723 C 0 0 0 0 0 0 9.0540 1.5967 0.6742 C 0 0 0 0 0 0 9.1375 1.6827 -0.7261 C 0 0 0 0 0 0 8.3225 0.8635 -1.5271 C 0 0 0 0 0 0 7.4198 -0.0456 -0.9355 C 0 0 0 0 0 0 6.5615 -0.9274 -1.8369 C 0 0 0 0 0 0 5.1165 -0.7725 -1.6273 N 0 0 0 0 0 0 4.3371 -1.7611 -1.1818 C 0 0 0 0 0 0 4.6617 -2.9326 -1.0204 O 0 0 0 0 0 0 2.9380 -1.2564 -0.8284 C 0 0 1 0 0 0 2.2237 -1.7169 -1.5130 H 0 0 0 0 0 0 2.4935 -1.4166 0.6487 C 0 0 1 0 0 0 1.4031 -1.3829 0.6402 H 0 0 0 0 0 0 2.8445 0.9133 0.3473 C 0 0 2 0 0 0 3.0635 0.2608 -1.0516 C 0 0 1 0 0 0 2.3516 0.6283 -1.7918 H 0 0 0 0 0 0 4.4740 0.4009 -1.6183 C 0 0 0 0 0 0 4.9054 1.4806 -2.0079 O 0 0 0 0 0 0 1.5559 1.7052 0.4512 C 0 0 0 0 0 0 0.2367 1.2987 0.1683 C 0 0 0 0 0 0 -0.7973 2.2486 0.3289 C 0 0 0 0 0 0 -0.5095 3.5688 0.7539 C 0 0 0 0 0 0 0.8183 3.9676 1.0233 C 0 0 0 0 0 0 1.8293 3.0078 0.8575 C 0 0 0 0 0 0 3.2027 3.1506 1.0593 N 0 0 0 0 0 0 3.8235 1.9854 0.8641 C 0 0 0 0 0 0 4.9453 1.7017 1.2610 O 0 0 0 0 0 0 2.8856 -2.7105 1.4114 C 0 0 0 0 0 0 2.0153 -3.0720 2.6431 C 0 0 0 0 0 0 2.1591 -2.1416 3.8521 C 0 0 0 0 0 0 2.1639 -0.9227 3.7025 O 0 0 0 0 0 0 2.2781 -2.6861 5.0537 N 0 0 0 0 0 0 6.6097 -0.8880 3.1007 H 0 0 0 0 0 0 6.1871 -2.4779 2.4757 H 0 0 0 0 0 0 7.8365 -1.8994 2.3059 H 0 0 0 0 0 0 8.1093 0.6659 2.3498 H 0 0 0 0 0 0 9.6764 2.2295 1.2905 H 0 0 0 0 0 0 9.8252 2.3781 -1.1865 H 0 0 0 0 0 0 8.3944 0.9421 -2.6025 H 0 0 0 0 0 0 6.8841 -1.9599 -1.6894 H 0 0 0 0 0 0 6.7752 -0.7014 -2.8826 H 0 0 0 0 0 0 0.0002 0.3010 -0.1719 H 0 0 0 0 0 0 -1.8222 1.9716 0.1198 H 0 0 0 0 0 0 -1.3147 4.2820 0.8673 H 0 0 0 0 0 0 1.0372 4.9780 1.3413 H 0 0 0 0 0 0 3.6340 3.9856 1.4334 H 0 0 0 0 0 0 2.7891 -3.5513 0.7218 H 0 0 0 0 0 0 3.9398 -2.6939 1.6917 H 0 0 0 0 0 0 0.9619 -3.1035 2.3607 H 0 0 0 0 0 0 2.2658 -4.0884 2.9523 H 0 0 0 0 0 0 2.2594 -3.6879 5.1813 H 0 0 0 0 0 0 2.3519 -2.0813 5.8598 H 0 0 0 0 0 0 2.9479 -0.1826 1.3142 N 0 3 0 0 0 0 3.9354 -0.2266 1.5501 H 0 0 0 0 0 0 2.4502 -0.0124 2.1885 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 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 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 31 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 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 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 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 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02128933 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > -64.4182 > 9.03484e-05 > 1 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > ZINC02128933-138 $$$$ ZINC02128934 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.0266 2.0245 2.4317 C 0 0 0 0 0 0 -4.5266 1.7004 1.1392 O 0 0 0 0 0 0 -4.9174 0.4874 0.6109 C 0 0 0 0 0 0 -5.2407 -0.6274 1.4242 C 0 0 0 0 0 0 -5.5857 -1.8619 0.8436 C 0 0 0 0 0 0 -5.6103 -1.9994 -0.5549 C 0 0 0 0 0 0 -5.2936 -0.9000 -1.3724 C 0 0 0 0 0 0 -4.9467 0.3414 -0.7986 C 0 0 0 0 0 0 -4.6284 1.5203 -1.7139 C 0 0 0 0 0 0 -3.2593 2.0370 -1.5817 N 0 0 0 0 0 0 -2.9862 3.2872 -1.2032 C 0 0 0 0 0 0 -3.7937 4.2005 -1.0675 O 0 0 0 0 0 0 -1.4972 3.4731 -0.9064 C 0 0 1 0 0 0 -1.1002 4.2184 -1.5979 H 0 0 0 0 0 0 -1.1208 3.8143 0.5654 C 0 0 1 0 0 0 -0.2128 4.4184 0.5122 H 0 0 0 0 0 0 -0.2718 1.6104 0.1505 C 0 0 1 0 0 0 -0.9260 2.0723 -1.1827 C 0 0 1 0 0 0 -0.2194 2.0794 -2.0152 H 0 0 0 0 0 0 -2.1534 1.2876 -1.6241 C 0 0 0 0 0 0 -2.0789 0.1180 -1.9836 O 0 0 0 0 0 0 -0.3338 0.1528 0.5894 C 0 0 0 0 0 0 -1.4530 -0.6212 0.9537 C 0 0 0 0 0 0 -1.2451 -1.9613 1.3475 C 0 0 0 0 0 0 0.0604 -2.5067 1.3929 C 0 0 0 0 0 0 1.1808 -1.7192 1.0500 C 0 0 0 0 0 0 0.9447 -0.3921 0.6562 C 0 0 0 0 0 0 1.8763 0.5845 0.3170 N 0 0 0 0 0 0 1.2627 1.7419 0.0668 C 0 0 0 0 0 0 1.8188 2.8188 -0.1136 O 0 0 0 0 0 0 -2.1452 4.6309 1.4026 C 0 0 0 0 0 0 -1.6985 5.0555 2.8221 C 0 0 0 0 0 0 -1.9314 3.9807 3.8892 C 0 0 0 0 0 0 -1.8450 2.7911 3.5958 O 0 0 0 0 0 0 -2.2213 4.3686 5.1217 N 0 0 0 0 0 0 -4.9003 3.0905 2.6177 H 0 0 0 0 0 0 -6.0920 1.8050 2.5207 H 0 0 0 0 0 0 -4.4842 1.4886 3.2113 H 0 0 0 0 0 0 -5.2211 -0.5649 2.5016 H 0 0 0 0 0 0 -5.8325 -2.7064 1.4713 H 0 0 0 0 0 0 -5.8758 -2.9472 -1.0023 H 0 0 0 0 0 0 -5.3174 -1.0188 -2.4464 H 0 0 0 0 0 0 -5.3728 2.2951 -1.5197 H 0 0 0 0 0 0 -4.7784 1.2279 -2.7542 H 0 0 0 0 0 0 -2.4555 -0.2279 0.9176 H 0 0 0 0 0 0 -2.0929 -2.5806 1.6090 H 0 0 0 0 0 0 0.1999 -3.5361 1.6937 H 0 0 0 0 0 0 2.1789 -2.1334 1.0950 H 0 0 0 0 0 0 2.8767 0.4342 0.3219 H 0 0 0 0 0 0 -2.3809 5.5428 0.8499 H 0 0 0 0 0 0 -3.0942 4.0987 1.4806 H 0 0 0 0 0 0 -0.6518 5.3628 2.8292 H 0 0 0 0 0 0 -2.2725 5.9390 3.1080 H 0 0 0 0 0 0 -2.2993 5.3470 5.3610 H 0 0 0 0 0 0 -2.3802 3.6672 5.8316 H 0 0 0 0 0 0 -0.7287 2.5342 1.1959 N 0 3 0 0 0 0 -1.5078 2.1418 1.7156 H 0 0 0 0 0 0 0.0206 2.6765 1.8596 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 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 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 31 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 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 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 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 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02128934 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > -60.0634 > 6.37426e-05 > 1 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_R_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > ZINC02128934-139 $$$$ ZINC02128935 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.7639 1.3516 1.7589 C 0 0 0 0 0 0 0.5015 1.1623 1.1347 O 0 0 0 0 0 0 0.0953 2.0978 0.2040 C 0 0 0 0 0 0 0.7255 3.3563 0.0341 C 0 0 0 0 0 0 0.2545 4.2687 -0.9288 C 0 0 0 0 0 0 -0.8503 3.9383 -1.7330 C 0 0 0 0 0 0 -1.4851 2.6937 -1.5730 C 0 0 0 0 0 0 -1.0201 1.7756 -0.6078 C 0 0 0 0 0 0 -1.7144 0.4257 -0.4605 C 0 0 0 0 0 0 -2.2821 0.1415 0.8683 N 0 0 0 0 0 0 -2.8113 1.0332 1.7159 C 0 0 0 0 0 0 -3.1496 2.1864 1.4737 O 0 0 0 0 0 0 -3.0641 0.4115 3.0868 C 0 0 1 0 0 0 -2.3190 0.8180 3.7730 H 0 0 0 0 0 0 -4.5062 0.5790 3.6157 C 0 0 2 0 0 0 -5.0186 1.3878 3.0893 H 0 0 0 0 0 0 -4.2387 -1.7436 2.9682 C 0 0 2 0 0 0 -2.8398 -1.0760 2.8267 C 0 0 1 0 0 0 -2.1123 -1.4938 3.5235 H 0 0 0 0 0 0 -2.2453 -1.0757 1.4186 C 0 0 0 0 0 0 -1.8276 -2.1066 0.9005 O 0 0 0 0 0 0 -4.2777 -2.9173 3.9243 C 0 0 0 0 0 0 -3.8791 -2.9737 5.2738 C 0 0 0 0 0 0 -4.0055 -4.2081 5.9502 C 0 0 0 0 0 0 -4.5120 -5.3511 5.2842 C 0 0 0 0 0 0 -4.9007 -5.2840 3.9280 C 0 0 0 0 0 0 -4.7676 -4.0475 3.2765 C 0 0 0 0 0 0 -5.0817 -3.7242 1.9554 N 0 0 0 0 0 0 -4.8600 -2.4271 1.7345 C 0 0 0 0 0 0 -5.2559 -1.7743 0.7749 O 0 0 0 0 0 0 -4.5392 0.9071 5.1327 C 0 0 0 0 0 0 -5.9202 1.2802 5.7289 C 0 0 0 0 0 0 -6.8217 0.0834 6.0463 C 0 0 0 0 0 0 -6.7539 -0.9365 5.3654 O 0 0 0 0 0 0 -7.6675 0.1817 7.0603 N 0 0 0 0 0 0 2.0027 0.4758 2.3621 H 0 0 0 0 0 0 2.5610 1.4710 1.0234 H 0 0 0 0 0 0 1.7533 2.2162 2.4237 H 0 0 0 0 0 0 1.5735 3.6513 0.6325 H 0 0 0 0 0 0 0.7428 5.2248 -1.0511 H 0 0 0 0 0 0 -1.2099 4.6392 -2.4730 H 0 0 0 0 0 0 -2.3326 2.4505 -2.1972 H 0 0 0 0 0 0 -2.5169 0.3434 -1.1945 H 0 0 0 0 0 0 -0.9800 -0.3338 -0.7371 H 0 0 0 0 0 0 -3.4804 -2.1145 5.7924 H 0 0 0 0 0 0 -3.7082 -4.2878 6.9874 H 0 0 0 0 0 0 -4.5975 -6.2876 5.8185 H 0 0 0 0 0 0 -5.2823 -6.1592 3.4197 H 0 0 0 0 0 0 -5.5027 -4.3714 1.3015 H 0 0 0 0 0 0 -4.0925 0.1006 5.7155 H 0 0 0 0 0 0 -3.8880 1.7674 5.3008 H 0 0 0 0 0 0 -5.7533 1.8288 6.6577 H 0 0 0 0 0 0 -6.4523 1.9671 5.0688 H 0 0 0 0 0 0 -7.7281 1.0221 7.6176 H 0 0 0 0 0 0 -8.2654 -0.6039 7.2768 H 0 0 0 0 0 0 -5.2030 -0.6841 3.2926 N 0 3 0 0 0 0 -5.7565 -0.5777 2.4475 H 0 0 0 0 0 0 -5.8318 -0.9730 4.0504 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 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 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 31 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 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 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 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 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02128935 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > -63.5706 > 6.53789e-05 > 1 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_S_56_29_22_18 > 18_S_20_17_13_19 > ZINC02128935-140 $$$$ ZINC02128936 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 5.4626 5.3594 1.2219 C 0 0 0 0 0 0 6.1112 4.2213 0.6705 O 0 0 0 0 0 0 7.2874 4.4404 -0.0130 C 0 0 0 0 0 0 7.5594 5.6501 -0.6979 C 0 0 0 0 0 0 8.7546 5.8060 -1.4245 C 0 0 0 0 0 0 9.6885 4.7562 -1.4775 C 0 0 0 0 0 0 9.4302 3.5532 -0.7962 C 0 0 0 0 0 0 8.2361 3.3908 -0.0628 C 0 0 0 0 0 0 7.9902 2.0882 0.6920 C 0 0 0 0 0 0 6.8928 1.2789 0.1472 N 0 0 0 0 0 0 5.7465 1.0606 0.7995 C 0 0 0 0 0 0 5.4836 1.3777 1.9549 O 0 0 0 0 0 0 4.7064 0.3985 -0.1023 C 0 0 1 0 0 0 4.4017 -0.5669 0.3057 H 0 0 0 0 0 0 3.5053 1.3218 -0.4173 C 0 0 2 0 0 0 3.7721 2.3604 -0.2014 H 0 0 0 0 0 0 4.5926 0.9121 -2.5055 C 0 0 1 0 0 0 5.4671 0.2287 -1.4188 C 0 0 1 0 0 0 5.6340 -0.8306 -1.6261 H 0 0 0 0 0 0 6.8191 0.8601 -1.1209 C 0 0 0 0 0 0 7.7000 0.9262 -1.9711 O 0 0 0 0 0 0 5.1478 2.0681 -3.3180 C 0 0 0 0 0 0 5.5565 3.3436 -2.8840 C 0 0 0 0 0 0 6.0452 4.2487 -3.8520 C 0 0 0 0 0 0 6.1028 3.8850 -5.2196 C 0 0 0 0 0 0 5.6688 2.6107 -5.6470 C 0 0 0 0 0 0 5.1947 1.7256 -4.6656 C 0 0 0 0 0 0 4.6796 0.4390 -4.8303 N 0 0 0 0 0 0 4.2650 -0.0439 -3.6570 C 0 0 0 0 0 0 3.5695 -1.0367 -3.4812 O 0 0 0 0 0 0 2.2069 0.9848 0.3369 C 0 0 0 0 0 0 2.2900 1.1714 1.8662 C 0 0 0 0 0 0 0.9381 0.9563 2.5485 C 0 0 0 0 0 0 -0.0655 0.7221 1.8877 O 0 0 0 0 0 0 0.8904 1.0299 3.8709 N 0 0 0 0 0 0 4.9534 5.9396 0.4518 H 0 0 0 0 0 0 4.7101 5.0317 1.9393 H 0 0 0 0 0 0 6.1639 6.0054 1.7530 H 0 0 0 0 0 0 6.8604 6.4724 -0.6882 H 0 0 0 0 0 0 8.9571 6.7323 -1.9431 H 0 0 0 0 0 0 10.6068 4.8750 -2.0355 H 0 0 0 0 0 0 10.1569 2.7544 -0.8416 H 0 0 0 0 0 0 7.8223 2.3365 1.7420 H 0 0 0 0 0 0 8.8983 1.4835 0.6804 H 0 0 0 0 0 0 5.5250 3.6324 -1.8443 H 0 0 0 0 0 0 6.3914 5.2273 -3.5466 H 0 0 0 0 0 0 6.4856 4.5907 -5.9445 H 0 0 0 0 0 0 5.7074 2.3379 -6.6930 H 0 0 0 0 0 0 4.5612 -0.0083 -5.7305 H 0 0 0 0 0 0 1.8975 -0.0409 0.1234 H 0 0 0 0 0 0 1.4046 1.6232 -0.0409 H 0 0 0 0 0 0 2.6420 2.1754 2.1081 H 0 0 0 0 0 0 3.0031 0.4685 2.2981 H 0 0 0 0 0 0 -0.0045 0.8847 4.3159 H 0 0 0 0 0 0 1.7126 1.2193 4.4226 H 0 0 0 0 0 0 3.3074 1.2364 -1.8776 N 0 3 0 0 0 0 2.8987 2.0636 -2.2892 H 0 0 0 0 0 0 2.7268 0.4322 -2.0999 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 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 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 31 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 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 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 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 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02128936 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > -45.5351 > 4.76744e-05 > 1 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_S_56_13_31_16 > 17_R_56_29_22_18 > 18_S_20_17_13_19 > ZINC02128936-141 $$$$ ZINC02129008 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.5643 3.2915 -6.9374 C 0 0 0 0 0 0 -3.7460 3.0191 -5.4317 C 0 0 0 0 0 0 -4.8458 3.9574 -4.8873 C 0 0 0 0 0 0 -4.0176 1.5134 -5.1428 C 0 0 1 0 0 0 -4.7129 1.0836 -5.8653 H 0 0 0 0 0 0 -2.7812 0.6547 -5.0705 C 0 0 0 0 0 0 -2.5523 -0.3495 -4.2139 N 0 0 0 0 0 0 -1.2471 -0.7223 -4.4214 N 0 0 0 0 0 0 -0.7941 0.0696 -5.3984 C 0 0 0 0 0 0 -1.7405 0.9007 -5.8993 O 0 0 0 0 0 0 0.8638 0.3653 -5.8813 S 0 0 0 0 0 0 1.5063 0.8205 -4.2290 C 0 0 0 0 0 0 0.6104 1.7904 -3.4228 C 0 0 0 0 0 0 -0.1105 2.5597 -4.0616 O 0 0 0 0 0 0 0.5714 1.6878 -2.0644 N 0 0 0 0 0 0 1.6518 1.0190 -1.3121 C 0 0 0 0 0 0 1.0915 -0.1729 -0.5668 C 0 0 0 0 0 0 -0.2153 -0.2753 -0.2382 C 0 0 0 0 0 0 -0.3938 -1.5390 0.4632 C 0 0 0 0 0 0 -1.4909 -2.2131 1.0495 C 0 0 0 0 0 0 -1.3268 -3.4671 1.6741 C 0 0 0 0 0 0 -0.0571 -4.0757 1.7258 C 0 0 0 0 0 0 1.0541 -3.4305 1.1524 C 0 0 0 0 0 0 0.8768 -2.1812 0.5329 C 0 0 0 0 0 0 1.7339 -1.3071 -0.1050 N 0 0 0 0 0 0 2.7268 -1.4678 -0.2103 H 0 0 0 0 0 0 -1.2054 0.7893 -0.6024 C 0 0 0 0 0 0 -0.5577 2.0896 -1.1649 C 0 0 2 0 0 0 -0.1111 2.6229 -0.3236 H 0 0 0 0 0 0 -1.6547 3.0060 -1.7585 C 0 0 0 0 0 0 -2.7377 2.6122 -2.2170 O 0 0 0 0 0 0 -1.2466 4.2792 -1.7413 O 0 0 0 0 0 0 -2.0626 5.2941 -2.2972 C 0 0 0 0 0 0 -3.9063 1.8001 -3.1412 H 0 0 0 0 0 0 -5.4803 1.6920 -3.6814 H 0 0 0 0 0 0 -4.4651 3.0542 -7.5052 H 0 0 0 0 0 0 -3.3320 4.3417 -7.1218 H 0 0 0 0 0 0 -2.7445 2.7157 -7.3674 H 0 0 0 0 0 0 -2.8163 3.3017 -4.9318 H 0 0 0 0 0 0 -4.9062 3.9487 -3.7985 H 0 0 0 0 0 0 -4.6403 4.9924 -5.1671 H 0 0 0 0 0 0 -5.8288 3.7094 -5.2908 H 0 0 0 0 0 0 2.5030 1.2472 -4.3374 H 0 0 0 0 0 0 1.6041 -0.1247 -3.6947 H 0 0 0 0 0 0 2.5199 0.7246 -1.9003 H 0 0 0 0 0 0 2.0420 1.7213 -0.5737 H 0 0 0 0 0 0 -2.4691 -1.7585 1.0211 H 0 0 0 0 0 0 -2.1775 -3.9643 2.1180 H 0 0 0 0 0 0 0.0645 -5.0357 2.2066 H 0 0 0 0 0 0 2.0292 -3.8933 1.1917 H 0 0 0 0 0 0 -1.8721 0.3367 -1.3369 H 0 0 0 0 0 0 -1.8093 1.0197 0.2759 H 0 0 0 0 0 0 -2.2118 5.1293 -3.3648 H 0 0 0 0 0 0 -3.0362 5.3266 -1.8067 H 0 0 0 0 0 0 -1.5843 6.2652 -2.1682 H 0 0 0 0 0 0 -4.5487 1.3267 -3.7797 N 0 3 0 0 0 0 -4.4964 0.3382 -3.5675 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 56 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 9 11 1 0 0 0 11 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 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 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 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 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 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 35 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02129008 > 4_S_56_6_2_5 > 28_R_15_30_27_29 > -46.6666 > 0.000126294 > 1 > 4_S_56_6_2_5 > 28_R_15_30_27_29 > 4_S_56_6_2_5 > 28_R_15_30_27_29 > ZINC02129008-142 $$$$ ZINC02129134 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.4933 3.8154 1.7161 C 0 0 0 0 0 0 6.7343 2.5761 1.2839 C 0 0 0 0 0 0 7.4002 1.4857 0.6786 C 0 0 0 0 0 0 6.6818 0.3365 0.2682 C 0 0 0 0 0 0 5.2844 0.2501 0.4582 C 0 0 0 0 0 0 4.6341 1.3363 1.0750 C 0 0 0 0 0 0 5.3452 2.4672 1.4639 C 0 0 0 0 0 0 4.4671 3.3922 2.0307 N 0 0 0 0 0 0 3.2321 2.8901 2.0766 C 0 0 0 0 0 0 2.3109 3.2944 2.7755 O 0 0 0 0 0 0 3.1624 1.5161 1.3832 C 0 0 1 0 0 0 2.2326 1.3342 0.1509 C 0 0 1 0 0 0 2.8016 1.2165 -0.7724 H 0 0 0 0 0 0 1.3776 0.1015 0.4478 C 0 0 1 0 0 0 1.4844 -0.6624 -0.3243 H 0 0 0 0 0 0 1.7714 -0.4130 1.8527 C 0 0 1 0 0 0 0.8983 -0.4640 2.5089 H 0 0 0 0 0 0 2.3926 -1.8413 1.8167 C 0 0 0 0 0 0 3.1030 -2.2558 3.1108 C 0 0 0 0 0 0 3.7603 -1.4223 3.7266 O 0 0 0 0 0 0 2.9924 -3.5066 3.5334 N 0 0 0 0 0 0 -0.0440 0.6458 0.3976 C 0 0 0 0 0 0 -0.9968 -0.0924 0.6183 O 0 0 0 0 0 0 -0.0592 1.9556 0.1131 N 0 0 0 0 0 0 1.1808 2.4207 -0.0713 C 0 0 0 0 0 0 1.4953 3.5662 -0.3780 O 0 0 0 0 0 0 -1.2283 2.8526 0.1431 C 0 0 0 0 0 0 -2.3461 2.4713 1.1086 C 0 0 0 0 0 0 -3.6370 2.2115 0.6014 C 0 0 0 0 0 0 -4.6875 1.8686 1.4713 C 0 0 0 0 0 0 -4.4516 1.7845 2.8545 C 0 0 0 0 0 0 -3.1673 2.0448 3.3680 C 0 0 0 0 0 0 -2.1019 2.3964 2.5025 C 0 0 0 0 0 0 -0.8245 2.6486 2.9597 O 0 0 0 0 0 0 -0.7189 3.1766 4.2770 C 0 0 0 0 0 0 7.0980 4.6999 1.2156 H 0 0 0 0 0 0 7.4097 3.9598 2.7936 H 0 0 0 0 0 0 8.5529 3.7374 1.4691 H 0 0 0 0 0 0 8.4692 1.5257 0.5175 H 0 0 0 0 0 0 7.2142 -0.4796 -0.2019 H 0 0 0 0 0 0 4.7515 -0.6266 0.1231 H 0 0 0 0 0 0 4.7651 4.2604 2.4549 H 0 0 0 0 0 0 1.6119 -2.5663 1.5776 H 0 0 0 0 0 0 3.1264 -1.9208 1.0148 H 0 0 0 0 0 0 2.4582 -4.2006 3.0299 H 0 0 0 0 0 0 3.4737 -3.7722 4.3827 H 0 0 0 0 0 0 -0.9259 3.8681 0.4080 H 0 0 0 0 0 0 -1.6264 2.9185 -0.8702 H 0 0 0 0 0 0 -3.8315 2.2713 -0.4597 H 0 0 0 0 0 0 -5.6741 1.6693 1.0771 H 0 0 0 0 0 0 -5.2580 1.5185 3.5228 H 0 0 0 0 0 0 -3.0226 1.9615 4.4341 H 0 0 0 0 0 0 -1.4393 3.9782 4.4495 H 0 0 0 0 0 0 -0.8636 2.3994 5.0279 H 0 0 0 0 0 0 0.2740 3.5978 4.4283 H 0 0 0 0 0 0 2.6672 0.6172 2.4315 N 0 3 0 0 0 0 2.1466 1.2301 3.0546 H 0 0 0 0 0 0 3.4180 0.1903 2.9745 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 11 1 0 0 0 6 7 1 0 0 0 7 8 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 56 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 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 56 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 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 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02129134 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_R_56_14_18_17 > -60.7298 > 6.3168e-05 > 1 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_R_56_14_18_17 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_R_56_14_18_17 > ZINC02129134-143 $$$$ ZINC02129135 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.8778 10.0063 -3.6580 C 0 0 0 0 0 0 0.6838 8.6180 -3.0801 C 0 0 0 0 0 0 1.5053 8.1424 -2.0329 C 0 0 0 0 0 0 1.3229 6.8416 -1.5050 C 0 0 0 0 0 0 0.3139 5.9908 -2.0085 C 0 0 0 0 0 0 -0.5139 6.4817 -3.0402 C 0 0 0 0 0 0 -0.3156 7.7561 -3.5618 C 0 0 0 0 0 0 -1.2169 7.9706 -4.6034 N 0 0 0 0 0 0 -1.9660 6.8849 -4.8017 C 0 0 0 0 0 0 -2.7417 6.7031 -5.7319 O 0 0 0 0 0 0 -1.6443 5.7815 -3.7797 C 0 0 2 0 0 0 -2.9297 5.3294 -3.0158 C 0 0 1 0 0 0 -3.7988 5.9492 -3.2462 H 0 0 0 0 0 0 -3.1592 3.8692 -3.4178 C 0 0 1 0 0 0 -4.2031 3.6784 -3.6741 H 0 0 0 0 0 0 -2.2317 3.6224 -4.6311 C 0 0 2 0 0 0 -2.8137 3.9196 -5.5071 H 0 0 0 0 0 0 -1.7357 2.1755 -4.9162 C 0 0 0 0 0 0 -0.9012 2.0746 -6.1972 C 0 0 0 0 0 0 -0.2611 3.0507 -6.5753 O 0 0 0 0 0 0 -0.8860 0.9288 -6.8626 N 0 0 0 0 0 0 -2.8542 3.1269 -2.1168 C 0 0 0 0 0 0 -2.7250 1.9080 -2.0789 O 0 0 0 0 0 0 -2.7264 3.9711 -1.0899 N 0 0 0 0 0 0 -2.7888 5.2442 -1.5034 C 0 0 0 0 0 0 -2.6898 6.2537 -0.8156 O 0 0 0 0 0 0 -2.6793 3.5112 0.3090 C 0 0 0 0 0 0 -3.5402 4.3015 1.2886 C 0 0 0 0 0 0 -2.9348 4.9132 2.4068 C 0 0 0 0 0 0 -3.7124 5.6382 3.3274 C 0 0 0 0 0 0 -5.1001 5.7520 3.1341 C 0 0 0 0 0 0 -5.7112 5.1415 2.0228 C 0 0 0 0 0 0 -4.9389 4.4067 1.0881 C 0 0 0 0 0 0 -5.4744 3.7902 -0.0256 O 0 0 0 0 0 0 -6.8894 3.6976 -0.1192 C 0 0 0 0 0 0 -0.0373 10.5914 -3.5613 H 0 0 0 0 0 0 1.6733 10.5433 -3.1396 H 0 0 0 0 0 0 1.1440 9.9492 -4.7138 H 0 0 0 0 0 0 2.2833 8.7734 -1.6248 H 0 0 0 0 0 0 1.9625 6.5032 -0.7006 H 0 0 0 0 0 0 0.1876 5.0058 -1.5820 H 0 0 0 0 0 0 -1.2454 8.8175 -5.1556 H 0 0 0 0 0 0 -1.1191 1.7988 -4.0988 H 0 0 0 0 0 0 -2.5933 1.5040 -4.9919 H 0 0 0 0 0 0 -1.4025 0.1196 -6.5482 H 0 0 0 0 0 0 -0.3314 0.8689 -7.7062 H 0 0 0 0 0 0 -1.6397 3.5329 0.6371 H 0 0 0 0 0 0 -2.9946 2.4687 0.3900 H 0 0 0 0 0 0 -1.8696 4.8337 2.5668 H 0 0 0 0 0 0 -3.2452 6.1071 4.1819 H 0 0 0 0 0 0 -5.6983 6.3095 3.8406 H 0 0 0 0 0 0 -6.7783 5.2572 1.9117 H 0 0 0 0 0 0 -7.1547 3.0952 -0.9879 H 0 0 0 0 0 0 -7.3184 3.2133 0.7594 H 0 0 0 0 0 0 -7.3449 4.6801 -0.2488 H 0 0 0 0 0 0 -1.1443 4.6224 -4.5334 N 0 3 0 0 0 0 -0.3329 4.2437 -4.0694 H 0 0 0 0 0 0 -0.8655 4.9030 -5.4699 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 11 1 0 0 0 6 7 1 0 0 0 7 8 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 56 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 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 56 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 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 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02129135 > 11_S_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > -52.1131 > 6.3876e-05 > 1 > 11_S_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > 11_S_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > ZINC02129135-144 $$$$ ZINC02129136 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.5855 5.3017 -0.7779 C 0 0 0 0 0 0 0.4320 3.8098 -0.5551 C 0 0 0 0 0 0 1.5624 2.9692 -0.4344 C 0 0 0 0 0 0 1.4101 1.5751 -0.2370 C 0 0 0 0 0 0 0.1260 0.9918 -0.1515 C 0 0 0 0 0 0 -0.9923 1.8415 -0.2603 C 0 0 0 0 0 0 -0.8345 3.2084 -0.4660 C 0 0 0 0 0 0 -2.0911 3.8104 -0.5513 N 0 0 0 0 0 0 -3.0541 2.9069 -0.3602 C 0 0 0 0 0 0 -4.2237 3.1452 -0.0875 O 0 0 0 0 0 0 -2.4650 1.4890 -0.2225 C 0 0 1 0 0 0 -2.8695 0.3819 -1.2409 C 0 0 1 0 0 0 -2.0958 0.2081 -1.9902 H 0 0 0 0 0 0 -3.1622 -0.8707 -0.3991 C 0 0 1 0 0 0 -2.5580 -1.7269 -0.7037 H 0 0 0 0 0 0 -2.8833 -0.4641 1.0732 C 0 0 2 0 0 0 -1.8471 -0.7411 1.2757 H 0 0 0 0 0 0 -3.7330 -1.1124 2.2062 C 0 0 0 0 0 0 -3.3183 -0.6485 3.6060 C 0 0 0 0 0 0 -2.7265 0.4188 3.7387 O 0 0 0 0 0 0 -3.6206 -1.4134 4.6447 N 0 0 0 0 0 0 -4.6227 -1.1624 -0.7250 C 0 0 0 0 0 0 -5.1947 -2.1327 -0.2409 O 0 0 0 0 0 0 -5.1371 -0.2370 -1.5441 N 0 0 0 0 0 0 -4.1988 0.6194 -1.9559 C 0 0 0 0 0 0 -4.3396 1.5182 -2.7783 O 0 0 0 0 0 0 -6.5662 -0.0189 -1.8217 C 0 0 0 0 0 0 -7.5336 -0.3948 -0.6996 C 0 0 0 0 0 0 -8.5862 -1.2888 -0.9909 C 0 0 0 0 0 0 -9.5060 -1.6603 0.0049 C 0 0 0 0 0 0 -9.3788 -1.1379 1.3025 C 0 0 0 0 0 0 -8.3355 -0.2430 1.6027 C 0 0 0 0 0 0 -7.4033 0.1475 0.6075 C 0 0 0 0 0 0 -6.3597 1.0157 0.8749 O 0 0 0 0 0 0 -6.5745 1.9482 1.9311 C 0 0 0 0 0 0 0.0947 5.6025 -1.7041 H 0 0 0 0 0 0 0.1424 5.8603 0.0469 H 0 0 0 0 0 0 1.6363 5.5857 -0.8493 H 0 0 0 0 0 0 2.5579 3.3874 -0.4996 H 0 0 0 0 0 0 2.2919 0.9531 -0.1578 H 0 0 0 0 0 0 0.0297 -0.0757 -0.0154 H 0 0 0 0 0 0 -2.2305 4.8088 -0.6317 H 0 0 0 0 0 0 -4.7933 -0.8807 2.0904 H 0 0 0 0 0 0 -3.6473 -2.1995 2.1512 H 0 0 0 0 0 0 -4.1188 -2.2859 4.5363 H 0 0 0 0 0 0 -3.3474 -1.1059 5.5684 H 0 0 0 0 0 0 -6.7578 1.0306 -2.0554 H 0 0 0 0 0 0 -6.8169 -0.5742 -2.7265 H 0 0 0 0 0 0 -8.6961 -1.7005 -1.9839 H 0 0 0 0 0 0 -10.3083 -2.3467 -0.2273 H 0 0 0 0 0 0 -10.0847 -1.4247 2.0690 H 0 0 0 0 0 0 -8.2735 0.1270 2.6142 H 0 0 0 0 0 0 -5.8253 2.7372 1.8954 H 0 0 0 0 0 0 -7.5515 2.4288 1.8519 H 0 0 0 0 0 0 -6.4903 1.4683 2.9067 H 0 0 0 0 0 0 -2.9162 1.0142 1.0895 N 0 3 0 0 0 0 -3.8671 1.3606 1.1825 H 0 0 0 0 0 0 -2.3755 1.3964 1.8589 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 11 1 0 0 0 6 7 1 0 0 0 7 8 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 56 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 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 56 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 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 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC02129136 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > -62.1604 > 0.000110255 > 1 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > 11_R_56_9_6_12 > 12_R_25_11_14_13 > 14_S_22_16_12_15 > 16_S_56_14_18_17 > ZINC02129136-145 $$$$ ZINC02130840 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -5.0257 5.1163 5.9556 C 0 0 0 0 0 0 -5.0825 5.6581 4.6431 O 0 0 0 0 0 0 -6.2320 6.3262 4.2708 C 0 0 0 0 0 0 -7.4446 6.2624 5.0024 C 0 0 0 0 0 0 -8.5840 6.9618 4.5620 C 0 0 0 0 0 0 -8.5289 7.7321 3.3872 C 0 0 0 0 0 0 -7.3324 7.8019 2.6516 C 0 0 0 0 0 0 -6.1874 7.1007 3.0854 C 0 0 0 0 0 0 -4.8958 7.2023 2.2804 C 0 0 0 0 0 0 -4.3558 5.9290 1.7733 N 0 0 0 0 0 0 -5.0649 4.8599 1.3875 C 0 0 0 0 0 0 -6.2676 4.8102 1.1567 O 0 0 0 0 0 0 -4.1631 3.6415 1.1805 C 0 0 1 0 0 0 -4.3344 2.9573 2.0136 H 0 0 0 0 0 0 -4.2314 2.9019 -0.1759 C 0 0 1 0 0 0 -3.7914 1.9179 0.0022 H 0 0 0 0 0 0 -2.2144 4.1792 -0.2359 C 0 0 2 0 0 0 -2.7630 4.2606 1.2261 C 0 0 1 0 0 0 -2.1185 3.7425 1.9374 H 0 0 0 0 0 0 -3.0452 5.6721 1.7381 C 0 0 0 0 0 0 -2.1344 6.4392 2.0330 O 0 0 0 0 0 0 -0.8947 3.4529 -0.3692 C 0 0 0 0 0 0 -0.5541 2.1542 0.0553 C 0 0 0 0 0 0 0.7662 1.7088 -0.1808 C 0 0 0 0 0 0 1.7113 2.5483 -0.8206 C 0 0 0 0 0 0 1.3572 3.8509 -1.2372 C 0 0 0 0 0 0 0.0407 4.2730 -0.9933 C 0 0 0 0 0 0 -0.5552 5.4953 -1.3130 N 0 0 0 0 0 0 -1.8438 5.4843 -0.9651 C 0 0 0 0 0 0 -2.7041 6.2819 -1.3215 O 0 0 0 0 0 0 -5.6192 2.6461 -0.8290 C 0 0 0 0 0 0 -5.5199 1.8112 -2.1100 C 0 0 0 0 0 0 -4.4545 1.7670 -2.7186 O 0 0 0 0 0 0 -6.5949 1.1630 -2.5337 N 0 0 0 0 0 0 -4.0197 4.7441 6.1488 H 0 0 0 0 0 0 -5.2470 5.8716 6.7114 H 0 0 0 0 0 0 -5.7142 4.2782 6.0702 H 0 0 0 0 0 0 -7.5312 5.6808 5.9071 H 0 0 0 0 0 0 -9.5028 6.9082 5.1282 H 0 0 0 0 0 0 -9.4039 8.2708 3.0519 H 0 0 0 0 0 0 -7.3016 8.3987 1.7517 H 0 0 0 0 0 0 -4.1682 7.7019 2.9236 H 0 0 0 0 0 0 -5.0450 7.8679 1.4294 H 0 0 0 0 0 0 -1.2623 1.5070 0.5534 H 0 0 0 0 0 0 1.0660 0.7176 0.1335 H 0 0 0 0 0 0 2.7178 2.1893 -0.9887 H 0 0 0 0 0 0 2.0819 4.4907 -1.7226 H 0 0 0 0 0 0 -0.0870 6.2355 -1.8202 H 0 0 0 0 0 0 -6.2708 2.1344 -0.1181 H 0 0 0 0 0 0 -6.1156 3.5828 -1.0875 H 0 0 0 0 0 0 -7.4761 1.2111 -2.0416 H 0 0 0 0 0 0 -6.5270 0.6169 -3.3821 H 0 0 0 0 0 0 -3.2802 3.6008 -1.0640 N 0 3 0 0 0 0 -3.7193 4.3981 -1.5145 H 0 0 0 0 0 0 -2.9314 2.9885 -1.7949 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 1 0 0 0 9 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 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 53 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 53 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 44 1 0 0 0 24 25 1 0 0 0 24 45 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 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02130840 > 13_R_11_15_18_14 > 15_R_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > -53.9986 > 9.32855e-05 > 1 > 13_R_11_15_18_14 > 15_R_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_R_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > ZINC02130840-146 $$$$ ZINC02130842 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.0892 0.0318 -4.9651 C 0 0 0 0 0 0 0.8319 1.1861 -4.5984 O 0 0 0 0 0 0 2.1488 1.2597 -5.0079 C 0 0 0 0 0 0 2.8740 0.1459 -5.5013 C 0 0 0 0 0 0 4.2182 0.2830 -5.8955 C 0 0 0 0 0 0 4.8570 1.5315 -5.8008 C 0 0 0 0 0 0 4.1503 2.6432 -5.3090 C 0 0 0 0 0 0 2.8033 2.5127 -4.9098 C 0 0 0 0 0 0 2.0600 3.7336 -4.3773 C 0 0 0 0 0 0 1.5624 3.5834 -3.0022 N 0 0 0 0 0 0 0.2662 3.6646 -2.6853 C 0 0 0 0 0 0 -0.6592 4.0076 -3.4137 O 0 0 0 0 0 0 0.0095 3.1929 -1.2582 C 0 0 1 0 0 0 -0.4628 3.9803 -0.6687 H 0 0 0 0 0 0 -0.7677 1.8613 -1.2144 C 0 0 2 0 0 0 -0.6574 1.3544 -2.1781 H 0 0 0 0 0 0 1.3543 1.4274 -0.1811 C 0 0 2 0 0 0 1.4130 2.8760 -0.7439 C 0 0 1 0 0 0 1.7087 3.5939 0.0222 H 0 0 0 0 0 0 2.2837 3.1164 -1.9745 C 0 0 0 0 0 0 3.4947 2.9229 -1.9442 O 0 0 0 0 0 0 1.9422 1.2841 1.2054 C 0 0 0 0 0 0 1.6081 1.9834 2.3817 C 0 0 0 0 0 0 2.3227 1.6708 3.5603 C 0 0 0 0 0 0 3.3431 0.6880 3.5505 C 0 0 0 0 0 0 3.6718 -0.0016 2.3624 C 0 0 0 0 0 0 2.9495 0.3245 1.2037 C 0 0 0 0 0 0 3.0724 -0.2127 -0.0784 N 0 0 0 0 0 0 2.1571 0.3168 -0.8929 C 0 0 0 0 0 0 1.8234 -0.1319 -1.9817 O 0 0 0 0 0 0 -2.2895 2.0063 -0.9481 C 0 0 0 0 0 0 -3.0158 0.6600 -0.8662 C 0 0 0 0 0 0 -2.4359 -0.3053 -0.3805 O 0 0 0 0 0 0 -4.2565 0.5713 -1.3229 N 0 0 0 0 0 0 0.1350 -0.1503 -6.0400 H 0 0 0 0 0 0 0.4415 -0.8529 -4.4334 H 0 0 0 0 0 0 -0.9579 0.1790 -4.7014 H 0 0 0 0 0 0 2.4242 -0.8312 -5.5844 H 0 0 0 0 0 0 4.7607 -0.5720 -6.2726 H 0 0 0 0 0 0 5.8889 1.6368 -6.1046 H 0 0 0 0 0 0 4.6530 3.5967 -5.2361 H 0 0 0 0 0 0 1.2504 3.9532 -5.0763 H 0 0 0 0 0 0 2.7167 4.6039 -4.4053 H 0 0 0 0 0 0 0.8428 2.7466 2.4018 H 0 0 0 0 0 0 2.0979 2.1902 4.4827 H 0 0 0 0 0 0 3.8815 0.4665 4.4623 H 0 0 0 0 0 0 4.4545 -0.7484 2.3560 H 0 0 0 0 0 0 3.7034 -0.9666 -0.3175 H 0 0 0 0 0 0 -2.4691 2.5438 -0.0158 H 0 0 0 0 0 0 -2.7374 2.6090 -1.7412 H 0 0 0 0 0 0 -4.7383 1.3620 -1.7269 H 0 0 0 0 0 0 -4.7293 -0.3208 -1.2616 H 0 0 0 0 0 0 -0.0500 1.0000 -0.2447 N 0 3 0 0 0 0 -0.0933 0.0331 -0.5550 H 0 0 0 0 0 0 -0.4641 1.0514 0.6735 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 1 0 0 0 9 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 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 53 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 53 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 44 1 0 0 0 24 25 1 0 0 0 24 45 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 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02130842 > 13_R_11_15_18_14 > 15_S_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > -53.7619 > 7.82491e-05 > 1 > 13_R_11_15_18_14 > 15_S_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > 13_R_11_15_18_14 > 15_S_53_13_31_16 > 17_S_53_29_22_18 > 18_S_20_17_13_19 > ZINC02130842-147 $$$$ ZINC02132535 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.5853 0.0231 -0.2467 C 0 0 0 0 0 0 -1.7860 1.4944 0.0889 C 0 0 0 0 0 0 -2.6143 1.8110 0.9380 O 0 0 0 0 0 0 -1.0032 2.3620 -0.5752 N 0 0 0 0 0 0 -0.9699 3.7793 -0.4785 C 0 0 0 0 0 0 0.2237 4.4308 -0.8615 C 0 0 0 0 0 0 0.3205 5.8356 -0.8035 C 0 0 0 0 0 0 -0.7857 6.5940 -0.3763 C 0 0 0 0 0 0 -1.9857 5.9598 -0.0053 C 0 0 0 0 0 0 -2.0803 4.5552 -0.0609 C 0 0 0 0 0 0 -0.6566 8.3773 -0.2651 S 0 0 0 0 0 0 0.7652 8.7479 -0.3146 O 0 0 0 0 0 0 -1.6313 8.9758 -1.1856 O 0 0 0 0 0 0 -1.2028 8.7044 1.3236 N 0 0 1 0 0 0 -0.3648 8.3116 2.3801 N 0 0 0 0 0 0 0.1868 9.2675 3.1300 C 0 0 0 0 0 0 -0.1239 10.4511 2.9941 O 0 0 0 0 0 0 1.2213 8.8355 4.1634 C 0 0 0 0 0 0 2.1768 9.9816 4.5547 C 0 0 0 0 0 0 3.3980 9.4992 5.3332 C 0 0 0 0 0 0 3.4860 8.3331 5.7119 O 0 0 0 0 0 0 4.3482 10.4061 5.5733 N 0 0 0 0 0 0 5.5772 10.1225 6.2965 C 0 0 0 0 0 0 6.3576 11.3917 6.5860 C 0 0 0 0 0 0 7.7169 11.4885 6.2204 C 0 0 0 0 0 0 8.4395 12.6683 6.4856 C 0 0 0 0 0 0 7.8070 13.7552 7.1194 C 0 0 0 0 0 0 6.4517 13.6618 7.4898 C 0 0 0 0 0 0 5.7285 12.4826 7.2245 C 0 0 0 0 0 0 -2.2891 -0.5924 0.3148 H 0 0 0 0 0 0 -1.7527 -0.1556 -1.3088 H 0 0 0 0 0 0 -0.5758 -0.2954 0.0122 H 0 0 0 0 0 0 -0.3136 1.9453 -1.1798 H 0 0 0 0 0 0 1.0797 3.8608 -1.1929 H 0 0 0 0 0 0 1.2361 6.3359 -1.0853 H 0 0 0 0 0 0 -2.8286 6.5549 0.3156 H 0 0 0 0 0 0 -3.0170 4.0925 0.2151 H 0 0 0 0 0 0 -1.3230 9.7180 1.4139 H 0 0 0 0 0 0 -0.0949 7.3404 2.4298 H 0 0 0 0 0 0 0.7047 8.4607 5.0475 H 0 0 0 0 0 0 1.7905 8.0010 3.7506 H 0 0 0 0 0 0 2.5273 10.4947 3.6575 H 0 0 0 0 0 0 1.6433 10.7207 5.1535 H 0 0 0 0 0 0 4.2273 11.3460 5.2288 H 0 0 0 0 0 0 5.3465 9.6301 7.2433 H 0 0 0 0 0 0 6.1824 9.4241 5.7161 H 0 0 0 0 0 0 8.2117 10.6605 5.7332 H 0 0 0 0 0 0 9.4800 12.7395 6.2031 H 0 0 0 0 0 0 8.3622 14.6595 7.3235 H 0 0 0 0 0 0 5.9676 14.4941 7.9803 H 0 0 0 0 0 0 4.6909 12.4154 7.5192 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 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 2 0 0 0 20 22 1 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 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 M END > ZINC02132535 > -59.4916 > 0.000109569 > 1 > 14_R_11_15_38 > 14_R_11_15_38 > ZINC02132535-148 $$$$ ZINC02133048 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9342 9.4108 -1.8791 C 0 0 0 0 0 0 -1.4068 8.7776 -0.7271 O 0 0 0 0 0 0 -0.0903 8.8551 -0.4844 C 0 0 0 0 0 0 0.7199 9.4568 -1.1938 O 0 0 0 0 0 0 0.2742 8.0914 0.8088 C 0 0 1 0 0 0 -0.4160 8.4115 1.5916 H 0 0 0 0 0 0 0.0374 6.5705 0.6003 C 0 0 0 0 0 0 1.1323 5.8620 -0.1152 C 0 0 0 0 0 0 1.1292 4.6058 -0.8518 C 0 0 0 0 0 0 0.1573 3.6225 -1.1513 C 0 0 0 0 0 0 0.4843 2.4837 -1.9166 C 0 0 0 0 0 0 1.7954 2.3043 -2.4008 C 0 0 0 0 0 0 2.7845 3.2651 -2.1199 C 0 0 0 0 0 0 2.4445 4.3949 -1.3553 C 0 0 0 0 0 0 3.1530 5.4935 -0.9127 N 0 0 0 0 0 0 4.1293 5.6554 -1.1125 H 0 0 0 0 0 0 2.3774 6.3708 -0.1738 C 0 0 0 0 0 0 2.7836 7.6734 0.4804 C 0 0 0 0 0 0 1.6873 8.3869 1.1787 N 0 0 0 0 0 0 1.9469 9.4520 1.9792 C 0 0 0 0 0 0 1.0496 10.1172 2.4981 O 0 0 0 0 0 0 3.4053 9.8503 2.2526 C 0 0 0 0 0 0 3.6040 11.3469 3.2751 S 0 0 0 0 0 0 5.3478 11.4699 3.2210 C 0 0 0 0 0 0 6.2350 10.7132 2.5677 N 0 0 0 0 0 0 7.4706 11.2568 2.8381 N 0 0 0 0 0 0 7.2356 12.2850 3.6495 C 0 0 0 0 0 0 5.9214 12.4975 3.9010 O 0 0 0 0 0 0 8.2402 13.2582 4.1656 C 0 0 0 0 0 0 8.4476 14.4260 3.1847 C 0 0 0 0 0 0 10.3524 14.9603 3.7748 H 0 0 0 0 0 0 9.5470 16.1458 2.9749 H 0 0 0 0 0 0 -3.0113 9.2525 -1.9305 H 0 0 0 0 0 0 -1.7479 10.4852 -1.8514 H 0 0 0 0 0 0 -1.4855 9.0029 -2.7859 H 0 0 0 0 0 0 -0.9001 6.3845 0.0749 H 0 0 0 0 0 0 -0.0700 6.0872 1.5713 H 0 0 0 0 0 0 -0.8512 3.7486 -0.7868 H 0 0 0 0 0 0 -0.2748 1.7456 -2.1329 H 0 0 0 0 0 0 2.0407 1.4307 -2.9870 H 0 0 0 0 0 0 3.7903 3.1321 -2.4893 H 0 0 0 0 0 0 3.5873 7.4271 1.1743 H 0 0 0 0 0 0 3.1986 8.3240 -0.2911 H 0 0 0 0 0 0 3.9134 9.0283 2.7567 H 0 0 0 0 0 0 3.9046 10.0226 1.2990 H 0 0 0 0 0 0 7.8980 13.6161 5.1378 H 0 0 0 0 0 0 9.1732 12.7183 4.3349 H 0 0 0 0 0 0 8.7631 14.0370 2.2141 H 0 0 0 0 0 0 7.4987 14.9406 3.0198 H 0 0 0 0 0 0 9.4519 15.4055 3.6581 N 0 3 0 0 0 0 9.1637 15.8146 4.5367 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 19 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 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 38 1 0 0 0 11 12 1 0 0 0 11 39 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 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 42 1 0 0 0 18 43 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 44 1 0 0 0 22 45 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 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 50 1 0 0 0 32 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02133048 > 5_R_19_3_7_6 > -16.3849 > 0.000113957 > 1 > 5_R_19_3_7_6 > 5_R_19_3_7_6 > ZINC02133048-149 $$$$ ZINC02160908 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.7482 9.4812 -2.1483 C 0 0 0 0 0 0 -1.2942 8.8896 -0.9442 O 0 0 0 0 0 0 0.0201 8.8789 -0.6774 C 0 0 0 0 0 0 0.8881 9.3609 -1.4093 O 0 0 0 0 0 0 0.2986 8.1814 0.6732 C 0 0 1 0 0 0 -0.3824 8.6039 1.4143 H 0 0 0 0 0 0 -0.0473 6.6714 0.5595 C 0 0 0 0 0 0 1.0068 5.8373 -0.0776 C 0 0 0 0 0 0 0.9259 4.5382 -0.7307 C 0 0 0 0 0 0 -0.1102 3.6113 -0.9927 C 0 0 0 0 0 0 0.1476 2.4026 -1.6724 C 0 0 0 0 0 0 1.4524 2.0946 -2.1063 C 0 0 0 0 0 0 2.5045 2.9964 -1.8608 C 0 0 0 0 0 0 2.2330 4.1972 -1.1818 C 0 0 0 0 0 0 3.0119 5.2676 -0.7919 N 0 0 0 0 0 0 4.0026 5.3441 -0.9715 H 0 0 0 0 0 0 2.2877 6.2476 -0.1343 C 0 0 0 0 0 0 2.7765 7.5575 0.4447 C 0 0 0 0 0 0 1.7212 8.3972 1.0610 N 0 0 0 0 0 0 2.0425 9.4933 1.7948 C 0 0 0 0 0 0 1.1860 10.2597 2.2380 O 0 0 0 0 0 0 3.5201 9.7944 2.0877 C 0 0 0 0 0 0 3.8153 11.3352 3.0156 S 0 0 0 0 0 0 5.5659 11.2972 3.0212 C 0 0 0 0 0 0 6.3947 10.4145 2.4558 N 0 0 0 0 0 0 7.6668 10.8610 2.7353 N 0 0 0 0 0 0 7.5058 11.9635 3.4674 C 0 0 0 0 0 0 6.2086 12.3086 3.6585 O 0 0 0 0 0 0 8.5755 12.8796 3.9574 C 0 0 0 0 0 0 8.8515 14.0234 2.9657 C 0 0 0 0 0 0 9.9612 14.9830 3.4291 C 0 0 0 0 0 0 10.2170 16.1102 2.4125 C 0 0 0 0 0 0 12.1509 16.5187 2.9800 H 0 0 0 0 0 0 11.4235 17.7501 2.1693 H 0 0 0 0 0 0 -1.4754 10.5365 -2.1895 H 0 0 0 0 0 0 -1.3185 8.9765 -3.0147 H 0 0 0 0 0 0 -2.8335 9.4064 -2.2135 H 0 0 0 0 0 0 -0.9843 6.5197 0.0223 H 0 0 0 0 0 0 -0.2119 6.2646 1.5572 H 0 0 0 0 0 0 -1.1145 3.8360 -0.6658 H 0 0 0 0 0 0 -0.6598 1.7097 -1.8613 H 0 0 0 0 0 0 1.6448 1.1677 -2.6267 H 0 0 0 0 0 0 3.5059 2.7652 -2.1916 H 0 0 0 0 0 0 3.5412 7.2992 1.1772 H 0 0 0 0 0 0 3.2599 8.1214 -0.3547 H 0 0 0 0 0 0 3.9464 8.9712 2.6610 H 0 0 0 0 0 0 4.0577 9.8617 1.1418 H 0 0 0 0 0 0 8.2713 13.2736 4.9277 H 0 0 0 0 0 0 9.4776 12.2896 4.1247 H 0 0 0 0 0 0 9.1181 13.5897 1.9998 H 0 0 0 0 0 0 7.9253 14.5782 2.8041 H 0 0 0 0 0 0 9.6814 15.4056 4.3961 H 0 0 0 0 0 0 10.8765 14.4107 3.5926 H 0 0 0 0 0 0 10.4967 15.6867 1.4457 H 0 0 0 0 0 0 9.3024 16.6844 2.2510 H 0 0 0 0 0 0 11.2847 17.0257 2.8611 N 0 3 0 0 0 0 11.0276 17.4577 3.7379 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 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 38 1 0 0 0 7 39 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 40 1 0 0 0 11 12 1 0 0 0 11 41 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 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 44 1 0 0 0 18 45 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 46 1 0 0 0 22 47 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 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 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 32 56 1 0 0 0 33 56 1 0 0 0 34 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02160908 > 5_R_19_3_7_6 > -10.9743 > 0.000104034 > 1 > 5_R_19_3_7_6 > 5_R_19_3_7_6 > ZINC02160908-150 $$$$ ZINC02193601 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.0296 -0.8754 1.6715 C 0 0 0 0 0 0 2.1210 -0.2647 0.6033 C 0 0 0 0 0 0 1.8195 1.0697 0.9840 O 0 0 0 0 0 0 0.9898 1.8117 0.1720 C 0 0 0 0 0 0 0.4403 1.3457 -1.0482 C 0 0 0 0 0 0 -0.4002 2.1772 -1.8129 C 0 0 0 0 0 0 -0.6978 3.4803 -1.3719 C 0 0 0 0 0 0 -0.1543 3.9609 -0.1611 C 0 0 0 0 0 0 0.6824 3.1179 0.6012 C 0 0 0 0 0 0 -0.4436 5.3132 0.3159 C 0 0 0 0 0 0 -0.6721 5.6046 1.6048 N 0 0 0 0 0 0 -0.8963 6.9750 1.6776 N 0 0 0 0 0 0 -0.7793 7.4302 0.4299 C 0 0 0 0 0 0 -0.5026 6.4368 -0.4244 N 0 0 0 0 0 0 -0.2696 6.5784 -1.8136 N 0 0 0 0 0 0 -0.9460 9.1086 -0.0863 S 0 0 0 0 0 0 -1.1149 9.8888 1.5575 C 0 0 0 0 0 0 -1.2703 11.4091 1.5278 C 0 0 0 0 0 0 -1.0310 12.0523 2.5461 O 0 0 0 0 0 0 -1.6599 11.9489 0.3596 N 0 0 0 0 0 0 -1.8986 13.3086 0.0244 C 0 0 0 0 0 0 -2.1851 14.3119 0.9793 C 0 0 0 0 0 0 -2.4345 15.6360 0.5705 C 0 0 0 0 0 0 -2.4145 15.9793 -0.8019 C 0 0 0 0 0 0 -2.1263 14.9772 -1.7515 C 0 0 0 0 0 0 -1.8805 13.6526 -1.3429 C 0 0 0 0 0 0 -2.6321 17.2980 -1.2867 N 0 0 0 0 0 0 -3.2624 18.3255 -0.6920 C 0 0 0 0 0 0 -3.8035 18.2763 0.4087 O 0 0 0 0 0 0 -3.3091 19.6238 -1.4860 C 0 0 0 0 0 0 3.2895 -1.9043 1.4227 H 0 0 0 0 0 0 3.9557 -0.3080 1.7662 H 0 0 0 0 0 0 2.5384 -0.8787 2.6447 H 0 0 0 0 0 0 1.2060 -0.8534 0.5199 H 0 0 0 0 0 0 2.6287 -0.2799 -0.3624 H 0 0 0 0 0 0 0.6458 0.3529 -1.4181 H 0 0 0 0 0 0 -0.8200 1.8125 -2.7391 H 0 0 0 0 0 0 -1.3518 4.1063 -1.9617 H 0 0 0 0 0 0 1.0956 3.4771 1.5332 H 0 0 0 0 0 0 -0.3938 7.5588 -2.0279 H 0 0 0 0 0 0 0.7034 6.3574 -1.9724 H 0 0 0 0 0 0 -1.9812 9.4702 2.0709 H 0 0 0 0 0 0 -0.2393 9.6440 2.1602 H 0 0 0 0 0 0 -1.7301 11.2803 -0.3929 H 0 0 0 0 0 0 -2.2252 14.0905 2.0355 H 0 0 0 0 0 0 -2.6342 16.3739 1.3332 H 0 0 0 0 0 0 -2.0993 15.2125 -2.8052 H 0 0 0 0 0 0 -1.6699 12.9039 -2.0924 H 0 0 0 0 0 0 -2.3081 17.4767 -2.2227 H 0 0 0 0 0 0 -3.8616 19.4853 -2.4152 H 0 0 0 0 0 0 -3.8078 20.4026 -0.9081 H 0 0 0 0 0 0 -2.3017 19.9682 -1.7192 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 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 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 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 40 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 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 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 27 1 0 0 0 25 26 1 0 0 0 25 47 1 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 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02193601 > 5.9422 > 0.00012835 > 1 > ZINC02193601-151 $$$$ ZINC02205131 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.6440 0.0963 0.9289 C 0 0 0 0 0 0 -5.3582 0.6804 1.0350 O 0 0 0 0 0 0 -4.3151 -0.0995 1.3418 C 0 0 0 0 0 0 -4.3599 -1.3238 1.4788 O 0 0 0 0 0 0 -3.0260 0.7332 1.4293 C 0 0 2 0 0 0 -3.2470 1.7125 1.8569 H 0 0 0 0 0 0 -2.4547 0.8806 0.0032 C 0 0 0 0 0 0 -1.1264 1.6160 -0.0744 C 0 0 0 0 0 0 0.0115 0.9755 -0.6106 C 0 0 0 0 0 0 1.2429 1.6564 -0.6732 C 0 0 0 0 0 0 1.3422 2.9792 -0.2007 C 0 0 0 0 0 0 0.2086 3.6221 0.3324 C 0 0 0 0 0 0 -1.0235 2.9430 0.3939 C 0 0 0 0 0 0 -2.0473 0.0448 2.2677 N 0 0 0 0 0 0 -2.0894 0.0746 3.5997 C 0 0 0 0 0 0 -2.9230 0.7105 4.2358 O 0 0 0 0 0 0 -1.1277 -0.6553 4.1686 N 0 0 0 0 0 0 -0.9739 -0.7742 5.6133 C 0 0 0 0 0 0 0.1932 -1.7048 5.9713 C 0 0 0 0 0 0 0.3722 -1.8413 7.4712 C 0 0 0 0 0 0 1.2344 -0.9632 8.1638 C 0 0 0 0 0 0 1.3970 -1.0875 9.5582 C 0 0 0 0 0 0 0.6925 -2.0865 10.2560 C 0 0 0 0 0 0 -0.1682 -2.9673 9.5732 C 0 0 0 0 0 0 -0.3297 -2.8420 8.1786 C 0 0 0 0 0 0 0.9274 -2.2491 12.0237 S 0 0 0 0 0 0 0.5682 -0.9893 12.6862 O 0 0 0 0 0 0 0.3616 -3.5323 12.4600 O 0 0 0 0 0 0 2.6131 -2.4097 12.1668 N 0 0 0 0 0 0 -6.9360 -0.3712 1.8703 H 0 0 0 0 0 0 -7.3812 0.8611 0.6852 H 0 0 0 0 0 0 -6.6642 -0.6606 0.1438 H 0 0 0 0 0 0 -3.1667 1.4270 -0.6180 H 0 0 0 0 0 0 -2.3502 -0.1007 -0.4638 H 0 0 0 0 0 0 -0.0521 -0.0377 -0.9803 H 0 0 0 0 0 0 2.1120 1.1653 -1.0864 H 0 0 0 0 0 0 2.2865 3.5020 -0.2493 H 0 0 0 0 0 0 0.2832 4.6374 0.6947 H 0 0 0 0 0 0 -1.8871 3.4448 0.8069 H 0 0 0 0 0 0 -1.3475 -0.4971 1.7937 H 0 0 0 0 0 0 -0.4757 -1.1506 3.5851 H 0 0 0 0 0 0 -0.8114 0.2177 6.0395 H 0 0 0 0 0 0 -1.9035 -1.1520 6.0441 H 0 0 0 0 0 0 0.0302 -2.6955 5.5443 H 0 0 0 0 0 0 1.1214 -1.3303 5.5371 H 0 0 0 0 0 0 1.7702 -0.1899 7.6317 H 0 0 0 0 0 0 2.0522 -0.4229 10.1027 H 0 0 0 0 0 0 -0.7016 -3.7298 10.1225 H 0 0 0 0 0 0 -0.9967 -3.5139 7.6570 H 0 0 0 0 0 0 2.8728 -3.3483 11.8731 H 0 0 0 0 0 0 2.8598 -2.2584 13.1422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 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 17 1 0 0 0 17 18 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 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 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 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02205131 > 5_S_14_3_7_6 > -64.4341 > 8.86067e-05 > 1 > 5_S_14_3_7_6 > 5_S_14_3_7_6 > ZINC02205131-152 $$$$ ZINC02205779 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.2253 -12.0936 2.8204 C 0 0 0 0 0 0 -4.1054 -10.6904 2.6594 O 0 0 0 0 0 0 -2.9134 -10.3170 1.9894 C 0 0 0 0 0 0 -2.8687 -8.7890 1.8778 C 0 0 0 0 0 0 -1.6075 -8.2923 1.1562 C 0 0 0 0 0 0 -1.5892 -6.8379 1.0686 N 0 0 0 0 0 0 -0.5526 -6.1376 0.5805 C 0 0 0 0 0 0 0.4534 -6.7073 0.1557 O 0 0 0 0 0 0 -0.7454 -4.6904 0.5679 C 0 0 0 0 0 0 0.0060 -3.9190 -0.2477 C 0 0 0 0 0 0 -0.1395 -2.4750 -0.3749 C 0 0 0 0 0 0 -1.2285 -1.8833 -0.9262 C 0 0 0 0 0 0 -1.3610 -0.5010 -0.9678 N 0 0 0 0 0 0 -0.4446 0.2680 -0.4722 C 0 0 0 0 0 0 -0.5380 1.7184 -0.4849 C 0 0 0 0 0 0 0.4314 2.4972 0.0336 C 0 0 0 0 0 0 1.6104 1.9138 0.6271 C 0 0 0 0 0 0 1.7262 0.5763 0.6551 C 0 0 0 0 0 0 0.7328 -0.2843 0.1227 N 0 0 0 0 0 0 0.9281 -1.6392 0.1933 C 0 0 0 0 0 0 1.9387 -2.1374 0.7032 O 0 0 0 0 0 0 -2.2973 -2.5270 -1.5449 N 0 0 0 0 0 0 -2.1405 -3.4893 -2.6313 C 0 0 0 0 0 0 -2.8559 -4.8112 -2.3163 C 0 0 0 0 0 0 -4.3316 -4.6043 -1.9104 C 0 0 0 0 0 0 -4.4644 -3.4810 -0.8600 C 0 0 0 0 0 0 -3.6929 -2.2134 -1.2535 C 0 0 0 0 0 0 -4.8953 -5.9078 -1.3359 C 0 0 0 0 0 0 -4.3771 -6.4409 -0.3607 O 0 0 0 0 0 0 -5.9569 -6.4433 -1.9226 N 0 0 0 0 0 0 -1.7215 -4.1277 1.4466 C 0 0 0 0 0 0 -2.4814 -3.6705 2.1937 N 0 0 0 0 0 0 -5.1563 -12.3245 3.3381 H 0 0 0 0 0 0 -4.2423 -12.6023 1.8556 H 0 0 0 0 0 0 -3.4028 -12.4951 3.4139 H 0 0 0 0 0 0 -2.8859 -10.7673 0.9957 H 0 0 0 0 0 0 -2.0438 -10.6782 2.5413 H 0 0 0 0 0 0 -2.9179 -8.3563 2.8777 H 0 0 0 0 0 0 -3.7579 -8.4457 1.3475 H 0 0 0 0 0 0 -1.5627 -8.7083 0.1481 H 0 0 0 0 0 0 -0.7152 -8.6358 1.6832 H 0 0 0 0 0 0 -2.4532 -6.3613 1.2952 H 0 0 0 0 0 0 0.7588 -4.3906 -0.8630 H 0 0 0 0 0 0 -1.3996 2.2055 -0.9162 H 0 0 0 0 0 0 0.3249 3.5721 0.0060 H 0 0 0 0 0 0 2.3866 2.5414 1.0435 H 0 0 0 0 0 0 2.5912 0.0939 1.0910 H 0 0 0 0 0 0 -2.5503 -3.0512 -3.5422 H 0 0 0 0 0 0 -1.0833 -3.6703 -2.8298 H 0 0 0 0 0 0 -2.3176 -5.3285 -1.5264 H 0 0 0 0 0 0 -2.8000 -5.4693 -3.1839 H 0 0 0 0 0 0 -4.8938 -4.3126 -2.7980 H 0 0 0 0 0 0 -4.1057 -3.8276 0.1074 H 0 0 0 0 0 0 -5.5158 -3.2340 -0.7101 H 0 0 0 0 0 0 -3.7550 -1.4853 -0.4429 H 0 0 0 0 0 0 -4.1436 -1.7452 -2.1291 H 0 0 0 0 0 0 -6.3875 -6.0040 -2.7191 H 0 0 0 0 0 0 -6.3236 -7.2967 -1.5308 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 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 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 20 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 19 1 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 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 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 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 3 0 0 0 M END > ZINC02205779 > 0.752088 > 5.45007e-05 > 1 > ZINC02205779-153 $$$$ ZINC02218504 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.5590 3.8661 2.2382 C 0 0 0 0 0 0 4.5880 3.9093 1.0699 C 0 0 0 0 0 0 3.2360 3.9238 1.1449 C 0 0 0 0 0 0 2.3549 4.0620 -0.1020 C 0 0 1 0 0 0 1.0837 3.2287 -0.0848 C 0 0 0 0 0 0 0.9702 1.8259 -0.0837 C 0 0 0 0 0 0 -0.3253 1.2634 -0.0631 C 0 0 0 0 0 0 -1.4724 2.0934 -0.0439 C 0 0 0 0 0 0 -1.3435 3.4999 -0.0458 C 0 0 0 0 0 0 -0.0441 4.0395 -0.0677 C 0 0 0 0 0 0 0.3574 5.3840 -0.0806 N 0 0 0 0 0 0 1.6970 5.4591 -0.1629 C 0 0 0 0 0 0 2.3474 6.4958 -0.2991 O 0 0 0 0 0 0 -0.5602 6.5220 -0.1060 C 0 0 0 0 0 0 -1.1863 6.7696 1.2678 C 0 0 0 0 0 0 -0.6475 6.3829 2.2978 O 0 0 0 0 0 0 -2.3302 7.4414 1.3164 N 0 0 0 0 0 0 3.1991 3.8227 -1.3461 C 0 0 0 0 0 0 4.5501 3.7894 -1.3108 C 0 0 0 0 0 0 5.2509 3.8969 -0.1353 O 0 0 0 0 0 0 5.3886 3.6335 -2.3982 N 0 0 0 0 0 0 2.4843 3.7117 -2.5771 C 0 0 0 0 0 0 1.9283 3.6473 -3.5914 N 0 0 0 0 0 0 2.5565 3.9732 2.4598 C 0 0 0 0 0 0 1.8633 3.0630 2.9138 O 0 0 0 0 0 0 2.7799 5.1370 3.0799 O 0 0 0 0 0 0 2.0670 5.4444 4.2651 C 0 0 0 0 0 0 2.2673 6.8906 4.6723 C 0 0 0 0 0 0 2.6261 7.2146 5.9972 C 0 0 0 0 0 0 2.8014 8.5615 6.3728 C 0 0 0 0 0 0 2.6141 9.5876 5.4258 C 0 0 0 0 0 0 2.2492 9.2672 4.1036 C 0 0 0 0 0 0 2.0738 7.9210 3.7286 C 0 0 0 0 0 0 5.3168 3.0456 2.9143 H 0 0 0 0 0 0 6.5809 3.7225 1.8864 H 0 0 0 0 0 0 5.5234 4.8015 2.7977 H 0 0 0 0 0 0 1.8468 1.1941 -0.0869 H 0 0 0 0 0 0 -0.4416 0.1893 -0.0551 H 0 0 0 0 0 0 -2.4554 1.6459 -0.0225 H 0 0 0 0 0 0 -2.2188 4.1320 -0.0243 H 0 0 0 0 0 0 -0.0433 7.4297 -0.4212 H 0 0 0 0 0 0 -1.3375 6.3308 -0.8457 H 0 0 0 0 0 0 -2.7746 7.7831 0.4802 H 0 0 0 0 0 0 -2.7267 7.6101 2.2282 H 0 0 0 0 0 0 6.3914 3.6960 -2.2844 H 0 0 0 0 0 0 5.0608 3.6332 -3.3558 H 0 0 0 0 0 0 0.9997 5.2733 4.1151 H 0 0 0 0 0 0 2.3931 4.7819 5.0678 H 0 0 0 0 0 0 2.7695 6.4313 6.7271 H 0 0 0 0 0 0 3.0792 8.8073 7.3874 H 0 0 0 0 0 0 2.7492 10.6202 5.7135 H 0 0 0 0 0 0 2.1031 10.0515 3.3753 H 0 0 0 0 0 0 1.7900 7.6738 2.7147 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 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 18 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 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 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 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 3 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 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02218504 > 4_S_12_3_18_5 > -2.74189 > 7.57551e-05 > 1 > 4_S_12_3_18_5 > 4_S_12_3_18_5 > ZINC02218504-154 $$$$ ZINC02220856 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.7925 7.2299 1.1893 C 0 0 0 0 0 0 -2.4384 5.7739 2.6423 C 0 0 0 0 0 0 -2.0780 5.7669 0.1817 C 0 0 0 0 0 0 -0.6518 5.2791 0.2508 C 0 0 0 0 0 0 0.5232 5.9830 0.3188 C 0 0 0 0 0 0 1.5864 5.0843 0.3084 N 0 0 0 0 0 0 1.1252 3.8764 0.2564 N 0 0 0 0 0 0 -0.2290 3.9513 0.2281 N 0 0 0 0 0 0 -1.0058 2.7651 0.2269 C 0 0 0 0 0 0 -0.6370 1.5410 -0.4171 C 0 0 0 0 0 0 -1.5659 0.6421 -0.2330 N 0 0 0 0 0 0 -2.5426 1.2862 0.5430 O 0 0 0 0 0 0 -2.1678 2.6119 0.8146 N 0 0 0 0 0 0 0.5047 1.2559 -1.1784 N 0 0 0 0 0 0 0.6506 7.4623 0.4474 C 0 0 0 0 0 0 -0.3302 8.1507 0.7511 O 0 0 0 0 0 0 1.8777 7.9372 0.2081 N 0 0 0 0 0 0 2.2073 9.2496 0.2626 N 0 0 0 0 0 0 3.4344 9.5591 0.0316 C 0 0 0 0 0 0 3.9136 10.9502 0.0616 C 0 0 0 0 0 0 3.0476 12.0309 0.3420 C 0 0 0 0 0 0 3.5381 13.3513 0.3626 C 0 0 0 0 0 0 4.8995 13.6255 0.1065 C 0 0 0 0 0 0 5.7591 12.5404 -0.1723 C 0 0 0 0 0 0 5.2744 11.2178 -0.1958 C 0 0 0 0 0 0 5.4103 15.0094 0.1297 C 0 0 0 0 0 0 6.6514 15.3135 0.7342 C 0 0 0 0 0 0 7.1413 16.6340 0.7580 C 0 0 0 0 0 0 6.3937 17.6727 0.1739 C 0 0 0 0 0 0 5.1568 17.3865 -0.4322 C 0 0 0 0 0 0 4.6710 16.0644 -0.4522 C 0 0 0 0 0 0 -4.6054 6.5111 1.0718 H 0 0 0 0 0 0 -4.0242 7.8676 2.0440 H 0 0 0 0 0 0 -3.7729 7.8700 0.3056 H 0 0 0 0 0 0 -1.4371 5.3847 2.8321 H 0 0 0 0 0 0 -2.7030 6.4030 3.4937 H 0 0 0 0 0 0 -3.1294 4.9295 2.6180 H 0 0 0 0 0 0 -2.1669 6.4107 -0.6956 H 0 0 0 0 0 0 -2.7831 4.9552 0.0083 H 0 0 0 0 0 0 0.6502 0.3165 -1.5230 H 0 0 0 0 0 0 1.2874 1.8895 -1.2518 H 0 0 0 0 0 0 2.6173 7.2820 -0.0110 H 0 0 0 0 0 0 4.1643 8.7800 -0.1964 H 0 0 0 0 0 0 2.0006 11.8580 0.5456 H 0 0 0 0 0 0 2.8604 14.1621 0.5882 H 0 0 0 0 0 0 6.8035 12.7235 -0.3813 H 0 0 0 0 0 0 5.9608 10.4128 -0.4157 H 0 0 0 0 0 0 7.2347 14.5300 1.1954 H 0 0 0 0 0 0 8.0908 16.8502 1.2263 H 0 0 0 0 0 0 6.7683 18.6864 0.1904 H 0 0 0 0 0 0 4.5812 18.1812 -0.8845 H 0 0 0 0 0 0 3.7241 15.8612 -0.9303 H 0 0 0 0 0 0 -2.4910 6.5474 1.3773 N 0 3 0 0 0 0 -1.7990 7.2953 1.4449 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 53 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 53 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 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 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 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02220856 > 43.1579 > 5.05318e-05 > 1 > ZINC02220856-155 $$$$ ZINC02224425 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.0829 -9.0129 12.6139 C 0 0 0 0 0 0 7.2813 -8.1282 11.4006 C 0 0 0 0 0 0 8.2617 -7.1164 11.4137 C 0 0 0 0 0 0 8.4434 -6.2931 10.2855 C 0 0 0 0 0 0 7.6448 -6.4624 9.1326 C 0 0 0 0 0 0 6.6675 -7.4837 9.1271 C 0 0 0 0 0 0 6.4842 -8.3095 10.2531 C 0 0 0 0 0 0 7.8401 -5.6055 7.9478 C 0 0 0 0 0 0 9.0662 -5.2303 7.5361 C 0 0 0 0 0 0 6.6652 -5.1879 7.3433 N 0 0 0 0 0 0 6.6338 -4.3314 6.2450 N 0 0 0 0 0 0 5.4825 -3.8684 5.7502 C 0 0 0 0 0 0 4.3894 -4.1712 6.2307 O 0 0 0 0 0 0 5.6555 -2.9654 4.5720 C 0 0 0 0 0 0 4.6770 -2.3190 3.8602 C 0 0 0 0 0 0 5.3908 -1.6360 2.8886 N 0 0 0 0 0 0 6.7195 -1.8693 2.9894 N 0 0 0 0 0 0 6.8958 -2.6630 3.9968 N 0 0 0 0 0 0 4.9050 -0.7915 1.8710 C 0 0 0 0 0 0 5.0410 -1.0895 0.4843 C 0 0 0 0 0 0 4.4982 -0.1447 -0.2364 N 0 0 0 0 0 0 4.0033 0.7764 0.7028 O 0 0 0 0 0 0 4.2708 0.3468 2.0142 N 0 0 0 0 0 0 5.6357 -2.2148 -0.1045 N 0 0 0 0 0 0 3.1794 -2.2860 3.9869 C 0 0 0 0 0 0 2.4839 -2.5952 2.7323 N 0 0 0 0 0 0 1.4253 -1.6518 2.3752 C 0 0 0 0 0 0 2.7437 -3.6911 1.9728 C 0 0 0 0 0 0 2.4844 -3.6786 0.5817 C 0 0 0 0 0 0 2.7728 -4.8027 -0.2163 C 0 0 0 0 0 0 3.3207 -5.9600 0.3664 C 0 0 0 0 0 0 3.5754 -5.9904 1.7496 C 0 0 0 0 0 0 3.2866 -4.8654 2.5457 C 0 0 0 0 0 0 6.3460 -8.5709 13.2848 H 0 0 0 0 0 0 6.7317 -10.0028 12.3211 H 0 0 0 0 0 0 8.0170 -9.1369 13.1626 H 0 0 0 0 0 0 8.8778 -6.9650 12.2882 H 0 0 0 0 0 0 9.1944 -5.5175 10.3151 H 0 0 0 0 0 0 6.0590 -7.6490 8.2501 H 0 0 0 0 0 0 5.7315 -9.0843 10.2289 H 0 0 0 0 0 0 9.9524 -5.5734 8.0503 H 0 0 0 0 0 0 9.2222 -4.5841 6.6862 H 0 0 0 0 0 0 5.7651 -5.3954 7.7645 H 0 0 0 0 0 0 7.5174 -4.0716 5.8298 H 0 0 0 0 0 0 5.7612 -3.0386 0.4671 H 0 0 0 0 0 0 5.4495 -2.3824 -1.0808 H 0 0 0 0 0 0 2.8891 -1.2992 4.3502 H 0 0 0 0 0 0 2.8344 -2.9858 4.7474 H 0 0 0 0 0 0 0.5765 -2.1732 1.9304 H 0 0 0 0 0 0 1.0462 -1.1137 3.2449 H 0 0 0 0 0 0 1.7868 -0.9169 1.6555 H 0 0 0 0 0 0 2.0778 -2.7997 0.1041 H 0 0 0 0 0 0 2.5721 -4.7748 -1.2773 H 0 0 0 0 0 0 3.5394 -6.8245 -0.2444 H 0 0 0 0 0 0 3.9874 -6.8790 2.2052 H 0 0 0 0 0 0 3.4786 -4.9230 3.6066 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 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 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 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 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 28 1 0 0 0 27 49 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 M END > ZINC02224425 > 12.4714 > 0.000101561 > 1 > ZINC02224425-156 $$$$ ZINC02229083 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3615 -0.5380 -5.6793 C 0 0 0 0 0 0 -1.4881 0.7128 -4.8066 C 0 0 0 0 0 0 -1.8308 0.3140 -3.4920 O 0 0 0 0 0 0 -2.2024 1.2338 -2.5856 C 0 0 0 0 0 0 -2.1993 2.4488 -2.8068 O 0 0 0 0 0 0 -2.6149 0.6286 -1.2839 C 0 0 0 0 0 0 -3.3719 -0.5021 -1.2211 C 0 0 0 0 0 0 -3.6889 -1.0777 -0.0113 O 0 0 0 0 0 0 -3.0860 -0.6641 1.1475 C 0 0 0 0 0 0 -2.3095 0.4381 1.1920 C 0 0 0 0 0 0 -2.1202 1.3429 -0.0150 C 0 0 1 0 0 0 -0.7056 1.8944 -0.1065 C 0 0 0 0 0 0 0.4942 1.1761 -0.2674 C 0 0 0 0 0 0 1.7020 1.9059 -0.3287 C 0 0 0 0 0 0 1.6977 3.3186 -0.2305 C 0 0 0 0 0 0 0.4857 4.0257 -0.0693 C 0 0 0 0 0 0 -0.7057 3.2795 -0.0106 C 0 0 0 0 0 0 -2.0269 3.7297 0.1383 N 0 0 0 0 0 0 -2.8647 2.6787 0.2013 C 0 0 0 0 0 0 -4.0785 2.7369 0.3936 O 0 0 0 0 0 0 -2.4070 5.1359 0.2724 C 0 0 0 0 0 0 -2.2881 5.9401 -1.0281 C 0 0 0 0 0 0 -2.3002 7.1632 -0.9887 O 0 0 0 0 0 0 -2.1564 5.3139 -2.1952 N 0 0 0 0 0 0 -1.6793 0.8554 2.4038 C 0 0 0 0 0 0 -1.1948 1.1777 3.4049 N 0 0 0 0 0 0 -3.3650 -1.5086 2.2048 N 0 0 0 0 0 0 -4.0211 -1.1770 -2.3614 C 0 0 0 0 0 0 -4.9144 -0.4801 -3.2045 C 0 0 0 0 0 0 -5.5196 -1.1432 -4.2898 C 0 0 0 0 0 0 -5.2419 -2.5035 -4.5284 C 0 0 0 0 0 0 -4.3638 -3.2037 -3.6779 C 0 0 0 0 0 0 -3.7574 -2.5425 -2.5918 C 0 0 0 0 0 0 -0.5857 -1.2036 -5.3004 H 0 0 0 0 0 0 -2.2996 -1.0942 -5.7001 H 0 0 0 0 0 0 -1.1055 -0.2728 -6.7049 H 0 0 0 0 0 0 -2.2571 1.3720 -5.2127 H 0 0 0 0 0 0 -0.5496 1.2685 -4.7913 H 0 0 0 0 0 0 0.4964 0.0978 -0.3427 H 0 0 0 0 0 0 2.6394 1.3819 -0.4498 H 0 0 0 0 0 0 2.6304 3.8622 -0.2779 H 0 0 0 0 0 0 0.4823 5.1042 0.0040 H 0 0 0 0 0 0 -3.4322 5.2282 0.6345 H 0 0 0 0 0 0 -1.7779 5.6016 1.0313 H 0 0 0 0 0 0 -2.1411 4.3010 -2.2705 H 0 0 0 0 0 0 -2.0817 5.8844 -3.0210 H 0 0 0 0 0 0 -4.0470 -2.2479 2.0983 H 0 0 0 0 0 0 -3.1125 -1.2942 3.1616 H 0 0 0 0 0 0 -5.1385 0.5611 -3.0208 H 0 0 0 0 0 0 -6.2011 -0.6092 -4.9362 H 0 0 0 0 0 0 -5.7087 -3.0122 -5.3597 H 0 0 0 0 0 0 -4.1570 -4.2489 -3.8567 H 0 0 0 0 0 0 -3.0853 -3.0809 -1.9392 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 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 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 42 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 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 3 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02229083 > 11_S_19_6_10_12 > -9.97845 > 5.10436e-05 > 1 > 11_S_19_6_10_12 > 11_S_19_6_10_12 > ZINC02229083-157 $$$$ ZINC02242819 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2732 5.2019 -0.7378 C 0 0 0 0 0 0 -6.3390 4.2335 0.4544 C 0 0 0 0 0 0 -5.0953 3.6931 2.5393 C 0 0 0 0 0 0 -5.3793 4.9269 3.4113 C 0 0 0 0 0 0 -4.1490 3.0817 0.3392 C 0 0 0 0 0 0 -2.7119 3.4268 0.5967 C 0 0 0 0 0 0 -1.7217 2.7113 1.2114 C 0 0 0 0 0 0 -0.6272 3.5794 1.1684 N 0 0 0 0 0 0 -0.9751 4.7554 0.5868 N 0 0 0 0 0 0 -2.2282 4.6863 0.2660 N 0 0 0 0 0 0 0.7022 3.4243 1.6296 C 0 0 0 0 0 0 1.3434 4.3353 2.5232 C 0 0 0 0 0 0 2.5563 3.9302 2.7838 N 0 0 0 0 0 0 2.7103 2.7550 2.0305 O 0 0 0 0 0 0 1.5373 2.4657 1.3138 N 0 0 0 0 0 0 0.8182 5.4973 3.1062 N 0 0 0 0 0 0 -1.7603 1.3803 1.8595 C 0 0 0 0 0 0 -2.8496 0.9653 2.2559 O 0 0 0 0 0 0 -0.6486 0.6435 1.9483 N 0 0 0 0 0 0 -0.6770 -0.6035 2.5599 N 0 0 0 0 0 0 0.4723 -1.2650 2.9489 C 0 0 0 0 0 0 1.7632 -0.9276 2.7871 C 0 0 0 0 0 0 2.7104 -1.9492 3.3898 C 0 0 0 0 0 0 1.7121 -2.9433 3.9357 C 0 0 0 0 0 0 0.4063 -2.5297 3.6689 C 0 0 0 0 0 0 -0.6985 -3.2980 4.0796 C 0 0 0 0 0 0 -0.4495 -4.5037 4.7737 C 0 0 0 0 0 0 0.8766 -4.9205 5.0441 C 0 0 0 0 0 0 1.9763 -4.1393 4.6246 C 0 0 0 0 0 0 -5.8873 6.1787 -0.4421 H 0 0 0 0 0 0 -5.6505 4.8290 -1.5513 H 0 0 0 0 0 0 -7.2698 5.3647 -1.1520 H 0 0 0 0 0 0 -6.7626 3.2746 0.1487 H 0 0 0 0 0 0 -7.0429 4.6504 1.1755 H 0 0 0 0 0 0 -5.8490 2.9206 2.7044 H 0 0 0 0 0 0 -4.1530 3.2658 2.8856 H 0 0 0 0 0 0 -5.3828 4.6521 4.4675 H 0 0 0 0 0 0 -4.6144 5.6943 3.2838 H 0 0 0 0 0 0 -6.3485 5.3795 3.2009 H 0 0 0 0 0 0 -4.3340 3.1617 -0.7323 H 0 0 0 0 0 0 -4.3927 2.0513 0.5996 H 0 0 0 0 0 0 0.0220 5.9648 2.7016 H 0 0 0 0 0 0 1.4599 6.0878 3.6186 H 0 0 0 0 0 0 0.2557 0.9287 1.5915 H 0 0 0 0 0 0 -1.5868 -0.9483 2.8453 H 0 0 0 0 0 0 2.1358 -0.0430 2.2954 H 0 0 0 0 0 0 3.3509 -2.3992 2.6308 H 0 0 0 0 0 0 3.3178 -1.5135 4.1836 H 0 0 0 0 0 0 -1.7098 -2.9838 3.8732 H 0 0 0 0 0 0 -1.2775 -5.1155 5.1013 H 0 0 0 0 0 0 1.0502 -5.8454 5.5753 H 0 0 0 0 0 0 2.9900 -4.4536 4.8275 H 0 0 0 0 0 0 -5.0096 4.0280 1.0901 N 0 3 0 0 0 0 -4.5007 4.9017 1.0255 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 33 1 0 0 0 2 34 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 53 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 5 41 1 0 0 0 5 53 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 1 0 0 0 8 11 1 0 0 0 9 10 2 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 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 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 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 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 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02242819 > 34.9636 > 7.96716e-05 > 1 > ZINC02242819-158 $$$$ ZINC02242841 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.5127 6.4964 -0.5161 C 0 0 0 0 0 0 -4.9379 7.7093 -0.6023 C 0 0 0 0 0 0 -5.7522 8.9327 -0.6783 C 0 0 0 0 0 0 -6.5162 9.2877 0.4539 C 0 0 0 0 0 0 -7.2855 10.4651 0.4645 C 0 0 0 0 0 0 -7.2970 11.3056 -0.6622 C 0 0 0 0 0 0 -6.5465 10.9655 -1.8052 C 0 0 0 0 0 0 -5.7722 9.7743 -1.8246 C 0 0 0 0 0 0 -5.0498 9.4513 -2.9991 C 0 0 0 0 0 0 -5.0841 10.3011 -4.1215 C 0 0 0 0 0 0 -5.8436 11.4844 -4.0868 C 0 0 0 0 0 0 -6.5751 11.8144 -2.9311 C 0 0 0 0 0 0 -3.5730 7.9413 -0.5822 N 0 0 0 0 0 0 -2.6251 6.9257 -0.5368 N 0 0 0 0 0 0 -1.3223 7.2157 -0.6086 C 0 0 0 0 0 0 -0.9137 8.3757 -0.6650 O 0 0 0 0 0 0 -0.3138 6.1351 -0.5447 C 0 0 0 0 0 0 0.9845 6.1619 -0.1171 C 0 0 0 0 0 0 1.5795 4.9364 -0.3866 N 0 0 0 0 0 0 0.6957 4.1412 -0.9013 N 0 0 0 0 0 0 -0.4669 4.8311 -1.0220 N 0 0 0 0 0 0 -1.5840 4.1761 -1.5933 C 0 0 0 0 0 0 -1.5562 3.5216 -2.8622 C 0 0 0 0 0 0 -2.7310 3.0245 -3.1371 N 0 0 0 0 0 0 -3.5229 3.3407 -2.0209 O 0 0 0 0 0 0 -2.7776 4.0548 -1.0681 N 0 0 0 0 0 0 -0.4844 3.4074 -3.7590 N 0 0 0 0 0 0 1.7879 7.2797 0.4780 C 0 0 0 0 0 0 2.2617 8.4704 -1.6670 C 0 0 0 0 0 0 3.4640 9.2226 -2.2299 C 0 0 0 0 0 0 4.2558 9.6019 -0.9788 C 0 0 0 0 0 0 3.9211 8.5134 0.0536 C 0 0 0 0 0 0 -6.5902 6.4041 -0.5242 H 0 0 0 0 0 0 -4.9507 5.5800 -0.4381 H 0 0 0 0 0 0 -6.5070 8.6528 1.3282 H 0 0 0 0 0 0 -7.8659 10.7250 1.3381 H 0 0 0 0 0 0 -7.8904 12.2085 -0.6466 H 0 0 0 0 0 0 -4.4728 8.5412 -3.0605 H 0 0 0 0 0 0 -4.5343 10.0408 -5.0143 H 0 0 0 0 0 0 -5.8747 12.1348 -4.9492 H 0 0 0 0 0 0 -7.1643 12.7201 -2.9164 H 0 0 0 0 0 0 -3.2208 8.8926 -0.6425 H 0 0 0 0 0 0 -3.0005 5.9889 -0.4504 H 0 0 0 0 0 0 -0.6153 2.7925 -4.5514 H 0 0 0 0 0 0 0.4658 3.5013 -3.4351 H 0 0 0 0 0 0 1.1666 8.1149 0.8041 H 0 0 0 0 0 0 2.2960 6.9143 1.3721 H 0 0 0 0 0 0 1.7943 7.8136 -2.4029 H 0 0 0 0 0 0 1.5102 9.1908 -1.3371 H 0 0 0 0 0 0 3.1784 10.0891 -2.8294 H 0 0 0 0 0 0 4.0585 8.5634 -2.8654 H 0 0 0 0 0 0 3.9206 10.5742 -0.6121 H 0 0 0 0 0 0 5.3268 9.6830 -1.1735 H 0 0 0 0 0 0 3.6583 8.9731 1.0087 H 0 0 0 0 0 0 4.7747 7.8566 0.2304 H 0 0 0 0 0 0 2.7974 7.7247 -0.5067 N 0 3 0 0 0 0 3.1923 6.8670 -0.8727 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 13 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 37 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 2 0 0 0 11 40 1 0 0 0 12 41 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 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 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 32 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02242841 > 35.7724 > 9.78584e-05 > 1 > ZINC02242841-159 $$$$ ZINC02242879 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1302 1.0760 -0.1780 C 0 0 0 0 0 0 -0.4210 1.7955 1.0373 C 0 0 0 0 0 0 -1.7457 1.9656 1.2098 C 0 0 0 0 0 0 -2.3385 2.6044 2.2837 N 0 0 0 0 0 0 -3.7150 2.7466 2.3931 N 0 0 0 0 0 0 -4.2525 3.4384 3.4025 C 0 0 0 0 0 0 -3.5667 3.9351 4.2966 O 0 0 0 0 0 0 -5.7230 3.5625 3.5126 C 0 0 0 0 0 0 -6.5111 3.7626 4.6116 C 0 0 0 0 0 0 -7.8234 3.9587 4.2032 N 0 0 0 0 0 0 -7.8896 3.8276 2.9160 N 0 0 0 0 0 0 -6.6347 3.5937 2.4536 N 0 0 0 0 0 0 -6.4465 3.4437 1.0573 C 0 0 0 0 0 0 -6.9200 4.3801 0.0879 C 0 0 0 0 0 0 -6.5892 3.9904 -1.1128 N 0 0 0 0 0 0 -5.9126 2.7748 -0.9204 O 0 0 0 0 0 0 -5.8433 2.4544 0.4456 N 0 0 0 0 0 0 -7.6157 5.5787 0.3017 N 0 0 0 0 0 0 -6.1432 3.8624 6.0623 C 0 0 0 0 0 0 -5.2474 6.1750 6.0001 C 0 0 0 0 0 0 -5.5281 7.6361 6.3931 C 0 0 0 0 0 0 -5.6918 7.7813 7.9119 C 0 0 0 0 0 0 -6.7679 6.8141 8.4228 C 0 0 0 0 0 0 -6.4622 5.3676 7.9951 C 0 0 0 0 0 0 0.5736 2.3356 1.9815 C 0 0 0 0 0 0 0.6146 3.7181 2.2689 C 0 0 0 0 0 0 1.5660 4.2332 3.1710 C 0 0 0 0 0 0 2.4865 3.3681 3.7925 C 0 0 0 0 0 0 2.4560 1.9897 3.5077 C 0 0 0 0 0 0 1.5047 1.4770 2.6040 C 0 0 0 0 0 0 0.7196 0.2084 0.1180 H 0 0 0 0 0 0 0.7733 1.7455 -0.7501 H 0 0 0 0 0 0 -0.6669 0.7297 -0.8364 H 0 0 0 0 0 0 -2.4474 1.5819 0.4812 H 0 0 0 0 0 0 -1.7710 2.9736 3.0419 H 0 0 0 0 0 0 -4.2590 2.2949 1.6666 H 0 0 0 0 0 0 -8.1254 5.7314 1.1581 H 0 0 0 0 0 0 -7.9839 6.0479 -0.5151 H 0 0 0 0 0 0 -6.8060 3.2091 6.6324 H 0 0 0 0 0 0 -5.1321 3.5054 6.2626 H 0 0 0 0 0 0 -4.2720 5.8658 6.3820 H 0 0 0 0 0 0 -5.1864 6.1126 4.9127 H 0 0 0 0 0 0 -6.4275 7.9938 5.8886 H 0 0 0 0 0 0 -4.7144 8.2763 6.0469 H 0 0 0 0 0 0 -5.9565 8.8095 8.1663 H 0 0 0 0 0 0 -4.7415 7.5794 8.4100 H 0 0 0 0 0 0 -7.7466 7.1185 8.0470 H 0 0 0 0 0 0 -6.8316 6.8752 9.5110 H 0 0 0 0 0 0 -7.2719 4.7184 8.3336 H 0 0 0 0 0 0 -5.5523 5.0179 8.4875 H 0 0 0 0 0 0 -0.0779 4.3896 1.7820 H 0 0 0 0 0 0 1.5979 5.2931 3.3781 H 0 0 0 0 0 0 3.2222 3.7615 4.4796 H 0 0 0 0 0 0 3.1664 1.3248 3.9779 H 0 0 0 0 0 0 1.4902 0.4176 2.3922 H 0 0 0 0 0 0 -6.3048 5.2620 6.5198 N 0 3 0 0 0 0 -7.1797 5.5550 6.1032 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 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 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 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 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 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 56 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 56 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 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02242879 > 30.4046 > 0.000101447 > 1 > ZINC02242879-160 $$$$ ZINC02245596 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.8144 18.7560 2.0700 C 0 0 0 0 0 0 -3.3982 17.9711 0.8336 C 0 0 0 0 0 0 -3.5109 18.4922 -0.2725 O 0 0 0 0 0 0 -2.9372 16.7288 1.0589 N 0 0 0 0 0 0 -2.4748 15.7494 0.1357 C 0 0 0 0 0 0 -2.1362 16.0259 -1.2089 C 0 0 0 0 0 0 -1.6773 14.9985 -2.0535 C 0 0 0 0 0 0 -1.5371 13.6750 -1.5708 C 0 0 0 0 0 0 -1.8567 13.3978 -0.2238 C 0 0 0 0 0 0 -2.3261 14.4335 0.6196 C 0 0 0 0 0 0 -1.6884 12.0483 0.1861 N 0 0 0 0 0 0 -1.7669 11.4797 1.4003 C 0 0 0 0 0 0 -2.0297 12.0845 2.4370 O 0 0 0 0 0 0 -1.5115 9.9735 1.4680 C 0 0 0 0 0 0 -0.7974 9.2456 -0.0484 S 0 0 0 0 0 0 -0.6837 7.5687 0.4840 C 0 0 0 0 0 0 -1.0805 7.0873 1.6625 N 0 0 0 0 0 0 -0.7792 5.7299 1.6392 N 0 0 0 0 0 0 -0.2273 5.4718 0.4443 C 0 0 0 0 0 0 -0.1577 6.6042 -0.2815 N 0 0 0 0 0 0 0.3998 6.7815 -1.5707 N 0 0 0 0 0 0 0.2336 4.1418 0.0452 C 0 0 0 0 0 0 0.0319 3.6602 -1.2662 C 0 0 0 0 0 0 0.4893 2.3791 -1.6276 C 0 0 0 0 0 0 1.1494 1.5704 -0.6827 C 0 0 0 0 0 0 1.3553 2.0373 0.6392 C 0 0 0 0 0 0 0.8912 3.3214 0.9868 C 0 0 0 0 0 0 1.9891 1.3159 1.6268 O 0 0 0 0 0 0 2.4357 0.0039 1.3179 C 0 0 0 0 0 0 -1.0967 12.6166 -2.3417 O 0 0 0 0 0 0 -0.7796 12.8651 -3.7037 C 0 0 0 0 0 0 -4.6318 18.2526 2.5862 H 0 0 0 0 0 0 -2.9750 18.8645 2.7566 H 0 0 0 0 0 0 -4.1539 19.7535 1.7892 H 0 0 0 0 0 0 -2.9581 16.4331 2.0221 H 0 0 0 0 0 0 -2.2154 17.0211 -1.6194 H 0 0 0 0 0 0 -1.4378 15.2592 -3.0724 H 0 0 0 0 0 0 -2.5871 14.2322 1.6462 H 0 0 0 0 0 0 -1.4196 11.4214 -0.5609 H 0 0 0 0 0 0 -2.4574 9.4799 1.6938 H 0 0 0 0 0 0 -0.8423 9.7777 2.3068 H 0 0 0 0 0 0 0.2204 7.7422 -1.8315 H 0 0 0 0 0 0 1.4003 6.6798 -1.4746 H 0 0 0 0 0 0 -0.4819 4.2684 -1.9966 H 0 0 0 0 0 0 0.3310 2.0138 -2.6320 H 0 0 0 0 0 0 1.4859 0.5940 -0.9961 H 0 0 0 0 0 0 1.0422 3.6814 1.9948 H 0 0 0 0 0 0 3.1856 0.0143 0.5259 H 0 0 0 0 0 0 2.8969 -0.4362 2.2020 H 0 0 0 0 0 0 1.6065 -0.6408 1.0236 H 0 0 0 0 0 0 -1.6471 13.2301 -4.2553 H 0 0 0 0 0 0 0.0377 13.5813 -3.7986 H 0 0 0 0 0 0 -0.4585 11.9357 -4.1737 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 10 2 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 37 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 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 14 41 1 0 0 0 15 16 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 22 1 0 0 0 20 21 1 0 0 0 21 42 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 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 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 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02245596 > 3.979 > 6.18611e-05 > 1 > ZINC02245596-161 $$$$ ZINC02250704 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.2619 4.1187 -0.4426 C 0 0 0 0 0 0 0.5947 2.7465 -0.3260 O 0 0 0 0 0 0 -0.3381 1.8253 -0.5993 C 0 0 0 0 0 0 -1.5032 2.0698 -0.9199 O 0 0 0 0 0 0 0.2263 0.4080 -0.4125 C 0 0 1 0 0 0 1.2521 0.3832 -0.7845 H 0 0 0 0 0 0 0.2015 0.0659 1.0950 C 0 0 0 0 0 0 1.2460 -0.9494 1.5256 C 0 0 0 0 0 0 0.9020 -2.2992 1.7562 C 0 0 0 0 0 0 1.8784 -3.2116 2.2079 C 0 0 0 0 0 0 3.2031 -2.7792 2.4217 C 0 0 0 0 0 0 3.5505 -1.4392 2.1747 C 0 0 0 0 0 0 2.5764 -0.5268 1.7291 C 0 0 0 0 0 0 4.1649 -3.6413 2.8596 O 0 0 0 0 0 0 -0.6230 -0.5287 -1.1444 N 0 0 0 0 0 0 -0.3185 -1.0311 -2.3421 C 0 0 0 0 0 0 0.7969 -0.9172 -2.8482 O 0 0 0 0 0 0 -1.4230 -1.7993 -3.0738 C 0 0 0 0 0 0 -0.8762 -2.9418 -3.9542 C 0 0 0 0 0 0 -0.3469 -4.0839 -3.0927 C 0 0 0 0 0 0 -1.1195 -4.9657 -2.7263 O 0 0 0 0 0 0 0.9557 -4.0159 -2.7747 N 0 0 0 0 0 0 1.6772 -4.7998 -1.8400 C 0 0 0 0 0 0 2.8144 -4.2074 -1.2497 C 0 0 0 0 0 0 3.5472 -4.9011 -0.2681 C 0 0 0 0 0 0 3.1355 -6.1864 0.1291 C 0 0 0 0 0 0 2.0366 -6.8103 -0.4883 C 0 0 0 0 0 0 1.3104 -6.1200 -1.4784 C 0 0 0 0 0 0 4.0019 -7.0179 1.4546 S 0 0 0 0 0 0 3.7244 -6.3131 2.7146 O 0 0 0 0 0 0 3.7875 -8.4642 1.3246 O 0 0 0 0 0 0 5.6372 -6.7444 1.0859 N 0 0 0 0 0 0 -0.0441 4.3590 -1.4617 H 0 0 0 0 0 0 -0.5514 4.3808 0.2354 H 0 0 0 0 0 0 1.1261 4.7339 -0.1924 H 0 0 0 0 0 0 0.3915 0.9603 1.6922 H 0 0 0 0 0 0 -0.7902 -0.2700 1.4014 H 0 0 0 0 0 0 -0.1110 -2.6404 1.6003 H 0 0 0 0 0 0 1.6029 -4.2404 2.3901 H 0 0 0 0 0 0 4.5664 -1.1096 2.3367 H 0 0 0 0 0 0 2.8564 0.5023 1.5565 H 0 0 0 0 0 0 3.8811 -4.5470 2.9774 H 0 0 0 0 0 0 -1.5741 -0.6153 -0.8221 H 0 0 0 0 0 0 -2.1430 -2.1956 -2.3556 H 0 0 0 0 0 0 -1.9658 -1.0894 -3.6978 H 0 0 0 0 0 0 -1.6781 -3.3334 -4.5806 H 0 0 0 0 0 0 -0.1044 -2.5868 -4.6387 H 0 0 0 0 0 0 1.4129 -3.1689 -3.0879 H 0 0 0 0 0 0 3.1117 -3.2022 -1.5144 H 0 0 0 0 0 0 4.3948 -4.4354 0.2144 H 0 0 0 0 0 0 1.7406 -7.8036 -0.1831 H 0 0 0 0 0 0 0.4623 -6.6120 -1.9316 H 0 0 0 0 0 0 5.8988 -7.3387 0.3025 H 0 0 0 0 0 0 6.1950 -6.9692 1.9069 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 7 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 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 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 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 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 > ZINC02250704 > 5_R_15_3_7_6 > -78.6141 > 0.000105675 > 1 > 5_R_15_3_7_6 > 5_R_15_3_7_6 > ZINC02250704-162 $$$$ ZINC02291655 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.4941 3.4976 -0.7333 C 0 0 0 0 0 0 -1.3334 3.4482 0.5245 C 0 0 0 0 0 0 -2.5212 2.7112 0.5908 C 0 0 0 0 0 0 -3.2024 2.7447 1.8123 C 0 0 0 0 0 0 -2.7392 3.4372 2.8666 N 0 0 0 0 0 0 -1.6153 4.1200 2.6847 C 0 0 0 0 0 0 -0.8816 4.1400 1.5821 N 0 0 0 0 0 0 -1.0830 4.8353 3.7232 N 0 0 0 0 0 0 -1.8661 5.4629 5.1218 S 0 0 0 0 0 0 -0.7772 5.8227 6.0424 O 0 0 0 0 0 0 -2.8255 6.4751 4.6551 O 0 0 0 0 0 0 -2.7529 4.0752 5.8259 C 0 0 0 0 0 0 -4.1569 4.0085 5.7201 C 0 0 0 0 0 0 -4.8519 2.9267 6.2971 C 0 0 0 0 0 0 -4.1315 1.9275 6.9895 C 0 0 0 0 0 0 -2.7244 1.9815 7.0751 C 0 0 0 0 0 0 -2.0342 3.0660 6.4963 C 0 0 0 0 0 0 -4.8148 0.8097 7.5882 N 0 0 0 0 0 0 -5.8422 0.8950 8.4666 C 0 0 0 0 0 0 -7.1148 2.2251 9.4465 H 0 0 0 0 0 0 -6.3828 -0.2024 9.0523 N 0 0 0 0 0 0 -5.9690 -1.5217 8.9751 C 0 0 0 0 0 0 -4.8451 -1.8142 8.3227 N 0 0 0 0 0 0 -4.4843 -3.1133 8.2969 C 0 0 0 0 0 0 -5.2568 -4.0964 8.9254 C 0 0 0 0 0 0 -6.4146 -3.6680 9.5857 C 0 0 0 0 0 0 -6.7630 -2.3687 9.6055 N 0 0 0 0 0 0 -7.3268 -4.6420 10.2996 C 0 0 0 0 0 0 -3.2129 -3.4598 7.5527 C 0 0 0 0 0 0 0.2838 2.7351 -0.6966 H 0 0 0 0 0 0 -0.0145 4.4713 -0.8389 H 0 0 0 0 0 0 -1.1062 3.3254 -1.6186 H 0 0 0 0 0 0 -2.8982 2.1490 -0.2517 H 0 0 0 0 0 0 -4.1251 2.2009 1.9510 H 0 0 0 0 0 0 -0.2418 5.3191 3.4659 H 0 0 0 0 0 0 -4.6835 4.7831 5.1799 H 0 0 0 0 0 0 -5.9247 2.8687 6.1785 H 0 0 0 0 0 0 -2.1642 1.2125 7.5885 H 0 0 0 0 0 0 -0.9574 3.1393 6.5618 H 0 0 0 0 0 0 -4.3762 -0.1159 7.5951 H 0 0 0 0 0 0 -7.2041 -0.1630 9.6332 H 0 0 0 0 0 0 -4.9747 -5.1416 8.9045 H 0 0 0 0 0 0 -7.9527 -5.1693 9.5795 H 0 0 0 0 0 0 -6.7437 -5.3790 10.8522 H 0 0 0 0 0 0 -7.9783 -4.1285 11.0074 H 0 0 0 0 0 0 -3.4123 -3.5474 6.4845 H 0 0 0 0 0 0 -2.4524 -2.6929 7.7008 H 0 0 0 0 0 0 -2.8039 -4.4085 7.9016 H 0 0 0 0 0 0 -6.3537 2.1017 8.7912 N 0 3 0 0 0 0 -5.9324 2.9414 8.4116 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 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 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 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 21 1 0 0 0 19 49 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 41 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 29 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02291655 > -188.4 > 0.000121697 > 1 > ZINC02291655-163 $$$$ ZINC02336300 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.2586 -6.1391 -3.8591 C 0 0 0 0 0 0 6.7528 -5.6998 -2.4742 C 0 0 0 0 0 0 8.5054 -6.6647 -1.0099 C 0 0 0 0 0 0 8.9994 -8.0193 -0.4759 C 0 0 0 0 0 0 6.1677 -6.5865 -0.2177 C 0 0 0 0 0 0 4.7088 -6.8364 -0.5105 C 0 0 0 0 0 0 3.6512 -5.9705 -0.6353 C 0 0 0 0 0 0 2.4956 -6.7136 -0.8691 N 0 0 0 0 0 0 2.7890 -7.9725 -0.8992 N 0 0 0 0 0 0 4.1224 -8.0877 -0.6880 N 0 0 0 0 0 0 4.7474 -9.3598 -0.7108 C 0 0 0 0 0 0 4.1263 -10.6012 -0.3593 C 0 0 0 0 0 0 4.9831 -11.5784 -0.4880 N 0 0 0 0 0 0 6.1675 -10.9676 -0.9295 O 0 0 0 0 0 0 5.9929 -9.5809 -1.0593 N 0 0 0 0 0 0 2.8213 -10.8389 0.0912 N 0 0 0 0 0 0 3.7044 -4.4796 -0.5756 C 0 0 0 0 0 0 4.7705 -3.8641 -0.6471 O 0 0 0 0 0 0 2.5188 -3.8841 -0.4303 N 0 0 0 0 0 0 2.4042 -2.4993 -0.3314 N 0 0 0 0 0 0 1.2489 -1.8682 0.1008 C 0 0 0 0 0 0 0.1155 -2.5170 0.4289 C 0 0 0 0 0 0 1.3730 -0.4056 0.2377 C 0 0 0 0 0 0 0.8324 0.2616 1.3593 C 0 0 0 0 0 0 0.9460 1.6595 1.4871 C 0 0 0 0 0 0 1.5980 2.4106 0.4894 C 0 0 0 0 0 0 2.1304 1.7555 -0.6385 C 0 0 0 0 0 0 2.0171 0.3571 -0.7628 C 0 0 0 0 0 0 1.7119 3.9153 0.6223 C 0 0 0 0 0 0 6.9397 -5.4253 -4.6207 H 0 0 0 0 0 0 8.3454 -6.1934 -3.9207 H 0 0 0 0 0 0 6.8556 -7.1114 -4.1460 H 0 0 0 0 0 0 5.6758 -5.5703 -2.5718 H 0 0 0 0 0 0 7.1479 -4.7170 -2.2085 H 0 0 0 0 0 0 9.1327 -6.4083 -1.8636 H 0 0 0 0 0 0 8.6812 -5.8771 -0.2742 H 0 0 0 0 0 0 8.8677 -8.8152 -1.2107 H 0 0 0 0 0 0 10.0654 -7.9716 -0.2473 H 0 0 0 0 0 0 8.4954 -8.3231 0.4417 H 0 0 0 0 0 0 6.3037 -5.6118 0.2520 H 0 0 0 0 0 0 6.4839 -7.2995 0.5440 H 0 0 0 0 0 0 2.1133 -10.1200 0.1405 H 0 0 0 0 0 0 2.5155 -11.7864 0.2687 H 0 0 0 0 0 0 1.6579 -4.4136 -0.3979 H 0 0 0 0 0 0 3.2638 -1.9649 -0.4054 H 0 0 0 0 0 0 0.0125 -3.5885 0.3608 H 0 0 0 0 0 0 -0.7512 -1.9715 0.7754 H 0 0 0 0 0 0 0.3331 -0.2983 2.1364 H 0 0 0 0 0 0 0.5273 2.1518 2.3533 H 0 0 0 0 0 0 2.6193 2.3240 -1.4167 H 0 0 0 0 0 0 2.4129 -0.1246 -1.6445 H 0 0 0 0 0 0 1.7730 4.2106 1.6702 H 0 0 0 0 0 0 2.6039 4.2866 0.1168 H 0 0 0 0 0 0 0.8405 4.3989 0.1801 H 0 0 0 0 0 0 7.0676 -6.6899 -1.4038 N 0 3 0 0 0 0 6.8978 -7.6039 -1.8038 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 33 1 0 0 0 2 34 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 55 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 5 41 1 0 0 0 5 55 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 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 21 22 2 0 0 0 21 23 1 0 0 0 22 46 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 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02336300 > 35.8385 > 7.69965e-05 > 1 > ZINC02336300-164 $$$$ ZINC02349468 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4116 12.9984 1.3212 C 0 0 0 0 0 0 -2.1042 14.7466 -0.2570 C 0 0 0 0 0 0 -3.1427 12.5184 -0.4023 C 0 0 0 0 0 0 -3.8411 11.4078 0.3407 C 0 0 0 0 0 0 -3.4486 10.1248 0.6294 C 0 0 0 0 0 0 -4.4850 9.4870 1.3104 N 0 0 0 0 0 0 -5.4740 10.3070 1.4581 N 0 0 0 0 0 0 -5.1206 11.4837 0.8864 N 0 0 0 0 0 0 -5.9933 12.6005 0.9342 C 0 0 0 0 0 0 -7.4223 12.5404 1.0099 C 0 0 0 0 0 0 -7.9167 13.7488 1.0388 N 0 0 0 0 0 0 -6.8013 14.5994 0.9844 O 0 0 0 0 0 0 -5.6120 13.8563 0.9181 N 0 0 0 0 0 0 -8.2594 11.4172 1.0290 N 0 0 0 0 0 0 -2.1289 9.5038 0.3139 C 0 0 0 0 0 0 -1.1845 10.1869 -0.0859 O 0 0 0 0 0 0 -2.0890 8.1801 0.5046 N 0 0 0 0 0 0 -0.9913 7.4141 0.3010 N 0 0 0 0 0 0 -1.1012 6.1538 0.5343 C 0 0 0 0 0 0 0.0248 5.2081 0.3623 C 0 0 0 0 0 0 -0.1707 3.9742 -0.3302 C 0 0 0 0 0 0 -1.4189 3.6046 -0.9014 C 0 0 0 0 0 0 -1.5751 2.3799 -1.5784 C 0 0 0 0 0 0 -0.4878 1.4992 -1.7033 C 0 0 0 0 0 0 0.7575 1.8474 -1.1529 C 0 0 0 0 0 0 0.9182 3.0733 -0.4740 C 0 0 0 0 0 0 2.1777 3.3935 0.0588 C 0 0 0 0 0 0 2.3694 4.6027 0.7433 C 0 0 0 0 0 0 1.3033 5.5203 0.9099 C 0 0 0 0 0 0 1.4541 6.6994 1.6175 O 0 0 0 0 0 0 2.7462 7.0640 2.0816 C 0 0 0 0 0 0 -0.5840 12.6461 0.7027 H 0 0 0 0 0 0 -1.0224 13.7659 1.9917 H 0 0 0 0 0 0 -1.7433 12.1682 1.9456 H 0 0 0 0 0 0 -2.9495 15.1881 -0.7878 H 0 0 0 0 0 0 -1.7145 15.5080 0.4208 H 0 0 0 0 0 0 -1.3271 14.5163 -0.9883 H 0 0 0 0 0 0 -2.3924 12.1187 -1.0859 H 0 0 0 0 0 0 -3.8685 13.0096 -1.0528 H 0 0 0 0 0 0 -7.9131 10.4690 1.0637 H 0 0 0 0 0 0 -9.2600 11.5368 1.1142 H 0 0 0 0 0 0 -2.9176 7.7176 0.8533 H 0 0 0 0 0 0 -2.0566 5.7386 0.8581 H 0 0 0 0 0 0 -2.2838 4.2467 -0.8430 H 0 0 0 0 0 0 -2.5319 2.1155 -2.0059 H 0 0 0 0 0 0 -0.6065 0.5591 -2.2233 H 0 0 0 0 0 0 1.5901 1.1663 -1.2567 H 0 0 0 0 0 0 3.0066 2.7088 -0.0506 H 0 0 0 0 0 0 3.3531 4.7937 1.1429 H 0 0 0 0 0 0 3.1184 6.3563 2.8234 H 0 0 0 0 0 0 3.4601 7.1403 1.2602 H 0 0 0 0 0 0 2.6917 8.0416 2.5603 H 0 0 0 0 0 0 -2.5175 13.5335 0.4878 N 0 3 0 0 0 0 -3.2455 13.8359 1.1230 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 53 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 53 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 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 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 44 1 0 0 0 23 24 1 0 0 0 23 45 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 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 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 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02349468 > 59.5696 > 8.4518e-05 > 1 > ZINC02349468-165 $$$$ ZINC02352011 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 6.1022 9.5915 3.6275 C 0 0 0 0 0 0 5.4591 9.0568 2.3362 C 0 0 0 0 0 0 7.0383 9.9258 0.6337 C 0 0 0 0 0 0 7.4591 11.2427 -0.0392 C 0 0 0 0 0 0 4.6312 9.7861 0.0995 C 0 0 0 0 0 0 3.2085 10.0497 0.5272 C 0 0 0 0 0 0 2.1786 9.1899 0.8163 C 0 0 0 0 0 0 1.0461 9.9423 1.1220 N 0 0 0 0 0 0 1.3281 11.2015 1.0415 N 0 0 0 0 0 0 2.6310 11.3077 0.6850 N 0 0 0 0 0 0 3.2419 12.5809 0.5610 C 0 0 0 0 0 0 2.5746 13.7950 0.1988 C 0 0 0 0 0 0 3.4301 14.7814 0.1743 N 0 0 0 0 0 0 4.6604 14.2045 0.5265 O 0 0 0 0 0 0 4.5147 12.8283 0.7616 N 0 0 0 0 0 0 1.2272 13.9987 -0.1260 N 0 0 0 0 0 0 2.2404 7.6986 0.8450 C 0 0 0 0 0 0 3.3144 7.0929 0.8611 O 0 0 0 0 0 0 1.0522 7.0907 0.8364 N 0 0 0 0 0 0 0.9419 5.7019 0.8141 N 0 0 0 0 0 0 -0.1962 5.0483 0.3701 C 0 0 0 0 0 0 -1.3227 5.6772 -0.0155 C 0 0 0 0 0 0 -0.0610 3.5833 0.2864 C 0 0 0 0 0 0 0.5398 2.8562 1.3372 C 0 0 0 0 0 0 0.6579 1.4561 1.2575 C 0 0 0 0 0 0 0.1750 0.7674 0.1288 C 0 0 0 0 0 0 -0.4369 1.4783 -0.9323 C 0 0 0 0 0 0 -0.5488 2.8797 -0.8368 C 0 0 0 0 0 0 -0.9385 0.8910 -2.0729 O 0 0 0 0 0 0 -0.8847 -0.5245 -2.1780 C 0 0 0 0 0 0 7.1887 9.6543 3.5705 H 0 0 0 0 0 0 5.7207 10.5795 3.8890 H 0 0 0 0 0 0 5.8727 8.9301 4.4648 H 0 0 0 0 0 0 4.3997 8.9301 2.5548 H 0 0 0 0 0 0 5.8351 8.0598 2.0973 H 0 0 0 0 0 0 7.7543 9.7302 1.4318 H 0 0 0 0 0 0 7.1441 9.0906 -0.0617 H 0 0 0 0 0 0 8.4957 11.1832 -0.3754 H 0 0 0 0 0 0 6.8584 11.4816 -0.9169 H 0 0 0 0 0 0 7.3969 12.0862 0.6501 H 0 0 0 0 0 0 4.7275 8.7820 -0.3152 H 0 0 0 0 0 0 4.8579 10.4469 -0.7374 H 0 0 0 0 0 0 0.5255 13.2753 -0.0565 H 0 0 0 0 0 0 0.8949 14.9315 -0.3314 H 0 0 0 0 0 0 0.1867 7.6139 0.8463 H 0 0 0 0 0 0 1.8077 5.1792 0.8986 H 0 0 0 0 0 0 -1.4344 6.7496 0.0118 H 0 0 0 0 0 0 -2.1749 5.1137 -0.3700 H 0 0 0 0 0 0 0.8967 3.3669 2.2196 H 0 0 0 0 0 0 1.1132 0.9054 2.0679 H 0 0 0 0 0 0 0.2814 -0.3064 0.1031 H 0 0 0 0 0 0 -1.0123 3.4176 -1.6506 H 0 0 0 0 0 0 -1.3373 -0.8327 -3.1205 H 0 0 0 0 0 0 0.1444 -0.8858 -2.1734 H 0 0 0 0 0 0 -1.4413 -1.0059 -1.3727 H 0 0 0 0 0 0 5.6496 9.9728 1.1744 N 0 3 0 0 0 0 5.5131 10.9114 1.5276 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 34 1 0 0 0 2 35 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 56 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 41 1 0 0 0 5 42 1 0 0 0 5 56 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 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 21 22 2 0 0 0 21 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 51 1 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 30 53 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 > ZINC02352011 > 38.4261 > 9.24386e-05 > 1 > ZINC02352011-166 $$$$ ZINC02368624 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1215 -0.5657 -2.2602 C 0 0 0 0 0 0 0.1065 -0.2098 -0.7823 C 0 0 0 0 0 0 -0.5183 0.9900 -0.3780 C 0 0 0 0 0 0 -0.5595 1.3520 0.9814 C 0 0 0 0 0 0 0.0254 0.5159 1.9492 C 0 0 0 0 0 0 0.6523 -0.6808 1.5543 C 0 0 0 0 0 0 0.7014 -1.0541 0.1929 C 0 0 0 0 0 0 1.3620 -2.3105 -0.1668 C 0 0 0 0 0 0 2.3709 -2.4077 -1.0453 N 0 0 0 0 0 0 2.7136 -3.7541 -1.1182 N 0 0 0 0 0 0 1.8933 -4.3855 -0.2764 C 0 0 0 0 0 0 1.0586 -3.5263 0.3209 N 0 0 0 0 0 0 0.0425 -3.8549 1.2496 N 0 0 0 0 0 0 1.8565 -6.1192 0.0401 S 0 0 0 0 0 0 3.1643 -6.6442 -1.1225 C 0 0 0 0 0 0 3.4403 -8.1480 -1.1406 C 0 0 0 0 0 0 4.0888 -8.6221 -2.0703 O 0 0 0 0 0 0 2.9478 -8.8604 -0.1142 N 0 0 0 0 0 0 3.0114 -10.2506 0.1702 C 0 0 0 0 0 0 3.8075 -11.1746 -0.5486 C 0 0 0 0 0 0 3.8239 -12.5405 -0.1998 C 0 0 0 0 0 0 3.0213 -12.9809 0.8776 C 0 0 0 0 0 0 2.2351 -12.0652 1.6009 C 0 0 0 0 0 0 2.2257 -10.6919 1.2571 C 0 0 0 0 0 0 1.4830 -9.7362 1.9229 O 0 0 0 0 0 0 0.6948 -10.1501 3.0296 C 0 0 0 0 0 0 4.6406 -13.3988 -0.9884 N 0 0 0 0 0 0 5.0385 -14.6608 -0.7524 C 0 0 0 0 0 0 4.7539 -15.3154 0.2466 O 0 0 0 0 0 0 5.9206 -15.2869 -1.8238 C 0 0 0 0 0 0 1.1274 -0.4508 -2.6658 H 0 0 0 0 0 0 -0.1962 -1.5968 -2.4171 H 0 0 0 0 0 0 -0.5464 0.0779 -2.8331 H 0 0 0 0 0 0 -0.9702 1.6430 -1.1110 H 0 0 0 0 0 0 -1.0387 2.2731 1.2809 H 0 0 0 0 0 0 -0.0037 0.7932 2.9931 H 0 0 0 0 0 0 1.1034 -1.3178 2.3017 H 0 0 0 0 0 0 -0.8338 -3.5512 0.8493 H 0 0 0 0 0 0 0.0179 -4.8643 1.3067 H 0 0 0 0 0 0 2.8898 -6.3339 -2.1315 H 0 0 0 0 0 0 4.0947 -6.1324 -0.8742 H 0 0 0 0 0 0 2.3947 -8.3299 0.5461 H 0 0 0 0 0 0 4.4233 -10.8477 -1.3712 H 0 0 0 0 0 0 2.9863 -14.0194 1.1700 H 0 0 0 0 0 0 1.6450 -12.4496 2.4179 H 0 0 0 0 0 0 0.1812 -9.2851 3.4491 H 0 0 0 0 0 0 -0.0668 -10.8712 2.7294 H 0 0 0 0 0 0 1.3112 -10.5817 3.8195 H 0 0 0 0 0 0 5.0062 -12.9858 -1.8318 H 0 0 0 0 0 0 5.4042 -15.3062 -2.7834 H 0 0 0 0 0 0 6.8488 -14.7259 -1.9318 H 0 0 0 0 0 0 6.1739 -16.3128 -1.5544 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 36 1 0 0 0 6 7 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 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 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 27 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 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 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 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02368624 > 10.0054 > 0.000129493 > 1 > ZINC02368624-167 $$$$ ZINC02370635 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7015 -1.9799 -11.6497 C 0 0 0 0 0 0 2.9857 -1.5413 -10.2121 C 0 0 0 0 0 0 1.7711 -1.0824 -9.6368 O 0 0 0 0 0 0 1.7949 -0.6235 -8.3381 C 0 0 0 0 0 0 0.5782 -0.1525 -7.8074 C 0 0 0 0 0 0 0.5054 0.3357 -6.4884 C 0 0 0 0 0 0 1.6560 0.3574 -5.6707 C 0 0 0 0 0 0 2.8785 -0.1085 -6.2001 C 0 0 0 0 0 0 2.9512 -0.5960 -7.5201 C 0 0 0 0 0 0 1.6051 0.8540 -4.2935 C 0 0 0 0 0 0 2.5988 1.5599 -3.7335 N 0 0 0 0 0 0 2.2103 1.8450 -2.4295 N 0 0 0 0 0 0 1.0095 1.2861 -2.2765 C 0 0 0 0 0 0 0.6147 0.6706 -3.3985 N 0 0 0 0 0 0 -0.5853 -0.0624 -3.5621 N 0 0 0 0 0 0 0.0316 1.3049 -0.8086 S 0 0 0 0 0 0 1.1390 2.3007 0.2517 C 0 0 0 0 0 0 0.6196 2.5606 1.6665 C 0 0 0 0 0 0 1.2861 3.2624 2.4228 O 0 0 0 0 0 0 -0.5604 2.0018 1.9883 N 0 0 0 0 0 0 -1.2956 2.0600 3.2027 C 0 0 0 0 0 0 -0.7277 2.4199 4.4483 C 0 0 0 0 0 0 -1.5193 2.4383 5.6135 C 0 0 0 0 0 0 -2.8906 2.1011 5.5544 C 0 0 0 0 0 0 -3.4476 1.7154 4.3174 C 0 0 0 0 0 0 -2.6576 1.6962 3.1516 C 0 0 0 0 0 0 -3.7451 2.1050 6.7877 C 0 0 0 0 0 0 -4.6915 1.3401 6.9281 O 0 0 0 0 0 0 -3.4652 3.0369 7.6893 N 0 0 0 0 0 0 3.6081 -2.3416 -12.1347 H 0 0 0 0 0 0 1.9642 -2.7826 -11.6736 H 0 0 0 0 0 0 2.3126 -1.1502 -12.2403 H 0 0 0 0 0 0 3.7321 -0.7453 -10.2125 H 0 0 0 0 0 0 3.3824 -2.3838 -9.6434 H 0 0 0 0 0 0 -0.3085 -0.1633 -8.4246 H 0 0 0 0 0 0 -0.4384 0.7023 -6.1127 H 0 0 0 0 0 0 3.7695 -0.0898 -5.5884 H 0 0 0 0 0 0 3.9080 -0.9412 -7.8805 H 0 0 0 0 0 0 -0.3289 -1.0373 -3.6307 H 0 0 0 0 0 0 -1.1120 0.0506 -2.7062 H 0 0 0 0 0 0 2.1048 1.8005 0.3323 H 0 0 0 0 0 0 1.3197 3.2649 -0.2252 H 0 0 0 0 0 0 -0.9970 1.5077 1.2240 H 0 0 0 0 0 0 0.3181 2.6730 4.5380 H 0 0 0 0 0 0 -1.0560 2.6985 6.5535 H 0 0 0 0 0 0 -4.4902 1.4336 4.2652 H 0 0 0 0 0 0 -3.1131 1.4017 2.2175 H 0 0 0 0 0 0 -2.7245 3.6941 7.5131 H 0 0 0 0 0 0 -4.0417 3.0845 8.5128 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 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 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 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02370635 > -9.41944 > 0.000122415 > 1 > ZINC02370635-168 $$$$ ZINC02373588 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.8473 -0.8540 1.9646 C 0 0 0 0 0 0 1.9677 -0.2542 0.8664 C 0 0 0 0 0 0 1.6821 1.0937 1.2099 O 0 0 0 0 0 0 0.8803 1.8297 0.3652 C 0 0 0 0 0 0 0.3435 1.3433 -0.8526 C 0 0 0 0 0 0 -0.4683 2.1703 -1.6524 C 0 0 0 0 0 0 -0.7497 3.4890 -1.2490 C 0 0 0 0 0 0 -0.2186 3.9901 -0.0411 C 0 0 0 0 0 0 0.5893 3.1515 0.7566 C 0 0 0 0 0 0 -0.4914 5.3589 0.3974 C 0 0 0 0 0 0 -0.7342 5.6865 1.6750 N 0 0 0 0 0 0 -0.9359 7.0619 1.7102 N 0 0 0 0 0 0 -0.7924 7.4834 0.4534 C 0 0 0 0 0 0 -0.5196 6.4644 -0.3715 N 0 0 0 0 0 0 -0.2643 6.5671 -1.7602 N 0 0 0 0 0 0 -0.9214 9.1509 -0.1069 S 0 0 0 0 0 0 -1.1841 9.9674 1.5069 C 0 0 0 0 0 0 -1.3428 11.4864 1.4382 C 0 0 0 0 0 0 -1.2402 12.1425 2.4716 O 0 0 0 0 0 0 -1.5834 12.0110 0.2238 N 0 0 0 0 0 0 -1.7759 13.3655 -0.1590 C 0 0 0 0 0 0 -2.1545 14.3886 0.7427 C 0 0 0 0 0 0 -2.3439 15.7074 0.2850 C 0 0 0 0 0 0 -2.1557 16.0271 -1.0788 C 0 0 0 0 0 0 -1.8068 15.0003 -1.9805 C 0 0 0 0 0 0 -1.6176 13.6811 -1.5247 C 0 0 0 0 0 0 -2.3634 17.4244 -1.5847 C 0 0 0 0 0 0 -2.7583 17.6549 -2.7212 O 0 0 0 0 0 0 -2.0225 18.4025 -0.7560 N 0 0 0 0 0 0 3.7810 -0.2998 2.0622 H 0 0 0 0 0 0 2.3393 -0.8259 2.9288 H 0 0 0 0 0 0 3.0941 -1.8926 1.7449 H 0 0 0 0 0 0 1.0446 -0.8297 0.7807 H 0 0 0 0 0 0 2.4917 -0.3009 -0.0895 H 0 0 0 0 0 0 0.5373 0.3381 -1.1943 H 0 0 0 0 0 0 -0.8785 1.7901 -2.5768 H 0 0 0 0 0 0 -1.3817 4.1116 -1.8658 H 0 0 0 0 0 0 0.9929 3.5266 1.6865 H 0 0 0 0 0 0 -0.3966 7.5390 -2.0066 H 0 0 0 0 0 0 0.7138 6.3536 -1.8961 H 0 0 0 0 0 0 -2.0763 9.5554 1.9798 H 0 0 0 0 0 0 -0.3428 9.7400 2.1630 H 0 0 0 0 0 0 -1.5616 11.3331 -0.5236 H 0 0 0 0 0 0 -2.3190 14.1823 1.7899 H 0 0 0 0 0 0 -2.6506 16.4645 0.9913 H 0 0 0 0 0 0 -1.6830 15.2295 -3.0300 H 0 0 0 0 0 0 -1.3458 12.9164 -2.2376 H 0 0 0 0 0 0 -1.6372 18.1797 0.1459 H 0 0 0 0 0 0 -2.1212 19.3504 -1.0794 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 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 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 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02373588 > -11.1988 > 0.000119928 > 1 > ZINC02373588-169 $$$$ ZINC02375333 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.7323 0.5030 -10.7878 C 0 0 0 0 0 0 1.9651 -0.7223 -9.8821 C 0 0 0 0 0 0 3.3094 -1.3613 -10.2933 C 0 0 0 0 0 0 0.8559 -1.7628 -10.1330 C 0 0 0 0 0 0 1.9356 -0.2838 -8.4065 C 0 0 0 0 0 0 0.7669 0.3160 -7.8815 C 0 0 0 0 0 0 0.7039 0.7314 -6.5375 C 0 0 0 0 0 0 1.8112 0.5539 -5.6820 C 0 0 0 0 0 0 2.9827 -0.0371 -6.1982 C 0 0 0 0 0 0 3.0455 -0.4526 -7.5427 C 0 0 0 0 0 0 1.7661 0.9705 -4.2790 C 0 0 0 0 0 0 2.8118 1.5200 -3.6431 N 0 0 0 0 0 0 2.4075 1.7693 -2.3363 N 0 0 0 0 0 0 1.1453 1.3463 -2.2586 C 0 0 0 0 0 0 0.7267 0.8512 -3.4303 N 0 0 0 0 0 0 -0.5417 0.2741 -3.6800 N 0 0 0 0 0 0 0.1196 1.3887 -0.8241 S 0 0 0 0 0 0 1.2929 2.1783 0.3345 C 0 0 0 0 0 0 0.7514 2.4102 1.7460 C 0 0 0 0 0 0 1.4682 2.9705 2.5711 O 0 0 0 0 0 0 -0.5020 1.9878 1.9884 N 0 0 0 0 0 0 -1.2745 2.0611 3.1785 C 0 0 0 0 0 0 -0.7189 2.2636 4.4645 C 0 0 0 0 0 0 -1.5504 2.3080 5.6009 C 0 0 0 0 0 0 -2.9494 2.1543 5.4724 C 0 0 0 0 0 0 -3.4979 1.9243 4.1936 C 0 0 0 0 0 0 -2.6681 1.8793 3.0565 C 0 0 0 0 0 0 -3.8479 2.1883 6.6736 C 0 0 0 0 0 0 -4.8884 1.5442 6.7286 O 0 0 0 0 0 0 -3.4909 3.0160 7.6468 N 0 0 0 0 0 0 2.4926 1.2663 -10.6178 H 0 0 0 0 0 0 1.7705 0.2321 -11.8434 H 0 0 0 0 0 0 0.7617 0.9666 -10.6126 H 0 0 0 0 0 0 3.5268 -2.2554 -9.7077 H 0 0 0 0 0 0 3.3003 -1.6632 -11.3412 H 0 0 0 0 0 0 4.1405 -0.6654 -10.1719 H 0 0 0 0 0 0 -0.1383 -1.3598 -9.9412 H 0 0 0 0 0 0 0.8639 -2.1130 -11.1657 H 0 0 0 0 0 0 0.9836 -2.6348 -9.4904 H 0 0 0 0 0 0 -0.0968 0.4677 -8.5114 H 0 0 0 0 0 0 -0.1986 1.1970 -6.1696 H 0 0 0 0 0 0 3.8426 -0.1715 -5.5571 H 0 0 0 0 0 0 3.9665 -0.8979 -7.8849 H 0 0 0 0 0 0 -0.3861 -0.7037 -3.8817 H 0 0 0 0 0 0 -1.0584 0.3251 -2.8123 H 0 0 0 0 0 0 2.1898 1.5627 0.4127 H 0 0 0 0 0 0 1.6035 3.1418 -0.0715 H 0 0 0 0 0 0 -0.9642 1.6037 1.1773 H 0 0 0 0 0 0 0.3458 2.3739 4.6065 H 0 0 0 0 0 0 -1.0980 2.4451 6.5717 H 0 0 0 0 0 0 -4.5646 1.7827 4.0868 H 0 0 0 0 0 0 -3.1172 1.7068 2.0893 H 0 0 0 0 0 0 -2.6664 3.5822 7.5417 H 0 0 0 0 0 0 -4.0910 3.0840 8.4519 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 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 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 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 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02375333 > -12.5338 > 0.000140339 > 1 > ZINC02375333-170 $$$$ ZINC02378743 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -15.2107 14.1564 -0.1970 C 0 0 0 0 0 0 -14.3681 13.0948 -0.9060 C 0 0 0 0 0 0 -13.1579 12.9280 -0.1817 O 0 0 0 0 0 0 -12.2342 12.0205 -0.6516 C 0 0 0 0 0 0 -11.0348 11.8986 0.0767 C 0 0 0 0 0 0 -10.0318 10.9964 -0.3277 C 0 0 0 0 0 0 -10.2147 10.1922 -1.4734 C 0 0 0 0 0 0 -11.4127 10.3149 -2.2093 C 0 0 0 0 0 0 -12.4156 11.2182 -1.8051 C 0 0 0 0 0 0 -9.1897 9.2414 -1.9109 C 0 0 0 0 0 0 -8.9126 9.0080 -3.2025 N 0 0 0 0 0 0 -7.9068 8.0488 -3.2356 N 0 0 0 0 0 0 -7.6433 7.7530 -1.9625 C 0 0 0 0 0 0 -8.4141 8.4644 -1.1299 N 0 0 0 0 0 0 -8.4244 8.3591 0.2819 N 0 0 0 0 0 0 -6.4613 6.5752 -1.3904 S 0 0 0 0 0 0 -5.7871 6.0490 -3.0063 C 0 0 0 0 0 0 -4.6790 4.9973 -2.9339 C 0 0 0 0 0 0 -4.1487 4.6236 -3.9766 O 0 0 0 0 0 0 -4.3488 4.5532 -1.7082 N 0 0 0 0 0 0 -3.3760 3.5965 -1.3104 C 0 0 0 0 0 0 -3.0420 3.5502 0.0586 C 0 0 0 0 0 0 -2.0983 2.6223 0.5382 C 0 0 0 0 0 0 -1.4784 1.7093 -0.3473 C 0 0 0 0 0 0 -1.8114 1.7568 -1.7168 C 0 0 0 0 0 0 -2.7551 2.6848 -2.1964 C 0 0 0 0 0 0 -0.5040 0.7539 0.0531 N 0 0 0 0 0 0 -0.2186 0.2896 1.2818 C 0 0 0 0 0 0 -0.7974 0.6210 2.3127 O 0 0 0 0 0 0 0.9021 -0.7383 1.3571 C 0 0 0 0 0 0 -16.1537 14.3198 -0.7187 H 0 0 0 0 0 0 -15.4398 13.8536 0.8248 H 0 0 0 0 0 0 -14.6814 15.1085 -0.1536 H 0 0 0 0 0 0 -14.1597 13.4146 -1.9283 H 0 0 0 0 0 0 -14.9208 12.1548 -0.9463 H 0 0 0 0 0 0 -10.8834 12.5100 0.9544 H 0 0 0 0 0 0 -9.1172 10.9337 0.2431 H 0 0 0 0 0 0 -11.5629 9.7117 -3.0937 H 0 0 0 0 0 0 -13.3141 11.2768 -2.3999 H 0 0 0 0 0 0 -9.2958 7.9171 0.5387 H 0 0 0 0 0 0 -7.6792 7.7218 0.5297 H 0 0 0 0 0 0 -5.3933 6.9205 -3.5309 H 0 0 0 0 0 0 -6.5950 5.6478 -3.6192 H 0 0 0 0 0 0 -4.8561 5.0097 -0.9642 H 0 0 0 0 0 0 -3.5004 4.2322 0.7594 H 0 0 0 0 0 0 -1.8620 2.6363 1.5914 H 0 0 0 0 0 0 -1.3534 1.0753 -2.4183 H 0 0 0 0 0 0 -2.9895 2.6709 -3.2499 H 0 0 0 0 0 0 0.0215 0.3339 -0.6961 H 0 0 0 0 0 0 1.8297 -0.3252 0.9609 H 0 0 0 0 0 0 1.0774 -1.0323 2.3925 H 0 0 0 0 0 0 0.6411 -1.6322 0.7908 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 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 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 40 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 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 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 27 1 0 0 0 25 26 1 0 0 0 25 47 1 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 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02378743 > 6.49851 > 8.79716e-05 > 1 > ZINC02378743-171 $$$$ ZINC02379382 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8895 -0.6059 1.4287 C 0 0 0 0 0 0 2.6167 -0.2767 0.6422 C 0 0 0 0 0 0 1.4554 -1.1951 1.0567 C 0 0 0 0 0 0 2.3008 1.0802 0.9366 O 0 0 0 0 0 0 1.4422 1.7873 0.1201 C 0 0 0 0 0 0 0.8923 1.3011 -1.0922 C 0 0 0 0 0 0 0.0258 2.1070 -1.8553 C 0 0 0 0 0 0 -0.2975 3.4063 -1.4222 C 0 0 0 0 0 0 0.2465 3.9085 -0.2208 C 0 0 0 0 0 0 1.1091 3.0905 0.5397 C 0 0 0 0 0 0 -0.0683 5.2578 0.2484 C 0 0 0 0 0 0 -0.2933 5.5542 1.5368 N 0 0 0 0 0 0 -0.5465 6.9200 1.6008 N 0 0 0 0 0 0 -0.4487 7.3679 0.3488 C 0 0 0 0 0 0 -0.1573 6.3740 -0.5001 N 0 0 0 0 0 0 0.0620 6.5094 -1.8921 N 0 0 0 0 0 0 -0.6553 9.0382 -0.1790 S 0 0 0 0 0 0 -0.8335 9.8268 1.4598 C 0 0 0 0 0 0 -1.0240 11.3429 1.4199 C 0 0 0 0 0 0 -0.7982 11.9985 2.4333 O 0 0 0 0 0 0 -1.4276 11.8655 0.2485 N 0 0 0 0 0 0 -1.6979 13.2170 -0.0958 C 0 0 0 0 0 0 -2.0058 14.2202 0.8527 C 0 0 0 0 0 0 -2.2861 15.5352 0.4350 C 0 0 0 0 0 0 -2.2761 15.8693 -0.9398 C 0 0 0 0 0 0 -1.9664 14.8674 -1.8829 C 0 0 0 0 0 0 -1.6897 13.5517 -1.4655 C 0 0 0 0 0 0 -2.5246 17.1792 -1.4334 N 0 0 0 0 0 0 -3.1774 18.1961 -0.8449 C 0 0 0 0 0 0 -3.7157 18.1423 0.2570 O 0 0 0 0 0 0 -3.2551 19.4874 -1.6478 C 0 0 0 0 0 0 3.7347 -0.4804 2.5007 H 0 0 0 0 0 0 4.2092 -1.6332 1.2529 H 0 0 0 0 0 0 4.7078 0.0515 1.1340 H 0 0 0 0 0 0 2.8505 -0.4047 -0.4149 H 0 0 0 0 0 0 0.5418 -0.9700 0.5078 H 0 0 0 0 0 0 1.6984 -2.2417 0.8730 H 0 0 0 0 0 0 1.2323 -1.0860 2.1184 H 0 0 0 0 0 0 1.1125 0.3109 -1.4588 H 0 0 0 0 0 0 -0.3943 1.7249 -2.7745 H 0 0 0 0 0 0 -0.9710 4.0126 -2.0106 H 0 0 0 0 0 0 1.5233 3.4673 1.4644 H 0 0 0 0 0 0 -0.0779 7.4865 -2.1118 H 0 0 0 0 0 0 1.0366 6.3009 -2.0578 H 0 0 0 0 0 0 -1.6873 9.3924 1.9810 H 0 0 0 0 0 0 0.0506 9.6067 2.0597 H 0 0 0 0 0 0 -1.4836 11.1902 -0.4991 H 0 0 0 0 0 0 -2.0392 14.0053 1.9104 H 0 0 0 0 0 0 -2.5016 16.2738 1.1928 H 0 0 0 0 0 0 -1.9465 15.0959 -2.9382 H 0 0 0 0 0 0 -1.4631 12.8028 -2.2100 H 0 0 0 0 0 0 -2.2061 17.3588 -2.3712 H 0 0 0 0 0 0 -3.8056 19.3298 -2.5751 H 0 0 0 0 0 0 -3.7706 20.2586 -1.0745 H 0 0 0 0 0 0 -2.2562 19.8532 -1.8850 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 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 11 1 0 0 0 10 42 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 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 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 31 55 1 0 0 0 M END > ZINC02379382 > 3.88585 > 8.82867e-05 > 1 > ZINC02379382-172 $$$$ ZINC02382511 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.2906 0.3758 -12.3676 C 0 0 0 0 0 0 -1.6175 1.4074 -11.3002 C 0 0 0 0 0 0 -2.5950 2.3181 -11.4734 C 0 0 0 0 0 0 -2.9299 3.3323 -10.4477 C 0 0 0 0 0 0 -3.8299 4.1521 -10.6076 O 0 0 0 0 0 0 -2.1800 3.3022 -9.3044 O 0 0 0 0 0 0 -1.1741 2.3863 -9.0859 C 0 0 0 0 0 0 -0.8435 1.4079 -10.0489 C 0 0 0 0 0 0 0.1964 0.4918 -9.7785 C 0 0 0 0 0 0 0.8945 0.5481 -8.5569 C 0 0 0 0 0 0 0.5634 1.5147 -7.5842 C 0 0 0 0 0 0 -0.4697 2.4412 -7.8668 C 0 0 0 0 0 0 1.3217 1.5138 -6.3793 N 0 0 0 0 0 0 1.0368 2.0856 -5.1968 C 0 0 0 0 0 0 0.0234 2.7487 -4.9617 O 0 0 0 0 0 0 2.0781 1.8870 -4.0707 C 0 0 1 0 0 0 2.5208 0.8915 -4.1382 H 0 0 0 0 0 0 3.1661 2.9708 -4.1664 C 0 0 0 0 0 0 3.5403 3.2930 -2.7295 C 0 0 0 0 0 0 2.2880 2.9781 -1.9113 C 0 0 0 0 0 0 1.5017 2.0423 -2.7199 N 0 0 0 0 0 0 0.3933 1.3927 -2.2955 C 0 0 0 0 0 0 -0.0923 0.4279 -2.8873 O 0 0 0 0 0 0 -0.3707 1.8822 -1.0658 C 0 0 2 0 0 0 -0.2099 2.9487 -0.9068 H 0 0 0 0 0 0 0.0308 1.0919 0.1947 C 0 0 0 0 0 0 -0.8508 1.4103 1.3871 C 0 0 0 0 0 0 -0.7446 2.6621 2.0310 C 0 0 0 0 0 0 -1.5905 2.9723 3.1128 C 0 0 0 0 0 0 -2.5408 2.0336 3.5570 C 0 0 0 0 0 0 -2.6413 0.7802 2.9243 C 0 0 0 0 0 0 -1.7976 0.4665 1.8419 C 0 0 0 0 0 0 -1.8828 0.7500 -1.7344 H 0 0 0 0 0 0 -2.3561 1.7945 -0.5164 H 0 0 0 0 0 0 -1.4277 -0.6345 -11.9808 H 0 0 0 0 0 0 -1.9363 0.4874 -13.2396 H 0 0 0 0 0 0 -0.2588 0.4846 -12.7035 H 0 0 0 0 0 0 -3.1758 2.3371 -12.3836 H 0 0 0 0 0 0 0.4696 -0.2620 -10.5018 H 0 0 0 0 0 0 1.6845 -0.1672 -8.3780 H 0 0 0 0 0 0 -0.7427 3.2171 -7.1687 H 0 0 0 0 0 0 2.1697 0.9694 -6.4057 H 0 0 0 0 0 0 4.0259 2.6482 -4.7553 H 0 0 0 0 0 0 2.7775 3.8770 -4.6376 H 0 0 0 0 0 0 4.3541 2.6363 -2.4165 H 0 0 0 0 0 0 3.8861 4.3202 -2.6012 H 0 0 0 0 0 0 1.7201 3.8970 -1.7567 H 0 0 0 0 0 0 2.5547 2.5690 -0.9357 H 0 0 0 0 0 0 0.0041 0.0165 0.0034 H 0 0 0 0 0 0 1.0644 1.3131 0.4666 H 0 0 0 0 0 0 -0.0125 3.3926 1.7154 H 0 0 0 0 0 0 -1.5059 3.9271 3.6139 H 0 0 0 0 0 0 -3.1827 2.2695 4.3951 H 0 0 0 0 0 0 -3.3601 0.0556 3.2827 H 0 0 0 0 0 0 -1.8808 -0.5094 1.3829 H 0 0 0 0 0 0 -1.8044 1.6867 -1.3556 N 0 3 0 0 0 0 -2.0916 2.3296 -2.0797 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 6 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 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 26 1 0 0 0 24 56 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 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02382511 > 16_R_21_14_18_17 > 24_S_56_22_26_25 > 0.122353 > 9.86772e-05 > 1 > 16_R_21_14_18_17 > 24_S_56_22_26_25 > 16_R_21_14_18_17 > 24_S_56_22_26_25 > ZINC02382511-173 $$$$ ZINC02384342 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.1891 -0.1953 -0.2797 C 0 0 0 0 0 0 2.1884 -0.1749 0.8872 C 0 0 0 0 0 0 2.7770 -0.8445 2.1330 C 0 0 0 0 0 0 1.8898 1.1682 1.2539 O 0 0 0 0 0 0 0.9904 1.9075 0.5134 C 0 0 0 0 0 0 0.2841 1.4283 -0.6180 C 0 0 0 0 0 0 -0.6170 2.2659 -1.3029 C 0 0 0 0 0 0 -0.8224 3.5890 -0.8698 C 0 0 0 0 0 0 -0.1251 4.0833 0.2532 C 0 0 0 0 0 0 0.7716 3.2338 0.9359 C 0 0 0 0 0 0 -0.3162 5.4563 0.7209 C 0 0 0 0 0 0 -0.3788 5.7885 2.0187 N 0 0 0 0 0 0 -0.5540 7.1668 2.0770 N 0 0 0 0 0 0 -0.5764 7.5850 0.8111 C 0 0 0 0 0 0 -0.4327 6.5614 -0.0402 N 0 0 0 0 0 0 -0.3666 6.6591 -1.4510 N 0 0 0 0 0 0 -0.7562 9.2537 0.2687 S 0 0 0 0 0 0 -0.7843 10.0755 1.9009 C 0 0 0 0 0 0 -0.9283 11.5967 1.8498 C 0 0 0 0 0 0 -0.6740 12.2524 2.8569 O 0 0 0 0 0 0 -1.3270 12.1234 0.6786 N 0 0 0 0 0 0 -1.5505 13.4802 0.3218 C 0 0 0 0 0 0 -1.7858 14.5099 1.2639 C 0 0 0 0 0 0 -2.0171 15.8309 0.8325 C 0 0 0 0 0 0 -2.0144 16.1461 -0.5453 C 0 0 0 0 0 0 -1.8086 15.1132 -1.4833 C 0 0 0 0 0 0 -1.5778 13.7918 -1.0537 C 0 0 0 0 0 0 -2.2694 17.5458 -1.0221 C 0 0 0 0 0 0 -2.8140 17.7809 -2.0939 O 0 0 0 0 0 0 -1.8031 18.5196 -0.2515 N 0 0 0 0 0 0 4.1079 0.3281 -0.0141 H 0 0 0 0 0 0 3.4541 -1.2175 -0.5503 H 0 0 0 0 0 0 2.7867 0.2855 -1.1704 H 0 0 0 0 0 0 1.2818 -0.7217 0.6269 H 0 0 0 0 0 0 2.0642 -0.8214 2.9578 H 0 0 0 0 0 0 3.0283 -1.8877 1.9408 H 0 0 0 0 0 0 3.6824 -0.3355 2.4648 H 0 0 0 0 0 0 0.4131 0.4217 -0.9836 H 0 0 0 0 0 0 -1.1543 1.8903 -2.1616 H 0 0 0 0 0 0 -1.5235 4.2199 -1.3969 H 0 0 0 0 0 0 1.3025 3.6042 1.8015 H 0 0 0 0 0 0 -0.5158 7.6328 -1.6799 H 0 0 0 0 0 0 0.5805 6.4298 -1.7178 H 0 0 0 0 0 0 -1.6096 9.6774 2.4922 H 0 0 0 0 0 0 0.1352 9.8361 2.4368 H 0 0 0 0 0 0 -1.4188 11.4443 -0.0624 H 0 0 0 0 0 0 -1.8072 14.3071 2.3243 H 0 0 0 0 0 0 -2.2122 16.5932 1.5719 H 0 0 0 0 0 0 -1.8276 15.3393 -2.5405 H 0 0 0 0 0 0 -1.4183 13.0223 -1.7949 H 0 0 0 0 0 0 -1.3003 18.2920 0.5893 H 0 0 0 0 0 0 -1.9315 19.4685 -0.5612 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 34 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 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 11 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 22 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 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02384342 > -13.2261 > 0.000108016 > 1 > ZINC02384342-174 $$$$ ZINC02388049 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.4199 11.0896 -0.0976 C 0 0 0 0 0 0 4.3644 11.1354 -1.3170 C 0 0 2 0 0 0 4.9521 12.0537 -1.2507 H 0 0 0 0 0 0 3.5130 11.2036 -2.6044 C 0 0 0 0 0 0 4.3801 11.2596 -3.8661 C 0 0 0 0 0 0 5.3416 10.0696 -3.8841 C 0 0 0 0 0 0 6.1773 10.0264 -2.5962 C 0 0 0 0 0 0 6.1095 9.7649 -0.1312 C 0 0 0 0 0 0 6.9301 8.4989 -0.1479 C 0 0 0 0 0 0 6.5330 7.1888 -0.2228 C 0 0 0 0 0 0 7.6606 6.3754 -0.1586 N 0 0 0 0 0 0 8.7184 7.1145 -0.0631 N 0 0 0 0 0 0 8.3182 8.4103 -0.0616 N 0 0 0 0 0 0 9.2800 9.4513 -0.0263 C 0 0 0 0 0 0 10.5288 9.3951 0.6711 C 0 0 0 0 0 0 11.1825 10.5132 0.5067 N 0 0 0 0 0 0 10.3540 11.2991 -0.3102 O 0 0 0 0 0 0 9.1713 10.6116 -0.6271 N 0 0 0 0 0 0 11.0495 8.3618 1.4619 N 0 0 0 0 0 0 5.1345 6.7049 -0.4078 C 0 0 0 0 0 0 4.2283 7.4781 -0.7390 O 0 0 0 0 0 0 4.9560 5.4010 -0.1875 N 0 0 0 0 0 0 3.7106 4.7962 -0.3350 N 0 0 0 0 0 0 3.5715 3.4313 -0.4979 C 0 0 0 0 0 0 4.5042 2.4637 -0.5061 C 0 0 0 0 0 0 3.9085 1.0858 -0.7327 C 0 0 0 0 0 0 2.4469 1.4486 -0.8577 C 0 0 0 0 0 0 2.2650 2.8250 -0.7166 C 0 0 0 0 0 0 0.9835 3.4011 -0.7914 C 0 0 0 0 0 0 -0.1186 2.5454 -1.0163 C 0 0 0 0 0 0 0.0690 1.1493 -1.1607 C 0 0 0 0 0 0 1.3615 0.5847 -1.0818 C 0 0 0 0 0 0 3.9377 11.2724 0.8441 H 0 0 0 0 0 0 2.6572 11.8671 -0.1696 H 0 0 0 0 0 0 2.8966 10.1348 -0.0232 H 0 0 0 0 0 0 2.8454 10.3413 -2.6600 H 0 0 0 0 0 0 2.8650 12.0821 -2.5802 H 0 0 0 0 0 0 3.7503 11.2495 -4.7577 H 0 0 0 0 0 0 4.9396 12.1964 -3.8966 H 0 0 0 0 0 0 4.7816 9.1397 -4.0010 H 0 0 0 0 0 0 5.9985 10.1387 -4.7534 H 0 0 0 0 0 0 6.8322 10.8987 -2.5469 H 0 0 0 0 0 0 6.8298 9.1542 -2.6497 H 0 0 0 0 0 0 5.4366 9.6771 0.7207 H 0 0 0 0 0 0 6.7148 10.6464 0.0742 H 0 0 0 0 0 0 10.6214 7.4495 1.5252 H 0 0 0 0 0 0 11.9805 8.4511 1.8465 H 0 0 0 0 0 0 5.7260 4.7974 0.0712 H 0 0 0 0 0 0 2.9097 5.4045 -0.4561 H 0 0 0 0 0 0 5.5666 2.6022 -0.3755 H 0 0 0 0 0 0 4.0866 0.4266 0.1175 H 0 0 0 0 0 0 4.2878 0.6296 -1.6475 H 0 0 0 0 0 0 0.8367 4.4639 -0.6788 H 0 0 0 0 0 0 -1.1154 2.9577 -1.0774 H 0 0 0 0 0 0 -0.7843 0.5083 -1.3311 H 0 0 0 0 0 0 1.5093 -0.4803 -1.1894 H 0 0 0 0 0 0 5.3163 9.9782 -1.3769 N 0 3 1 0 0 0 4.7345 9.1462 -1.4549 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 57 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 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 42 1 0 0 0 7 43 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 57 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 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 24 28 1 0 0 0 24 25 2 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 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 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02388049 > 2_R_57_4_1_3 > 57_S_2_8_7_58 > 66.8913 > 7.62491e-05 > 1 > 2_R_57_4_1_3 > 57_S_2_8_7_58 > 2_R_57_4_1_3 > 57_S_2_8_7_58 > ZINC02388049-175 $$$$ ZINC02393796 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.8141 2.0741 -10.7984 C 0 0 0 0 0 0 7.6220 1.8513 -9.8778 C 0 0 0 0 0 0 6.9869 0.8043 -9.9648 O 0 0 0 0 0 0 7.3476 2.8544 -9.0258 N 0 0 0 0 0 0 6.3182 2.9619 -8.0497 C 0 0 0 0 0 0 6.0985 4.2354 -7.4852 C 0 0 0 0 0 0 5.1073 4.4282 -6.5043 C 0 0 0 0 0 0 4.3124 3.3424 -6.0673 C 0 0 0 0 0 0 4.5435 2.0656 -6.6190 C 0 0 0 0 0 0 5.5354 1.8726 -7.5989 C 0 0 0 0 0 0 3.2970 3.4441 -5.0776 N 0 0 0 0 0 0 2.7270 4.5283 -4.5222 C 0 0 0 0 0 0 3.0158 5.6892 -4.7992 O 0 0 0 0 0 0 1.6458 4.2675 -3.4730 C 0 0 0 0 0 0 1.0135 2.5531 -3.4324 S 0 0 0 0 0 0 -0.1775 2.7363 -2.1447 C 0 0 0 0 0 0 -0.3828 3.8315 -1.4123 N 0 0 0 0 0 0 -1.4194 3.5173 -0.5409 N 0 0 0 0 0 0 -1.7718 2.2479 -0.7926 C 0 0 0 0 0 0 -1.0131 1.7520 -1.7893 N 0 0 0 0 0 0 -1.0941 0.4752 -2.3955 N 0 0 0 0 0 0 -2.8468 1.5607 -0.0748 C 0 0 0 0 0 0 -2.7409 0.1996 0.2762 C 0 0 0 0 0 0 -3.7902 -0.4422 0.9590 C 0 0 0 0 0 0 -4.9654 0.2689 1.3065 C 0 0 0 0 0 0 -5.0758 1.6369 0.9655 C 0 0 0 0 0 0 -4.0128 2.2721 0.2764 C 0 0 0 0 0 0 -6.2396 2.2816 1.3310 O 0 0 0 0 0 0 -6.3524 3.6736 1.0758 C 0 0 0 0 0 0 -6.0314 -0.2988 1.9729 O 0 0 0 0 0 0 -5.9453 -1.6634 2.3535 C 0 0 0 0 0 0 9.7226 2.2356 -10.2184 H 0 0 0 0 0 0 8.9692 1.2023 -11.4349 H 0 0 0 0 0 0 8.6455 2.9374 -11.4419 H 0 0 0 0 0 0 7.9381 3.6646 -9.1184 H 0 0 0 0 0 0 6.6858 5.0853 -7.7999 H 0 0 0 0 0 0 4.9823 5.4214 -6.1012 H 0 0 0 0 0 0 3.9601 1.2149 -6.2989 H 0 0 0 0 0 0 5.6779 0.8745 -7.9840 H 0 0 0 0 0 0 2.8963 2.5735 -4.7610 H 0 0 0 0 0 0 0.8154 4.9494 -3.6612 H 0 0 0 0 0 0 2.0537 4.5259 -2.4952 H 0 0 0 0 0 0 -1.9468 0.4596 -2.9373 H 0 0 0 0 0 0 -0.3240 0.4165 -3.0485 H 0 0 0 0 0 0 -1.8495 -0.3588 0.0305 H 0 0 0 0 0 0 -3.6674 -1.4847 1.2078 H 0 0 0 0 0 0 -4.0685 3.3146 0.0024 H 0 0 0 0 0 0 -5.5649 4.2372 1.5781 H 0 0 0 0 0 0 -6.3257 3.8863 0.0064 H 0 0 0 0 0 0 -7.3081 4.0318 1.4583 H 0 0 0 0 0 0 -5.8453 -2.3144 1.4841 H 0 0 0 0 0 0 -5.1111 -1.8356 3.0349 H 0 0 0 0 0 0 -6.8594 -1.9484 2.8742 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 10 2 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 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 10 39 1 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 41 1 0 0 0 14 42 1 0 0 0 15 16 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 22 1 0 0 0 20 21 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 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 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02393796 > 10.5227 > 0.000119251 > 1 > ZINC02393796-176 $$$$ ZINC02416419 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.9258 5.2091 0.5224 C 0 0 0 0 0 0 2.4580 4.8382 0.3043 C 0 0 0 0 0 0 2.3120 3.4433 0.5281 O 0 0 0 0 0 0 1.0583 2.8887 0.3987 C 0 0 0 0 0 0 0.9453 1.5080 0.6486 C 0 0 0 0 0 0 -0.3007 0.8592 0.5606 C 0 0 0 0 0 0 -1.4642 1.5796 0.2152 C 0 0 0 0 0 0 -1.3491 2.9596 -0.0542 C 0 0 0 0 0 0 -0.1046 3.6125 0.0390 C 0 0 0 0 0 0 -2.7838 0.9073 0.1805 C 0 0 0 0 0 0 -3.1110 0.0173 -0.8775 C 0 0 0 0 0 0 -4.3803 -0.5969 -0.8645 C 0 0 0 0 0 0 -5.2964 -0.3851 0.0942 N 0 0 0 0 0 0 -5.0034 0.4659 1.0953 C 0 0 0 0 0 0 -3.7554 1.1338 1.2028 C 0 0 0 0 0 0 -3.5081 2.0992 2.3396 C 0 0 0 0 0 0 -4.3379 2.9686 2.5943 O 0 0 0 0 0 0 -2.3716 1.9094 3.0329 N 0 0 0 0 0 0 -1.8315 2.7087 4.0736 C 0 0 0 0 0 0 -0.4266 2.7461 4.2042 C 0 0 0 0 0 0 0.1743 3.5049 5.2270 C 0 0 0 0 0 0 -0.6262 4.2240 6.1345 C 0 0 0 0 0 0 -2.0286 4.1813 6.0191 C 0 0 0 0 0 0 -2.6317 3.4244 4.9958 C 0 0 0 0 0 0 -6.1246 0.6242 2.1118 C 0 0 0 0 0 0 -4.9119 -1.7305 -2.1188 S 0 0 0 0 0 0 -6.6087 -2.2334 -1.6748 C 0 0 0 0 0 0 -7.2476 -3.2164 -2.6537 C 0 0 0 0 0 0 -8.3657 -3.6696 -2.4470 O 0 0 0 0 0 0 -6.5587 -3.5654 -3.7345 N 0 0 0 0 0 0 -2.1698 -0.2487 -1.9625 C 0 0 0 0 0 0 -1.4206 -0.4585 -2.8192 N 0 0 0 0 0 0 4.0877 6.2748 0.3607 H 0 0 0 0 0 0 4.2411 4.9717 1.5385 H 0 0 0 0 0 0 4.5718 4.6631 -0.1653 H 0 0 0 0 0 0 2.1626 5.0935 -0.7146 H 0 0 0 0 0 0 1.8306 5.4032 0.9956 H 0 0 0 0 0 0 1.8281 0.9438 0.9130 H 0 0 0 0 0 0 -0.3605 -0.2012 0.7603 H 0 0 0 0 0 0 -2.2297 3.5297 -0.3154 H 0 0 0 0 0 0 -0.0715 4.6719 -0.1648 H 0 0 0 0 0 0 -1.7562 1.1990 2.6730 H 0 0 0 0 0 0 0.2049 2.2062 3.5132 H 0 0 0 0 0 0 1.2507 3.5362 5.3138 H 0 0 0 0 0 0 -0.1656 4.8067 6.9194 H 0 0 0 0 0 0 -2.6455 4.7290 6.7166 H 0 0 0 0 0 0 -3.7101 3.4013 4.9363 H 0 0 0 0 0 0 -6.5679 1.6173 2.0350 H 0 0 0 0 0 0 -6.9179 -0.1063 1.9479 H 0 0 0 0 0 0 -5.7552 0.4869 3.1280 H 0 0 0 0 0 0 -6.5988 -2.6870 -0.6833 H 0 0 0 0 0 0 -7.2395 -1.3462 -1.6124 H 0 0 0 0 0 0 -5.6382 -3.1719 -3.8668 H 0 0 0 0 0 0 -6.9695 -4.2118 -4.3874 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 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 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 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 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 46 1 0 0 0 24 47 1 0 0 0 25 48 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 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 3 0 0 0 M END > ZINC02416419 > -45.5944 > 7.60026e-05 > 1 > ZINC02416419-177 $$$$ ZINC02422125 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.1106 -0.4431 0.1919 C 0 0 0 0 0 0 -5.0788 -1.2435 1.0151 C 0 0 0 0 0 0 -4.6582 -2.4848 0.2096 C 0 0 0 0 0 0 -5.6588 -1.7019 2.3698 C 0 0 0 0 0 0 -3.8560 -0.5140 1.1827 O 0 0 0 0 0 0 -3.7504 0.6661 1.8297 C 0 0 0 0 0 0 -4.6695 1.2657 2.3813 O 0 0 0 0 0 0 -2.4280 1.0555 1.7577 N 0 0 0 0 0 0 -1.8428 2.3259 2.2055 C 0 0 1 0 0 0 -1.5410 2.1615 3.2408 H 0 0 0 0 0 0 -0.5800 2.6706 1.3899 C 0 0 0 0 0 0 0.3793 1.5216 1.2535 C 0 0 0 0 0 0 1.4500 1.2538 2.0685 C 0 0 0 0 0 0 2.0769 0.1015 1.6229 N 0 0 0 0 0 0 2.8932 -0.2967 2.0636 H 0 0 0 0 0 0 1.4370 -0.4069 0.5120 C 0 0 0 0 0 0 0.3560 0.4855 0.2542 C 0 0 0 0 0 0 -0.4788 0.1905 -0.8494 C 0 0 0 0 0 0 -0.2487 -0.9437 -1.6552 C 0 0 0 0 0 0 0.8274 -1.8082 -1.3756 C 0 0 0 0 0 0 1.6767 -1.5386 -0.2861 C 0 0 0 0 0 0 -2.8257 3.4628 2.2141 C 0 0 0 0 0 0 -3.0111 4.3593 3.1867 N 0 0 0 0 0 0 -3.9666 5.2300 2.7138 N 0 0 0 0 0 0 -4.2634 4.8041 1.4836 C 0 0 0 0 0 0 -3.5423 3.7280 1.0896 O 0 0 0 0 0 0 -5.4036 5.4708 0.3265 S 0 0 0 0 0 0 -6.1425 6.7457 1.4018 C 0 0 0 0 0 0 -7.2617 7.5479 0.7412 C 0 0 0 0 0 0 -7.7960 8.4796 1.3276 O 0 0 0 0 0 0 -7.6408 7.2073 -0.4853 N 0 0 0 0 0 0 -5.6859 -0.1021 -0.7526 H 0 0 0 0 0 0 -6.9853 -1.0511 -0.0402 H 0 0 0 0 0 0 -6.4693 0.4363 0.7273 H 0 0 0 0 0 0 -3.9129 -3.0726 0.7469 H 0 0 0 0 0 0 -5.5083 -3.1373 0.0076 H 0 0 0 0 0 0 -4.2217 -2.2060 -0.7503 H 0 0 0 0 0 0 -6.0023 -0.8622 2.9743 H 0 0 0 0 0 0 -6.5152 -2.3615 2.2282 H 0 0 0 0 0 0 -4.9169 -2.2460 2.9550 H 0 0 0 0 0 0 -1.8201 0.4074 1.2813 H 0 0 0 0 0 0 -0.0823 3.5280 1.8453 H 0 0 0 0 0 0 -0.8800 3.0049 0.3957 H 0 0 0 0 0 0 1.8143 1.7922 2.9340 H 0 0 0 0 0 0 -1.3052 0.8472 -1.0774 H 0 0 0 0 0 0 -0.8991 -1.1499 -2.4942 H 0 0 0 0 0 0 1.0010 -2.6754 -1.9978 H 0 0 0 0 0 0 2.5030 -2.1978 -0.0683 H 0 0 0 0 0 0 -6.5427 6.2724 2.2993 H 0 0 0 0 0 0 -5.3653 7.4386 1.7268 H 0 0 0 0 0 0 -7.1729 6.4360 -0.9386 H 0 0 0 0 0 0 -8.3783 7.7294 -0.9287 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 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 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 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 42 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 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 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 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 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 M END > ZINC02422125 > 9_S_8_22_11_10 > -77.677 > 9.79548e-05 > 1 > 9_S_8_22_11_10 > 9_S_8_22_11_10 > ZINC02422125-178 $$$$ ZINC02450445 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.6498 -1.9245 2.4736 C 0 0 0 0 0 0 4.7426 -1.5061 0.1961 C 0 0 0 0 0 0 3.6050 -2.4925 0.2748 C 0 0 0 0 0 0 3.5917 -3.8647 0.2600 C 0 0 0 0 0 0 2.2668 -4.2954 0.3200 N 0 0 0 0 0 0 1.4809 -3.2699 0.3786 N 0 0 0 0 0 0 2.2552 -2.1580 0.3577 N 0 0 0 0 0 0 1.6722 -0.8693 0.4619 C 0 0 0 0 0 0 0.3530 -0.5123 0.0339 C 0 0 0 0 0 0 0.1344 0.7520 0.2770 N 0 0 0 0 0 0 1.3185 1.2186 0.8696 O 0 0 0 0 0 0 2.2635 0.1857 0.9721 N 0 0 0 0 0 0 -0.6208 -1.3082 -0.5833 N 0 0 0 0 0 0 4.7786 -4.7683 0.2258 C 0 0 0 0 0 0 5.9156 -4.3338 0.4166 O 0 0 0 0 0 0 4.4839 -6.0493 -0.0261 N 0 0 0 0 0 0 5.4032 -7.0409 -0.1066 N 0 0 0 0 0 0 4.9704 -8.2289 -0.3428 C 0 0 0 0 0 0 5.8720 -9.3869 -0.4534 C 0 0 0 0 0 0 7.2735 -9.2548 -0.3102 C 0 0 0 0 0 0 8.1114 -10.3820 -0.4214 C 0 0 0 0 0 0 7.5568 -11.6503 -0.6764 C 0 0 0 0 0 0 6.1636 -11.7910 -0.8202 C 0 0 0 0 0 0 5.3253 -10.6640 -0.7092 C 0 0 0 0 0 0 5.9370 0.3217 1.3882 C 0 0 0 0 0 0 7.4241 0.0552 1.0495 C 0 0 0 0 0 0 8.1917 1.3741 0.8608 C 0 0 0 0 0 0 8.0598 2.2797 2.0958 C 0 0 0 0 0 0 6.5857 2.5414 2.4443 C 0 0 0 0 0 0 5.8138 1.2252 2.6358 C 0 0 0 0 0 0 6.5586 -2.3966 2.0977 H 0 0 0 0 0 0 5.8795 -1.4827 3.4425 H 0 0 0 0 0 0 4.9237 -2.7167 2.6585 H 0 0 0 0 0 0 5.6199 -1.9597 -0.2658 H 0 0 0 0 0 0 4.4529 -0.7122 -0.4940 H 0 0 0 0 0 0 -1.5255 -0.9145 -0.8055 H 0 0 0 0 0 0 -0.5089 -2.2997 -0.7400 H 0 0 0 0 0 0 3.5136 -6.3050 -0.1531 H 0 0 0 0 0 0 3.9012 -8.4091 -0.4691 H 0 0 0 0 0 0 7.7169 -8.2888 -0.1147 H 0 0 0 0 0 0 9.1810 -10.2734 -0.3113 H 0 0 0 0 0 0 8.1999 -12.5151 -0.7618 H 0 0 0 0 0 0 5.7384 -12.7651 -1.0162 H 0 0 0 0 0 0 4.2583 -10.7916 -0.8227 H 0 0 0 0 0 0 5.5158 0.9049 0.5664 H 0 0 0 0 0 0 7.9101 -0.5104 1.8456 H 0 0 0 0 0 0 7.5189 -0.5429 0.1423 H 0 0 0 0 0 0 7.8198 1.9003 -0.0200 H 0 0 0 0 0 0 9.2458 1.1679 0.6669 H 0 0 0 0 0 0 8.5723 3.2269 1.9174 H 0 0 0 0 0 0 8.5654 1.8203 2.9471 H 0 0 0 0 0 0 6.1228 3.1343 1.6535 H 0 0 0 0 0 0 6.5236 3.1464 3.3506 H 0 0 0 0 0 0 4.7668 1.4540 2.8422 H 0 0 0 0 0 0 6.2042 0.7270 3.5236 H 0 0 0 0 0 0 5.1153 -0.9197 1.5144 N 0 3 2 0 0 0 4.2403 -0.5935 1.9034 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 56 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 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 46 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 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 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02450445 > 56_R_25_2_1_57 > 56.6405 > 4.8118e-05 > 1 > 56_R_25_2_1_57 > 56_R_25_2_1_57 > ZINC02450445-179 $$$$ ZINC02516126 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.3820 0.9851 -0.9592 C 0 0 0 0 0 0 -1.1149 1.8623 -1.7817 C 0 0 0 0 0 0 -0.8806 3.2499 -1.7194 C 0 0 0 0 0 0 0.0891 3.7643 -0.8333 C 0 0 0 0 0 0 0.3284 5.1522 -0.7659 C 0 0 0 0 0 0 1.3041 5.6724 0.1120 C 0 0 0 0 0 0 2.0270 4.7836 0.9443 C 0 0 0 0 0 0 1.7905 3.3970 0.8804 C 0 0 0 0 0 0 0.8255 2.8815 -0.0065 C 0 0 0 0 0 0 0.5869 1.4933 -0.0723 C 0 0 0 0 0 0 1.4719 7.0843 0.1369 N 0 0 0 0 0 0 2.5384 7.8015 0.5322 C 0 0 0 0 0 0 3.5760 7.3134 0.9854 O 0 0 0 0 0 0 2.4191 9.3363 0.4285 C 0 0 2 0 0 0 1.6650 9.6133 1.1662 H 0 0 0 0 0 0 1.9261 9.8644 -0.9462 C 0 0 0 0 0 0 1.8703 11.3817 -1.0468 C 0 0 0 0 0 0 0.9416 12.1167 -0.2786 C 0 0 0 0 0 0 0.9285 13.5241 -0.3395 C 0 0 0 0 0 0 1.8446 14.2014 -1.1684 C 0 0 0 0 0 0 2.7602 13.4715 -1.9477 C 0 0 0 0 0 0 2.7696 12.0654 -1.8928 C 0 0 0 0 0 0 1.8599 15.5621 -1.2228 O 0 0 0 0 0 0 3.6570 9.9909 0.8846 N 0 0 0 0 0 0 4.7974 10.1079 0.1896 C 0 0 0 0 0 0 4.9510 9.6943 -0.9584 O 0 0 0 0 0 0 5.9956 10.7681 0.8644 C 0 0 2 0 0 0 5.9987 10.5748 1.9385 H 0 0 0 0 0 0 6.0345 12.2830 0.5885 C 0 0 0 0 0 0 7.3617 12.7245 0.8458 O 0 0 0 0 0 0 7.4259 9.2971 0.7011 H 0 0 0 0 0 0 6.9722 10.0383 -0.7057 H 0 0 0 0 0 0 -0.5635 -0.0792 -1.0081 H 0 0 0 0 0 0 -1.8580 1.4694 -2.4610 H 0 0 0 0 0 0 -1.4497 3.9118 -2.3557 H 0 0 0 0 0 0 -0.2415 5.8127 -1.4025 H 0 0 0 0 0 0 2.7632 5.1393 1.6488 H 0 0 0 0 0 0 2.3515 2.7311 1.5199 H 0 0 0 0 0 0 1.1432 0.8120 0.5552 H 0 0 0 0 0 0 0.7097 7.6076 -0.2624 H 0 0 0 0 0 0 2.5413 9.4655 -1.7542 H 0 0 0 0 0 0 0.9215 9.4908 -1.1482 H 0 0 0 0 0 0 0.2359 11.6103 0.3640 H 0 0 0 0 0 0 0.2149 14.0747 0.2567 H 0 0 0 0 0 0 3.4489 13.9942 -2.5963 H 0 0 0 0 0 0 3.4748 11.5162 -2.5007 H 0 0 0 0 0 0 1.1096 15.9790 -0.8255 H 0 0 0 0 0 0 3.6361 10.3011 1.8438 H 0 0 0 0 0 0 5.7686 12.5183 -0.4456 H 0 0 0 0 0 0 5.3255 12.8124 1.2287 H 0 0 0 0 0 0 7.3861 13.6777 0.8131 H 0 0 0 0 0 0 7.2014 10.1789 0.2712 N 0 3 0 0 0 0 7.9216 10.8837 0.3888 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 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 24 1 0 0 0 16 17 1 0 0 0 16 41 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 47 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 29 1 0 0 0 27 52 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02516126 > 14_S_24_12_16_15 > 27_S_52_25_29_28 > -30.5659 > 8.64155e-05 > 1 > 14_S_24_12_16_15 > 27_S_52_25_29_28 > 14_S_24_12_16_15 > 27_S_52_25_29_28 > ZINC02516126-180 $$$$ ZINC02517180 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.4548 -0.1443 -1.1820 C 0 0 0 0 0 0 -6.3515 -0.8383 -0.4001 C 0 0 0 0 0 0 -6.5753 -1.9837 0.2728 C 0 0 0 0 0 0 -5.5157 -2.6767 1.0410 C 0 0 0 0 0 0 -5.7259 -3.7225 1.6490 O 0 0 0 0 0 0 -4.2830 -2.0845 1.0346 O 0 0 0 0 0 0 -4.0109 -0.9161 0.3571 C 0 0 0 0 0 0 -5.0071 -0.2405 -0.3812 C 0 0 0 0 0 0 -4.6803 0.9576 -1.0534 C 0 0 0 0 0 0 -3.3711 1.4728 -0.9940 C 0 0 0 0 0 0 -2.3664 0.7965 -0.2708 C 0 0 0 0 0 0 -2.7027 -0.3959 0.4147 C 0 0 0 0 0 0 -1.0704 1.3844 -0.2428 N 0 0 0 0 0 0 0.1142 0.8014 0.0140 C 0 0 0 0 0 0 0.2523 -0.3905 0.2996 O 0 0 0 0 0 0 1.3603 1.7106 -0.0335 C 0 0 2 0 0 0 1.1919 2.4670 0.7341 H 0 0 0 0 0 0 1.5564 2.4603 -1.3771 C 0 0 0 0 0 0 2.7490 3.4023 -1.4022 C 0 0 0 0 0 0 2.7516 4.5692 -0.6080 C 0 0 0 0 0 0 3.8619 5.4353 -0.6279 C 0 0 0 0 0 0 4.9714 5.1415 -1.4434 C 0 0 0 0 0 0 4.9699 3.9821 -2.2421 C 0 0 0 0 0 0 3.8609 3.1144 -2.2223 C 0 0 0 0 0 0 2.5573 0.9759 0.4107 N 0 0 0 0 0 0 3.2544 0.0813 -0.3026 C 0 0 0 0 0 0 3.0583 -0.1659 -1.4906 O 0 0 0 0 0 0 4.3098 -0.7468 0.4137 C 0 0 0 0 0 0 5.2062 -2.5757 -0.0211 H 0 0 0 0 0 0 3.5384 -2.5531 -0.1149 H 0 0 0 0 0 0 -7.6266 0.8605 -0.7946 H 0 0 0 0 0 0 -7.1906 -0.0717 -2.2375 H 0 0 0 0 0 0 -8.3959 -0.6914 -1.1128 H 0 0 0 0 0 0 -7.5537 -2.4408 0.2731 H 0 0 0 0 0 0 -5.4271 1.4933 -1.6205 H 0 0 0 0 0 0 -3.1513 2.3908 -1.5201 H 0 0 0 0 0 0 -1.9761 -0.9341 1.0035 H 0 0 0 0 0 0 -1.0346 2.3539 -0.5157 H 0 0 0 0 0 0 1.6206 1.7597 -2.2104 H 0 0 0 0 0 0 0.6745 3.0641 -1.5937 H 0 0 0 0 0 0 1.9042 4.8144 0.0158 H 0 0 0 0 0 0 3.8609 6.3320 -0.0242 H 0 0 0 0 0 0 5.8188 5.8125 -1.4648 H 0 0 0 0 0 0 5.8166 3.7661 -2.8781 H 0 0 0 0 0 0 3.8661 2.2311 -2.8455 H 0 0 0 0 0 0 2.7796 1.0959 1.3868 H 0 0 0 0 0 0 5.2672 -0.2263 0.3602 H 0 0 0 0 0 0 4.0549 -0.8940 1.4644 H 0 0 0 0 0 0 4.3933 -2.0415 -0.2825 N 0 3 0 0 0 0 4.3986 -1.8058 -1.2695 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 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 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 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 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 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 45 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 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 49 1 0 0 0 30 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02517180 > 16_S_25_14_18_17 > -24.2137 > 5.33274e-05 > 1 > 16_S_25_14_18_17 > 16_S_25_14_18_17 > ZINC02517180-181 $$$$ ZINC02520769 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.9810 6.7737 0.5462 C 0 0 0 0 0 0 -2.2814 5.4110 0.7058 C 0 0 0 0 0 0 -1.3821 4.4296 0.2471 C 0 0 0 0 0 0 -0.1633 4.7863 -0.3889 C 0 0 0 0 0 0 0.1316 6.1734 -0.5241 C 0 0 0 0 0 0 -0.7741 7.1527 -0.0654 C 0 0 0 0 0 0 1.3392 6.5969 -1.1117 C 0 0 0 0 0 0 2.2730 5.6521 -1.5631 C 0 0 0 0 0 0 1.9940 4.2806 -1.4401 C 0 0 0 0 0 0 0.7812 3.8267 -0.8730 C 0 0 0 0 0 0 0.6176 2.3578 -0.8379 C 0 0 0 0 0 0 -0.5078 1.7617 -1.0152 N 0 0 0 0 0 0 -0.5080 0.4101 -0.9746 N 0 0 0 0 0 0 -1.5889 -0.3346 -1.2495 C 0 0 0 0 0 0 -2.7006 0.1441 -1.4724 O 0 0 0 0 0 0 -1.4912 -1.8117 -1.1949 C 0 0 0 0 0 0 -2.4611 -2.7476 -0.9638 C 0 0 0 0 0 0 -1.9116 -4.0159 -1.0896 N 0 0 0 0 0 0 -0.6483 -3.9052 -1.3524 N 0 0 0 0 0 0 -0.3499 -2.5829 -1.4346 N 0 0 0 0 0 0 0.9717 -2.2041 -1.7811 C 0 0 0 0 0 0 2.1471 -2.7884 -1.2131 C 0 0 0 0 0 0 3.2141 -2.2177 -1.7021 N 0 0 0 0 0 0 2.7265 -1.2629 -2.6083 O 0 0 0 0 0 0 1.3226 -1.2756 -2.6359 N 0 0 0 0 0 0 2.2415 -3.7901 -0.2373 N 0 0 0 0 0 0 -3.9252 -2.5764 -0.6820 C 0 0 0 0 0 0 -4.6148 -1.9402 -2.9816 C 0 0 0 0 0 0 -5.3439 -2.4237 -4.2477 C 0 0 0 0 0 0 -6.8058 -2.7792 -3.9464 C 0 0 0 0 0 0 -6.8763 -3.7953 -2.7988 C 0 0 0 0 0 0 -6.1230 -3.2833 -1.5583 C 0 0 0 0 0 0 -2.6702 7.5280 0.8983 H 0 0 0 0 0 0 -3.2041 5.1165 1.1844 H 0 0 0 0 0 0 -1.6592 3.4013 0.4090 H 0 0 0 0 0 0 -0.5450 8.2030 -0.1757 H 0 0 0 0 0 0 1.5591 7.6506 -1.2112 H 0 0 0 0 0 0 3.2015 5.9807 -2.0082 H 0 0 0 0 0 0 2.7249 3.5736 -1.8068 H 0 0 0 0 0 0 1.5239 1.7681 -0.6874 H 0 0 0 0 0 0 0.3887 -0.0102 -0.7881 H 0 0 0 0 0 0 1.4497 -4.3496 0.0432 H 0 0 0 0 0 0 3.1546 -4.1526 0.0030 H 0 0 0 0 0 0 -4.1956 -3.2309 0.1483 H 0 0 0 0 0 0 -4.1733 -1.5668 -0.3524 H 0 0 0 0 0 0 -5.0327 -0.9871 -2.6501 H 0 0 0 0 0 0 -3.5718 -1.7481 -3.2361 H 0 0 0 0 0 0 -4.8312 -3.2912 -4.6672 H 0 0 0 0 0 0 -5.3034 -1.6497 -5.0167 H 0 0 0 0 0 0 -7.2877 -3.1828 -4.8390 H 0 0 0 0 0 0 -7.3611 -1.8773 -3.6815 H 0 0 0 0 0 0 -6.4595 -4.7501 -3.1247 H 0 0 0 0 0 0 -7.9197 -3.9931 -2.5458 H 0 0 0 0 0 0 -6.1554 -4.0499 -0.7819 H 0 0 0 0 0 0 -6.6277 -2.4038 -1.1529 H 0 0 0 0 0 0 -4.7117 -2.9438 -1.8833 N 0 3 0 0 0 0 -4.2687 -3.7897 -2.2183 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 38 1 0 0 0 9 10 1 0 0 0 9 39 1 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 13 14 1 0 0 0 13 41 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 2 0 0 0 19 20 1 0 0 0 20 21 1 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 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 56 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 30 50 1 0 0 0 30 51 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 32 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02520769 > 43.4746 > 8.23945e-05 > 1 > ZINC02520769-182 $$$$ ZINC02560933 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 7.1790 9.5867 -0.3029 C 0 0 0 0 0 0 6.0375 8.5619 -0.4165 C 0 0 1 0 0 0 5.7829 8.1895 0.5776 H 0 0 0 0 0 0 4.8039 9.1513 -1.0911 C 0 0 0 0 0 0 4.9225 9.6354 -2.2108 O 0 0 0 0 0 0 3.6225 8.8832 -0.5136 N 0 0 0 0 0 0 2.4052 8.4651 -1.2327 C 0 0 1 0 0 0 1.6085 8.4727 -0.4867 H 0 0 0 0 0 0 1.9691 9.4068 -2.3920 C 0 0 0 0 0 0 1.7650 10.8832 -1.9911 C 0 0 0 0 0 0 1.3560 11.7659 -3.1862 C 0 0 0 0 0 0 1.0567 13.1527 -2.7785 N 0 0 0 0 0 0 0.6342 14.1460 -3.5786 C 0 0 0 0 0 0 0.1313 14.6632 -5.5183 H 0 0 0 0 0 0 0.3927 15.3541 -3.0636 N 0 0 0 0 0 0 2.5749 6.9858 -1.6657 C 0 0 0 0 0 0 3.7016 6.4686 -1.6122 O 0 0 0 0 0 0 1.4688 6.3463 -2.0786 N 0 0 0 0 0 0 1.3453 5.0070 -2.5387 C 0 0 0 0 0 0 2.1906 3.9572 -2.1047 C 0 0 0 0 0 0 1.9991 2.6465 -2.5818 C 0 0 0 0 0 0 0.9581 2.3664 -3.4881 C 0 0 0 0 0 0 0.7646 1.0543 -3.9671 C 0 0 0 0 0 0 -0.2817 0.7797 -4.8689 C 0 0 0 0 0 0 -1.1374 1.8143 -5.2932 C 0 0 0 0 0 0 -0.9489 3.1265 -4.8172 C 0 0 0 0 0 0 0.0983 3.4077 -3.9145 C 0 0 0 0 0 0 0.2921 4.7188 -3.4336 C 0 0 0 0 0 0 7.1945 6.8959 -0.8923 H 0 0 0 0 0 0 5.5980 6.8266 -1.3747 H 0 0 0 0 0 0 7.4730 9.9874 -1.2750 H 0 0 0 0 0 0 6.8804 10.4349 0.3157 H 0 0 0 0 0 0 8.0664 9.1523 0.1595 H 0 0 0 0 0 0 3.6543 8.5462 0.4388 H 0 0 0 0 0 0 2.6767 9.3429 -3.2197 H 0 0 0 0 0 0 1.0298 9.0368 -2.8055 H 0 0 0 0 0 0 1.0082 10.9411 -1.2072 H 0 0 0 0 0 0 2.6878 11.2750 -1.5610 H 0 0 0 0 0 0 2.1542 11.7767 -3.9308 H 0 0 0 0 0 0 0.4703 11.3486 -3.6681 H 0 0 0 0 0 0 1.2060 13.3354 -1.7937 H 0 0 0 0 0 0 0.5086 15.5624 -2.0800 H 0 0 0 0 0 0 0.0733 16.1304 -3.6309 H 0 0 0 0 0 0 0.6224 6.8908 -2.1356 H 0 0 0 0 0 0 2.9848 4.1266 -1.3945 H 0 0 0 0 0 0 2.6497 1.8525 -2.2441 H 0 0 0 0 0 0 1.4127 0.2511 -3.6467 H 0 0 0 0 0 0 -0.4295 -0.2269 -5.2342 H 0 0 0 0 0 0 -1.9403 1.5984 -5.9839 H 0 0 0 0 0 0 -1.6150 3.9087 -5.1509 H 0 0 0 0 0 0 -0.3746 5.5000 -3.7672 H 0 0 0 0 0 0 0.4517 13.9398 -4.8860 N 0 3 0 0 0 0 0.6347 13.0390 -5.3047 H 0 0 0 0 0 0 6.4200 7.4206 -1.2666 N 0 3 0 0 0 0 6.6355 7.7834 -2.1853 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 54 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 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 13 15 1 0 0 0 13 52 2 0 0 0 14 52 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 18 44 1 0 0 0 19 28 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 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 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 29 54 1 0 0 0 30 54 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC02560933 > 2_S_54_4_1_3 > 7_S_6_16_9_8 > 12.8268 > 7.2375e-05 > 1 > 2_S_54_4_1_3 > 7_S_6_16_9_8 > 2_S_54_4_1_3 > 7_S_6_16_9_8 > ZINC02560933-183 $$$$ ZINC02561004 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.3566 -3.2686 6.0618 C 0 0 0 0 0 0 -6.2071 -2.0654 6.7779 C 0 0 0 0 0 0 -5.0701 -1.2593 6.5747 C 0 0 0 0 0 0 -4.0784 -1.6550 5.6524 C 0 0 0 0 0 0 -2.9375 -0.8532 5.4447 C 0 0 0 0 0 0 -1.9478 -1.2397 4.5149 C 0 0 0 0 0 0 -2.0985 -2.4593 3.8117 C 0 0 0 0 0 0 -3.2360 -3.2632 4.0176 C 0 0 0 0 0 0 -4.2295 -2.8655 4.9331 C 0 0 0 0 0 0 -5.3694 -3.6692 5.1409 C 0 0 0 0 0 0 -0.8144 -0.3937 4.3722 N 0 0 0 0 0 0 -0.0233 -0.2359 3.2988 C 0 0 0 0 0 0 -0.1688 -0.8463 2.2284 O 0 0 0 0 0 0 1.1400 0.7807 3.4330 C 0 0 2 0 0 0 1.6907 0.4932 4.3304 H 0 0 0 0 0 0 0.6638 2.2492 3.6272 C 0 0 0 0 0 0 1.7954 3.2851 3.7956 C 0 0 0 0 0 0 1.2588 4.7196 3.9661 C 0 0 0 0 0 0 2.3375 5.6901 4.2365 N 0 0 0 0 0 0 2.1880 7.0055 4.4670 C 0 0 0 0 0 0 3.1937 8.7569 4.8869 H 0 0 0 0 0 0 0.9759 7.5674 4.4583 N 0 0 0 0 0 0 2.0755 0.5713 2.3128 N 0 0 0 0 0 0 1.8509 0.9467 1.0437 C 0 0 0 0 0 0 1.1936 1.9278 0.7180 O 0 0 0 0 0 0 2.1851 -0.0717 -0.0320 C 0 0 0 0 0 0 0.9851 -1.3383 -1.1694 H 0 0 0 0 0 0 0.3938 -0.9533 0.3458 H 0 0 0 0 0 0 -7.2293 -3.8865 6.2209 H 0 0 0 0 0 0 -6.9666 -1.7630 7.4852 H 0 0 0 0 0 0 -4.9694 -0.3402 7.1330 H 0 0 0 0 0 0 -2.8373 0.0652 6.0038 H 0 0 0 0 0 0 -1.3495 -2.8097 3.1188 H 0 0 0 0 0 0 -3.3412 -4.1923 3.4759 H 0 0 0 0 0 0 -5.4943 -4.5961 4.5996 H 0 0 0 0 0 0 -0.6323 0.2033 5.1637 H 0 0 0 0 0 0 0.0084 2.5474 2.8079 H 0 0 0 0 0 0 0.0307 2.2943 4.5146 H 0 0 0 0 0 0 2.4083 3.0106 4.6556 H 0 0 0 0 0 0 2.4510 3.2531 2.9244 H 0 0 0 0 0 0 0.7207 5.0245 3.0666 H 0 0 0 0 0 0 0.5487 4.7530 4.7942 H 0 0 0 0 0 0 3.2668 5.2878 4.2314 H 0 0 0 0 0 0 0.1468 7.0218 4.2708 H 0 0 0 0 0 0 0.8249 8.5538 4.6311 H 0 0 0 0 0 0 2.6792 -0.2282 2.4474 H 0 0 0 0 0 0 2.8231 -0.8701 0.3503 H 0 0 0 0 0 0 2.7042 0.4130 -0.8606 H 0 0 0 0 0 0 3.2616 7.7619 4.7082 N 0 3 0 0 0 0 4.2011 7.3863 4.7325 H 0 0 0 0 0 0 0.8883 -0.6117 -0.4775 N 0 3 0 0 0 0 0.3482 0.1633 -0.8387 H 0 0 0 0 0 0 1 10 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 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 23 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 43 1 0 0 0 20 22 1 0 0 0 20 49 2 0 0 0 21 49 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 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 51 1 0 0 0 27 51 1 0 0 0 28 51 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC02561004 > 14_S_23_12_16_15 > 10.8053 > 7.00682e-05 > 1 > 14_S_23_12_16_15 > 14_S_23_12_16_15 > ZINC02561004-184 $$$$ ZINC02572664 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.9790 6.1201 -4.9597 C 0 0 0 0 0 0 -2.5566 4.7734 -4.5792 N 0 0 0 0 0 0 -2.6841 3.7644 -5.6256 C 0 0 0 0 0 0 -2.1067 4.4849 -3.3289 C 0 0 0 0 0 0 -1.6253 3.2091 -2.9048 C 0 0 0 0 0 0 -1.2031 3.1336 -1.5487 C 0 0 0 0 0 0 -1.2118 4.1400 -0.6277 N 0 0 0 0 0 0 -1.6903 5.2674 -1.1600 C 0 0 0 0 0 0 -2.1133 5.4815 -2.4058 N 0 0 0 0 0 0 -0.7713 1.8424 -1.3477 N 0 0 0 0 0 0 -0.9724 1.2025 -2.5498 C 0 0 0 0 0 0 -1.4505 1.9599 -3.5001 N 0 0 0 0 0 0 -0.2677 1.2989 -0.0642 C 0 0 2 0 0 0 -1.1180 1.3212 0.6213 H 0 0 0 0 0 0 0.9587 2.0971 0.4054 C 0 0 2 0 0 0 1.4311 2.5861 -0.4497 H 0 0 0 0 0 0 1.8910 1.0062 0.9571 C 0 0 2 0 0 0 2.8058 0.9805 0.3613 H 0 0 0 0 0 0 1.0871 -0.2994 0.7761 C 0 0 1 0 0 0 0.5128 -0.5051 1.6826 H 0 0 0 0 0 0 0.1852 0.0082 -0.2756 O 0 0 0 0 0 0 1.9133 -1.5287 0.3562 C 0 0 0 0 0 0 1.2434 -2.6978 0.7817 O 0 0 0 0 0 0 2.1938 1.3017 2.3564 N 0 0 0 0 0 0 3.1280 0.7323 3.1163 C 0 0 0 0 0 0 3.8745 -0.1575 2.7178 O 0 0 0 0 0 0 3.2769 1.2082 4.5597 C 0 0 2 0 0 0 2.2886 1.3298 5.0067 H 0 0 0 0 0 0 4.0470 2.5410 4.6266 C 0 0 0 0 0 0 4.3838 2.9495 6.0482 C 0 0 0 0 0 0 3.3649 3.4012 6.9144 C 0 0 0 0 0 0 3.6711 3.7421 8.2456 C 0 0 0 0 0 0 4.9943 3.6370 8.7142 C 0 0 0 0 0 0 6.0147 3.1982 7.8496 C 0 0 0 0 0 0 5.7123 2.8560 6.5178 C 0 0 0 0 0 0 4.7765 -0.1117 4.7167 H 0 0 0 0 0 0 4.3140 0.5182 6.1958 H 0 0 0 0 0 0 0.6154 3.0603 1.3987 O 0 0 0 0 0 0 -2.2080 6.8469 -4.7011 H 0 0 0 0 0 0 -3.1726 6.2157 -6.0280 H 0 0 0 0 0 0 -3.8899 6.3916 -4.4250 H 0 0 0 0 0 0 -3.2918 2.9294 -5.2749 H 0 0 0 0 0 0 -3.1543 4.1520 -6.5293 H 0 0 0 0 0 0 -1.7018 3.3777 -5.8995 H 0 0 0 0 0 0 -1.7466 6.1260 -0.5034 H 0 0 0 0 0 0 -0.7515 0.1535 -2.7039 H 0 0 0 0 0 0 2.0677 -1.5444 -0.7240 H 0 0 0 0 0 0 2.9002 -1.5245 0.8169 H 0 0 0 0 0 0 1.5559 -3.4360 0.2769 H 0 0 0 0 0 0 1.6364 2.0889 2.6831 H 0 0 0 0 0 0 4.9662 2.4880 4.0386 H 0 0 0 0 0 0 3.4555 3.3382 4.1709 H 0 0 0 0 0 0 2.3446 3.5038 6.5709 H 0 0 0 0 0 0 2.8943 4.0977 8.9090 H 0 0 0 0 0 0 5.2298 3.9103 9.7340 H 0 0 0 0 0 0 7.0331 3.1395 8.2095 H 0 0 0 0 0 0 6.5158 2.5396 5.8665 H 0 0 0 0 0 0 -0.0043 3.6515 0.9655 H 0 0 0 0 0 0 3.9987 0.1611 5.3049 N 0 3 0 0 0 0 3.4026 -0.6452 5.4129 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 59 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 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 59 1 0 0 0 37 59 1 0 0 0 38 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02572664 > 13_S_21_10_15_14 > 15_S_38_13_17_16 > 17_S_24_15_19_18 > 19_R_21_22_17_20 > 27_S_59_25_29_28 > -10.9407 > 8.75543e-05 > 1 > 13_S_21_10_15_14 > 15_S_38_13_17_16 > 17_S_24_15_19_18 > 19_R_21_22_17_20 > 27_S_59_25_29_28 > 13_S_21_10_15_14 > 15_S_38_13_17_16 > 17_S_24_15_19_18 > 19_R_21_22_17_20 > 27_S_59_25_29_28 > ZINC02572664-185 $$$$ ZINC02578005 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -12.5251 0.7190 0.7424 C 0 0 0 0 0 0 -11.5130 0.9975 1.6800 C 0 0 0 0 0 0 -10.6814 2.1202 1.5077 C 0 0 0 0 0 0 -10.8591 2.9670 0.3912 C 0 0 0 0 0 0 -11.8809 2.6893 -0.5435 C 0 0 0 0 0 0 -12.7106 1.5655 -0.3668 C 0 0 0 0 0 0 -9.9405 4.1570 0.1949 C 0 0 0 0 0 0 -8.5032 3.0817 -1.5489 C 0 0 0 0 0 0 -7.2071 2.3079 -1.7093 C 0 0 0 0 0 0 -6.1704 2.8067 -2.5290 C 0 0 0 0 0 0 -4.9599 2.0972 -2.6454 C 0 0 0 0 0 0 -4.7817 0.8873 -1.9487 C 0 0 0 0 0 0 -5.8163 0.3815 -1.1395 C 0 0 0 0 0 0 -7.0286 1.0874 -1.0212 C 0 0 0 0 0 0 -7.5153 4.6983 0.0941 C 0 0 0 0 0 0 -6.7255 4.1490 1.2749 C 0 0 0 0 0 0 -7.1956 3.1955 1.8923 O 0 0 0 0 0 0 -5.5596 4.7135 1.5816 N 0 0 0 0 0 0 -4.6791 4.2576 2.6544 C 0 0 0 0 0 0 -3.3684 5.0548 2.6095 C 0 0 0 0 0 0 -3.2592 5.9587 1.7749 O 0 0 0 0 0 0 -2.2871 4.6925 3.5704 C 0 0 0 0 0 0 -2.4721 3.7120 4.5726 C 0 0 0 0 0 0 -1.4208 3.3849 5.4473 C 0 0 0 0 0 0 -0.1750 4.0298 5.3453 C 0 0 0 0 0 0 0.0252 5.0413 4.3675 C 0 0 0 0 0 0 -1.0363 5.3481 3.4811 C 0 0 0 0 0 0 1.3478 5.7526 4.2318 C 0 0 0 0 0 0 2.4021 5.2236 4.5676 O 0 0 0 0 0 0 1.3158 7.0106 3.8060 N 0 0 0 0 0 0 0.8092 3.6428 6.2092 O 0 0 0 0 0 0 -13.1668 -0.1410 0.8793 H 0 0 0 0 0 0 -11.3821 0.3490 2.5359 H 0 0 0 0 0 0 -9.9152 2.3181 2.2461 H 0 0 0 0 0 0 -12.0471 3.3292 -1.3992 H 0 0 0 0 0 0 -13.4971 1.3513 -1.0780 H 0 0 0 0 0 0 -9.8960 4.6934 1.1450 H 0 0 0 0 0 0 -10.3510 4.8508 -0.5407 H 0 0 0 0 0 0 -9.3208 2.3758 -1.7003 H 0 0 0 0 0 0 -8.5994 3.8385 -2.3292 H 0 0 0 0 0 0 -6.2875 3.7301 -3.0792 H 0 0 0 0 0 0 -4.1654 2.4744 -3.2752 H 0 0 0 0 0 0 -3.8534 0.3403 -2.0434 H 0 0 0 0 0 0 -5.6779 -0.5541 -0.6147 H 0 0 0 0 0 0 -7.8113 0.6755 -0.3984 H 0 0 0 0 0 0 -7.9236 5.6763 0.3534 H 0 0 0 0 0 0 -6.8453 4.8515 -0.7525 H 0 0 0 0 0 0 -5.1795 5.4910 1.0510 H 0 0 0 0 0 0 -4.4631 3.1944 2.5349 H 0 0 0 0 0 0 -5.1643 4.4020 3.6208 H 0 0 0 0 0 0 -3.4065 3.1847 4.6915 H 0 0 0 0 0 0 -1.5632 2.6244 6.2025 H 0 0 0 0 0 0 -0.8860 6.0865 2.7063 H 0 0 0 0 0 0 0.4394 7.4615 3.6078 H 0 0 0 0 0 0 2.1917 7.5060 3.7477 H 0 0 0 0 0 0 1.6560 4.0053 5.9611 H 0 0 0 0 0 0 -8.5849 3.7138 -0.2073 N 0 3 0 0 0 0 -8.3497 2.9811 0.4610 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 37 1 0 0 0 7 38 1 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 57 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 13 2 0 0 0 12 43 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 15 47 1 0 0 0 15 57 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 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 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 54 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 > ZINC02578005 > -22.9651 > 7.01171e-05 > 1 > ZINC02578005-186 $$$$ ZINC02579074 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.5480 -9.7343 -5.3240 C 0 0 0 0 0 0 8.1558 -9.1507 -5.1458 C 0 0 0 0 0 0 7.0951 -9.6353 -5.8200 C 0 0 0 0 0 0 5.7302 -9.0831 -5.6623 C 0 0 0 0 0 0 4.7700 -9.5297 -6.2838 O 0 0 0 0 0 0 5.5999 -8.0432 -4.7836 O 0 0 0 0 0 0 6.6574 -7.5191 -4.0721 C 0 0 0 0 0 0 7.9668 -8.0295 -4.2119 C 0 0 0 0 0 0 9.0201 -7.4525 -3.4695 C 0 0 0 0 0 0 8.7685 -6.3800 -2.5926 C 0 0 0 0 0 0 7.4615 -5.8730 -2.4357 C 0 0 0 0 0 0 6.4105 -6.4462 -3.1923 C 0 0 0 0 0 0 7.2879 -4.7764 -1.5445 N 0 0 0 0 0 0 6.1615 -4.3438 -0.9507 C 0 0 0 0 0 0 5.0627 -4.8780 -1.0736 O 0 0 0 0 0 0 6.2926 -3.1109 -0.0420 C 0 0 2 0 0 0 6.9881 -2.4354 -0.5419 H 0 0 0 0 0 0 6.8998 -3.4441 1.3463 C 0 0 0 0 0 0 7.1209 -2.2382 2.2871 C 0 0 0 0 0 0 6.9423 -2.6240 3.7667 C 0 0 0 0 0 0 6.6737 -1.4499 4.6175 N 0 0 0 0 0 0 5.4652 -0.9472 4.9190 C 0 0 0 0 0 0 5.3723 0.0495 5.8022 N 0 0 0 0 0 0 5.0152 -2.3785 -0.0214 N 0 0 0 0 0 0 4.0287 -2.3807 0.8862 C 0 0 0 0 0 0 4.1294 -2.8319 2.0306 O 0 0 0 0 0 0 2.7411 -1.7690 0.4255 C 0 0 0 0 0 0 1.5132 -2.3305 0.8391 C 0 0 0 0 0 0 0.2932 -1.7560 0.4317 C 0 0 0 0 0 0 0.2932 -0.6087 -0.3838 C 0 0 0 0 0 0 1.5124 -0.0338 -0.7896 C 0 0 0 0 0 0 2.7334 -0.6086 -0.3843 C 0 0 0 0 0 0 10.2383 -8.9753 -5.6934 H 0 0 0 0 0 0 9.9262 -10.1209 -4.3772 H 0 0 0 0 0 0 9.5452 -10.5566 -6.0406 H 0 0 0 0 0 0 7.2091 -10.4577 -6.5104 H 0 0 0 0 0 0 10.0293 -7.8245 -3.5643 H 0 0 0 0 0 0 9.5951 -5.9597 -2.0383 H 0 0 0 0 0 0 5.3979 -6.0774 -3.1249 H 0 0 0 0 0 0 8.1325 -4.2871 -1.2979 H 0 0 0 0 0 0 6.2563 -4.1873 1.8201 H 0 0 0 0 0 0 7.8518 -3.9611 1.2173 H 0 0 0 0 0 0 8.1184 -1.8293 2.1209 H 0 0 0 0 0 0 6.4358 -1.4265 2.0442 H 0 0 0 0 0 0 6.1241 -3.3338 3.8969 H 0 0 0 0 0 0 7.8369 -3.1349 4.1262 H 0 0 0 0 0 0 7.5114 -1.0544 5.0262 H 0 0 0 0 0 0 3.4228 -1.1027 4.5740 H 0 0 0 0 0 0 6.1820 0.4298 6.2733 H 0 0 0 0 0 0 4.4822 0.4587 6.0543 H 0 0 0 0 0 0 4.7053 -2.0651 -0.9300 H 0 0 0 0 0 0 1.5040 -3.2165 1.4591 H 0 0 0 0 0 0 -0.6438 -2.1989 0.7391 H 0 0 0 0 0 0 -0.6434 -0.1709 -0.7000 H 0 0 0 0 0 0 1.5076 0.8490 -1.4136 H 0 0 0 0 0 0 3.6572 -0.1438 -0.6969 H 0 0 0 0 0 0 4.3541 -1.4201 4.3484 N 0 3 0 0 0 0 4.3890 -2.1039 3.5777 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 6 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 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 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 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 57 2 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 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 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 55 1 0 0 0 32 56 1 0 0 0 48 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02579074 > 16_S_24_14_18_17 > -9.30796 > 5.01934e-05 > 1 > 16_S_24_14_18_17 > 16_S_24_14_18_17 > ZINC02579074-187 $$$$ ZINC02586497 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.3451 3.5591 -9.5156 C 0 0 0 0 0 0 4.9816 2.3928 -9.0147 O 0 0 0 0 0 0 4.8838 2.1288 -7.6664 C 0 0 0 0 0 0 5.5274 0.9703 -7.1930 C 0 0 0 0 0 0 5.4788 0.6242 -5.8285 C 0 0 0 0 0 0 4.7843 1.4267 -4.8947 C 0 0 0 0 0 0 4.1398 2.5891 -5.3773 C 0 0 0 0 0 0 4.1849 2.9406 -6.7411 C 0 0 0 0 0 0 4.7333 1.0665 -3.4588 C 0 0 0 0 0 0 4.0810 1.8505 -2.5494 N 0 0 0 0 0 0 4.3187 1.1597 -1.4404 C 0 0 0 0 0 0 5.0315 0.0562 -1.6697 N 0 0 0 0 0 0 5.3358 -0.6166 -0.9818 H 0 0 0 0 0 0 5.3216 -0.0322 -2.9875 N 0 0 0 0 0 0 3.7674 1.5923 0.1717 S 0 0 0 0 0 0 4.2517 3.3522 0.1676 C 0 0 1 0 0 0 3.8694 3.8092 -0.7474 H 0 0 0 0 0 0 3.6585 4.1073 1.3756 C 0 0 0 0 0 0 2.1635 4.3864 1.2228 C 0 0 0 0 0 0 1.7622 5.1185 0.3213 O 0 0 0 0 0 0 1.3414 3.8153 2.1081 N 0 0 0 0 0 0 -0.1070 3.9371 2.1185 C 0 0 0 0 0 0 -0.7107 2.5936 2.5433 C 0 0 0 0 0 0 -0.0866 2.1573 3.7400 O 0 0 0 0 0 0 5.7751 3.4221 0.1523 C 0 0 0 0 0 0 6.5324 2.9713 1.2548 C 0 0 0 0 0 0 7.9397 3.0243 1.2245 C 0 0 0 0 0 0 8.6143 3.5270 0.0843 C 0 0 0 0 0 0 7.8516 3.9697 -1.0139 C 0 0 0 0 0 0 6.4451 3.9197 -0.9840 C 0 0 0 0 0 0 9.9842 3.6132 -0.0325 O 0 0 0 0 0 0 10.7785 3.1834 1.0629 C 0 0 0 0 0 0 4.5151 3.6284 -10.5900 H 0 0 0 0 0 0 3.2668 3.5252 -9.3541 H 0 0 0 0 0 0 4.7516 4.4625 -9.0588 H 0 0 0 0 0 0 6.0654 0.3402 -7.8861 H 0 0 0 0 0 0 5.9837 -0.2706 -5.4947 H 0 0 0 0 0 0 3.5999 3.2238 -4.6895 H 0 0 0 0 0 0 3.6736 3.8393 -7.0494 H 0 0 0 0 0 0 3.8620 3.5804 2.3077 H 0 0 0 0 0 0 4.1436 5.0804 1.4599 H 0 0 0 0 0 0 1.7087 3.2020 2.8231 H 0 0 0 0 0 0 -0.3860 4.7222 2.8221 H 0 0 0 0 0 0 -0.4958 4.2299 1.1410 H 0 0 0 0 0 0 -1.7865 2.6916 2.6966 H 0 0 0 0 0 0 -0.5608 1.8453 1.7629 H 0 0 0 0 0 0 -0.4933 1.3488 4.0173 H 0 0 0 0 0 0 6.0357 2.5758 2.1285 H 0 0 0 0 0 0 8.4794 2.6702 2.0890 H 0 0 0 0 0 0 8.3541 4.3504 -1.8912 H 0 0 0 0 0 0 5.8833 4.2569 -1.8438 H 0 0 0 0 0 0 10.5697 3.7676 1.9602 H 0 0 0 0 0 0 10.6245 2.1247 1.2755 H 0 0 0 0 0 0 11.8318 3.3204 0.8186 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 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 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 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC02586497 > 16_S_15_25_18_17 > -6.06101 > 7.43463e-05 > 1 > 16_S_15_25_18_17 > 16_S_15_25_18_17 > ZINC02586497-188 $$$$ ZINC02586498 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.1541 -4.6637 -3.9375 C 0 0 0 0 0 0 3.7493 -3.6243 -4.8162 O 0 0 0 0 0 0 2.7156 -2.8051 -4.4190 C 0 0 0 0 0 0 2.3329 -1.7821 -5.3063 C 0 0 0 0 0 0 1.2854 -0.8985 -4.9805 C 0 0 0 0 0 0 0.5879 -1.0111 -3.7560 C 0 0 0 0 0 0 0.9776 -2.0413 -2.8694 C 0 0 0 0 0 0 2.0246 -2.9283 -3.1898 C 0 0 0 0 0 0 -0.5126 -0.0821 -3.4095 C 0 0 0 0 0 0 -1.1647 -0.1644 -2.2117 N 0 0 0 0 0 0 -2.0178 0.8449 -2.3454 C 0 0 0 0 0 0 -1.8981 1.4595 -3.5230 N 0 0 0 0 0 0 -2.4374 2.2492 -3.8454 H 0 0 0 0 0 0 -0.9143 0.8757 -4.2441 N 0 0 0 0 0 0 -3.2079 1.3519 -1.1538 S 0 0 0 0 0 0 -2.1929 1.1957 0.3555 C 0 0 2 0 0 0 -1.7219 0.2108 0.3505 H 0 0 0 0 0 0 -3.0508 1.3210 1.6327 C 0 0 0 0 0 0 -3.8946 0.0768 1.9117 C 0 0 0 0 0 0 -3.3539 -1.0168 2.0589 O 0 0 0 0 0 0 -5.2172 0.2433 2.0066 N 0 0 0 0 0 0 -6.1837 -0.8137 2.2530 C 0 0 0 0 0 0 -7.3763 -0.2303 3.0207 C 0 0 0 0 0 0 -7.8082 0.9639 2.3880 O 0 0 0 0 0 0 -1.1039 2.2627 0.3076 C 0 0 0 0 0 0 0.2487 1.8833 0.1897 C 0 0 0 0 0 0 1.2584 2.8622 0.1287 C 0 0 0 0 0 0 0.9403 4.2332 0.1840 C 0 0 0 0 0 0 -0.4198 4.6133 0.2995 C 0 0 0 0 0 0 -1.4313 3.6347 0.3587 C 0 0 0 0 0 0 1.9919 5.1206 0.1179 O 0 0 0 0 0 0 1.7009 6.5093 0.1674 C 0 0 0 0 0 0 3.3424 -5.3688 -3.7535 H 0 0 0 0 0 0 4.9756 -5.2183 -4.3908 H 0 0 0 0 0 0 4.5106 -4.2654 -2.9866 H 0 0 0 0 0 0 2.8502 -1.6743 -6.2484 H 0 0 0 0 0 0 1.0147 -0.1224 -5.6814 H 0 0 0 0 0 0 0.4637 -2.1550 -1.9257 H 0 0 0 0 0 0 2.2760 -3.6945 -2.4729 H 0 0 0 0 0 0 -2.3914 1.4409 2.4928 H 0 0 0 0 0 0 -3.6759 2.2130 1.5966 H 0 0 0 0 0 0 -5.6300 1.1571 1.8756 H 0 0 0 0 0 0 -6.5080 -1.2149 1.2919 H 0 0 0 0 0 0 -5.7428 -1.6410 2.8129 H 0 0 0 0 0 0 -8.1936 -0.9522 3.0576 H 0 0 0 0 0 0 -7.0932 -0.0088 4.0512 H 0 0 0 0 0 0 -8.5890 1.2744 2.8240 H 0 0 0 0 0 0 0.5181 0.8378 0.1346 H 0 0 0 0 0 0 2.2911 2.5594 0.0350 H 0 0 0 0 0 0 -0.7144 5.6503 0.3418 H 0 0 0 0 0 0 -2.4635 3.9429 0.4366 H 0 0 0 0 0 0 2.6310 7.0739 0.1046 H 0 0 0 0 0 0 1.0728 6.8149 -0.6704 H 0 0 0 0 0 0 1.2130 6.7811 1.1044 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 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 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 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC02586498 > 16_R_15_25_18_17 > -5.79725 > 7.45861e-05 > 1 > 16_R_15_25_18_17 > 16_R_15_25_18_17 > ZINC02586498-189 $$$$ ZINC02596318 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.8348 1.1244 2.4942 C 0 0 0 0 0 0 8.5127 1.8046 0.2002 C 0 0 0 0 0 0 8.0093 3.2235 0.2813 C 0 0 0 0 0 0 6.7360 3.7351 0.2868 C 0 0 0 0 0 0 6.8180 5.1261 0.3396 N 0 0 0 0 0 0 8.0599 5.4852 0.3744 N 0 0 0 0 0 0 8.8134 4.3594 0.3449 N 0 0 0 0 0 0 10.2275 4.4340 0.4234 C 0 0 0 0 0 0 11.0321 5.5310 -0.0239 C 0 0 0 0 0 0 12.2935 5.2756 0.1976 N 0 0 0 0 0 0 12.3081 4.0055 0.7955 O 0 0 0 0 0 0 11.0042 3.5016 0.9237 N 0 0 0 0 0 0 10.6340 6.7249 -0.6392 N 0 0 0 0 0 0 5.4616 2.9589 0.2779 C 0 0 0 0 0 0 5.4547 1.7425 0.4742 O 0 0 0 0 0 0 4.3724 3.6996 0.0411 N 0 0 0 0 0 0 3.1120 3.2067 -0.0175 N 0 0 0 0 0 0 2.1632 4.0459 -0.2412 C 0 0 0 0 0 0 0.7537 3.6347 -0.3290 C 0 0 0 0 0 0 0.3586 2.2846 -0.1784 C 0 0 0 0 0 0 -1.0012 1.9266 -0.2690 C 0 0 0 0 0 0 -1.9773 2.9121 -0.5104 C 0 0 0 0 0 0 -1.5906 4.2578 -0.6613 C 0 0 0 0 0 0 -0.2323 4.6156 -0.5709 C 0 0 0 0 0 0 -2.5214 5.2255 -0.8955 O 0 0 0 0 0 0 9.8021 0.0331 1.3781 C 0 0 0 0 0 0 9.0063 -1.2567 1.0612 C 0 0 0 0 0 0 9.9516 -2.4530 0.8615 C 0 0 0 0 0 0 10.8659 -2.6531 2.0809 C 0 0 0 0 0 0 11.6525 -1.3736 2.4078 C 0 0 0 0 0 0 10.7114 -0.1744 2.6102 C 0 0 0 0 0 0 7.0571 0.4484 2.1358 H 0 0 0 0 0 0 8.1803 0.7541 3.4587 H 0 0 0 0 0 0 7.3654 2.0902 2.6831 H 0 0 0 0 0 0 7.7625 1.1503 -0.2446 H 0 0 0 0 0 0 9.3448 1.7822 -0.5052 H 0 0 0 0 0 0 9.6669 6.9812 -0.7788 H 0 0 0 0 0 0 11.3255 7.4238 -0.8764 H 0 0 0 0 0 0 4.4870 4.6958 -0.0919 H 0 0 0 0 0 0 2.3874 5.1061 -0.3737 H 0 0 0 0 0 0 1.0945 1.5146 0.0070 H 0 0 0 0 0 0 -1.2961 0.8935 -0.1533 H 0 0 0 0 0 0 -3.0165 2.6238 -0.5777 H 0 0 0 0 0 0 0.0433 5.6537 -0.6897 H 0 0 0 0 0 0 -3.4102 4.9066 -0.9447 H 0 0 0 0 0 0 10.4832 0.2084 0.5426 H 0 0 0 0 0 0 8.3175 -1.4990 1.8716 H 0 0 0 0 0 0 8.3980 -1.1321 0.1645 H 0 0 0 0 0 0 10.5606 -2.3030 -0.0316 H 0 0 0 0 0 0 9.3722 -3.3607 0.6833 H 0 0 0 0 0 0 11.5580 -3.4763 1.8940 H 0 0 0 0 0 0 10.2698 -2.9520 2.9450 H 0 0 0 0 0 0 12.3585 -1.1628 1.6025 H 0 0 0 0 0 0 12.2554 -1.5311 3.3039 H 0 0 0 0 0 0 11.3095 0.7186 2.8005 H 0 0 0 0 0 0 10.1219 -0.3516 3.5101 H 0 0 0 0 0 0 8.9474 1.2510 1.5136 N 0 3 2 0 0 0 9.5769 1.9493 1.8873 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 57 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 57 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 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 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 57 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 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 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02596318 > 57_R_26_2_1_58 > 50.3441 > 6.54714e-05 > 1 > 57_R_26_2_1_58 > 57_R_26_2_1_58 > ZINC02596318-190 $$$$ ZINC02604747 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.9942 -1.6835 4.0833 C 0 0 0 0 0 0 7.6533 -2.0989 4.7006 C 0 0 0 0 0 0 6.8894 -3.1073 3.8356 C 0 0 0 0 0 0 5.6707 -3.4237 4.4913 O 0 0 0 0 0 0 4.8057 -4.3014 3.8750 C 0 0 0 0 0 0 3.5896 -4.5661 4.5340 C 0 0 0 0 0 0 2.6421 -5.4449 3.9741 C 0 0 0 0 0 0 2.8936 -6.0776 2.7386 C 0 0 0 0 0 0 4.1158 -5.8245 2.0819 C 0 0 0 0 0 0 5.0642 -4.9444 2.6394 C 0 0 0 0 0 0 1.8903 -6.9676 2.1429 C 0 0 0 0 0 0 1.5109 -7.1143 0.7681 C 0 0 0 0 0 0 0.5517 -8.0703 0.8310 C 0 0 0 0 0 0 0.3570 -8.4646 2.1224 N 0 0 0 0 0 0 -0.3010 -9.1569 2.4530 H 0 0 0 0 0 0 1.1839 -7.7786 2.9406 N 0 0 0 0 0 0 -0.1142 -8.5298 -0.2557 O 0 0 0 0 0 0 0.1243 -7.9304 -1.4750 C 0 0 0 0 0 0 1.0527 -6.9487 -1.6382 C 0 0 0 0 0 0 1.9525 -6.4453 -0.5077 C 0 0 1 0 0 0 2.9615 -6.7735 -0.7578 H 0 0 0 0 0 0 1.9599 -4.9258 -0.3897 C 0 0 0 0 0 0 3.0850 -4.1863 -0.8089 C 0 0 0 0 0 0 3.0968 -2.7840 -0.6871 C 0 0 0 0 0 0 1.9919 -2.0953 -0.1493 C 0 0 0 0 0 0 0.8588 -2.8397 0.2619 C 0 0 0 0 0 0 0.8443 -4.2422 0.1386 C 0 0 0 0 0 0 2.0940 -0.7246 -0.0618 O 0 0 0 0 0 0 1.0031 -0.0059 0.5149 C 0 0 0 0 0 0 1.3366 1.4873 0.5365 C 0 0 0 0 0 0 0.5379 2.3109 0.9658 O 0 0 0 0 0 0 2.5245 1.8558 0.0718 N 0 0 0 0 0 0 1.2743 -6.3475 -2.9156 C 0 0 0 0 0 0 1.4483 -5.9053 -3.9724 N 0 0 0 0 0 0 -0.6906 -8.4438 -2.4694 N 0 0 0 0 0 0 8.8518 -1.2161 3.1086 H 0 0 0 0 0 0 9.5106 -0.9672 4.7228 H 0 0 0 0 0 0 9.6508 -2.5440 3.9511 H 0 0 0 0 0 0 7.0342 -1.2143 4.8544 H 0 0 0 0 0 0 7.8251 -2.5286 5.6882 H 0 0 0 0 0 0 7.4897 -4.0084 3.6998 H 0 0 0 0 0 0 6.6893 -2.6757 2.8535 H 0 0 0 0 0 0 3.3806 -4.0859 5.4785 H 0 0 0 0 0 0 1.7123 -5.6316 4.4917 H 0 0 0 0 0 0 4.3320 -6.3076 1.1422 H 0 0 0 0 0 0 5.9824 -4.7794 2.0979 H 0 0 0 0 0 0 3.9490 -4.6862 -1.2217 H 0 0 0 0 0 0 3.9658 -2.2287 -1.0074 H 0 0 0 0 0 0 -0.0135 -2.3611 0.6798 H 0 0 0 0 0 0 -0.0261 -4.7934 0.4653 H 0 0 0 0 0 0 0.8187 -0.3360 1.5384 H 0 0 0 0 0 0 0.0923 -0.1507 -0.0680 H 0 0 0 0 0 0 3.1356 1.1284 -0.2695 H 0 0 0 0 0 0 2.7760 2.8296 0.0717 H 0 0 0 0 0 0 -1.3731 -9.1628 -2.2700 H 0 0 0 0 0 0 -0.6803 -8.1102 -3.4257 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 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 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 35 1 0 0 0 19 20 1 0 0 0 19 33 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 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 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 33 34 3 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC02604747 > 20_R_12_19_22_21 > 28.4575 > 0.000100784 > 1 > 20_R_12_19_22_21 > 20_R_12_19_22_21 > ZINC02604747-191 $$$$ ZINC02604748 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.9198 -1.4279 0.2509 C 0 0 0 0 0 0 -2.7110 -1.1240 1.1442 C 0 0 0 0 0 0 -1.5727 -0.4321 0.3864 C 0 0 0 0 0 0 -0.5100 -0.1958 1.2974 O 0 0 0 0 0 0 0.6179 0.4453 0.8336 C 0 0 0 0 0 0 1.6387 0.6971 1.7706 C 0 0 0 0 0 0 2.8239 1.3539 1.3872 C 0 0 0 0 0 0 3.0113 1.7744 0.0537 C 0 0 0 0 0 0 1.9964 1.5129 -0.8902 C 0 0 0 0 0 0 0.8092 0.8575 -0.5083 C 0 0 0 0 0 0 4.2339 2.4869 -0.3350 C 0 0 0 0 0 0 4.3922 3.5902 -1.2367 C 0 0 0 0 0 0 5.7288 3.8125 -1.1933 C 0 0 0 0 0 0 6.3297 2.9343 -0.3396 N 0 0 0 0 0 0 7.3139 2.8824 -0.1159 H 0 0 0 0 0 0 5.4034 2.1120 0.1987 N 0 0 0 0 0 0 6.3440 4.7933 -1.8970 O 0 0 0 0 0 0 5.5640 5.6721 -2.6198 C 0 0 0 0 0 0 4.2119 5.5458 -2.7100 C 0 0 0 0 0 0 3.4288 4.4008 -2.0644 C 0 0 2 0 0 0 3.0560 3.7904 -2.8869 H 0 0 0 0 0 0 2.2351 4.8859 -1.2503 C 0 0 0 0 0 0 2.4267 5.5138 -0.0012 C 0 0 0 0 0 0 1.3224 5.9470 0.7572 C 0 0 0 0 0 0 0.0036 5.7640 0.2727 C 0 0 0 0 0 0 -0.1788 5.1475 -0.9806 C 0 0 0 0 0 0 0.9240 4.7116 -1.7391 C 0 0 0 0 0 0 -1.1324 6.1523 0.9478 O 0 0 0 0 0 0 -0.9769 6.7452 2.2376 C 0 0 0 0 0 0 -2.3564 7.0730 2.8128 C 0 0 0 0 0 0 -2.4775 7.6136 3.9053 O 0 0 0 0 0 0 -3.4167 6.7495 2.0820 N 0 0 0 0 0 0 3.4329 6.4748 -3.4667 C 0 0 0 0 0 0 2.8377 7.2287 -4.1148 N 0 0 0 0 0 0 6.3228 6.6680 -3.2105 N 0 0 0 0 0 0 -4.3360 -0.5140 -0.1740 H 0 0 0 0 0 0 -3.6454 -2.0873 -0.5730 H 0 0 0 0 0 0 -4.7094 -1.9190 0.8202 H 0 0 0 0 0 0 -2.3405 -2.0514 1.5826 H 0 0 0 0 0 0 -3.0240 -0.4942 1.9778 H 0 0 0 0 0 0 -1.9272 0.5107 -0.0336 H 0 0 0 0 0 0 -1.2331 -1.0678 -0.4330 H 0 0 0 0 0 0 1.5082 0.3853 2.7963 H 0 0 0 0 0 0 3.5938 1.5432 2.1213 H 0 0 0 0 0 0 2.1256 1.8157 -1.9172 H 0 0 0 0 0 0 0.0603 0.6835 -1.2648 H 0 0 0 0 0 0 3.4248 5.6548 0.3887 H 0 0 0 0 0 0 1.5171 6.4138 1.7105 H 0 0 0 0 0 0 -1.1785 5.0046 -1.3632 H 0 0 0 0 0 0 0.7518 4.2388 -2.6949 H 0 0 0 0 0 0 -0.4689 6.0620 2.9200 H 0 0 0 0 0 0 -0.3985 7.6680 2.1727 H 0 0 0 0 0 0 -3.2487 6.3081 1.1900 H 0 0 0 0 0 0 -4.3385 6.9507 2.4306 H 0 0 0 0 0 0 7.3252 6.7090 -3.0844 H 0 0 0 0 0 0 5.9244 7.4206 -3.7589 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 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 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 35 1 0 0 0 19 20 1 0 0 0 19 33 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 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 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 33 34 3 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC02604748 > 20_S_12_19_22_21 > 28.4575 > 7.30741e-05 > 1 > 20_S_12_19_22_21 > 20_S_12_19_22_21 > ZINC02604748-192 $$$$ ZINC02604896 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.6549 -1.9042 2.4744 C 0 0 0 0 0 0 4.7432 -1.4888 0.1983 C 0 0 0 0 0 0 3.6136 -2.4844 0.2769 C 0 0 0 0 0 0 3.6111 -3.8566 0.2585 C 0 0 0 0 0 0 2.2898 -4.2977 0.3205 N 0 0 0 0 0 0 1.4960 -3.2786 0.3835 N 0 0 0 0 0 0 2.2614 -2.1607 0.3637 N 0 0 0 0 0 0 1.6685 -0.8769 0.4723 C 0 0 0 0 0 0 0.3456 -0.5292 0.0483 C 0 0 0 0 0 0 0.1177 0.7328 0.2949 N 0 0 0 0 0 0 1.2994 1.2073 0.8858 O 0 0 0 0 0 0 2.2527 0.1815 0.9837 N 0 0 0 0 0 0 -0.6234 -1.3312 -0.5684 N 0 0 0 0 0 0 4.8044 -4.7516 0.2185 C 0 0 0 0 0 0 5.9391 -4.3103 0.4078 O 0 0 0 0 0 0 4.5174 -6.0337 -0.0369 N 0 0 0 0 0 0 5.4420 -7.0199 -0.1247 N 0 0 0 0 0 0 5.0132 -8.2090 -0.3625 C 0 0 0 0 0 0 5.9192 -9.3626 -0.4818 C 0 0 0 0 0 0 7.3213 -9.2258 -0.3485 C 0 0 0 0 0 0 8.1641 -10.3488 -0.4681 C 0 0 0 0 0 0 7.6108 -11.6187 -0.7219 C 0 0 0 0 0 0 6.2182 -11.7633 -0.8557 C 0 0 0 0 0 0 5.3758 -10.6409 -0.7365 C 0 0 0 0 0 0 8.4110 -12.7146 -0.8402 O 0 0 0 0 0 0 5.9254 0.3458 1.3922 C 0 0 0 0 0 0 7.4142 0.0904 1.0527 C 0 0 0 0 0 0 8.1724 1.4150 0.8656 C 0 0 0 0 0 0 8.0344 2.3180 2.1019 C 0 0 0 0 0 0 6.5586 2.5686 2.4511 C 0 0 0 0 0 0 5.7962 1.2467 2.6411 C 0 0 0 0 0 0 6.5662 -2.3700 2.0966 H 0 0 0 0 0 0 5.8831 -1.4621 3.4436 H 0 0 0 0 0 0 4.9342 -2.7012 2.6593 H 0 0 0 0 0 0 5.6236 -1.9348 -0.2652 H 0 0 0 0 0 0 4.4464 -0.6961 -0.4901 H 0 0 0 0 0 0 -1.5318 -0.9441 -0.7873 H 0 0 0 0 0 0 -0.5046 -2.3216 -0.7272 H 0 0 0 0 0 0 3.5480 -6.2943 -0.1616 H 0 0 0 0 0 0 3.9441 -8.3935 -0.4837 H 0 0 0 0 0 0 7.7618 -8.2584 -0.1540 H 0 0 0 0 0 0 9.2317 -10.2233 -0.3633 H 0 0 0 0 0 0 5.7963 -12.7391 -1.0506 H 0 0 0 0 0 0 4.3091 -10.7750 -0.8430 H 0 0 0 0 0 0 9.3342 -12.5394 -0.7419 H 0 0 0 0 0 0 5.4998 0.9270 0.5714 H 0 0 0 0 0 0 7.9046 -0.4728 1.8479 H 0 0 0 0 0 0 7.5130 -0.5058 0.1447 H 0 0 0 0 0 0 7.7964 1.9397 -0.0144 H 0 0 0 0 0 0 9.2279 1.2166 0.6710 H 0 0 0 0 0 0 8.5400 3.2690 1.9245 H 0 0 0 0 0 0 8.5436 1.8610 2.9523 H 0 0 0 0 0 0 6.0912 3.1593 1.6613 H 0 0 0 0 0 0 6.4924 3.1719 3.3583 H 0 0 0 0 0 0 4.7476 1.4678 2.8480 H 0 0 0 0 0 0 6.1903 0.7501 3.5282 H 0 0 0 0 0 0 5.1127 -0.9017 1.5172 N 0 3 2 0 0 0 4.2357 -0.5821 1.9072 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 57 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 57 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 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 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 57 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 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 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02604896 > 57_R_26_2_1_58 > 49.1579 > 8.31564e-05 > 1 > 57_R_26_2_1_58 > 57_R_26_2_1_58 > ZINC02604896-193 $$$$ ZINC02616929 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.6224 3.4315 3.8723 C 0 0 0 0 0 0 -4.5755 2.5412 2.7673 O 0 0 0 0 0 0 -3.3970 2.4483 2.0595 C 0 0 0 0 0 0 -3.3964 1.6061 0.9302 C 0 0 0 0 0 0 -2.2374 1.4511 0.1459 C 0 0 0 0 0 0 -1.0544 2.1387 0.4852 C 0 0 0 0 0 0 -1.0448 2.9829 1.6139 C 0 0 0 0 0 0 -2.2061 3.1391 2.3960 C 0 0 0 0 0 0 0.1985 1.9642 -0.3619 C 0 0 0 0 0 0 0.0449 2.3300 -1.7669 N 0 0 0 0 0 0 -0.4998 3.4555 -2.2503 C 0 0 0 0 0 0 -0.7805 4.4207 -1.5462 O 0 0 0 0 0 0 -0.7370 3.5248 -3.7580 C 0 0 0 0 0 0 -0.6629 1.9116 -4.6116 S 0 0 0 0 0 0 -1.0491 2.4581 -6.2420 C 0 0 0 0 0 0 -1.1152 3.7275 -6.6562 N 0 0 0 0 0 0 -1.4509 3.6778 -8.0061 N 0 0 0 0 0 0 -1.5707 2.3806 -8.3116 C 0 0 0 0 0 0 -1.3137 1.6090 -7.2436 N 0 0 0 0 0 0 -1.3317 0.1982 -7.1672 N 0 0 0 0 0 0 -1.9380 1.8593 -9.6700 C 0 0 0 0 0 0 -3.1957 0.9929 -9.6865 C 0 0 0 0 0 0 -3.0508 -0.3899 -9.9386 C 0 0 0 0 0 0 -4.1703 -1.2400 -9.9515 C 0 0 0 0 0 0 -5.4520 -0.7149 -9.7153 C 0 0 0 0 0 0 -5.6182 0.6625 -9.4704 C 0 0 0 0 0 0 -4.4923 1.5300 -9.4575 C 0 0 0 0 0 0 -4.7026 2.9095 -9.2155 C 0 0 0 0 0 0 -5.9976 3.4106 -8.9837 C 0 0 0 0 0 0 -7.1036 2.5424 -8.9943 C 0 0 0 0 0 0 -6.9134 1.1704 -9.2389 C 0 0 0 0 0 0 -5.6216 3.4128 4.3069 H 0 0 0 0 0 0 -3.9185 3.1364 4.6515 H 0 0 0 0 0 0 -4.4151 4.4579 3.5664 H 0 0 0 0 0 0 -4.2996 1.0781 0.6622 H 0 0 0 0 0 0 -2.2608 0.8066 -0.7201 H 0 0 0 0 0 0 -0.1498 3.5269 1.8778 H 0 0 0 0 0 0 -2.1573 3.7998 3.2474 H 0 0 0 0 0 0 0.5142 0.9225 -0.3028 H 0 0 0 0 0 0 1.0114 2.5582 0.0583 H 0 0 0 0 0 0 0.2434 1.6184 -2.4545 H 0 0 0 0 0 0 -1.7159 3.9746 -3.9294 H 0 0 0 0 0 0 0.0034 4.1992 -4.1892 H 0 0 0 0 0 0 -1.1561 -0.0395 -6.2001 H 0 0 0 0 0 0 -2.2768 -0.0930 -7.3799 H 0 0 0 0 0 0 -2.0714 2.6991 -10.3526 H 0 0 0 0 0 0 -1.0880 1.2960 -10.0551 H 0 0 0 0 0 0 -2.0719 -0.8117 -10.1181 H 0 0 0 0 0 0 -4.0468 -2.2962 -10.1433 H 0 0 0 0 0 0 -6.3080 -1.3740 -9.7270 H 0 0 0 0 0 0 -3.8843 3.6127 -9.2004 H 0 0 0 0 0 0 -6.1402 4.4653 -8.7969 H 0 0 0 0 0 0 -8.0968 2.9287 -8.8164 H 0 0 0 0 0 0 -7.7684 0.5102 -9.2480 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 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 14 1 0 0 0 13 42 1 0 0 0 13 43 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 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 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 31 1 0 0 0 26 27 1 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 54 1 0 0 0 M END > ZINC02616929 > 2.02637 > 9.97978e-05 > 1 > ZINC02616929-194 $$$$ ZINC02618307 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4199 1.4778 -0.7505 C 0 0 0 0 0 0 -1.8872 1.9138 0.6209 C 0 0 0 0 0 0 -3.1164 1.4847 1.1348 C 0 0 0 0 0 0 -3.5114 1.8965 2.4300 C 0 0 0 0 0 0 -2.6299 2.7532 3.1559 C 0 0 0 0 0 0 -2.9226 3.2601 4.4507 C 0 0 0 0 0 0 -2.0176 4.1040 5.1202 C 0 0 0 0 0 0 -0.8066 4.4608 4.5076 C 0 0 0 0 0 0 -0.5129 3.9726 3.2233 C 0 0 0 0 0 0 -1.4040 3.1273 2.5350 C 0 0 0 0 0 0 -1.0548 2.7124 1.3016 N 0 0 0 0 0 0 -4.8212 1.3979 2.9512 C 0 0 0 0 0 0 -5.0770 1.1784 4.1346 O 0 0 0 0 0 0 -5.7123 1.2063 1.9628 O 0 0 0 0 0 0 -7.0140 0.7185 2.2704 C 0 0 0 0 0 0 -7.8642 0.6803 0.9981 C 0 0 0 0 0 0 -8.9109 0.0386 0.9754 O 0 0 0 0 0 0 -7.4254 1.3751 -0.0610 N 0 0 0 0 0 0 -8.0936 1.4386 -1.3560 C 0 0 0 0 0 0 -9.3002 2.3922 -1.3325 C 0 0 0 0 0 0 -9.9772 2.4812 -2.6868 C 0 0 0 0 0 0 -9.6609 3.5348 -3.5724 C 0 0 0 0 0 0 -10.2868 3.6094 -4.8331 C 0 0 0 0 0 0 -11.2237 2.6260 -5.2049 C 0 0 0 0 0 0 -11.5480 1.5755 -4.3258 C 0 0 0 0 0 0 -10.9221 1.5025 -3.0653 C 0 0 0 0 0 0 -12.0393 2.7221 -6.7962 S 0 0 0 0 0 0 -11.8551 4.0746 -7.3384 O 0 0 0 0 0 0 -11.7112 1.5300 -7.5875 O 0 0 0 0 0 0 -13.6848 2.6003 -6.3890 N 0 0 0 0 0 0 -0.8757 0.5363 -0.6777 H 0 0 0 0 0 0 -0.7561 2.2230 -1.1906 H 0 0 0 0 0 0 -2.2649 1.3391 -1.4245 H 0 0 0 0 0 0 -3.7352 0.8213 0.5472 H 0 0 0 0 0 0 -3.8396 3.0226 4.9655 H 0 0 0 0 0 0 -2.2543 4.4772 6.1079 H 0 0 0 0 0 0 -0.1068 5.1077 5.0174 H 0 0 0 0 0 0 0.4130 4.2446 2.7414 H 0 0 0 0 0 0 -6.9543 -0.2860 2.6932 H 0 0 0 0 0 0 -7.5092 1.3614 3.0005 H 0 0 0 0 0 0 -6.5464 1.8596 0.0528 H 0 0 0 0 0 0 -7.3713 1.7716 -2.1019 H 0 0 0 0 0 0 -8.4099 0.4373 -1.6559 H 0 0 0 0 0 0 -10.0343 2.0560 -0.5982 H 0 0 0 0 0 0 -8.9888 3.3891 -1.0180 H 0 0 0 0 0 0 -8.9391 4.2886 -3.2915 H 0 0 0 0 0 0 -10.0529 4.4121 -5.5177 H 0 0 0 0 0 0 -12.2719 0.8331 -4.6296 H 0 0 0 0 0 0 -11.1676 0.6927 -2.3920 H 0 0 0 0 0 0 -13.9845 3.4853 -5.9867 H 0 0 0 0 0 0 -14.2049 2.3989 -7.2400 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 11 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 12 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 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 39 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 1 0 0 0 19 42 1 0 0 0 19 43 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 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 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02618307 > -62.6212 > 6.49568e-05 > 1 > ZINC02618307-195 $$$$ ZINC02630564 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.9422 0.2095 0.2491 C 0 0 0 0 0 0 -1.9509 1.2976 -0.0475 C 0 0 0 0 0 0 -2.2078 2.5218 -0.7521 C 0 0 0 0 0 0 -3.3184 3.1391 -1.3730 C 0 0 0 0 0 0 -3.1931 4.4022 -1.9941 C 0 0 0 0 0 0 -1.9527 5.0751 -2.0071 C 0 0 0 0 0 0 -0.8300 4.4831 -1.3963 C 0 0 0 0 0 0 -0.9808 3.2275 -0.7861 C 0 0 0 0 0 0 -0.0130 2.4917 -0.1429 O 0 0 0 0 0 0 -0.6112 1.3311 0.2978 C 0 0 0 0 0 0 0.2061 0.3538 1.0266 C 0 0 0 0 0 0 -0.2363 -0.7096 1.4617 O 0 0 0 0 0 0 1.4787 0.7522 1.1600 O 0 0 0 0 0 0 2.4105 -0.0779 1.8432 C 0 0 0 0 0 0 3.7894 0.5880 1.8465 C 0 0 0 0 0 0 4.7489 0.0140 2.3549 O 0 0 0 0 0 0 3.8957 1.7976 1.2784 N 0 0 0 0 0 0 5.1192 2.5878 1.2075 C 0 0 0 0 0 0 6.0663 2.0780 0.1080 C 0 0 0 0 0 0 7.3251 2.9182 0.0103 C 0 0 0 0 0 0 7.4140 3.9579 -0.9414 C 0 0 0 0 0 0 8.5834 4.7401 -1.0236 C 0 0 0 0 0 0 9.6576 4.4829 -0.1512 C 0 0 0 0 0 0 9.5787 3.4461 0.7984 C 0 0 0 0 0 0 8.4091 2.6638 0.8789 C 0 0 0 0 0 0 11.1418 5.4756 -0.2808 S 0 0 0 0 0 0 10.7930 6.8966 -0.1591 O 0 0 0 0 0 0 12.1919 4.8710 0.5490 O 0 0 0 0 0 0 11.6183 5.2284 -1.8929 N 0 0 0 0 0 0 -3.0456 0.0511 1.3231 H 0 0 0 0 0 0 -3.9312 0.4470 -0.1429 H 0 0 0 0 0 0 -2.6336 -0.7379 -0.1943 H 0 0 0 0 0 0 -4.2720 2.6336 -1.3687 H 0 0 0 0 0 0 -4.0548 4.8580 -2.4633 H 0 0 0 0 0 0 -1.8656 6.0420 -2.4843 H 0 0 0 0 0 0 0.1290 4.9770 -1.3921 H 0 0 0 0 0 0 2.0946 -0.2433 2.8748 H 0 0 0 0 0 0 2.4893 -1.0514 1.3558 H 0 0 0 0 0 0 3.0452 2.1848 0.8921 H 0 0 0 0 0 0 4.8488 3.6262 1.0137 H 0 0 0 0 0 0 5.6228 2.5736 2.1764 H 0 0 0 0 0 0 6.3527 1.0436 0.3053 H 0 0 0 0 0 0 5.5580 2.0749 -0.8570 H 0 0 0 0 0 0 6.5894 4.1609 -1.6098 H 0 0 0 0 0 0 8.6683 5.5395 -1.7458 H 0 0 0 0 0 0 10.4120 3.2582 1.4601 H 0 0 0 0 0 0 8.3456 1.8699 1.6105 H 0 0 0 0 0 0 12.0152 4.2950 -1.9718 H 0 0 0 0 0 0 12.3143 5.9331 -2.1253 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 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 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 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 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 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02630564 > -22.6397 > 5.6862e-05 > 1 > ZINC02630564-196 $$$$ ZINC02638491 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.0824 3.2783 -1.9645 C 0 0 0 0 0 0 4.0057 3.4212 -0.4349 C 0 0 0 0 0 0 2.7949 4.1441 -0.0085 N 0 0 0 0 0 0 1.5828 3.4241 0.0217 C 0 0 0 0 0 0 1.3345 2.4458 0.9442 C 0 0 0 0 0 0 0.1394 1.7211 0.9268 N 0 0 0 0 0 0 -0.8586 2.0149 -0.0352 C 0 0 0 0 0 0 -1.9366 1.4317 -0.1014 O 0 0 0 0 0 0 -0.5782 3.0008 -0.9637 N 0 0 0 0 0 0 -1.2940 3.1842 -1.6496 H 0 0 0 0 0 0 0.5911 3.7390 -1.0228 C 0 0 0 0 0 0 0.7317 4.5858 -1.9090 O 0 0 0 0 0 0 -0.2228 0.7061 1.8993 C 0 0 0 0 0 0 -1.2221 1.1444 2.9634 C 0 0 0 0 0 0 -1.1781 2.4464 3.5108 C 0 0 0 0 0 0 -2.1014 2.8307 4.5027 C 0 0 0 0 0 0 -3.0708 1.9157 4.9554 C 0 0 0 0 0 0 -3.1160 0.6159 4.4164 C 0 0 0 0 0 0 -2.1929 0.2310 3.4249 C 0 0 0 0 0 0 2.2506 2.1801 1.9587 N 0 0 0 0 0 0 2.7675 5.4747 0.2399 C 0 0 0 0 0 0 1.8079 6.0472 0.7592 O 0 0 0 0 0 0 3.9232 6.3801 -0.1853 C 0 0 0 0 0 0 2.8532 7.8738 -1.8595 C 0 0 0 0 0 0 2.1959 9.2470 -2.0667 C 0 0 0 0 0 0 3.1280 10.3136 -1.6775 N 0 0 0 0 0 0 3.5459 10.2192 -0.2738 C 0 0 0 0 0 0 4.2104 8.8506 -0.0140 C 0 0 0 0 0 0 3.6749 11.1465 -2.5954 C 0 0 0 0 0 0 3.4691 11.0043 -3.7955 O 0 0 0 0 0 0 4.5752 12.2929 -2.1411 C 0 0 0 0 0 0 4.9955 2.7579 -2.2574 H 0 0 0 0 0 0 3.2461 2.6932 -2.3505 H 0 0 0 0 0 0 4.0734 4.2384 -2.4789 H 0 0 0 0 0 0 4.9108 3.8945 -0.0517 H 0 0 0 0 0 0 4.0127 2.4199 -0.0017 H 0 0 0 0 0 0 -0.6115 -0.1395 1.3268 H 0 0 0 0 0 0 0.6882 0.3373 2.3654 H 0 0 0 0 0 0 -0.4393 3.1576 3.1740 H 0 0 0 0 0 0 -2.0689 3.8276 4.9174 H 0 0 0 0 0 0 -3.7813 2.2096 5.7148 H 0 0 0 0 0 0 -3.8612 -0.0863 4.7619 H 0 0 0 0 0 0 -2.2400 -0.7681 3.0158 H 0 0 0 0 0 0 3.0518 2.7705 2.1206 H 0 0 0 0 0 0 1.9932 1.5952 2.7433 H 0 0 0 0 0 0 4.6281 6.4175 0.6464 H 0 0 0 0 0 0 4.4622 6.0044 -1.0546 H 0 0 0 0 0 0 3.6786 7.7563 -2.5645 H 0 0 0 0 0 0 2.1308 7.0880 -2.0903 H 0 0 0 0 0 0 1.2921 9.3313 -1.4608 H 0 0 0 0 0 0 1.8526 9.3375 -3.1000 H 0 0 0 0 0 0 2.6630 10.3370 0.3573 H 0 0 0 0 0 0 4.2250 11.0152 0.0320 H 0 0 0 0 0 0 4.4259 8.7481 1.0511 H 0 0 0 0 0 0 5.1686 8.8046 -0.5355 H 0 0 0 0 0 0 5.5163 11.9176 -1.7403 H 0 0 0 0 0 0 4.8107 12.9402 -2.9871 H 0 0 0 0 0 0 4.0788 12.9059 -1.3887 H 0 0 0 0 0 0 3.3552 7.7216 -0.4661 N 0 3 0 0 0 0 2.5225 7.7118 0.1210 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 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 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 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 43 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 23 59 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 59 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 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 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 > ZINC02638491 > 15.5633 > 9.2103e-05 > 1 > ZINC02638491-197 $$$$ ZINC02645276 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.3082 2.8701 5.2273 C 0 0 0 0 0 0 -1.7725 2.5170 3.8550 C 0 0 0 0 0 0 -1.9219 1.2058 3.3538 C 0 0 0 0 0 0 -1.4209 0.8761 2.0784 C 0 0 0 0 0 0 -0.7706 1.8608 1.3099 C 0 0 0 0 0 0 -0.6118 3.1689 1.8061 C 0 0 0 0 0 0 -1.1147 3.4971 3.0809 C 0 0 0 0 0 0 -0.1497 1.4499 -0.3198 S 0 0 0 0 0 0 0.0439 -0.0044 -0.3955 O 0 0 0 0 0 0 0.9289 2.3825 -0.6773 O 0 0 0 0 0 0 -1.4889 1.8108 -1.3297 N 0 0 2 0 0 0 -1.9159 3.2063 -1.4908 C 0 0 0 0 0 0 -2.5630 3.4211 -2.8696 C 0 0 0 0 0 0 -2.9885 4.8756 -3.0870 C 0 0 0 0 0 0 -3.5485 5.4975 -2.1878 O 0 0 0 0 0 0 -2.7261 5.4188 -4.2814 N 0 0 0 0 0 0 -3.0678 6.7918 -4.6328 C 0 0 0 0 0 0 -2.5695 7.1424 -6.0420 C 0 0 0 0 0 0 -2.9154 8.5675 -6.4295 C 0 0 0 0 0 0 -4.1272 8.8444 -7.1000 C 0 0 0 0 0 0 -4.4508 10.1695 -7.4546 C 0 0 0 0 0 0 -3.5638 11.2140 -7.1331 C 0 0 0 0 0 0 -2.3522 10.9467 -6.4672 C 0 0 0 0 0 0 -2.0294 9.6210 -6.1135 C 0 0 0 0 0 0 -3.9788 12.8898 -7.6080 S 0 0 0 0 0 0 -5.2680 13.2637 -7.0137 O 0 0 0 0 0 0 -2.7880 13.7347 -7.4491 O 0 0 0 0 0 0 -4.2360 12.7542 -9.2822 N 0 0 0 0 0 0 -1.5398 2.7098 5.9840 H 0 0 0 0 0 0 -2.6173 3.9151 5.2681 H 0 0 0 0 0 0 -3.1726 2.2553 5.4801 H 0 0 0 0 0 0 -2.4174 0.4484 3.9447 H 0 0 0 0 0 0 -1.5265 -0.1255 1.6874 H 0 0 0 0 0 0 -0.1051 3.9104 1.2052 H 0 0 0 0 0 0 -0.9910 4.5015 3.4607 H 0 0 0 0 0 0 -2.2472 1.1517 -1.1640 H 0 0 0 0 0 0 -2.6058 3.4689 -0.6868 H 0 0 0 0 0 0 -1.0517 3.8658 -1.3914 H 0 0 0 0 0 0 -1.8649 3.1197 -3.6516 H 0 0 0 0 0 0 -3.4474 2.7921 -2.9733 H 0 0 0 0 0 0 -2.2574 4.8528 -4.9717 H 0 0 0 0 0 0 -4.1503 6.9195 -4.5724 H 0 0 0 0 0 0 -2.6295 7.4727 -3.9002 H 0 0 0 0 0 0 -1.4877 7.0135 -6.1021 H 0 0 0 0 0 0 -3.0024 6.4611 -6.7759 H 0 0 0 0 0 0 -4.8142 8.0461 -7.3424 H 0 0 0 0 0 0 -5.3744 10.3983 -7.9669 H 0 0 0 0 0 0 -1.6806 11.7589 -6.2287 H 0 0 0 0 0 0 -1.1017 9.4193 -5.5967 H 0 0 0 0 0 0 -3.3322 12.6672 -9.7409 H 0 0 0 0 0 0 -4.7157 13.5955 -9.5942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 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 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 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 M END > ZINC02645276 > -30.0156 > 7.79614e-05 > 1 > 11_S_8_12_36 > 11_S_8_12_36 > ZINC02645276-198 $$$$ ZINC02645279 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -2.4109 5.1220 -4.7649 C 0 0 0 0 0 0 -2.1090 4.2110 -3.5884 C 0 0 0 0 0 0 -1.2378 4.6625 -2.5725 C 0 0 0 0 0 0 -0.9424 3.8374 -1.4703 C 0 0 0 0 0 0 -1.5187 2.5570 -1.3875 C 0 0 0 0 0 0 -2.3911 2.0974 -2.3918 C 0 0 0 0 0 0 -2.6912 2.9221 -3.4979 C 0 0 0 0 0 0 -3.6369 2.4128 -4.5711 C 0 0 0 0 0 0 -1.1256 1.4959 0.0012 S 0 0 0 0 0 0 -2.2000 0.5058 0.1559 O 0 0 0 0 0 0 -0.6812 2.3215 1.1333 O 0 0 0 0 0 0 0.2447 0.6341 -0.5674 N 0 0 2 0 0 0 1.5052 1.3523 -0.7932 C 0 0 0 0 0 0 2.7087 0.4213 -0.5675 C 0 0 0 0 0 0 4.0429 1.1474 -0.7576 C 0 0 0 0 0 0 4.2031 1.9089 -1.7080 O 0 0 0 0 0 0 5.0029 0.9112 0.1443 N 0 0 0 0 0 0 6.3211 1.5317 0.0966 C 0 0 0 0 0 0 7.1684 1.1242 1.3103 C 0 0 0 0 0 0 8.5463 1.7578 1.2809 C 0 0 0 0 0 0 9.6230 1.0824 0.6651 C 0 0 0 0 0 0 10.9016 1.6742 0.6329 C 0 0 0 0 0 0 11.0983 2.9417 1.2125 C 0 0 0 0 0 0 10.0312 3.6211 1.8310 C 0 0 0 0 0 0 8.7529 3.0280 1.8629 C 0 0 0 0 0 0 12.7329 3.6720 1.1822 S 0 0 0 0 0 0 13.1916 3.7917 -0.2072 O 0 0 0 0 0 0 12.7548 4.8200 2.0978 O 0 0 0 0 0 0 13.6940 2.4746 1.9102 N 0 0 0 0 0 0 -3.4776 5.3418 -4.8140 H 0 0 0 0 0 0 -1.8789 6.0702 -4.6826 H 0 0 0 0 0 0 -2.1096 4.6512 -5.7008 H 0 0 0 0 0 0 -0.7913 5.6449 -2.6310 H 0 0 0 0 0 0 -0.2780 4.1766 -0.6887 H 0 0 0 0 0 0 -2.8259 1.1126 -2.2986 H 0 0 0 0 0 0 -4.5051 3.0667 -4.6568 H 0 0 0 0 0 0 -3.1343 2.3747 -5.5378 H 0 0 0 0 0 0 -3.9976 1.4096 -4.3421 H 0 0 0 0 0 0 -0.0217 0.0009 -1.3189 H 0 0 0 0 0 0 1.5105 1.7654 -1.8035 H 0 0 0 0 0 0 1.5707 2.1989 -0.1072 H 0 0 0 0 0 0 2.6586 -0.0037 0.4358 H 0 0 0 0 0 0 2.6762 -0.4133 -1.2681 H 0 0 0 0 0 0 4.8006 0.2795 0.9036 H 0 0 0 0 0 0 6.8222 1.2405 -0.8286 H 0 0 0 0 0 0 6.2094 2.6175 0.0653 H 0 0 0 0 0 0 6.6666 1.4145 2.2347 H 0 0 0 0 0 0 7.2785 0.0394 1.3469 H 0 0 0 0 0 0 9.4744 0.1121 0.2128 H 0 0 0 0 0 0 11.7356 1.1711 0.1648 H 0 0 0 0 0 0 10.1981 4.5928 2.2731 H 0 0 0 0 0 0 7.9339 3.5544 2.3327 H 0 0 0 0 0 0 14.6681 2.6924 1.7127 H 0 0 0 0 0 0 13.5208 2.4881 2.9125 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 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 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 39 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 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 M END > ZINC02645279 > -31.3132 > 4.88503e-05 > 1 > 12_S_9_13_39 > 12_S_9_13_39 > ZINC02645279-199 $$$$ ZINC02646254 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.6228 3.5034 8.9730 C 0 0 0 0 0 0 0.3769 4.2871 10.1183 C 0 0 0 0 0 0 -0.7470 4.0163 10.9209 C 0 0 0 0 0 0 -1.6207 2.9604 10.5981 C 0 0 0 0 0 0 -1.3741 2.1768 9.4527 C 0 0 0 0 0 0 -0.2542 2.4487 8.6357 C 0 0 0 0 0 0 -0.0030 1.6203 7.3909 C 0 0 0 0 0 0 -0.6910 2.2278 6.1590 C 0 0 0 0 0 0 -0.4519 1.4258 4.9618 N 0 0 0 0 0 0 -0.9357 1.7540 3.7598 C 0 0 0 0 0 0 -1.6200 2.7543 3.5547 O 0 0 0 0 0 0 -0.6268 0.8500 2.5725 C 0 0 0 0 0 0 -2.6709 0.6527 1.1669 C 0 0 0 0 0 0 -3.4940 1.3589 0.0761 C 0 0 0 0 0 0 -2.7032 1.5890 -1.1350 N 0 0 0 0 0 0 -1.4097 2.2410 -0.9168 C 0 0 0 0 0 0 -0.5873 1.5305 0.1713 C 0 0 0 0 0 0 -3.2199 1.4153 -2.3773 C 0 0 0 0 0 0 -4.5887 1.6673 -2.6333 C 0 0 0 0 0 0 -5.1225 1.4849 -3.9239 C 0 0 0 0 0 0 -4.2963 1.0465 -4.9732 C 0 0 0 0 0 0 -2.9353 0.7913 -4.7319 C 0 0 0 0 0 0 -2.3994 0.9749 -3.4423 C 0 0 0 0 0 0 -4.8094 0.8695 -6.2113 F 0 0 0 0 0 0 -1.0499 5.0232 12.3697 S 0 0 0 0 0 0 -1.1950 6.4261 11.9627 O 0 0 0 0 0 0 -2.0612 4.3555 13.1989 O 0 0 0 0 0 0 0.4136 4.9088 13.2251 N 0 0 0 0 0 0 1.4836 3.7228 8.3574 H 0 0 0 0 0 0 1.0346 5.1014 10.3883 H 0 0 0 0 0 0 -2.4771 2.7636 11.2275 H 0 0 0 0 0 0 -2.0530 1.3726 9.2070 H 0 0 0 0 0 0 -0.3605 0.6045 7.5664 H 0 0 0 0 0 0 1.0736 1.5461 7.2295 H 0 0 0 0 0 0 -0.3269 3.2445 5.9957 H 0 0 0 0 0 0 -1.7658 2.3058 6.3359 H 0 0 0 0 0 0 0.1113 0.5945 5.0740 H 0 0 0 0 0 0 -0.8801 -0.1873 2.7980 H 0 0 0 0 0 0 0.4484 0.8910 2.3906 H 0 0 0 0 0 0 -3.2541 0.6059 2.0883 H 0 0 0 0 0 0 -2.4690 -0.3768 0.8653 H 0 0 0 0 0 0 -4.3715 0.7485 -0.1472 H 0 0 0 0 0 0 -3.8692 2.3173 0.4407 H 0 0 0 0 0 0 -0.8260 2.3058 -1.8360 H 0 0 0 0 0 0 -1.5989 3.2754 -0.6230 H 0 0 0 0 0 0 -0.2581 0.5543 -0.1895 H 0 0 0 0 0 0 0.3109 2.1137 0.3814 H 0 0 0 0 0 0 -5.2479 2.0217 -1.8553 H 0 0 0 0 0 0 -6.1665 1.6842 -4.1165 H 0 0 0 0 0 0 -2.3070 0.4508 -5.5420 H 0 0 0 0 0 0 -1.3548 0.7523 -3.2894 H 0 0 0 0 0 0 0.4354 5.6610 13.9109 H 0 0 0 0 0 0 0.4464 4.0051 13.6914 H 0 0 0 0 0 0 -1.3890 1.3596 1.4063 N 0 3 0 0 0 0 -1.6534 2.2906 1.7234 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 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 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 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 54 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 18 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 54 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 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02646254 > -10.1589 > 8.6206e-05 > 1 > ZINC02646254-200 $$$$ ZINC02646948 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.8317 3.3616 -0.6662 C 0 0 0 0 0 0 -3.5680 2.8224 -0.3090 O 0 0 0 0 0 0 -3.4003 1.4520 -0.3302 C 0 0 0 0 0 0 -4.4847 0.5512 -0.4951 C 0 0 0 0 0 0 -4.2769 -0.8405 -0.4828 C 0 0 0 0 0 0 -2.9829 -1.3573 -0.3058 C 0 0 0 0 0 0 -1.8981 -0.4781 -0.1409 C 0 0 0 0 0 0 -2.0937 0.9234 -0.1475 C 0 0 0 0 0 0 -0.8985 1.8226 0.0083 C 0 0 0 0 0 0 -0.6906 2.7792 -0.7364 O 0 0 0 0 0 0 -0.0761 1.4900 1.0065 N 0 0 0 0 0 0 1.2207 2.0949 1.2645 C 0 0 0 0 0 0 2.2814 0.9979 1.2264 C 0 0 0 0 0 0 2.0124 -0.1304 1.6372 O 0 0 0 0 0 0 3.4830 1.3235 0.7400 N 0 0 0 0 0 0 4.5912 0.3824 0.6356 C 0 0 0 0 0 0 5.8019 1.0279 -0.0532 C 0 0 0 0 0 0 6.9684 0.0657 -0.1723 C 0 0 0 0 0 0 7.9451 0.0076 0.8463 C 0 0 0 0 0 0 9.0253 -0.8910 0.7378 C 0 0 0 0 0 0 9.1228 -1.7320 -0.3866 C 0 0 0 0 0 0 8.1551 -1.6788 -1.4082 C 0 0 0 0 0 0 7.0754 -0.7794 -1.2988 C 0 0 0 0 0 0 10.5117 -2.8541 -0.5205 S 0 0 0 0 0 0 10.5383 -3.7439 0.6468 O 0 0 0 0 0 0 10.5608 -3.3841 -1.8893 O 0 0 0 0 0 0 11.8496 -1.8170 -0.3723 N 0 0 0 0 0 0 -4.7618 4.4489 -0.6924 H 0 0 0 0 0 0 -5.1438 3.0280 -1.6568 H 0 0 0 0 0 0 -5.5973 3.0989 0.0646 H 0 0 0 0 0 0 -5.4958 0.9034 -0.6272 H 0 0 0 0 0 0 -5.1136 -1.5119 -0.6101 H 0 0 0 0 0 0 -2.8209 -2.4259 -0.3019 H 0 0 0 0 0 0 -0.9044 -0.8877 -0.0227 H 0 0 0 0 0 0 -0.2811 0.6501 1.5272 H 0 0 0 0 0 0 1.4581 2.8824 0.5469 H 0 0 0 0 0 0 1.2109 2.5495 2.2551 H 0 0 0 0 0 0 3.6208 2.2643 0.4043 H 0 0 0 0 0 0 4.8646 0.0365 1.6343 H 0 0 0 0 0 0 4.2677 -0.4977 0.0757 H 0 0 0 0 0 0 5.5276 1.3742 -1.0509 H 0 0 0 0 0 0 6.1260 1.9101 0.5009 H 0 0 0 0 0 0 7.8702 0.6468 1.7146 H 0 0 0 0 0 0 9.7804 -0.9485 1.5087 H 0 0 0 0 0 0 8.2445 -2.3295 -2.2663 H 0 0 0 0 0 0 6.3305 -0.7450 -2.0814 H 0 0 0 0 0 0 12.6700 -2.3894 -0.1865 H 0 0 0 0 0 0 11.9600 -1.3069 -1.2454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 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 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02646948 > -39.4016 > 8.82728e-05 > 1 > ZINC02646948-201 $$$$ ZINC02650544 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.0983 3.1695 -1.3035 C 0 0 0 0 0 0 3.2607 2.2130 -1.6159 C 0 0 0 0 0 0 2.7295 0.3547 -0.0321 C 0 0 0 0 0 0 2.4445 0.4701 1.4612 C 0 0 0 0 0 0 2.9709 1.4036 2.0614 O 0 0 0 0 0 0 1.6503 -0.4622 2.0150 N 0 0 0 0 0 0 1.2271 -0.5801 3.3678 C 0 0 0 0 0 0 1.2341 0.4909 4.2949 C 0 0 0 0 0 0 0.7690 0.2972 5.6111 C 0 0 0 0 0 0 0.2920 -0.9671 6.0240 C 0 0 0 0 0 0 0.2658 -2.0256 5.0929 C 0 0 0 0 0 0 0.7293 -1.8351 3.7774 C 0 0 0 0 0 0 -0.2373 -1.1871 7.4116 C 0 0 0 0 0 0 -1.1212 -2.0016 7.6432 O 0 0 0 0 0 0 0.3526 -0.5058 8.3850 N 0 0 0 0 0 0 5.1055 0.9966 -0.4516 C 0 0 0 0 0 0 5.9995 2.1332 0.0410 C 0 0 0 0 0 0 5.4534 3.1909 0.3438 O 0 0 0 0 0 0 7.3237 1.9036 0.0903 N 0 0 0 0 0 0 8.3578 2.7835 0.5149 C 0 0 0 0 0 0 9.6695 2.5020 0.0782 C 0 0 0 0 0 0 10.7489 3.3165 0.4723 C 0 0 0 0 0 0 10.5353 4.4277 1.3231 C 0 0 0 0 0 0 9.2277 4.6970 1.7684 C 0 0 0 0 0 0 8.1463 3.8858 1.3767 C 0 0 0 0 0 0 11.5280 5.2763 1.7585 O 0 0 0 0 0 0 12.8593 5.0339 1.3268 C 0 0 0 0 0 0 1.1918 2.6467 -0.9979 H 0 0 0 0 0 0 2.3640 3.8702 -0.5097 H 0 0 0 0 0 0 1.8441 3.7638 -2.1826 H 0 0 0 0 0 0 4.0943 2.8178 -1.9776 H 0 0 0 0 0 0 2.9982 1.5405 -2.4342 H 0 0 0 0 0 0 3.1210 -0.6345 -0.2740 H 0 0 0 0 0 0 1.7801 0.4540 -0.5596 H 0 0 0 0 0 0 1.3284 -1.2106 1.4197 H 0 0 0 0 0 0 1.5717 1.4791 4.0217 H 0 0 0 0 0 0 0.7614 1.1346 6.2934 H 0 0 0 0 0 0 -0.1200 -2.9905 5.3940 H 0 0 0 0 0 0 0.6921 -2.6707 3.0937 H 0 0 0 0 0 0 1.1210 0.1096 8.1830 H 0 0 0 0 0 0 0.0289 -0.6633 9.3262 H 0 0 0 0 0 0 5.2613 0.1569 0.2278 H 0 0 0 0 0 0 5.4000 0.6722 -1.4508 H 0 0 0 0 0 0 7.6535 1.0132 -0.2502 H 0 0 0 0 0 0 9.8695 1.6622 -0.5709 H 0 0 0 0 0 0 11.7347 3.0682 0.1096 H 0 0 0 0 0 0 9.0555 5.5383 2.4243 H 0 0 0 0 0 0 7.1688 4.1309 1.7632 H 0 0 0 0 0 0 12.9447 5.0977 0.2413 H 0 0 0 0 0 0 13.5188 5.7896 1.7535 H 0 0 0 0 0 0 13.2160 4.0590 1.6618 H 0 0 0 0 0 0 3.6815 1.4285 -0.4233 N 0 3 1 0 0 0 3.6726 2.0719 0.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 52 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02650544 > 52_S_16_3_2_53 > -37.3736 > 8.6368e-05 > 1 > 52_S_16_3_2_53 > 52_S_16_3_2_53 > ZINC02650544-202 $$$$ ZINC02651203 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.8521 4.9093 -2.9803 C 0 0 0 0 0 0 5.0508 5.2693 -1.5009 C 0 0 0 0 0 0 5.0347 6.8094 -1.2742 C 0 0 0 0 0 0 3.8471 6.9787 -0.3926 C 0 0 0 0 0 0 3.3258 8.1639 0.1509 C 0 0 0 0 0 0 2.1780 8.0617 0.9660 C 0 0 0 0 0 0 1.5832 6.8017 1.2186 C 0 0 0 0 0 0 2.1287 5.6152 0.6574 C 0 0 0 0 0 0 3.2728 5.7441 -0.1515 C 0 0 0 0 0 0 3.9357 4.7232 -0.7743 O 0 0 0 0 0 0 1.6216 4.3498 0.8463 O 0 0 0 0 0 0 0.4649 4.2019 1.6655 C 0 0 0 0 0 0 0.0841 2.7214 1.7362 C 0 0 0 0 0 0 -0.9122 2.3639 2.3608 O 0 0 0 0 0 0 0.8811 1.8618 1.0900 N 0 0 0 0 0 0 0.7068 0.4154 1.0492 C 0 0 0 0 0 0 -0.3971 0.0021 0.0617 C 0 0 0 0 0 0 -0.5632 -1.5040 -0.0061 C 0 0 0 0 0 0 0.0885 -2.2462 -1.0154 C 0 0 0 0 0 0 -0.0642 -3.6462 -1.0708 C 0 0 0 0 0 0 -0.8641 -4.2990 -0.1141 C 0 0 0 0 0 0 -1.5198 -3.5662 0.8940 C 0 0 0 0 0 0 -1.3670 -2.1661 0.9476 C 0 0 0 0 0 0 -1.0628 -6.0757 -0.2105 S 0 0 0 0 0 0 0.2573 -6.7183 -0.1976 O 0 0 0 0 0 0 -2.1235 -6.4868 0.7184 O 0 0 0 0 0 0 -1.6958 -6.2977 -1.7716 N 0 0 0 0 0 0 6.3242 4.6239 -0.9353 C 0 0 0 0 0 0 5.6654 5.2935 -3.5962 H 0 0 0 0 0 0 4.8094 3.8288 -3.1188 H 0 0 0 0 0 0 3.9184 5.3244 -3.3613 H 0 0 0 0 0 0 4.9004 7.3715 -2.1989 H 0 0 0 0 0 0 5.9318 7.1722 -0.7716 H 0 0 0 0 0 0 3.7863 9.1210 -0.0469 H 0 0 0 0 0 0 1.7495 8.9529 1.4013 H 0 0 0 0 0 0 0.7072 6.7731 1.8479 H 0 0 0 0 0 0 -0.3762 4.7599 1.2515 H 0 0 0 0 0 0 0.6583 4.5613 2.6772 H 0 0 0 0 0 0 1.6725 2.2769 0.6143 H 0 0 0 0 0 0 1.6552 -0.0383 0.7599 H 0 0 0 0 0 0 0.4769 0.0453 2.0504 H 0 0 0 0 0 0 -1.3505 0.4455 0.3542 H 0 0 0 0 0 0 -0.1752 0.3868 -0.9346 H 0 0 0 0 0 0 0.7070 -1.7480 -1.7484 H 0 0 0 0 0 0 0.4271 -4.2293 -1.8364 H 0 0 0 0 0 0 -2.1327 -4.0802 1.6204 H 0 0 0 0 0 0 -1.8662 -1.6022 1.7236 H 0 0 0 0 0 0 -1.6234 -7.2862 -2.0012 H 0 0 0 0 0 0 -2.6691 -6.0017 -1.7692 H 0 0 0 0 0 0 6.4309 4.8373 0.1287 H 0 0 0 0 0 0 6.2987 3.5399 -1.0496 H 0 0 0 0 0 0 7.2162 4.9926 -1.4420 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 10 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 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 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 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 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02651203 > -15.7376 > 8.32044e-05 > 1 > ZINC02651203-203 $$$$ ZINC02652344 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.8647 1.0397 2.5263 C 0 0 0 0 0 0 -4.5958 2.2930 3.1090 C 0 0 0 0 0 0 -3.3780 2.9466 2.8403 C 0 0 0 0 0 0 -2.4372 2.3380 1.9890 C 0 0 0 0 0 0 -2.6864 1.0696 1.3881 C 0 0 0 0 0 0 -3.9159 0.4401 1.6746 C 0 0 0 0 0 0 -1.6760 0.5833 0.5646 N 0 0 0 0 0 0 -0.6514 1.4437 0.5444 C 0 0 0 0 0 0 -0.8566 2.9273 1.4850 S 0 0 0 0 0 0 0.5620 1.1950 -0.2809 C 0 0 0 0 0 0 0.3453 1.6137 -1.7421 C 0 0 0 0 0 0 1.5671 1.3721 -2.6222 C 0 0 0 0 0 0 2.6463 0.9990 -2.1648 O 0 0 0 0 0 0 1.3173 1.6195 -3.9118 O 0 0 0 0 0 0 2.3615 1.4464 -4.8679 C 0 0 0 0 0 0 1.8442 1.7537 -6.2768 C 0 0 0 0 0 0 2.6080 1.7045 -7.2374 O 0 0 0 0 0 0 0.5476 2.0665 -6.4084 N 0 0 0 0 0 0 -0.1098 2.4073 -7.6650 C 0 0 0 0 0 0 -0.4052 1.1593 -8.5141 C 0 0 0 0 0 0 -1.1149 1.5094 -9.8079 C 0 0 0 0 0 0 -2.5213 1.4156 -9.8959 C 0 0 0 0 0 0 -3.1772 1.7483 -11.0983 C 0 0 0 0 0 0 -2.4233 2.1789 -12.2070 C 0 0 0 0 0 0 -1.0208 2.2707 -12.1287 C 0 0 0 0 0 0 -0.3661 1.9369 -10.9262 C 0 0 0 0 0 0 -3.2449 2.5840 -13.7457 S 0 0 0 0 0 0 -4.6047 2.0299 -13.7131 O 0 0 0 0 0 0 -3.0018 3.9938 -14.0748 O 0 0 0 0 0 0 -2.3901 1.6614 -14.8886 N 0 0 0 0 0 0 -5.7993 0.5367 2.7324 H 0 0 0 0 0 0 -5.3256 2.7518 3.7631 H 0 0 0 0 0 0 -3.1600 3.9081 3.2813 H 0 0 0 0 0 0 -4.1180 -0.5203 1.2269 H 0 0 0 0 0 0 0.8166 0.1357 -0.2206 H 0 0 0 0 0 0 1.3989 1.7432 0.1540 H 0 0 0 0 0 0 -0.4974 1.0611 -2.1578 H 0 0 0 0 0 0 0.0882 2.6716 -1.7895 H 0 0 0 0 0 0 3.1981 2.1116 -4.6461 H 0 0 0 0 0 0 2.7360 0.4213 -4.8484 H 0 0 0 0 0 0 0.0064 2.0882 -5.5560 H 0 0 0 0 0 0 -1.0388 2.9315 -7.4384 H 0 0 0 0 0 0 0.5122 3.1074 -8.2268 H 0 0 0 0 0 0 0.5227 0.6384 -8.7565 H 0 0 0 0 0 0 -1.0129 0.4520 -7.9483 H 0 0 0 0 0 0 -3.1027 1.0894 -9.0453 H 0 0 0 0 0 0 -4.2527 1.6785 -11.1767 H 0 0 0 0 0 0 -0.4609 2.6004 -12.9921 H 0 0 0 0 0 0 0.7109 2.0119 -10.8644 H 0 0 0 0 0 0 -2.6696 0.6880 -14.7925 H 0 0 0 0 0 0 -2.6248 2.0121 -15.8144 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 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 39 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 1 0 0 0 19 42 1 0 0 0 19 43 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 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 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02652344 > -57.6987 > 9.31715e-05 > 1 > ZINC02652344-204 $$$$ ZINC02656478 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.7349 3.4911 -13.8688 C 0 0 0 0 0 0 -2.4829 3.3563 -13.2122 O 0 0 0 0 0 0 -2.4801 2.9525 -11.8955 C 0 0 0 0 0 0 -1.2232 2.8025 -11.2777 C 0 0 0 0 0 0 -1.1225 2.3937 -9.9337 C 0 0 0 0 0 0 -2.2858 2.1302 -9.1786 C 0 0 0 0 0 0 -3.5471 2.2740 -9.7952 C 0 0 0 0 0 0 -3.6476 2.6821 -11.1400 C 0 0 0 0 0 0 -2.2080 1.7103 -7.7773 C 0 0 0 0 0 0 -3.0415 0.8090 -7.2367 N 0 0 0 0 0 0 -2.6815 0.6725 -5.9008 N 0 0 0 0 0 0 -1.6593 1.5076 -5.7117 C 0 0 0 0 0 0 -1.3477 2.1561 -6.8412 N 0 0 0 0 0 0 -0.3463 3.1476 -6.9764 N 0 0 0 0 0 0 -0.7977 1.7720 -4.1963 S 0 0 0 0 0 0 -1.9198 0.8611 -3.0799 C 0 0 0 0 0 0 -1.5174 0.9046 -1.6069 C 0 0 0 0 0 0 -2.3408 0.6197 -0.7420 O 0 0 0 0 0 0 -0.2472 1.2275 -1.3276 N 0 0 0 0 0 0 0.3060 1.5090 -0.0079 C 0 0 0 0 0 0 -0.3780 2.6590 0.7154 C 0 0 0 0 0 0 0.0117 3.9852 0.4514 C 0 0 0 0 0 0 -0.6161 5.0524 1.1193 C 0 0 0 0 0 0 -1.6529 4.8088 2.0547 C 0 0 0 0 0 0 -2.0591 3.4782 2.3098 C 0 0 0 0 0 0 -1.4102 2.4105 1.6412 C 0 0 0 0 0 0 -3.0826 3.2957 3.2167 O 0 0 0 0 0 0 -3.6593 2.0029 3.3243 C 0 0 0 0 0 0 -2.3109 5.8083 2.7419 O 0 0 0 0 0 0 -1.9360 7.1556 2.5024 C 0 0 0 0 0 0 -3.5686 3.8050 -14.8992 H 0 0 0 0 0 0 -4.2749 2.5437 -13.8961 H 0 0 0 0 0 0 -4.3565 4.2489 -13.3900 H 0 0 0 0 0 0 -0.3261 3.0002 -11.8462 H 0 0 0 0 0 0 -0.1452 2.2748 -9.4899 H 0 0 0 0 0 0 -4.4461 2.0675 -9.2315 H 0 0 0 0 0 0 -4.6336 2.7780 -11.5680 H 0 0 0 0 0 0 -0.8208 4.0266 -7.1281 H 0 0 0 0 0 0 0.1204 3.2090 -6.0813 H 0 0 0 0 0 0 -1.9723 -0.1835 -3.3885 H 0 0 0 0 0 0 -2.9261 1.2718 -3.1725 H 0 0 0 0 0 0 0.3339 1.4313 -2.1270 H 0 0 0 0 0 0 0.2392 0.6063 0.6020 H 0 0 0 0 0 0 1.3688 1.7298 -0.1101 H 0 0 0 0 0 0 0.7957 4.1894 -0.2628 H 0 0 0 0 0 0 -0.2852 6.0537 0.8935 H 0 0 0 0 0 0 -1.7020 1.3853 1.8100 H 0 0 0 0 0 0 -4.5184 2.0476 3.9934 H 0 0 0 0 0 0 -4.0127 1.6398 2.3579 H 0 0 0 0 0 0 -2.9525 1.2862 3.7440 H 0 0 0 0 0 0 -2.0989 7.4355 1.4608 H 0 0 0 0 0 0 -2.5487 7.8129 3.1193 H 0 0 0 0 0 0 -0.8930 7.3326 2.7680 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 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 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02656478 > 8.97067 > 8.25887e-05 > 1 > ZINC02656478-205 $$$$ ZINC02656850 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.9062 3.3181 -1.0062 C 0 0 0 0 0 0 -5.0520 1.9263 -1.1664 C 0 0 0 0 0 0 -4.0257 1.0578 -0.7466 C 0 0 0 0 0 0 -2.8509 1.5752 -0.1684 C 0 0 0 0 0 0 -2.7140 2.9768 0.0154 C 0 0 0 0 0 0 -3.7385 3.8408 -0.4169 C 0 0 0 0 0 0 -1.5918 3.5147 0.6034 O 0 0 0 0 0 0 -0.7941 2.5720 1.3126 C 0 0 0 0 0 0 -0.5915 1.3176 0.4413 C 0 0 2 0 0 0 -0.1675 1.6033 -0.5219 H 0 0 0 0 0 0 -1.8590 0.7035 0.2169 O 0 0 0 0 0 0 0.3663 0.3167 1.1006 C 0 0 0 0 0 0 -0.0026 -0.7867 1.5031 O 0 0 0 0 0 0 1.6238 0.7794 1.1785 O 0 0 0 0 0 0 2.6269 -0.0372 1.7791 C 0 0 0 0 0 0 3.9807 0.6791 1.7487 C 0 0 0 0 0 0 4.9339 0.2190 2.3712 O 0 0 0 0 0 0 4.0754 1.8012 1.0214 N 0 0 0 0 0 0 5.2768 2.6197 0.8990 C 0 0 0 0 0 0 6.2985 1.9983 -0.0685 C 0 0 0 0 0 0 7.5354 2.8632 -0.2177 C 0 0 0 0 0 0 7.6493 3.7611 -1.3019 C 0 0 0 0 0 0 8.7976 4.5679 -1.4329 C 0 0 0 0 0 0 9.8258 4.4769 -0.4749 C 0 0 0 0 0 0 9.7218 3.5811 0.6059 C 0 0 0 0 0 0 8.5736 2.7744 0.7352 C 0 0 0 0 0 0 11.2978 5.4827 -0.6432 S 0 0 0 0 0 0 11.3588 6.0012 -2.0159 O 0 0 0 0 0 0 11.4170 6.3745 0.5168 O 0 0 0 0 0 0 12.5537 4.3448 -0.5155 N 0 0 0 0 0 0 -5.6919 3.9852 -1.3303 H 0 0 0 0 0 0 -5.9495 1.5239 -1.6136 H 0 0 0 0 0 0 -4.1338 -0.0094 -0.8740 H 0 0 0 0 0 0 -3.6303 4.9073 -0.2858 H 0 0 0 0 0 0 -1.2767 2.3179 2.2580 H 0 0 0 0 0 0 0.1599 3.0420 1.5532 H 0 0 0 0 0 0 2.3686 -0.2604 2.8160 H 0 0 0 0 0 0 2.7212 -0.9860 1.2475 H 0 0 0 0 0 0 3.2343 2.1067 0.5547 H 0 0 0 0 0 0 4.9865 3.6102 0.5473 H 0 0 0 0 0 0 5.7273 2.7605 1.8838 H 0 0 0 0 0 0 6.6047 1.0126 0.2860 H 0 0 0 0 0 0 5.8458 1.8428 -1.0486 H 0 0 0 0 0 0 6.8601 3.8362 -2.0364 H 0 0 0 0 0 0 8.8954 5.2571 -2.2594 H 0 0 0 0 0 0 10.5236 3.5247 1.3281 H 0 0 0 0 0 0 8.4917 2.0897 1.5682 H 0 0 0 0 0 0 12.6032 3.8192 -1.3850 H 0 0 0 0 0 0 13.4210 4.8513 -0.3527 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 1 0 0 0 9 11 1 0 0 0 9 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 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02656850 > 9_S_11_12_8_10 > -15.5013 > 7.51109e-05 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC02656850-206 $$$$ ZINC02656851 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.9871 0.8574 16.8748 C 0 0 0 0 0 0 -3.2076 1.5272 17.0883 C 0 0 0 0 0 0 -3.6862 2.4416 16.1299 C 0 0 0 0 0 0 -2.9501 2.6884 14.9553 C 0 0 0 0 0 0 -1.7076 2.0313 14.7512 C 0 0 0 0 0 0 -1.2401 1.1096 15.7076 C 0 0 0 0 0 0 -0.9482 2.2706 13.6286 O 0 0 0 0 0 0 -1.3137 3.4475 12.9150 C 0 0 0 0 0 0 -2.8442 3.4844 12.7422 C 0 0 1 0 0 0 -3.1824 2.5659 12.2614 H 0 0 0 0 0 0 -3.4506 3.5744 14.0299 O 0 0 0 0 0 0 -3.2891 4.6655 11.8698 C 0 0 0 0 0 0 -3.9429 5.6087 12.3152 O 0 0 0 0 0 0 -2.8910 4.5440 10.5938 O 0 0 0 0 0 0 -3.2214 5.5733 9.6636 C 0 0 0 0 0 0 -2.6830 5.2227 8.2730 C 0 0 0 0 0 0 -2.7109 6.0588 7.3740 O 0 0 0 0 0 0 -2.1987 3.9868 8.0860 N 0 0 0 0 0 0 -1.6283 3.4919 6.8378 C 0 0 0 0 0 0 -2.7167 3.1373 5.8103 C 0 0 0 0 0 0 -2.1249 2.5954 4.5233 C 0 0 0 0 0 0 -2.0246 1.2018 4.3179 C 0 0 0 0 0 0 -1.4672 0.7038 3.1231 C 0 0 0 0 0 0 -1.0083 1.6008 2.1403 C 0 0 0 0 0 0 -1.1078 2.9919 2.3354 C 0 0 0 0 0 0 -1.6664 3.4886 3.5303 C 0 0 0 0 0 0 -0.3176 0.9506 0.6219 S 0 0 0 0 0 0 0.7814 0.0301 0.9386 O 0 0 0 0 0 0 -0.1418 2.0544 -0.3307 O 0 0 0 0 0 0 -1.5863 0.0007 0.0096 N 0 0 0 0 0 0 -1.6206 0.1538 17.6083 H 0 0 0 0 0 0 -3.7791 1.3384 17.9857 H 0 0 0 0 0 0 -4.6248 2.9517 16.2897 H 0 0 0 0 0 0 -0.2998 0.6028 15.5478 H 0 0 0 0 0 0 -0.8090 3.4334 11.9485 H 0 0 0 0 0 0 -0.9592 4.3293 13.4517 H 0 0 0 0 0 0 -2.7919 6.5262 9.9787 H 0 0 0 0 0 0 -4.3035 5.7010 9.5978 H 0 0 0 0 0 0 -2.2074 3.3744 8.8882 H 0 0 0 0 0 0 -1.0242 2.6113 7.0584 H 0 0 0 0 0 0 -0.9476 4.2386 6.4234 H 0 0 0 0 0 0 -3.3155 4.0184 5.5736 H 0 0 0 0 0 0 -3.4067 2.4029 6.2278 H 0 0 0 0 0 0 -2.3719 0.5099 5.0719 H 0 0 0 0 0 0 -1.3827 -0.3594 2.9494 H 0 0 0 0 0 0 -0.7537 3.6688 1.5712 H 0 0 0 0 0 0 -1.7395 4.5568 3.6829 H 0 0 0 0 0 0 -2.2998 0.6205 -0.3670 H 0 0 0 0 0 0 -1.2068 -0.5938 -0.7236 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 1 0 0 0 9 11 1 0 0 0 9 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 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02656851 > 9_R_11_12_8_10 > -15.4906 > 8.53506e-05 > 1 > 9_R_11_12_8_10 > 9_R_11_12_8_10 > ZINC02656851-207 $$$$ ZINC02656913 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.6295 3.2061 2.2377 C 0 0 0 0 0 0 2.4780 4.2230 2.1320 C 0 0 0 0 0 0 2.5056 4.6513 -0.3575 C 0 0 0 0 0 0 1.0541 4.3120 -0.6607 C 0 0 0 0 0 0 0.9077 3.2891 -1.6003 N 0 0 0 0 0 0 1.6978 2.8581 -2.0531 H 0 0 0 0 0 0 -0.2909 2.8200 -1.9760 C 0 0 0 0 0 0 -0.3996 1.9136 -2.7939 O 0 0 0 0 0 0 -1.4723 3.4745 -1.3192 C 0 0 0 0 0 0 -2.7924 3.0823 -1.6227 C 0 0 0 0 0 0 -3.8765 3.7219 -0.9914 C 0 0 0 0 0 0 -3.6409 4.7518 -0.0602 C 0 0 0 0 0 0 -2.3230 5.1446 0.2452 C 0 0 0 0 0 0 -1.2297 4.5097 -0.3791 C 0 0 0 0 0 0 0.0768 4.9143 -0.0550 N 0 0 0 0 0 0 3.7948 6.1310 1.1961 C 0 0 0 0 0 0 3.3436 7.5416 0.8352 C 0 0 0 0 0 0 2.1647 7.7045 0.5343 O 0 0 0 0 0 0 4.2411 8.5317 0.8611 N 0 0 0 0 0 0 3.9037 9.9149 0.5336 C 0 0 0 0 0 0 5.1208 10.8410 0.6779 C 0 0 0 0 0 0 4.7745 12.2763 0.3332 C 0 0 0 0 0 0 4.9157 12.7395 -0.9939 C 0 0 0 0 0 0 4.5738 14.0676 -1.3194 C 0 0 0 0 0 0 4.0881 14.9278 -0.3160 C 0 0 0 0 0 0 3.9542 14.4773 1.0106 C 0 0 0 0 0 0 4.2961 13.1492 1.3355 C 0 0 0 0 0 0 3.6462 16.6159 -0.7154 S 0 0 0 0 0 0 4.1756 16.9340 -2.0475 O 0 0 0 0 0 0 2.2360 16.8408 -0.3756 O 0 0 0 0 0 0 4.5675 17.5216 0.3880 N 0 0 0 0 0 0 3.4754 2.5512 3.0972 H 0 0 0 0 0 0 3.6970 2.5603 1.3622 H 0 0 0 0 0 0 4.5973 3.6887 2.3785 H 0 0 0 0 0 0 2.3952 4.7721 3.0719 H 0 0 0 0 0 0 1.5310 3.6900 2.0318 H 0 0 0 0 0 0 3.1552 3.7889 -0.5090 H 0 0 0 0 0 0 2.8131 5.4062 -1.0834 H 0 0 0 0 0 0 -2.9751 2.2941 -2.3408 H 0 0 0 0 0 0 -4.8896 3.4246 -1.2247 H 0 0 0 0 0 0 -4.4760 5.2434 0.4188 H 0 0 0 0 0 0 -2.1623 5.9402 0.9587 H 0 0 0 0 0 0 4.1230 6.1535 2.2368 H 0 0 0 0 0 0 4.6497 5.8253 0.5909 H 0 0 0 0 0 0 5.1986 8.3462 1.1244 H 0 0 0 0 0 0 3.5197 9.9637 -0.4876 H 0 0 0 0 0 0 3.0982 10.2586 1.1863 H 0 0 0 0 0 0 5.5069 10.8083 1.6980 H 0 0 0 0 0 0 5.9327 10.5096 0.0287 H 0 0 0 0 0 0 5.2809 12.0829 -1.7707 H 0 0 0 0 0 0 4.6740 14.4309 -2.3325 H 0 0 0 0 0 0 3.5816 15.1573 1.7638 H 0 0 0 0 0 0 4.1827 12.8087 2.3549 H 0 0 0 0 0 0 5.5294 17.5527 0.0579 H 0 0 0 0 0 0 4.1766 18.4609 0.4259 H 0 0 0 0 0 0 2.6451 5.2039 1.0218 N 0 3 2 0 0 0 1.8522 5.8470 1.0765 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 56 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 56 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 39 1 0 0 0 11 12 1 0 0 0 11 40 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 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 56 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 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02656913 > 56_R_16_3_2_57 > -44.9675 > 5.56432e-05 > 1 > 56_R_16_3_2_57 > 56_R_16_3_2_57 > ZINC02656913-208 $$$$ ZINC02693697 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.2769 1.7970 -0.9318 C 0 0 0 0 0 0 0.3045 1.3562 0.4156 C 0 0 0 0 0 0 -0.5654 1.7936 1.5782 C 0 0 0 0 0 0 -0.3526 3.0496 2.1864 C 0 0 0 0 0 0 -1.1648 3.4593 3.2624 C 0 0 0 0 0 0 -2.1916 2.6122 3.7242 C 0 0 0 0 0 0 -2.4069 1.3556 3.1248 C 0 0 0 0 0 0 -1.5943 0.9486 2.0478 C 0 0 0 0 0 0 -3.1932 3.1149 5.1195 S 0 0 0 0 0 0 -3.2065 4.5872 5.1769 O 0 0 0 0 0 0 -4.4611 2.3663 5.0760 O 0 0 0 0 0 0 -2.2624 2.5068 6.5097 C 0 0 0 0 0 0 -1.1210 3.0689 7.0172 C 0 0 0 0 0 0 -0.5219 4.2174 6.6132 N 0 0 0 0 0 0 0.6065 4.5062 7.3179 C 0 0 0 0 0 0 1.1335 3.6896 8.3687 C 0 0 0 0 0 0 2.3169 4.0356 9.0659 C 0 0 0 0 0 0 2.8078 3.2081 10.0887 C 0 0 0 0 0 0 2.1161 2.0325 10.4157 C 0 0 0 0 0 0 0.9404 1.6910 9.7221 C 0 0 0 0 0 0 0.4121 2.5007 8.6856 C 0 0 0 0 0 0 -0.7379 2.2269 7.9628 N 0 0 0 0 0 0 -1.5196 1.1374 8.1083 N 0 0 0 0 0 0 -2.4540 1.2814 7.1944 N 0 0 0 0 0 0 1.2255 5.6472 6.9541 N 0 0 0 0 0 0 0.7472 6.6145 5.9788 C 0 0 0 0 0 0 1.6998 7.8061 5.8456 C 0 0 0 0 0 0 1.1628 8.7758 4.9064 N 0 0 0 0 0 0 1.8394 9.8494 4.4872 C 0 0 0 0 0 0 2.9820 10.1018 4.8580 O 0 0 0 0 0 0 1.1274 10.7728 3.5099 C 0 0 0 0 0 0 0.3598 1.4746 -1.7558 H 0 0 0 0 0 0 -1.2683 1.3714 -1.0904 H 0 0 0 0 0 0 -0.3675 2.8823 -0.9853 H 0 0 0 0 0 0 0.4156 0.2712 0.4355 H 0 0 0 0 0 0 1.3074 1.7670 0.5402 H 0 0 0 0 0 0 0.4315 3.7021 1.8297 H 0 0 0 0 0 0 -1.0071 4.4165 3.7392 H 0 0 0 0 0 0 -3.1951 0.7142 3.4938 H 0 0 0 0 0 0 -1.7651 -0.0125 1.5837 H 0 0 0 0 0 0 2.8628 4.9350 8.8271 H 0 0 0 0 0 0 3.7112 3.4738 10.6199 H 0 0 0 0 0 0 2.4857 1.3888 11.2015 H 0 0 0 0 0 0 0.4266 0.7805 9.9952 H 0 0 0 0 0 0 2.0583 5.8988 7.4629 H 0 0 0 0 0 0 0.6309 6.1184 5.0136 H 0 0 0 0 0 0 -0.2441 6.9560 6.2833 H 0 0 0 0 0 0 1.8427 8.2956 6.8107 H 0 0 0 0 0 0 2.6814 7.4715 5.5035 H 0 0 0 0 0 0 0.2240 8.6330 4.5674 H 0 0 0 0 0 0 0.2186 11.1760 3.9564 H 0 0 0 0 0 0 1.7734 11.6089 3.2403 H 0 0 0 0 0 0 0.8660 10.2373 2.5974 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 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 24 1 0 0 0 12 13 2 0 0 0 13 22 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 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 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 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 29 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 31 53 1 0 0 0 M END > ZINC02693697 > 45.5055 > 0.000132472 > 1 > ZINC02693697-209 $$$$ ZINC02700304 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.6958 4.4528 -2.3120 C 0 0 0 0 0 0 -4.8071 4.7445 -3.3802 O 0 0 0 0 0 0 -3.4542 4.7976 -3.1110 C 0 0 0 0 0 0 -2.8978 4.5692 -1.8277 C 0 0 0 0 0 0 -1.5047 4.6388 -1.6201 C 0 0 0 0 0 0 -0.6603 4.9482 -2.7061 C 0 0 0 0 0 0 -1.2017 5.1750 -3.9838 C 0 0 0 0 0 0 -2.6001 5.1004 -4.1952 C 0 0 0 0 0 0 -3.2015 5.3112 -5.4169 O 0 0 0 0 0 0 -2.3798 5.6090 -6.5435 C 0 0 0 0 0 0 -3.2739 5.7888 -7.7718 C 0 0 0 0 0 0 -2.8014 6.0624 -8.8687 O 0 0 0 0 0 0 -4.5815 5.6358 -7.5983 N 0 0 0 0 0 0 -0.9291 4.4004 -0.2242 C 0 0 2 0 0 0 -1.7449 4.0170 0.3918 H 0 0 0 0 0 0 -0.3535 5.7105 0.4054 C 0 0 2 0 0 0 -0.8455 6.5422 -0.1028 H 0 0 0 0 0 0 1.1636 5.9109 0.1767 C 0 0 0 0 0 0 1.7230 7.1321 0.1338 C 0 0 0 0 0 0 1.9305 4.7660 -0.0194 N 0 0 0 0 0 0 1.3966 3.4969 -0.1732 C 0 0 0 0 0 0 0.0782 3.3561 -0.2402 N 0 0 0 0 0 0 -0.2018 2.0416 -0.3936 N 0 0 0 0 0 0 1.0155 1.4948 -0.4073 C 0 0 0 0 0 0 2.0666 2.3638 -0.2730 N 0 0 0 0 0 0 -0.8415 5.8600 1.8607 C 0 0 0 0 0 0 -2.0475 5.9633 2.0759 O 0 0 0 0 0 0 0.1061 5.8743 2.8158 N 0 0 0 0 0 0 -0.0192 5.9877 4.2272 C 0 0 0 0 0 0 1.1542 6.2854 4.9537 C 0 0 0 0 0 0 1.1189 6.3996 6.3570 C 0 0 0 0 0 0 -0.0915 6.2103 7.0492 C 0 0 0 0 0 0 -1.2649 5.9030 6.3356 C 0 0 0 0 0 0 -1.2315 5.7884 4.9322 C 0 0 0 0 0 0 -5.6339 5.2053 -1.5245 H 0 0 0 0 0 0 -6.7194 4.4522 -2.6862 H 0 0 0 0 0 0 -5.5000 3.4670 -1.8881 H 0 0 0 0 0 0 -3.5279 4.3391 -0.9825 H 0 0 0 0 0 0 0.4088 5.0139 -2.5657 H 0 0 0 0 0 0 -0.5198 5.4062 -4.7872 H 0 0 0 0 0 0 -1.8173 6.5296 -6.3818 H 0 0 0 0 0 0 -1.6769 4.7976 -6.7376 H 0 0 0 0 0 0 -4.8978 5.4112 -6.6640 H 0 0 0 0 0 0 -5.2066 5.7446 -8.3781 H 0 0 0 0 0 0 2.7800 7.2727 -0.0442 H 0 0 0 0 0 0 1.1265 8.0246 0.2689 H 0 0 0 0 0 0 2.9352 4.8229 -0.1059 H 0 0 0 0 0 0 1.1526 0.4288 -0.5193 H 0 0 0 0 0 0 1.0495 5.8374 2.4607 H 0 0 0 0 0 0 2.0935 6.4343 4.4416 H 0 0 0 0 0 0 2.0214 6.6326 6.9032 H 0 0 0 0 0 0 -0.1203 6.2976 8.1260 H 0 0 0 0 0 0 -2.1951 5.7519 6.8638 H 0 0 0 0 0 0 -2.1497 5.5399 4.4222 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 14 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 18 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 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02700304 > 14_S_22_5_16_15 > 16_R_26_18_14_17 > 5.26199 > 0.000103949 > 1 > 14_S_22_5_16_15 > 16_R_26_18_14_17 > 14_S_22_5_16_15 > 16_R_26_18_14_17 > ZINC02700304-210 $$$$ ZINC02700308 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6560 3.1687 -0.7117 C 0 0 0 0 0 0 5.7757 1.6875 -0.3748 C 0 0 0 0 0 0 4.7374 0.8352 -0.1332 C 0 0 0 0 0 0 4.9793 -0.6577 0.1337 C 0 0 1 0 0 0 4.4704 -1.2132 -0.6556 H 0 0 0 0 0 0 6.3966 -0.9737 0.0114 N 0 0 0 0 0 0 7.3930 -0.1242 -0.2213 C 0 0 0 0 0 0 8.5835 -0.6915 -0.2850 N 0 0 0 0 0 0 8.2176 -1.9969 -0.0813 C 0 0 0 0 0 0 6.9131 -2.2216 0.0937 N 0 0 0 0 0 0 7.0883 1.2202 -0.3741 N 0 0 0 0 0 0 4.4225 -1.0984 1.4881 C 0 0 0 0 0 0 5.0955 -0.7775 2.6849 C 0 0 0 0 0 0 4.5569 -1.1618 3.9257 C 0 0 0 0 0 0 3.3279 -1.8630 3.9893 C 0 0 0 0 0 0 2.6413 -2.1774 2.7950 C 0 0 0 0 0 0 3.1986 -1.7954 1.5495 C 0 0 0 0 0 0 1.4426 -2.8494 2.9231 O 0 0 0 0 0 0 0.6762 -3.0856 1.7512 C 0 0 0 0 0 0 2.7364 -2.2646 5.1671 O 0 0 0 0 0 0 3.3902 -1.9689 6.3990 C 0 0 0 0 0 0 2.5410 -2.5110 7.5502 C 0 0 0 0 0 0 2.8793 -2.3575 8.7177 O 0 0 0 0 0 0 1.4234 -3.1528 7.2302 N 0 0 0 0 0 0 3.3440 1.2702 -0.1841 C 0 0 0 0 0 0 2.5007 0.7638 -0.9222 O 0 0 0 0 0 0 3.0808 2.2279 0.7235 N 0 0 0 0 0 0 1.8591 2.8993 0.9955 C 0 0 0 0 0 0 0.7958 2.9966 0.0653 C 0 0 0 0 0 0 -0.3787 3.6980 0.4000 C 0 0 0 0 0 0 -0.5005 4.3137 1.6598 C 0 0 0 0 0 0 0.5568 4.2307 2.5848 C 0 0 0 0 0 0 1.7323 3.5303 2.2518 C 0 0 0 0 0 0 5.3161 3.7411 0.1518 H 0 0 0 0 0 0 6.6091 3.5927 -1.0306 H 0 0 0 0 0 0 4.9453 3.3225 -1.5256 H 0 0 0 0 0 0 8.9344 -2.8054 -0.0656 H 0 0 0 0 0 0 7.8633 1.8333 -0.5811 H 0 0 0 0 0 0 6.0325 -0.2400 2.6571 H 0 0 0 0 0 0 5.1077 -0.9046 4.8170 H 0 0 0 0 0 0 2.6929 -2.0168 0.6220 H 0 0 0 0 0 0 -0.2573 -3.5768 2.0251 H 0 0 0 0 0 0 0.4212 -2.1530 1.2454 H 0 0 0 0 0 0 1.2021 -3.7425 1.0572 H 0 0 0 0 0 0 4.3748 -2.4371 6.4388 H 0 0 0 0 0 0 3.5080 -0.8920 6.5280 H 0 0 0 0 0 0 1.2080 -3.2382 6.2453 H 0 0 0 0 0 0 0.8350 -3.5266 7.9547 H 0 0 0 0 0 0 3.8536 2.4585 1.3264 H 0 0 0 0 0 0 0.8611 2.5462 -0.9141 H 0 0 0 0 0 0 -1.1866 3.7636 -0.3143 H 0 0 0 0 0 0 -1.4033 4.8501 1.9148 H 0 0 0 0 0 0 0.4654 4.7037 3.5519 H 0 0 0 0 0 0 2.5311 3.4757 2.9770 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 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 37 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 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 23 2 0 0 0 22 24 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 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 M END > ZINC02700308 > 4_S_6_3_12_5 > 10.8234 > 6.32626e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC02700308-211 $$$$ ZINC02700310 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6922 3.2460 0.3707 C 0 0 0 0 0 0 -1.1873 2.5057 1.6025 C 0 0 0 0 0 0 -0.4240 2.5628 2.7879 C 0 0 0 0 0 0 -0.8549 1.8904 3.9457 C 0 0 0 0 0 0 -2.0556 1.1595 3.9243 C 0 0 0 0 0 0 -2.8237 1.0973 2.7467 C 0 0 0 0 0 0 -2.3945 1.7627 1.5721 C 0 0 0 0 0 0 -3.1308 1.7523 0.3550 N 0 0 0 0 0 0 -4.1581 0.9811 -0.0430 C 0 0 0 0 0 0 -4.6687 0.0911 0.6340 O 0 0 0 0 0 0 -4.7114 1.2565 -1.4554 C 0 0 1 0 0 0 -4.7361 0.2628 -1.9073 H 0 0 0 0 0 0 -6.1939 1.7435 -1.3655 C 0 0 1 0 0 0 -6.5972 1.5293 -0.3738 H 0 0 0 0 0 0 -6.2673 3.1844 -1.5202 N 0 0 0 0 0 0 -5.3720 3.9886 -2.0809 C 0 0 0 0 0 0 -5.7404 5.2552 -2.1320 N 0 0 0 0 0 0 -6.9701 5.1534 -1.5357 C 0 0 0 0 0 0 -7.3339 3.9290 -1.1490 N 0 0 0 0 0 0 -4.1840 3.4509 -2.5487 N 0 0 0 0 0 0 -3.8139 2.1206 -2.3734 C 0 0 0 0 0 0 -2.7395 1.6141 -3.0019 C 0 0 0 0 0 0 -7.0954 1.0297 -2.3727 C 0 0 0 0 0 0 -6.9600 1.2646 -3.7564 C 0 0 0 0 0 0 -7.7885 0.5953 -4.6743 C 0 0 0 0 0 0 -8.7649 -0.3256 -4.2221 C 0 0 0 0 0 0 -8.9028 -0.5722 -2.8376 C 0 0 0 0 0 0 -8.0636 0.1093 -1.9211 C 0 0 0 0 0 0 -9.8684 -1.4838 -2.4608 O 0 0 0 0 0 0 -10.0271 -1.7646 -1.0781 C 0 0 0 0 0 0 -9.6100 -1.0183 -5.0616 O 0 0 0 0 0 0 -9.5158 -0.7950 -6.4665 C 0 0 0 0 0 0 -10.5556 -1.6653 -7.1749 C 0 0 0 0 0 0 -10.6668 -1.6586 -8.3950 O 0 0 0 0 0 0 -11.3307 -2.4270 -6.4118 N 0 0 0 0 0 0 -0.5528 2.5540 -0.4605 H 0 0 0 0 0 0 0.2634 3.7361 0.5587 H 0 0 0 0 0 0 -1.4075 4.0134 0.0732 H 0 0 0 0 0 0 0.4987 3.1240 2.8180 H 0 0 0 0 0 0 -0.2665 1.9375 4.8508 H 0 0 0 0 0 0 -2.3927 0.6456 4.8127 H 0 0 0 0 0 0 -3.7443 0.5352 2.7763 H 0 0 0 0 0 0 -2.8074 2.3992 -0.3471 H 0 0 0 0 0 0 -7.6154 6.0067 -1.3835 H 0 0 0 0 0 0 -3.6067 4.0844 -3.0831 H 0 0 0 0 0 0 -2.4588 0.5764 -2.8786 H 0 0 0 0 0 0 -2.1222 2.2134 -3.6564 H 0 0 0 0 0 0 -6.2190 1.9601 -4.1228 H 0 0 0 0 0 0 -7.6532 0.8064 -5.7236 H 0 0 0 0 0 0 -8.1465 -0.0630 -0.8591 H 0 0 0 0 0 0 -10.8198 -2.5015 -0.9497 H 0 0 0 0 0 0 -9.1160 -2.1835 -0.6487 H 0 0 0 0 0 0 -10.3142 -0.8722 -0.5203 H 0 0 0 0 0 0 -9.7112 0.2508 -6.7082 H 0 0 0 0 0 0 -8.5248 -1.0615 -6.8370 H 0 0 0 0 0 0 -11.1801 -2.3801 -5.4125 H 0 0 0 0 0 0 -12.0280 -3.0149 -6.8348 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 22 46 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 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 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02700310 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > 1.06347 > 5.8811e-05 > 1 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > ZINC02700310-212 $$$$ ZINC02700313 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.2862 -3.6992 2.8528 C 0 0 0 0 0 0 -6.2731 -2.5439 2.8981 C 0 0 0 0 0 0 -7.6029 -2.7953 3.2975 C 0 0 0 0 0 0 -8.5412 -1.7489 3.3487 C 0 0 0 0 0 0 -8.1541 -0.4441 2.9962 C 0 0 0 0 0 0 -6.8300 -0.1840 2.5962 C 0 0 0 0 0 0 -5.8743 -1.2286 2.5502 C 0 0 0 0 0 0 -4.5257 -1.0359 2.1408 N 0 0 0 0 0 0 -3.8111 0.0911 1.9747 C 0 0 0 0 0 0 -4.2414 1.2270 2.1631 O 0 0 0 0 0 0 -2.3500 -0.0881 1.5163 C 0 0 2 0 0 0 -1.7929 0.5254 2.2273 H 0 0 0 0 0 0 -2.1454 0.5611 0.1093 C 0 0 2 0 0 0 -2.9831 1.2221 -0.1216 H 0 0 0 0 0 0 -2.1459 -0.4556 -0.9260 N 0 0 0 0 0 0 -1.9082 -1.7547 -0.7901 C 0 0 0 0 0 0 -1.9192 -2.4278 -1.9255 N 0 0 0 0 0 0 -2.1944 -1.4008 -2.7902 C 0 0 0 0 0 0 -2.3404 -0.1942 -2.2389 N 0 0 0 0 0 0 -1.6730 -2.2669 0.4756 N 0 0 0 0 0 0 -1.7748 -1.5190 1.6450 C 0 0 0 0 0 0 -1.3615 -2.0183 2.8222 C 0 0 0 0 0 0 -0.8790 1.4151 0.0491 C 0 0 0 0 0 0 0.3974 0.8191 0.1095 C 0 0 0 0 0 0 1.5554 1.6154 0.0626 C 0 0 0 0 0 0 1.4548 3.0242 -0.0408 C 0 0 0 0 0 0 0.1795 3.6304 -0.0950 C 0 0 0 0 0 0 -0.9810 2.8181 -0.0488 C 0 0 0 0 0 0 0.1481 5.0071 -0.1903 O 0 0 0 0 0 0 -1.1167 5.6508 -0.2356 C 0 0 0 0 0 0 2.5436 3.8674 -0.0906 O 0 0 0 0 0 0 3.8516 3.3015 -0.0497 C 0 0 0 0 0 0 4.8801 4.4313 -0.1279 C 0 0 0 0 0 0 6.0831 4.2002 -0.1012 O 0 0 0 0 0 0 4.4138 5.6708 -0.2257 N 0 0 0 0 0 0 -4.4364 -3.5016 3.5070 H 0 0 0 0 0 0 -5.7487 -4.6303 3.1812 H 0 0 0 0 0 0 -4.9203 -3.8490 1.8366 H 0 0 0 0 0 0 -7.9134 -3.7943 3.5675 H 0 0 0 0 0 0 -9.5582 -1.9470 3.6553 H 0 0 0 0 0 0 -8.8728 0.3616 3.0294 H 0 0 0 0 0 0 -6.5774 0.8289 2.3230 H 0 0 0 0 0 0 -3.9990 -1.8818 1.9889 H 0 0 0 0 0 0 -2.2889 -1.5475 -3.8567 H 0 0 0 0 0 0 -1.3662 -3.2290 0.4994 H 0 0 0 0 0 0 -1.4261 -1.4330 3.7300 H 0 0 0 0 0 0 -0.9442 -3.0117 2.9094 H 0 0 0 0 0 0 0.4965 -0.2534 0.1924 H 0 0 0 0 0 0 2.5119 1.1185 0.1090 H 0 0 0 0 0 0 -1.9666 3.2560 -0.0856 H 0 0 0 0 0 0 -0.9691 6.7284 -0.3053 H 0 0 0 0 0 0 -1.6911 5.3403 -1.1094 H 0 0 0 0 0 0 -1.6963 5.4560 0.6678 H 0 0 0 0 0 0 4.0075 2.7493 0.8782 H 0 0 0 0 0 0 4.0094 2.6253 -0.8912 H 0 0 0 0 0 0 3.4086 5.7836 -0.2412 H 0 0 0 0 0 0 5.0539 6.4442 -0.2799 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 22 46 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 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 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02700313 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > 1.06347 > 8.48362e-05 > 1 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > ZINC02700313-213 $$$$ ZINC02712537 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 16.3773 -2.8185 -6.6299 C 0 0 0 0 0 0 15.2559 -1.9702 -6.4105 C 0 0 0 0 0 0 14.5983 -2.4623 -5.3163 C 0 0 0 0 0 0 15.2458 -3.5716 -4.8448 O 0 0 0 0 0 0 16.3242 -3.7714 -5.6528 C 0 0 0 0 0 0 13.3749 -1.9887 -4.6401 C 0 0 0 0 0 0 12.7392 -1.0311 -5.0799 O 0 0 0 0 0 0 13.0115 -2.7063 -3.5694 N 0 0 0 0 0 0 11.9306 -2.4226 -2.7387 C 0 0 0 0 0 0 10.9790 -3.3600 -2.5209 C 0 0 0 0 0 0 9.8922 -3.1335 -1.6812 N 0 0 0 0 0 0 9.7831 -1.9856 -1.0854 C 0 0 0 0 0 0 10.7497 -0.9949 -1.2577 N 0 0 0 0 0 0 10.6565 -0.1198 -0.7711 H 0 0 0 0 0 0 11.8499 -1.1375 -2.0214 C 0 0 0 0 0 0 12.7049 -0.2540 -2.0410 O 0 0 0 0 0 0 8.4863 -1.4125 0.0396 S 0 0 0 0 0 0 7.3957 -2.8693 0.0390 C 0 0 0 0 0 0 6.1566 -2.7235 0.9185 C 0 0 0 0 0 0 5.1222 -3.3065 0.6082 O 0 0 0 0 0 0 6.2707 -1.9794 2.0292 N 0 0 0 0 0 0 5.1829 -1.5638 2.9117 C 0 0 0 0 0 0 3.9748 -0.9637 2.2056 C 0 0 0 0 0 0 2.6738 -1.4727 2.4594 C 0 0 0 0 0 0 1.5430 -0.9220 1.8134 C 0 0 0 0 0 0 1.7519 0.1396 0.9195 C 0 0 0 0 0 0 3.0134 0.6386 0.6709 C 0 0 0 0 0 0 4.1519 0.1109 1.2992 C 0 0 0 0 0 0 2.9331 1.6542 -0.2255 O 0 0 0 0 0 0 1.5709 1.7737 -0.5472 C 0 0 0 0 0 0 0.8389 0.8257 0.1866 O 0 0 0 0 0 0 10.9441 -4.6096 -3.1029 N 0 0 0 0 0 0 17.1276 -2.7396 -7.4036 H 0 0 0 0 0 0 14.9545 -1.0991 -6.9751 H 0 0 0 0 0 0 16.9430 -4.6209 -5.3997 H 0 0 0 0 0 0 13.5494 -3.5291 -3.3557 H 0 0 0 0 0 0 7.9576 -3.7427 0.3704 H 0 0 0 0 0 0 7.0765 -3.0678 -0.9850 H 0 0 0 0 0 0 7.1731 -1.5628 2.1975 H 0 0 0 0 0 0 5.5666 -0.8307 3.6216 H 0 0 0 0 0 0 4.8715 -2.4296 3.4982 H 0 0 0 0 0 0 2.5384 -2.2978 3.1433 H 0 0 0 0 0 0 0.5503 -1.3062 1.9942 H 0 0 0 0 0 0 5.1305 0.5140 1.0872 H 0 0 0 0 0 0 1.4312 1.5956 -1.6141 H 0 0 0 0 0 0 1.2224 2.7770 -0.2999 H 0 0 0 0 0 0 11.4149 -4.7482 -3.9854 H 0 0 0 0 0 0 10.0943 -5.1470 -3.0069 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 9 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 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 44 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC02712537 > -53.6221 > 8.93946e-05 > 1 > ZINC02712537-214 $$$$ ZINC02726431 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5329 6.3725 0.2144 C 0 0 0 0 0 0 0.1320 5.2132 -0.5097 C 0 0 0 0 0 0 1.0686 5.4148 -1.4564 C 0 0 0 0 0 0 1.7293 4.3008 -2.1744 C 0 0 0 0 0 0 2.5819 4.4958 -3.0367 O 0 0 0 0 0 0 1.3350 3.0394 -1.8218 O 0 0 0 0 0 0 0.3808 2.7893 -0.8592 C 0 0 0 0 0 0 -0.2606 3.8381 -0.1643 C 0 0 0 0 0 0 -1.2321 3.5308 0.8131 C 0 0 0 0 0 0 -1.5612 2.1908 1.0952 C 0 0 0 0 0 0 -0.9214 1.1345 0.4016 C 0 0 0 0 0 0 0.0466 1.4512 -0.5715 C 0 0 0 0 0 0 -1.1805 -0.2019 0.6124 O 0 0 0 0 0 0 -2.1647 -0.5523 1.5856 C 0 0 0 0 0 0 -2.3008 -2.0752 1.6570 C 0 0 0 0 0 0 -3.1302 -2.5884 2.4040 O 0 0 0 0 0 0 -1.4860 -2.7965 0.8773 N 0 0 0 0 0 0 -1.4470 -4.2531 0.8220 C 0 0 0 0 0 0 -2.6108 -4.8253 -0.0048 C 0 0 0 0 0 0 -2.5587 -6.3390 -0.0847 C 0 0 0 0 0 0 -1.9573 -6.9723 -1.1945 C 0 0 0 0 0 0 -1.9056 -8.3791 -1.2607 C 0 0 0 0 0 0 -2.4514 -9.1473 -0.2151 C 0 0 0 0 0 0 -3.0560 -8.5240 0.8935 C 0 0 0 0 0 0 -3.1077 -7.1170 0.9581 C 0 0 0 0 0 0 -2.3936 -10.9335 -0.3235 S 0 0 0 0 0 0 -1.0021 -11.3693 -0.4943 O 0 0 0 0 0 0 -3.2504 -11.5007 0.7259 O 0 0 0 0 0 0 -3.1851 -11.2462 -1.7941 N 0 0 0 0 0 0 -1.6104 6.3619 0.0465 H 0 0 0 0 0 0 -0.3457 6.3124 1.2870 H 0 0 0 0 0 0 -0.1513 7.3321 -0.1363 H 0 0 0 0 0 0 1.3727 6.4148 -1.7266 H 0 0 0 0 0 0 -1.7358 4.3151 1.3576 H 0 0 0 0 0 0 -2.3095 2.0032 1.8504 H 0 0 0 0 0 0 0.5426 0.6558 -1.1081 H 0 0 0 0 0 0 -1.8808 -0.1842 2.5726 H 0 0 0 0 0 0 -3.1357 -0.1301 1.3225 H 0 0 0 0 0 0 -0.8407 -2.2672 0.3073 H 0 0 0 0 0 0 -0.4951 -4.5574 0.3857 H 0 0 0 0 0 0 -1.4682 -4.6594 1.8353 H 0 0 0 0 0 0 -3.5660 -4.5323 0.4341 H 0 0 0 0 0 0 -2.5983 -4.4095 -1.0131 H 0 0 0 0 0 0 -1.5332 -6.3854 -1.9968 H 0 0 0 0 0 0 -1.4491 -8.8798 -2.1025 H 0 0 0 0 0 0 -3.4733 -9.1264 1.6875 H 0 0 0 0 0 0 -3.5678 -6.6370 1.8110 H 0 0 0 0 0 0 -4.1834 -11.1049 -1.6588 H 0 0 0 0 0 0 -2.9928 -12.2107 -2.0544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 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 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 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 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02726431 > -15.6785 > 7.13686e-05 > 1 > ZINC02726431-215 $$$$ ZINC02754468 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.7680 6.7981 5.2688 C 0 0 0 0 0 0 -5.0437 5.2944 5.1830 C 0 0 0 0 0 0 -3.9239 4.6483 4.6033 O 0 0 0 0 0 0 -3.9453 3.3126 4.4312 C 0 0 0 0 0 0 -4.9003 2.6014 4.7490 O 0 0 0 0 0 0 -2.6944 2.7830 3.8141 C 0 0 0 0 0 0 -2.5688 1.3945 3.5868 C 0 0 0 0 0 0 -1.4003 0.8645 3.0065 C 0 0 0 0 0 0 -0.3312 1.7094 2.6455 C 0 0 0 0 0 0 -0.4541 3.1017 2.8640 C 0 0 0 0 0 0 -1.6232 3.6311 3.4452 C 0 0 0 0 0 0 0.8017 1.1001 2.0443 N 0 0 0 0 0 0 2.0460 1.5742 1.8611 C 0 0 0 0 0 0 2.4344 2.6824 2.2251 O 0 0 0 0 0 0 3.0346 0.6267 1.1677 C 0 0 0 0 0 0 2.3547 -0.4981 0.6013 O 0 0 0 0 0 0 1.7940 -0.3209 -0.6424 C 0 0 0 0 0 0 2.5519 0.1424 -1.7391 C 0 0 0 0 0 0 1.9504 0.3030 -3.0003 C 0 0 0 0 0 0 0.5843 -0.0050 -3.1834 C 0 0 0 0 0 0 -0.1664 -0.4819 -2.0872 C 0 0 0 0 0 0 0.4313 -0.6492 -0.8128 C 0 0 0 0 0 0 -0.2437 -1.1015 0.3032 O 0 0 0 0 0 0 -1.6029 -1.4879 0.1564 C 0 0 0 0 0 0 -0.0757 0.1549 -4.4894 C 0 0 0 0 0 0 0.5482 0.5823 -5.5292 N 0 0 0 0 0 0 -0.1762 0.6847 -6.6791 N 0 0 0 0 0 0 0.2788 1.1058 -7.8641 C 0 0 0 0 0 0 -0.4172 1.1735 -8.8625 O 0 0 0 0 0 0 1.5542 1.4461 -7.8691 N 0 0 0 0 0 0 -3.8899 7.0009 5.8823 H 0 0 0 0 0 0 -4.5927 7.2215 4.2796 H 0 0 0 0 0 0 -5.6144 7.3227 5.7122 H 0 0 0 0 0 0 -5.9328 5.1081 4.5787 H 0 0 0 0 0 0 -5.2315 4.8884 6.1782 H 0 0 0 0 0 0 -3.3734 0.7265 3.8613 H 0 0 0 0 0 0 -1.3293 -0.2015 2.8485 H 0 0 0 0 0 0 0.3326 3.7872 2.5868 H 0 0 0 0 0 0 -1.6835 4.6987 3.6003 H 0 0 0 0 0 0 0.6733 0.1584 1.6918 H 0 0 0 0 0 0 3.7317 0.2579 1.9201 H 0 0 0 0 0 0 3.6294 1.1833 0.4441 H 0 0 0 0 0 0 3.6025 0.3650 -1.6271 H 0 0 0 0 0 0 2.5486 0.6607 -3.8262 H 0 0 0 0 0 0 -1.2087 -0.7138 -2.2423 H 0 0 0 0 0 0 -2.2276 -0.6405 -0.1295 H 0 0 0 0 0 0 -1.7157 -2.2872 -0.5773 H 0 0 0 0 0 0 -1.9760 -1.8641 1.1088 H 0 0 0 0 0 0 -1.1340 -0.1043 -4.5562 H 0 0 0 0 0 0 -1.1483 0.4162 -6.6318 H 0 0 0 0 0 0 2.0541 1.3607 -7.0009 H 0 0 0 0 0 0 1.9654 1.7733 -8.7252 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 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 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 15 16 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02754468 > -37.5572 > 4.82784e-05 > 1 > ZINC02754468-216 $$$$ ZINC02829269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.8083 10.3029 -4.5518 C 0 0 0 0 0 0 -2.3818 10.7820 -3.2344 C 0 0 0 0 0 0 -3.4485 11.7066 -3.2190 C 0 0 0 0 0 0 -3.9840 12.1449 -1.9912 C 0 0 0 0 0 0 -3.4477 11.6593 -0.7834 C 0 0 0 0 0 0 -2.3745 10.7475 -0.7914 C 0 0 0 0 0 0 -1.8448 10.3050 -2.0195 C 0 0 0 0 0 0 -4.1626 12.1993 0.7696 S 0 0 0 0 0 0 -4.4890 13.6293 0.6736 O 0 0 0 0 0 0 -3.3907 11.6662 1.9015 O 0 0 0 0 0 0 -5.6932 11.4131 0.8201 N 0 0 0 0 0 0 -5.8774 10.0565 0.6178 C 0 0 0 0 0 0 -7.0454 9.5391 0.2405 N 0 0 0 0 0 0 -6.9970 8.1505 0.0911 C 0 0 0 0 0 0 -5.7667 7.5929 0.3580 C 0 0 0 0 0 0 -4.6369 8.8373 0.8701 S 0 0 0 0 0 0 -5.4718 6.2675 0.2830 N 0 0 0 0 0 0 -4.2656 5.7108 0.0888 C 0 0 0 0 0 0 -3.2584 6.3471 -0.2034 O 0 0 0 0 0 0 -4.3152 4.3728 0.1960 N 0 0 0 0 0 0 -3.2580 3.4278 0.0779 C 0 0 0 0 0 0 -1.8875 3.7551 0.2083 C 0 0 0 0 0 0 -0.9024 2.7547 0.0983 C 0 0 0 0 0 0 -1.2599 1.4086 -0.1363 C 0 0 0 0 0 0 -2.6312 1.0814 -0.2540 C 0 0 0 0 0 0 -3.6173 2.0816 -0.1434 C 0 0 0 0 0 0 -0.1860 0.3788 -0.2478 C 0 0 0 0 0 0 1.0121 0.6312 -0.1355 O 0 0 0 0 0 0 -0.6075 -1.0617 -0.5161 C 0 0 0 0 0 0 -8.2333 7.4258 -0.3440 C 0 0 0 0 0 0 -0.9392 10.9021 -4.8243 H 0 0 0 0 0 0 -1.4979 9.2598 -4.4813 H 0 0 0 0 0 0 -2.5443 10.3802 -5.3526 H 0 0 0 0 0 0 -3.8607 12.0807 -4.1452 H 0 0 0 0 0 0 -4.8019 12.8500 -1.9654 H 0 0 0 0 0 0 -1.9734 10.3798 0.1424 H 0 0 0 0 0 0 -1.0301 9.5944 -2.0217 H 0 0 0 0 0 0 -6.4928 12.0057 0.6849 H 0 0 0 0 0 0 -6.2568 5.6478 0.3739 H 0 0 0 0 0 0 -5.2192 3.9703 0.3633 H 0 0 0 0 0 0 -1.5631 4.7676 0.4001 H 0 0 0 0 0 0 0.1387 3.0305 0.1980 H 0 0 0 0 0 0 -2.9495 0.0648 -0.4297 H 0 0 0 0 0 0 -4.6561 1.8012 -0.2383 H 0 0 0 0 0 0 0.2722 -1.7015 -0.5846 H 0 0 0 0 0 0 -1.2375 -1.4299 0.2928 H 0 0 0 0 0 0 -1.1542 -1.1285 -1.4561 H 0 0 0 0 0 0 -8.6106 6.7817 0.4499 H 0 0 0 0 0 0 -9.0319 8.1189 -0.6105 H 0 0 0 0 0 0 -8.0372 6.8042 -1.2176 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 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02829269 > -34.093 > 7.83009e-05 > 1 > ZINC02829269-217 $$$$ ZINC02846329 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.9140 1.2545 2.2182 C 0 0 0 0 0 0 -4.5943 2.5844 1.6223 C 0 0 0 0 0 0 -5.4853 3.5516 1.3900 N 0 0 0 0 0 0 -4.7649 4.6100 0.8425 N 0 0 0 0 0 0 -3.4895 4.2073 0.7828 C 0 0 0 0 0 0 -3.3614 2.9559 1.2506 N 0 0 0 0 0 0 -2.1703 2.1959 1.3509 N 0 0 2 0 0 0 -1.8391 1.4866 0.1261 C 0 0 0 0 0 0 -0.3675 1.1342 0.0621 C 0 0 0 0 0 0 0.5997 2.1567 0.0486 C 0 0 0 0 0 0 1.9673 1.8350 -0.0098 C 0 0 0 0 0 0 2.3852 0.4822 -0.0569 C 0 0 0 0 0 0 1.4177 -0.5485 -0.0460 C 0 0 0 0 0 0 0.0413 -0.2134 0.0140 C 0 0 0 0 0 0 1.8894 -1.8449 -0.0947 O 0 0 0 0 0 0 0.9482 -2.9071 -0.1086 C 0 0 0 0 0 0 3.7052 0.0909 -0.1147 O 0 0 0 0 0 0 4.7179 1.0952 -0.1206 C 0 0 0 0 0 0 6.0868 0.4147 -0.1825 C 0 0 0 0 0 0 7.1233 1.0677 -0.1912 O 0 0 0 0 0 0 6.1038 -0.9124 -0.2262 N 0 0 0 0 0 0 -2.1307 5.1497 0.1685 S 0 0 0 0 0 0 -3.0030 6.6938 -0.2152 C 0 0 0 0 0 0 -2.0149 7.7000 -0.7733 C 0 0 0 0 0 0 -1.3094 8.5582 0.0968 C 0 0 0 0 0 0 -0.3854 9.4871 -0.4219 C 0 0 0 0 0 0 -0.1613 9.5591 -1.8096 C 0 0 0 0 0 0 -0.8596 8.7011 -2.6799 C 0 0 0 0 0 0 -1.7840 7.7713 -2.1637 C 0 0 0 0 0 0 0.7262 10.4517 -2.3068 F 0 0 0 0 0 0 -4.3646 1.1185 3.1494 H 0 0 0 0 0 0 -5.9810 1.1865 2.4321 H 0 0 0 0 0 0 -4.6478 0.4574 1.5246 H 0 0 0 0 0 0 -2.2937 1.5556 2.1209 H 0 0 0 0 0 0 -2.0551 2.1178 -0.7380 H 0 0 0 0 0 0 -2.4588 0.5942 0.0313 H 0 0 0 0 0 0 0.2940 3.1933 0.0862 H 0 0 0 0 0 0 2.6762 2.6485 -0.0170 H 0 0 0 0 0 0 -0.7179 -0.9792 0.0244 H 0 0 0 0 0 0 0.3443 -2.9165 0.7997 H 0 0 0 0 0 0 0.2940 -2.8493 -0.9796 H 0 0 0 0 0 0 1.4799 -3.8572 -0.1595 H 0 0 0 0 0 0 4.6122 1.7492 -0.9874 H 0 0 0 0 0 0 4.6691 1.7023 0.7846 H 0 0 0 0 0 0 5.2093 -1.3842 -0.2150 H 0 0 0 0 0 0 6.9822 -1.3998 -0.2680 H 0 0 0 0 0 0 -3.7958 6.5037 -0.9399 H 0 0 0 0 0 0 -3.4735 7.0889 0.6863 H 0 0 0 0 0 0 -1.4709 8.5035 1.1637 H 0 0 0 0 0 0 0.1562 10.1449 0.2414 H 0 0 0 0 0 0 -0.6806 8.7582 -3.7433 H 0 0 0 0 0 0 -2.3111 7.1113 -2.8373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 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 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 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 20 2 0 0 0 19 21 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 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 M END > ZINC02846329 > -3.90034 > 0.000101206 > 1 > 7_S_6_8_34 > 7_S_6_8_34 > ZINC02846329-218 $$$$ ZINC02847030 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.5579 -0.3350 -2.1964 C 0 0 0 0 0 0 3.1788 -0.9575 -2.2358 C 0 0 0 0 0 0 2.9582 -2.2216 -2.7948 C 0 0 0 0 0 0 1.6430 -2.7013 -2.7795 C 0 0 0 0 0 0 0.6406 -1.9733 -2.2543 N 0 0 0 0 0 0 0.9578 -0.7914 -1.7512 C 0 0 0 0 0 0 2.1683 -0.2373 -1.7099 N 0 0 0 0 0 0 -0.1137 -0.0994 -1.2205 N 0 0 0 0 0 0 -0.1575 1.1100 -0.6018 C 0 0 0 0 0 0 0.9604 2.7567 0.0721 H 0 0 0 0 0 0 -1.3235 1.5996 -0.1194 N 0 0 0 0 0 0 -2.5482 0.8386 -0.1009 C 0 0 0 0 0 0 -2.5819 -0.4523 0.4742 C 0 0 0 0 0 0 -3.7915 -1.1748 0.4854 C 0 0 0 0 0 0 -4.9543 -0.6001 -0.0653 C 0 0 0 0 0 0 -4.9235 0.6943 -0.6200 C 0 0 0 0 0 0 -3.7166 1.4220 -0.6346 C 0 0 0 0 0 0 -6.4979 -1.5049 -0.0470 S 0 0 0 0 0 0 -6.3311 -2.7567 0.7068 O 0 0 0 0 0 0 -7.5786 -0.5619 0.2775 O 0 0 0 0 0 0 -6.7627 -1.9410 -1.6894 N 0 0 0 0 0 0 -5.9295 -2.5935 -2.5563 C 0 0 0 0 0 0 -4.6197 -2.6273 -2.3179 N 0 0 0 0 0 0 -3.8638 -3.3034 -3.2002 C 0 0 0 0 0 0 -4.4107 -3.8959 -4.3443 C 0 0 0 0 0 0 -5.7959 -3.7642 -4.5080 C 0 0 0 0 0 0 -6.5450 -3.1022 -3.6130 N 0 0 0 0 0 0 -6.5176 -4.3551 -5.6991 C 0 0 0 0 0 0 -2.3835 -3.3921 -2.9076 C 0 0 0 0 0 0 1.2797 -4.0542 -3.3519 C 0 0 0 0 0 0 4.6212 0.4912 -2.9047 H 0 0 0 0 0 0 4.7804 0.0459 -1.1994 H 0 0 0 0 0 0 5.3260 -1.0640 -2.4560 H 0 0 0 0 0 0 3.7673 -2.8027 -3.2191 H 0 0 0 0 0 0 -0.9523 -0.6461 -1.3410 H 0 0 0 0 0 0 -1.3864 2.6038 -0.0225 H 0 0 0 0 0 0 -1.7053 -0.8953 0.9259 H 0 0 0 0 0 0 -3.8444 -2.1659 0.9149 H 0 0 0 0 0 0 -5.8334 1.1163 -1.0244 H 0 0 0 0 0 0 -3.7073 2.4151 -1.0618 H 0 0 0 0 0 0 -7.7282 -2.0096 -1.9551 H 0 0 0 0 0 0 -3.8048 -4.4347 -5.0592 H 0 0 0 0 0 0 -6.5742 -3.6239 -6.5051 H 0 0 0 0 0 0 -5.9995 -5.2398 -6.0689 H 0 0 0 0 0 0 -7.5332 -4.6471 -5.4296 H 0 0 0 0 0 0 -1.8316 -2.7115 -3.5551 H 0 0 0 0 0 0 -2.1698 -3.1367 -1.8697 H 0 0 0 0 0 0 -2.0236 -4.4054 -3.0851 H 0 0 0 0 0 0 2.1714 -4.6284 -3.6045 H 0 0 0 0 0 0 0.7005 -4.6314 -2.6308 H 0 0 0 0 0 0 0.6840 -3.9349 -4.2570 H 0 0 0 0 0 0 0.9238 1.8924 -0.4501 N 0 3 0 0 0 0 1.7968 1.5021 -0.8235 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 30 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 35 1 0 0 0 9 11 1 0 0 0 9 52 2 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 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 41 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 29 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 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 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02847030 > -182.753 > 9.4027e-05 > 1 > ZINC02847030-219 $$$$ ZINC02858524 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 12.2194 4.0443 -5.3483 C 0 0 0 0 0 0 11.1499 2.9634 -5.2361 C 0 0 0 0 0 0 11.3076 1.9117 -5.8534 O 0 0 0 0 0 0 9.9628 3.2456 -4.3776 C 0 0 0 0 0 0 8.9371 2.2794 -4.2805 C 0 0 0 0 0 0 7.8011 2.5100 -3.4807 C 0 0 0 0 0 0 7.6653 3.7219 -2.7631 C 0 0 0 0 0 0 8.6955 4.6819 -2.8472 C 0 0 0 0 0 0 9.8310 4.4510 -3.6488 C 0 0 0 0 0 0 6.5624 4.0197 -1.9155 N 0 0 0 0 0 0 5.3267 3.4932 -1.9292 C 0 0 0 0 0 0 4.9344 2.6678 -2.7474 O 0 0 0 0 0 0 4.5692 3.9836 -0.9339 N 0 0 0 0 0 0 3.2063 3.7040 -0.6424 C 0 0 0 0 0 0 2.2724 3.2721 -1.6179 C 0 0 0 0 0 0 0.9315 3.0293 -1.2604 C 0 0 0 0 0 0 0.5169 3.2261 0.0692 C 0 0 0 0 0 0 1.4292 3.6730 1.0433 C 0 0 0 0 0 0 2.7701 3.9158 0.6847 C 0 0 0 0 0 0 -1.1822 2.8808 0.5216 S 0 0 0 0 0 0 -2.0631 3.2203 -0.6044 O 0 0 0 0 0 0 -1.4490 3.3671 1.8832 O 0 0 0 0 0 0 -1.2300 1.1604 0.6068 N 0 0 0 0 0 0 -0.3739 0.3211 1.2144 C 0 0 0 0 0 0 -0.1268 -0.9421 0.6403 C 0 0 0 0 0 0 0.7749 -1.8383 1.2464 C 0 0 0 0 0 0 1.4392 -1.4855 2.4468 C 0 0 0 0 0 0 1.1752 -0.2279 3.0226 C 0 0 0 0 0 0 0.2758 0.6693 2.4169 C 0 0 0 0 0 0 2.3364 -2.2964 3.1057 O 0 0 0 0 0 0 2.6325 -3.5656 2.5416 C 0 0 0 0 0 0 12.6603 4.2448 -4.3724 H 0 0 0 0 0 0 13.0110 3.7178 -6.0224 H 0 0 0 0 0 0 11.7896 4.9640 -5.7438 H 0 0 0 0 0 0 9.0163 1.3472 -4.8231 H 0 0 0 0 0 0 7.0483 1.7368 -3.4297 H 0 0 0 0 0 0 8.6221 5.6121 -2.3029 H 0 0 0 0 0 0 10.5929 5.2149 -3.6904 H 0 0 0 0 0 0 6.7266 4.7598 -1.2573 H 0 0 0 0 0 0 5.0339 4.5723 -0.2658 H 0 0 0 0 0 0 2.5629 3.1228 -2.6479 H 0 0 0 0 0 0 0.2183 2.6936 -1.9988 H 0 0 0 0 0 0 1.0951 3.8227 2.0596 H 0 0 0 0 0 0 3.4601 4.2541 1.4439 H 0 0 0 0 0 0 -1.8052 0.7648 -0.1181 H 0 0 0 0 0 0 -0.6170 -1.2346 -0.2768 H 0 0 0 0 0 0 0.9402 -2.7914 0.7686 H 0 0 0 0 0 0 1.6666 0.0487 3.9436 H 0 0 0 0 0 0 0.0846 1.6182 2.8955 H 0 0 0 0 0 0 3.3591 -4.0785 3.1717 H 0 0 0 0 0 0 1.7429 -4.1944 2.4859 H 0 0 0 0 0 0 3.0700 -3.4678 1.5471 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 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 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 30 1 0 0 0 28 29 1 0 0 0 28 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 M END > ZINC02858524 > -14.2801 > 6.6069e-05 > 1 > ZINC02858524-220 $$$$ ZINC02866540 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.9584 3.7972 9.6117 C 0 0 0 0 0 0 -3.1773 4.9465 9.3847 C 0 0 0 0 0 0 -2.3125 5.0048 8.2746 C 0 0 0 0 0 0 -2.2205 3.9170 7.3842 C 0 0 0 0 0 0 -3.0083 2.7560 7.6145 C 0 0 0 0 0 0 -3.8748 2.7034 8.7285 C 0 0 0 0 0 0 -2.9065 1.6068 6.6761 C 0 0 0 0 0 0 -3.6028 0.5951 6.7680 O 0 0 0 0 0 0 -1.9174 1.7965 5.6119 C 0 0 0 0 0 0 -1.2505 2.9368 5.4746 C 0 0 0 0 0 0 -1.3646 4.0219 6.3064 O 0 0 0 0 0 0 -0.4367 2.8621 4.2856 C 0 0 0 0 0 0 0.3173 3.7199 3.8314 O 0 0 0 0 0 0 -0.6825 1.6525 3.7302 N 0 0 0 0 0 0 -1.5979 0.8154 4.5211 C 0 0 1 0 0 0 -2.4999 0.6060 3.9438 H 0 0 0 0 0 0 -0.9735 -0.4799 5.0382 C 0 0 0 0 0 0 0.3935 -0.5535 5.3883 C 0 0 0 0 0 0 0.9440 -1.7566 5.8705 C 0 0 0 0 0 0 0.1336 -2.9092 6.0173 C 0 0 0 0 0 0 -1.2297 -2.8263 5.6738 C 0 0 0 0 0 0 -1.7809 -1.6250 5.1899 C 0 0 0 0 0 0 0.5871 -4.1238 6.4820 O 0 0 0 0 0 0 1.9664 -4.2365 6.8336 C 0 0 0 0 0 0 2.2499 -5.6593 7.3203 C 0 0 0 0 0 0 3.3785 -6.0052 7.6469 O 0 0 0 0 0 0 1.2264 -6.5034 7.3754 N 0 0 0 0 0 0 -0.1463 1.1812 2.4527 C 0 0 0 0 0 0 -1.0947 1.5139 1.2894 C 0 0 0 0 0 0 -0.5492 1.0474 -0.0651 C 0 0 0 0 0 0 -1.4980 1.3480 -1.0653 O 0 0 0 0 0 0 -4.6219 3.7540 10.4639 H 0 0 0 0 0 0 -3.2415 5.7857 10.0623 H 0 0 0 0 0 0 -1.7160 5.8891 8.1024 H 0 0 0 0 0 0 -4.4760 1.8224 8.9077 H 0 0 0 0 0 0 1.0353 0.3103 5.2927 H 0 0 0 0 0 0 1.9932 -1.7659 6.1236 H 0 0 0 0 0 0 -1.8630 -3.6938 5.7871 H 0 0 0 0 0 0 -2.8333 -1.5859 4.9462 H 0 0 0 0 0 0 2.6042 -4.0292 5.9729 H 0 0 0 0 0 0 2.2214 -3.5390 7.6329 H 0 0 0 0 0 0 0.3213 -6.1582 7.0916 H 0 0 0 0 0 0 1.3789 -7.4459 7.6922 H 0 0 0 0 0 0 0.0183 0.1043 2.5011 H 0 0 0 0 0 0 0.8329 1.6310 2.2776 H 0 0 0 0 0 0 -1.2684 2.5909 1.2537 H 0 0 0 0 0 0 -2.0664 1.0500 1.4643 H 0 0 0 0 0 0 -0.3597 -0.0271 -0.0575 H 0 0 0 0 0 0 0.3934 1.5476 -0.2933 H 0 0 0 0 0 0 -1.1495 1.0989 -1.9092 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 11 1 0 0 0 4 5 2 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 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 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 28 1 0 0 0 15 16 1 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 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 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 50 1 0 0 0 M END > ZINC02866540 > 15_S_14_9_17_16 > 0.103295 > 7.37089e-05 > 1 > 15_S_14_9_17_16 > 15_S_14_9_17_16 > ZINC02866540-221 $$$$ ZINC02877075 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.9902 -4.6199 3.7206 C 0 0 0 0 0 0 0.3402 -4.1007 2.4273 C 0 0 0 0 0 0 0.4313 -2.5671 2.2526 C 0 0 1 0 0 0 1.4768 -2.2907 2.3947 H 0 0 0 0 0 0 0.0449 -2.1209 0.8288 C 0 0 0 0 0 0 -0.4881 -2.8955 0.0360 O 0 0 0 0 0 0 0.3221 -0.8578 0.5034 N 0 0 0 0 0 0 0.0279 -0.2264 -0.7746 C 0 0 1 0 0 0 -0.8795 -0.6499 -1.2085 H 0 0 0 0 0 0 -0.1352 1.2879 -0.5304 C 0 0 0 0 0 0 -1.5305 1.5771 0.6020 S 0 0 0 0 0 0 -1.3751 3.3667 0.8497 C 0 0 0 0 0 0 -2.4915 3.8533 1.7531 C 0 0 0 0 0 0 -3.8255 3.8511 1.2929 C 0 0 0 0 0 0 -4.8664 4.2916 2.1335 C 0 0 0 0 0 0 -4.5780 4.7342 3.4390 C 0 0 0 0 0 0 -3.2482 4.7379 3.9021 C 0 0 0 0 0 0 -2.2075 4.3024 3.0597 C 0 0 0 0 0 0 1.2160 -0.4183 -1.7312 C 0 0 0 0 0 0 2.3764 -0.6286 -1.3696 O 0 0 0 0 0 0 0.8249 -0.2671 -3.0032 O 0 0 0 0 0 0 1.7780 -0.4246 -4.0392 C 0 0 0 0 0 0 -0.5577 -1.7112 3.5310 S 0 0 0 0 0 0 0.2478 -0.0848 3.6252 C 0 0 0 0 0 0 -0.3917 0.7280 4.5618 N 0 0 0 0 0 0 -1.1878 0.3693 5.0629 H 0 0 0 0 0 0 -0.0190 1.9936 4.8396 C 0 0 0 0 0 0 -0.6093 2.6566 5.6884 O 0 0 0 0 0 0 1.1144 2.4837 4.0529 C 0 0 0 0 0 0 1.7031 1.6645 3.1530 C 0 0 0 0 0 0 1.2682 0.3585 2.9526 N 0 0 0 0 0 0 2.7613 1.9967 2.3356 N 0 0 0 0 0 0 0.4948 -4.2253 4.6079 H 0 0 0 0 0 0 0.9314 -5.7075 3.7711 H 0 0 0 0 0 0 2.0437 -4.3437 3.7729 H 0 0 0 0 0 0 -0.7054 -4.4105 2.3927 H 0 0 0 0 0 0 0.8240 -4.5922 1.5813 H 0 0 0 0 0 0 0.7674 -0.2775 1.2075 H 0 0 0 0 0 0 0.7721 1.7141 -0.0977 H 0 0 0 0 0 0 -0.3284 1.8138 -1.4665 H 0 0 0 0 0 0 -0.4012 3.5905 1.2870 H 0 0 0 0 0 0 -1.4319 3.8806 -0.1103 H 0 0 0 0 0 0 -4.0530 3.4995 0.2968 H 0 0 0 0 0 0 -5.8869 4.2828 1.7791 H 0 0 0 0 0 0 -5.3763 5.0659 4.0870 H 0 0 0 0 0 0 -3.0235 5.0681 4.9063 H 0 0 0 0 0 0 -1.1930 4.3088 3.4294 H 0 0 0 0 0 0 2.5830 0.3051 -3.9420 H 0 0 0 0 0 0 2.2115 -1.4254 -4.0184 H 0 0 0 0 0 0 1.3014 -0.2800 -5.0086 H 0 0 0 0 0 0 1.4561 3.4973 4.2004 H 0 0 0 0 0 0 3.3076 2.8285 2.5124 H 0 0 0 0 0 0 3.2593 1.2681 1.8416 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877075 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > -50.4782 > 9.32753e-05 > 1 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877075-222 $$$$ ZINC02877075 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.8181 -4.3995 3.9126 C 0 0 0 0 0 0 0.9847 -4.0101 2.6806 C 0 0 0 0 0 0 0.8253 -2.4833 2.4928 C 0 0 1 0 0 0 1.8253 -2.0516 2.5383 H 0 0 0 0 0 0 0.2406 -2.1383 1.1111 C 0 0 0 0 0 0 -0.3257 -2.9874 0.4245 O 0 0 0 0 0 0 0.3915 -0.8823 0.6928 N 0 0 0 0 0 0 -0.0621 -0.3647 -0.5913 C 0 0 1 0 0 0 -0.9974 -0.8468 -0.8808 H 0 0 0 0 0 0 -0.2522 1.1603 -0.4678 C 0 0 0 0 0 0 -1.5405 1.5216 0.7651 S 0 0 0 0 0 0 -1.5832 3.3313 0.6559 C 0 0 0 0 0 0 -2.6485 3.8782 1.5866 C 0 0 0 0 0 0 -4.0114 3.6148 1.3332 C 0 0 0 0 0 0 -5.0039 4.1198 2.1957 C 0 0 0 0 0 0 -4.6378 4.8910 3.3156 C 0 0 0 0 0 0 -3.2789 5.1559 3.5725 C 0 0 0 0 0 0 -2.2866 4.6519 2.7094 C 0 0 0 0 0 0 1.0140 -0.6143 -1.6617 C 0 0 0 0 0 0 2.2164 -0.7522 -1.4244 O 0 0 0 0 0 0 0.4714 -0.5998 -2.8863 O 0 0 0 0 0 0 1.3024 -0.8351 -4.0090 C 0 0 0 0 0 0 -0.1729 -1.7735 3.8477 S 0 0 0 0 0 0 0.1654 -0.0225 3.7761 C 0 0 0 0 0 0 -0.6499 0.7305 4.5032 N 0 0 0 0 0 0 -1.9642 2.3331 5.5160 H 0 0 0 0 0 0 -0.4029 2.0418 4.5054 C 0 0 0 0 0 0 -1.2165 2.8405 5.2395 O 0 0 0 0 0 0 0.6705 2.5979 3.7989 C 0 0 0 0 0 0 1.4578 1.6990 3.0821 C 0 0 0 0 0 0 1.2192 0.3872 3.0677 N 0 0 0 0 0 0 2.4870 2.1075 2.3405 N 0 0 0 0 0 0 1.3480 -4.0639 4.8373 H 0 0 0 0 0 0 1.9286 -5.4822 3.9767 H 0 0 0 0 0 0 2.8175 -3.9662 3.8675 H 0 0 0 0 0 0 -0.0005 -4.4748 2.7449 H 0 0 0 0 0 0 1.4589 -4.4381 1.7957 H 0 0 0 0 0 0 0.8606 -0.2434 1.3292 H 0 0 0 0 0 0 0.6772 1.6527 -0.1760 H 0 0 0 0 0 0 -0.5587 1.5846 -1.4251 H 0 0 0 0 0 0 -0.6030 3.7344 0.9132 H 0 0 0 0 0 0 -1.8059 3.6349 -0.3674 H 0 0 0 0 0 0 -4.2966 3.0151 0.4806 H 0 0 0 0 0 0 -6.0457 3.9110 1.9999 H 0 0 0 0 0 0 -5.3988 5.2757 3.9790 H 0 0 0 0 0 0 -2.9955 5.7414 4.4352 H 0 0 0 0 0 0 -1.2473 4.8544 2.9221 H 0 0 0 0 0 0 2.0855 -0.0791 -4.0793 H 0 0 0 0 0 0 1.7724 -1.8175 -3.9442 H 0 0 0 0 0 0 0.7110 -0.8004 -4.9238 H 0 0 0 0 0 0 0.8528 3.6610 3.8159 H 0 0 0 0 0 0 2.8814 3.0193 2.5104 H 0 0 0 0 0 0 3.1398 1.4035 2.0291 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877075 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > -179.308 > 7.36134e-05 > 1 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877075-223 $$$$ ZINC02877075 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.8181 -4.3995 3.9126 C 0 0 0 0 0 0 0.9847 -4.0101 2.6806 C 0 0 0 0 0 0 0.8253 -2.4833 2.4928 C 0 0 1 0 0 0 1.8253 -2.0516 2.5383 H 0 0 0 0 0 0 0.2406 -2.1383 1.1111 C 0 0 0 0 0 0 -0.3257 -2.9874 0.4245 O 0 0 0 0 0 0 0.3915 -0.8823 0.6928 N 0 0 0 0 0 0 -0.0621 -0.3647 -0.5913 C 0 0 1 0 0 0 -0.9974 -0.8468 -0.8808 H 0 0 0 0 0 0 -0.2522 1.1603 -0.4678 C 0 0 0 0 0 0 -1.5405 1.5216 0.7651 S 0 0 0 0 0 0 -1.5832 3.3313 0.6559 C 0 0 0 0 0 0 -2.6485 3.8782 1.5866 C 0 0 0 0 0 0 -4.0114 3.6148 1.3332 C 0 0 0 0 0 0 -5.0039 4.1198 2.1957 C 0 0 0 0 0 0 -4.6378 4.8910 3.3156 C 0 0 0 0 0 0 -3.2789 5.1559 3.5725 C 0 0 0 0 0 0 -2.2866 4.6519 2.7094 C 0 0 0 0 0 0 1.0140 -0.6143 -1.6617 C 0 0 0 0 0 0 2.2164 -0.7522 -1.4244 O 0 0 0 0 0 0 0.4714 -0.5998 -2.8863 O 0 0 0 0 0 0 1.3024 -0.8351 -4.0090 C 0 0 0 0 0 0 -0.1729 -1.7735 3.8477 S 0 0 0 0 0 0 0.1654 -0.0225 3.7761 C 0 0 0 0 0 0 -0.6499 0.7305 4.5032 N 0 0 0 0 0 0 -1.9642 2.3331 5.5160 H 0 0 0 0 0 0 -0.4029 2.0418 4.5054 C 0 0 0 0 0 0 -1.2165 2.8405 5.2395 O 0 0 0 0 0 0 0.6705 2.5979 3.7989 C 0 0 0 0 0 0 1.4578 1.6990 3.0821 C 0 0 0 0 0 0 1.2192 0.3872 3.0677 N 0 0 0 0 0 0 2.4870 2.1075 2.3405 N 0 0 0 0 0 0 1.3480 -4.0639 4.8373 H 0 0 0 0 0 0 1.9286 -5.4822 3.9767 H 0 0 0 0 0 0 2.8175 -3.9662 3.8675 H 0 0 0 0 0 0 -0.0005 -4.4748 2.7449 H 0 0 0 0 0 0 1.4589 -4.4381 1.7957 H 0 0 0 0 0 0 0.8606 -0.2434 1.3292 H 0 0 0 0 0 0 0.6772 1.6527 -0.1760 H 0 0 0 0 0 0 -0.5587 1.5846 -1.4251 H 0 0 0 0 0 0 -0.6030 3.7344 0.9132 H 0 0 0 0 0 0 -1.8059 3.6349 -0.3674 H 0 0 0 0 0 0 -4.2966 3.0151 0.4806 H 0 0 0 0 0 0 -6.0457 3.9110 1.9999 H 0 0 0 0 0 0 -5.3988 5.2757 3.9790 H 0 0 0 0 0 0 -2.9955 5.7414 4.4352 H 0 0 0 0 0 0 -1.2473 4.8544 2.9221 H 0 0 0 0 0 0 2.0855 -0.0791 -4.0793 H 0 0 0 0 0 0 1.7724 -1.8175 -3.9442 H 0 0 0 0 0 0 0.7110 -0.8004 -4.9238 H 0 0 0 0 0 0 0.8528 3.6610 3.8159 H 0 0 0 0 0 0 2.8814 3.0193 2.5104 H 0 0 0 0 0 0 3.1398 1.4035 2.0291 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877075 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > -179.308 > 7.36134e-05 > 1 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > 3_S_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877075-224 $$$$ ZINC02877076 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.7462 1.6906 -3.8636 C 0 0 0 0 0 0 -0.9347 2.1693 -2.6475 C 0 0 0 0 0 0 -0.2555 1.0354 -1.8436 C 0 0 2 0 0 0 0.2825 0.4149 -2.5613 H 0 0 0 0 0 0 -1.2518 0.1327 -1.0923 C 0 0 0 0 0 0 -2.4055 0.4974 -0.8699 O 0 0 0 0 0 0 -0.7966 -1.0558 -0.6874 N 0 0 0 0 0 0 -1.5511 -2.0217 0.1028 C 0 0 1 0 0 0 -2.5513 -2.1316 -0.3190 H 0 0 0 0 0 0 -0.8037 -3.3721 0.0898 C 0 0 0 0 0 0 -0.4504 -3.9011 -1.6169 S 0 0 0 0 0 0 0.3824 -5.4776 -1.2748 C 0 0 0 0 0 0 1.0223 -6.0158 -2.5414 C 0 0 0 0 0 0 0.2286 -6.3055 -3.6719 C 0 0 0 0 0 0 0.8233 -6.8043 -4.8471 C 0 0 0 0 0 0 2.2140 -7.0193 -4.8964 C 0 0 0 0 0 0 3.0098 -6.7358 -3.7697 C 0 0 0 0 0 0 2.4154 -6.2359 -2.5946 C 0 0 0 0 0 0 -1.6413 -1.5509 1.5674 C 0 0 0 0 0 0 -0.8300 -0.7967 2.1094 O 0 0 0 0 0 0 -2.6845 -2.1243 2.1816 O 0 0 0 0 0 0 -2.9465 -1.7987 3.5352 C 0 0 0 0 0 0 0.9788 1.7402 -0.7005 S 0 0 0 0 0 0 2.1283 0.3511 -0.4739 C 0 0 0 0 0 0 3.1375 0.6946 0.4259 N 0 0 0 0 0 0 3.1312 1.6094 0.8457 H 0 0 0 0 0 0 4.1366 -0.1343 0.7906 C 0 0 0 0 0 0 4.9985 0.2293 1.5865 O 0 0 0 0 0 0 4.0914 -1.4571 0.1653 C 0 0 0 0 0 0 3.0934 -1.7514 -0.6982 C 0 0 0 0 0 0 2.1019 -0.8286 -1.0192 N 0 0 0 0 0 0 2.9289 -2.9524 -1.3526 N 0 0 0 0 0 0 -1.1242 1.1270 -4.5595 H 0 0 0 0 0 0 -2.5785 1.0524 -3.5645 H 0 0 0 0 0 0 -2.1655 2.5384 -4.4059 H 0 0 0 0 0 0 -1.5781 2.7548 -1.9886 H 0 0 0 0 0 0 -0.1685 2.8594 -3.0014 H 0 0 0 0 0 0 0.1742 -1.2817 -0.8790 H 0 0 0 0 0 0 0.1428 -3.2948 0.6291 H 0 0 0 0 0 0 -1.3981 -4.1395 0.5874 H 0 0 0 0 0 0 1.1402 -5.3261 -0.5052 H 0 0 0 0 0 0 -0.3372 -6.2000 -0.8881 H 0 0 0 0 0 0 -0.8387 -6.1373 -3.6415 H 0 0 0 0 0 0 0.2117 -7.0203 -5.7113 H 0 0 0 0 0 0 2.6696 -7.4022 -5.7982 H 0 0 0 0 0 0 4.0764 -6.9043 -3.8078 H 0 0 0 0 0 0 3.0340 -6.0267 -1.7342 H 0 0 0 0 0 0 -2.1046 -2.0738 4.1719 H 0 0 0 0 0 0 -3.1324 -0.7296 3.6476 H 0 0 0 0 0 0 -3.8282 -2.3362 3.8837 H 0 0 0 0 0 0 4.8563 -2.1793 0.4092 H 0 0 0 0 0 0 2.2124 -3.0535 -2.0623 H 0 0 0 0 0 0 3.6951 -3.6044 -1.4387 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877076 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > -49.0683 > 0.000118982 > 1 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877076-225 $$$$ ZINC02877076 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.2188 0.9001 -3.9113 C 0 0 0 0 0 0 -1.3217 1.7269 -2.9747 C 0 0 0 0 0 0 -0.3668 0.8855 -2.0965 C 0 0 2 0 0 0 0.1848 0.2192 -2.7608 H 0 0 0 0 0 0 -1.1079 0.0210 -1.0603 C 0 0 0 0 0 0 -2.1634 0.3958 -0.5533 O 0 0 0 0 0 0 -0.5482 -1.1497 -0.7482 N 0 0 0 0 0 0 -1.0728 -2.1152 0.2114 C 0 0 1 0 0 0 -2.1338 -2.2759 0.0146 H 0 0 0 0 0 0 -0.2869 -3.4359 0.0701 C 0 0 0 0 0 0 -0.2627 -3.9907 -1.6643 S 0 0 0 0 0 0 0.8853 -5.3861 -1.5202 C 0 0 0 0 0 0 1.1639 -5.9575 -2.8958 C 0 0 0 0 0 0 0.2414 -6.8407 -3.4951 C 0 0 0 0 0 0 0.4976 -7.3706 -4.7747 C 0 0 0 0 0 0 1.6760 -7.0176 -5.4605 C 0 0 0 0 0 0 2.5967 -6.1320 -4.8678 C 0 0 0 0 0 0 2.3407 -5.6014 -3.5882 C 0 0 0 0 0 0 -0.8693 -1.6039 1.6493 C 0 0 0 0 0 0 0.0839 -0.9112 2.0118 O 0 0 0 0 0 0 -1.8270 -2.0756 2.4569 O 0 0 0 0 0 0 -1.8263 -1.6888 3.8195 C 0 0 0 0 0 0 0.8641 1.9682 -1.3042 S 0 0 0 0 0 0 1.9061 0.7945 -0.4656 C 0 0 0 0 0 0 2.3367 1.1706 0.7307 N 0 0 0 0 0 0 3.1196 1.4395 2.8659 H 0 0 0 0 0 0 3.1112 0.2970 1.3769 C 0 0 0 0 0 0 3.5469 0.6349 2.6160 O 0 0 0 0 0 0 3.4921 -0.9248 0.8077 C 0 0 0 0 0 0 2.9956 -1.1833 -0.4687 C 0 0 0 0 0 0 2.2011 -0.3316 -1.1173 N 0 0 0 0 0 0 3.2620 -2.3242 -1.1045 N 0 0 0 0 0 0 -1.6258 0.2717 -4.5762 H 0 0 0 0 0 0 -2.8942 0.2530 -3.3504 H 0 0 0 0 0 0 -2.8335 1.5524 -4.5317 H 0 0 0 0 0 0 -1.9442 2.3600 -2.3402 H 0 0 0 0 0 0 -0.7297 2.4105 -3.5837 H 0 0 0 0 0 0 0.3504 -1.3579 -1.1673 H 0 0 0 0 0 0 0.7443 -3.3047 0.4043 H 0 0 0 0 0 0 -0.7302 -4.2148 0.6920 H 0 0 0 0 0 0 1.8144 -5.0522 -1.0570 H 0 0 0 0 0 0 0.4564 -6.1540 -0.8755 H 0 0 0 0 0 0 -0.6688 -7.1069 -2.9770 H 0 0 0 0 0 0 -0.2124 -8.0445 -5.2319 H 0 0 0 0 0 0 1.8708 -7.4225 -6.4431 H 0 0 0 0 0 0 3.4978 -5.8576 -5.3969 H 0 0 0 0 0 0 3.0484 -4.9185 -3.1421 H 0 0 0 0 0 0 -0.9090 -2.0093 4.3150 H 0 0 0 0 0 0 -1.9124 -0.6054 3.9144 H 0 0 0 0 0 0 -2.6709 -2.1441 4.3362 H 0 0 0 0 0 0 4.1196 -1.6147 1.3505 H 0 0 0 0 0 0 3.0546 -2.3351 -2.0924 H 0 0 0 0 0 0 4.0857 -2.8359 -0.8303 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877076 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > -178.486 > 6.08386e-05 > 1 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877076-226 $$$$ ZINC02877076 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.2188 0.9001 -3.9113 C 0 0 0 0 0 0 -1.3217 1.7269 -2.9747 C 0 0 0 0 0 0 -0.3668 0.8855 -2.0965 C 0 0 2 0 0 0 0.1848 0.2192 -2.7608 H 0 0 0 0 0 0 -1.1079 0.0210 -1.0603 C 0 0 0 0 0 0 -2.1634 0.3958 -0.5533 O 0 0 0 0 0 0 -0.5482 -1.1497 -0.7482 N 0 0 0 0 0 0 -1.0728 -2.1152 0.2114 C 0 0 1 0 0 0 -2.1338 -2.2759 0.0146 H 0 0 0 0 0 0 -0.2869 -3.4359 0.0701 C 0 0 0 0 0 0 -0.2627 -3.9907 -1.6643 S 0 0 0 0 0 0 0.8853 -5.3861 -1.5202 C 0 0 0 0 0 0 1.1639 -5.9575 -2.8958 C 0 0 0 0 0 0 0.2414 -6.8407 -3.4951 C 0 0 0 0 0 0 0.4976 -7.3706 -4.7747 C 0 0 0 0 0 0 1.6760 -7.0176 -5.4605 C 0 0 0 0 0 0 2.5967 -6.1320 -4.8678 C 0 0 0 0 0 0 2.3407 -5.6014 -3.5882 C 0 0 0 0 0 0 -0.8693 -1.6039 1.6493 C 0 0 0 0 0 0 0.0839 -0.9112 2.0118 O 0 0 0 0 0 0 -1.8270 -2.0756 2.4569 O 0 0 0 0 0 0 -1.8263 -1.6888 3.8195 C 0 0 0 0 0 0 0.8641 1.9682 -1.3042 S 0 0 0 0 0 0 1.9061 0.7945 -0.4656 C 0 0 0 0 0 0 2.3367 1.1706 0.7307 N 0 0 0 0 0 0 3.1196 1.4395 2.8659 H 0 0 0 0 0 0 3.1112 0.2970 1.3769 C 0 0 0 0 0 0 3.5469 0.6349 2.6160 O 0 0 0 0 0 0 3.4921 -0.9248 0.8077 C 0 0 0 0 0 0 2.9956 -1.1833 -0.4687 C 0 0 0 0 0 0 2.2011 -0.3316 -1.1173 N 0 0 0 0 0 0 3.2620 -2.3242 -1.1045 N 0 0 0 0 0 0 -1.6258 0.2717 -4.5762 H 0 0 0 0 0 0 -2.8942 0.2530 -3.3504 H 0 0 0 0 0 0 -2.8335 1.5524 -4.5317 H 0 0 0 0 0 0 -1.9442 2.3600 -2.3402 H 0 0 0 0 0 0 -0.7297 2.4105 -3.5837 H 0 0 0 0 0 0 0.3504 -1.3579 -1.1673 H 0 0 0 0 0 0 0.7443 -3.3047 0.4043 H 0 0 0 0 0 0 -0.7302 -4.2148 0.6920 H 0 0 0 0 0 0 1.8144 -5.0522 -1.0570 H 0 0 0 0 0 0 0.4564 -6.1540 -0.8755 H 0 0 0 0 0 0 -0.6688 -7.1069 -2.9770 H 0 0 0 0 0 0 -0.2124 -8.0445 -5.2319 H 0 0 0 0 0 0 1.8708 -7.4225 -6.4431 H 0 0 0 0 0 0 3.4978 -5.8576 -5.3969 H 0 0 0 0 0 0 3.0484 -4.9185 -3.1421 H 0 0 0 0 0 0 -0.9090 -2.0093 4.3150 H 0 0 0 0 0 0 -1.9124 -0.6054 3.9144 H 0 0 0 0 0 0 -2.6709 -2.1441 4.3362 H 0 0 0 0 0 0 4.1196 -1.6147 1.3505 H 0 0 0 0 0 0 3.0546 -2.3351 -2.0924 H 0 0 0 0 0 0 4.0857 -2.8359 -0.8303 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877076 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > -178.486 > 6.08386e-05 > 1 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > 3_R_23_5_2_4 > 8_R_7_10_19_9 > ZINC02877076-227 $$$$ ZINC02877078 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.0322 2.3369 -1.2767 C 0 0 0 0 0 0 0.6664 3.8305 -1.2869 C 0 0 0 0 0 0 -0.2992 4.2465 -0.1532 C 0 0 2 0 0 0 -1.1441 3.5575 -0.1840 H 0 0 0 0 0 0 -0.8731 5.6606 -0.3691 C 0 0 0 0 0 0 -0.4124 6.4168 -1.2227 O 0 0 0 0 0 0 -1.8932 6.0164 0.4125 N 0 0 0 0 0 0 -2.5706 7.3045 0.3903 C 0 0 2 0 0 0 -1.8725 8.0969 0.1151 H 0 0 0 0 0 0 -3.1609 7.5555 1.7930 C 0 0 0 0 0 0 -1.8170 7.6203 3.0187 S 0 0 0 0 0 0 -2.7847 7.7339 4.5480 C 0 0 0 0 0 0 -1.8476 7.8443 5.7350 C 0 0 0 0 0 0 -1.7314 6.7802 6.6536 C 0 0 0 0 0 0 -0.8480 6.8790 7.7456 C 0 0 0 0 0 0 -0.0821 8.0463 7.9291 C 0 0 0 0 0 0 -0.1982 9.1136 7.0177 C 0 0 0 0 0 0 -1.0782 9.0123 5.9225 C 0 0 0 0 0 0 -3.7409 7.2555 -0.6054 C 0 0 0 0 0 0 -4.3128 6.2218 -0.9602 O 0 0 0 0 0 0 -4.0873 8.4923 -0.9852 O 0 0 0 0 0 0 -5.1401 8.6556 -1.9188 C 0 0 0 0 0 0 0.5086 4.0766 1.4787 S 0 0 0 0 0 0 -0.9086 3.8705 2.5975 C 0 0 0 0 0 0 -0.4781 3.7349 3.9178 N 0 0 0 0 0 0 0.5077 3.7656 4.1198 H 0 0 0 0 0 0 -1.3087 3.5759 4.9679 C 0 0 0 0 0 0 -0.8712 3.4433 6.1079 O 0 0 0 0 0 0 -2.7326 3.5831 4.6275 C 0 0 0 0 0 0 -3.1071 3.7207 3.3360 C 0 0 0 0 0 0 -2.1763 3.8505 2.3103 N 0 0 0 0 0 0 -4.4049 3.7624 2.8755 N 0 0 0 0 0 0 1.5617 2.0573 -0.3656 H 0 0 0 0 0 0 0.1429 1.7108 -1.3541 H 0 0 0 0 0 0 1.6813 2.0938 -2.1184 H 0 0 0 0 0 0 0.2151 4.0644 -2.2528 H 0 0 0 0 0 0 1.5757 4.4308 -1.2305 H 0 0 0 0 0 0 -2.2242 5.3383 1.0917 H 0 0 0 0 0 0 -3.7074 8.4993 1.8214 H 0 0 0 0 0 0 -3.8610 6.7646 2.0698 H 0 0 0 0 0 0 -3.4337 8.6093 4.5124 H 0 0 0 0 0 0 -3.4222 6.8537 4.6417 H 0 0 0 0 0 0 -2.3105 5.8781 6.5246 H 0 0 0 0 0 0 -0.7553 6.0539 8.4374 H 0 0 0 0 0 0 0.5975 8.1200 8.7656 H 0 0 0 0 0 0 0.3931 10.0073 7.1542 H 0 0 0 0 0 0 -1.1540 9.8282 5.2181 H 0 0 0 0 0 0 -4.9074 8.1515 -2.8578 H 0 0 0 0 0 0 -6.0737 8.2488 -1.5279 H 0 0 0 0 0 0 -5.2905 9.7144 -2.1288 H 0 0 0 0 0 0 -3.4615 3.4860 5.4183 H 0 0 0 0 0 0 -4.5871 3.6687 1.8850 H 0 0 0 0 0 0 -5.1716 3.4770 3.4690 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877078 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > -50.4782 > 7.75429e-05 > 1 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > ZINC02877078-228 $$$$ ZINC02877078 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.7823 2.1189 -1.4209 C 0 0 0 0 0 0 0.4558 3.6213 -1.4073 C 0 0 0 0 0 0 -0.3599 4.0710 -0.1727 C 0 0 2 0 0 0 -1.2186 3.4035 -0.0990 H 0 0 0 0 0 0 -0.9050 5.5009 -0.3413 C 0 0 0 0 0 0 -0.4490 6.2647 -1.1909 O 0 0 0 0 0 0 -1.9013 5.8618 0.4664 N 0 0 0 0 0 0 -2.5721 7.1550 0.4461 C 0 0 2 0 0 0 -1.8593 7.9434 0.1984 H 0 0 0 0 0 0 -3.1997 7.4055 1.8319 C 0 0 0 0 0 0 -1.8926 7.4755 3.0955 S 0 0 0 0 0 0 -2.8937 7.8270 4.5662 C 0 0 0 0 0 0 -1.9935 7.9812 5.7769 C 0 0 0 0 0 0 -2.0419 7.0404 6.8270 C 0 0 0 0 0 0 -1.2025 7.1860 7.9486 C 0 0 0 0 0 0 -0.3127 8.2746 8.0268 C 0 0 0 0 0 0 -0.2614 9.2167 6.9814 C 0 0 0 0 0 0 -1.1000 9.0703 5.8593 C 0 0 0 0 0 0 -3.7137 7.1321 -0.5845 C 0 0 0 0 0 0 -4.2960 6.1117 -0.9593 O 0 0 0 0 0 0 -4.0249 8.3770 -0.9692 O 0 0 0 0 0 0 -5.0425 8.5632 -1.9368 C 0 0 0 0 0 0 0.6368 3.9007 1.3483 S 0 0 0 0 0 0 -0.5610 3.9532 2.6705 C 0 0 0 0 0 0 -0.0434 4.1060 3.8826 N 0 0 0 0 0 0 0.4970 4.5176 6.0871 H 0 0 0 0 0 0 -0.9064 4.1104 4.9003 C 0 0 0 0 0 0 -0.4107 4.2632 6.1532 O 0 0 0 0 0 0 -2.2830 3.9408 4.7092 C 0 0 0 0 0 0 -2.6986 3.7805 3.3888 C 0 0 0 0 0 0 -1.8474 3.7789 2.3625 N 0 0 0 0 0 0 -3.9862 3.6465 3.0722 N 0 0 0 0 0 0 1.4048 1.8361 -0.5716 H 0 0 0 0 0 0 -0.1254 1.5161 -1.3873 H 0 0 0 0 0 0 1.3253 1.8506 -2.3274 H 0 0 0 0 0 0 -0.0985 3.8606 -2.3165 H 0 0 0 0 0 0 1.3815 4.1963 -1.4625 H 0 0 0 0 0 0 -2.2082 5.1725 1.1475 H 0 0 0 0 0 0 -3.7410 8.3528 1.8392 H 0 0 0 0 0 0 -3.9130 6.6209 2.0912 H 0 0 0 0 0 0 -3.4603 8.7465 4.4168 H 0 0 0 0 0 0 -3.6106 7.0195 4.7195 H 0 0 0 0 0 0 -2.7137 6.1964 6.7746 H 0 0 0 0 0 0 -1.2384 6.4582 8.7462 H 0 0 0 0 0 0 0.3328 8.3850 8.8860 H 0 0 0 0 0 0 0.4244 10.0496 7.0371 H 0 0 0 0 0 0 -1.0499 9.7904 5.0550 H 0 0 0 0 0 0 -4.7872 8.0586 -2.8697 H 0 0 0 0 0 0 -5.9959 8.1719 -1.5795 H 0 0 0 0 0 0 -5.1664 9.6253 -2.1470 H 0 0 0 0 0 0 -2.9628 3.9460 5.5468 H 0 0 0 0 0 0 -4.2012 3.3189 2.1420 H 0 0 0 0 0 0 -4.6410 3.3759 3.7890 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877078 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > -179.308 > 0.000105172 > 1 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > ZINC02877078-229 $$$$ ZINC02877078 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.7823 2.1189 -1.4209 C 0 0 0 0 0 0 0.4558 3.6213 -1.4073 C 0 0 0 0 0 0 -0.3599 4.0710 -0.1727 C 0 0 2 0 0 0 -1.2186 3.4035 -0.0990 H 0 0 0 0 0 0 -0.9050 5.5009 -0.3413 C 0 0 0 0 0 0 -0.4490 6.2647 -1.1909 O 0 0 0 0 0 0 -1.9013 5.8618 0.4664 N 0 0 0 0 0 0 -2.5721 7.1550 0.4461 C 0 0 2 0 0 0 -1.8593 7.9434 0.1984 H 0 0 0 0 0 0 -3.1997 7.4055 1.8319 C 0 0 0 0 0 0 -1.8926 7.4755 3.0955 S 0 0 0 0 0 0 -2.8937 7.8270 4.5662 C 0 0 0 0 0 0 -1.9935 7.9812 5.7769 C 0 0 0 0 0 0 -2.0419 7.0404 6.8270 C 0 0 0 0 0 0 -1.2025 7.1860 7.9486 C 0 0 0 0 0 0 -0.3127 8.2746 8.0268 C 0 0 0 0 0 0 -0.2614 9.2167 6.9814 C 0 0 0 0 0 0 -1.1000 9.0703 5.8593 C 0 0 0 0 0 0 -3.7137 7.1321 -0.5845 C 0 0 0 0 0 0 -4.2960 6.1117 -0.9593 O 0 0 0 0 0 0 -4.0249 8.3770 -0.9692 O 0 0 0 0 0 0 -5.0425 8.5632 -1.9368 C 0 0 0 0 0 0 0.6368 3.9007 1.3483 S 0 0 0 0 0 0 -0.5610 3.9532 2.6705 C 0 0 0 0 0 0 -0.0434 4.1060 3.8826 N 0 0 0 0 0 0 0.4970 4.5176 6.0871 H 0 0 0 0 0 0 -0.9064 4.1104 4.9003 C 0 0 0 0 0 0 -0.4107 4.2632 6.1532 O 0 0 0 0 0 0 -2.2830 3.9408 4.7092 C 0 0 0 0 0 0 -2.6986 3.7805 3.3888 C 0 0 0 0 0 0 -1.8474 3.7789 2.3625 N 0 0 0 0 0 0 -3.9862 3.6465 3.0722 N 0 0 0 0 0 0 1.4048 1.8361 -0.5716 H 0 0 0 0 0 0 -0.1254 1.5161 -1.3873 H 0 0 0 0 0 0 1.3253 1.8506 -2.3274 H 0 0 0 0 0 0 -0.0985 3.8606 -2.3165 H 0 0 0 0 0 0 1.3815 4.1963 -1.4625 H 0 0 0 0 0 0 -2.2082 5.1725 1.1475 H 0 0 0 0 0 0 -3.7410 8.3528 1.8392 H 0 0 0 0 0 0 -3.9130 6.6209 2.0912 H 0 0 0 0 0 0 -3.4603 8.7465 4.4168 H 0 0 0 0 0 0 -3.6106 7.0195 4.7195 H 0 0 0 0 0 0 -2.7137 6.1964 6.7746 H 0 0 0 0 0 0 -1.2384 6.4582 8.7462 H 0 0 0 0 0 0 0.3328 8.3850 8.8860 H 0 0 0 0 0 0 0.4244 10.0496 7.0371 H 0 0 0 0 0 0 -1.0499 9.7904 5.0550 H 0 0 0 0 0 0 -4.7872 8.0586 -2.8697 H 0 0 0 0 0 0 -5.9959 8.1719 -1.5795 H 0 0 0 0 0 0 -5.1664 9.6253 -2.1470 H 0 0 0 0 0 0 -2.9628 3.9460 5.5468 H 0 0 0 0 0 0 -4.2012 3.3189 2.1420 H 0 0 0 0 0 0 -4.6410 3.3759 3.7890 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 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 10 40 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 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 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 31 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 51 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02877078 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > -179.308 > 0.000105172 > 1 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > 3_R_23_5_2_4 > 8_S_7_10_19_9 > ZINC02877078-230 $$$$ ZINC02879212 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.0390 0.8649 -0.2158 C 0 0 0 0 0 0 -1.1853 1.5572 -0.1509 C 0 0 0 0 0 0 -1.1974 2.9626 -0.0634 C 0 0 0 0 0 0 0.0167 3.6822 -0.0407 C 0 0 0 0 0 0 1.2421 2.9848 -0.1096 C 0 0 0 0 0 0 1.2520 1.5794 -0.1970 C 0 0 0 0 0 0 0.0042 5.1970 0.0663 C 0 0 0 0 0 0 -0.1024 5.9757 -1.5961 S 0 0 0 0 0 0 1.1293 5.6912 -2.3438 O 0 0 0 0 0 0 -1.4079 5.6649 -2.1930 O 0 0 0 0 0 0 -0.0985 7.7515 -1.2186 C 0 0 0 0 0 0 -0.1847 8.5449 -2.5279 C 0 0 0 0 0 0 -0.1847 10.0506 -2.2869 C 0 0 0 0 0 0 -0.1227 10.4993 -1.1439 O 0 0 0 0 0 0 -0.2544 10.8339 -3.3673 N 0 0 0 0 0 0 -0.2638 12.2903 -3.3057 C 0 0 0 0 0 0 -0.3550 12.9031 -4.7105 C 0 0 0 0 0 0 -0.3659 14.4194 -4.6698 C 0 0 0 0 0 0 -1.5907 15.1156 -4.5702 C 0 0 0 0 0 0 -1.6016 16.5244 -4.5256 C 0 0 0 0 0 0 -0.3852 17.2319 -4.5766 C 0 0 0 0 0 0 0.8395 16.5458 -4.6793 C 0 0 0 0 0 0 0.8492 15.1372 -4.7236 C 0 0 0 0 0 0 -0.3846 19.0222 -4.5420 S 0 0 0 0 0 0 -1.7548 19.4990 -4.7701 O 0 0 0 0 0 0 0.4090 19.4906 -3.3992 O 0 0 0 0 0 0 0.4907 19.4267 -5.9412 N 0 0 0 0 0 0 0.0473 -0.2130 -0.2877 H 0 0 0 0 0 0 -2.1167 1.0104 -0.1749 H 0 0 0 0 0 0 -2.1447 3.4820 -0.0275 H 0 0 0 0 0 0 2.1807 3.5205 -0.1086 H 0 0 0 0 0 0 2.1915 1.0494 -0.2560 H 0 0 0 0 0 0 -0.8512 5.5282 0.6511 H 0 0 0 0 0 0 0.9121 5.5523 0.5489 H 0 0 0 0 0 0 -0.9481 7.9756 -0.5760 H 0 0 0 0 0 0 0.8167 7.9939 -0.6812 H 0 0 0 0 0 0 0.6575 8.2866 -3.1714 H 0 0 0 0 0 0 -1.0927 8.2698 -3.0664 H 0 0 0 0 0 0 -0.3027 10.3940 -4.2734 H 0 0 0 0 0 0 -1.1074 12.6205 -2.6962 H 0 0 0 0 0 0 0.6416 12.6361 -2.8028 H 0 0 0 0 0 0 0.4859 12.5724 -5.3220 H 0 0 0 0 0 0 -1.2582 12.5571 -5.2154 H 0 0 0 0 0 0 -2.5256 14.5750 -4.5245 H 0 0 0 0 0 0 -2.5338 17.0655 -4.4490 H 0 0 0 0 0 0 1.7606 17.1096 -4.7184 H 0 0 0 0 0 0 1.7922 14.6138 -4.7956 H 0 0 0 0 0 0 -0.1071 19.2756 -6.7502 H 0 0 0 0 0 0 0.7572 20.4063 -5.8714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 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 35 1 0 0 0 11 36 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 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 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 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02879212 > -76.2385 > 0.000106627 > 1 > ZINC02879212-231 $$$$ ZINC02929230 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1638 7.3911 -2.2111 C 0 0 0 0 0 0 -2.1376 5.8574 -2.2028 C 0 0 1 0 0 0 -3.0422 5.5014 -2.7009 H 0 0 0 0 0 0 -0.9308 5.3236 -2.9699 C 0 0 0 0 0 0 0.3543 5.3371 -2.3808 C 0 0 0 0 0 0 1.4709 4.8646 -3.0965 C 0 0 0 0 0 0 1.3107 4.3800 -4.4082 C 0 0 0 0 0 0 0.0328 4.3587 -4.9995 C 0 0 0 0 0 0 -1.0846 4.8305 -4.2828 C 0 0 0 0 0 0 -2.1795 5.3699 -0.8299 N 0 0 0 0 0 0 -2.3391 4.0876 -0.4813 C 0 0 0 0 0 0 -2.7216 3.2136 -1.2555 O 0 0 0 0 0 0 -1.9649 3.7340 0.9527 C 0 0 0 0 0 0 -0.5568 3.3549 0.9767 N 0 0 0 0 0 0 -0.0397 2.1341 0.5504 C 0 0 0 0 0 0 -0.6752 0.9938 0.0274 C 0 0 0 0 0 0 0.1520 -0.0957 -0.3291 C 0 0 0 0 0 0 1.5577 -0.0096 -0.1634 C 0 0 0 0 0 0 2.1703 1.1480 0.3697 C 0 0 0 0 0 0 1.3269 2.2129 0.7247 C 0 0 0 0 0 0 1.6456 3.4306 1.2494 O 0 0 0 0 0 0 0.4949 4.1546 1.4129 C 0 0 0 0 0 0 0.4272 5.3097 1.8253 O 0 0 0 0 0 0 2.5757 -1.3868 -0.6713 S 0 0 0 0 0 0 3.9858 -1.0686 -0.4055 O 0 0 0 0 0 0 1.9592 -2.6157 -0.1550 O 0 0 0 0 0 0 2.3598 -1.4135 -2.3747 N 0 0 2 0 0 0 2.9124 -0.3537 -3.2210 C 0 0 0 0 0 0 1.8773 0.7633 -3.4710 C 0 0 0 0 0 0 1.7568 0.8965 -4.9912 C 0 0 0 0 0 0 2.1484 -0.4750 -5.5329 C 0 0 0 0 0 0 3.2714 -0.9268 -4.6012 C 0 0 0 0 0 0 -1.2801 7.8106 -1.7292 H 0 0 0 0 0 0 -2.1905 7.7701 -3.2334 H 0 0 0 0 0 0 -3.0445 7.7760 -1.6964 H 0 0 0 0 0 0 0.4886 5.7188 -1.3792 H 0 0 0 0 0 0 2.4510 4.8829 -2.6420 H 0 0 0 0 0 0 2.1683 4.0264 -4.9613 H 0 0 0 0 0 0 -0.0908 3.9835 -6.0050 H 0 0 0 0 0 0 -2.0611 4.8112 -4.7446 H 0 0 0 0 0 0 -1.8579 6.0016 -0.1127 H 0 0 0 0 0 0 -2.5813 2.9031 1.2971 H 0 0 0 0 0 0 -2.1602 4.5729 1.6227 H 0 0 0 0 0 0 -1.7469 0.9535 -0.1091 H 0 0 0 0 0 0 -0.2797 -0.9984 -0.7365 H 0 0 0 0 0 0 3.2419 1.2061 0.4924 H 0 0 0 0 0 0 1.4370 -1.7485 -2.6417 H 0 0 0 0 0 0 3.8137 0.0454 -2.7510 H 0 0 0 0 0 0 0.9009 0.5039 -3.0605 H 0 0 0 0 0 0 2.1735 1.7072 -3.0107 H 0 0 0 0 0 0 2.4657 1.6426 -5.3518 H 0 0 0 0 0 0 0.7601 1.2078 -5.3067 H 0 0 0 0 0 0 2.4571 -0.4435 -6.5784 H 0 0 0 0 0 0 1.3039 -1.1611 -5.4545 H 0 0 0 0 0 0 4.2129 -0.4890 -4.9370 H 0 0 0 0 0 0 3.4085 -2.0096 -4.6025 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 10 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 38 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 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 22 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 24 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 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 47 1 0 0 0 28 32 1 0 0 0 28 29 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 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 M END > ZINC02929230 > 2_S_10_4_1_3 > -27.0375 > 8.55242e-05 > 1 > 2_S_10_4_1_3 > 27_S_24_28_47 > 2_S_10_4_1_3 > 27_S_24_28_47 > ZINC02929230-232 $$$$ ZINC02932876 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.0374 5.0876 -14.4093 C 0 0 0 0 0 0 -2.0382 4.3184 -15.0352 C 0 0 0 0 0 0 -2.3896 3.0578 -14.5130 C 0 0 0 0 0 0 -1.7392 2.5658 -13.3633 C 0 0 0 0 0 0 -0.7376 3.3332 -12.7351 C 0 0 0 0 0 0 -0.3868 4.5965 -13.2598 C 0 0 0 0 0 0 -0.0688 2.7804 -11.5156 C 0 0 0 0 0 0 0.8073 3.4167 -10.9272 O 0 0 0 0 0 0 -0.4949 1.5580 -11.1213 N 0 0 0 0 0 0 -1.5217 0.8580 -11.8255 N 0 0 0 0 0 0 -2.1016 1.2999 -12.8498 N 0 0 0 0 0 0 0.0466 0.8741 -9.9481 C 0 0 0 0 0 0 -0.7402 1.2345 -8.6761 C 0 0 0 0 0 0 -0.1896 0.5370 -7.4240 C 0 0 0 0 0 0 -0.9875 0.8890 -6.1589 C 0 0 0 0 0 0 -0.4255 0.2134 -4.8951 C 0 0 0 0 0 0 -1.2172 0.5780 -3.6377 C 0 0 0 0 0 0 -2.4447 0.5921 -3.6579 O 0 0 0 0 0 0 -0.5134 0.8715 -2.5389 N 0 0 0 0 0 0 -1.1258 1.2382 -1.2679 C 0 0 0 0 0 0 -0.0586 1.5630 -0.2132 C 0 0 0 0 0 0 -0.6725 1.9463 1.1199 C 0 0 0 0 0 0 -0.9977 3.2944 1.3871 C 0 0 0 0 0 0 -1.5729 3.6515 2.6234 C 0 0 0 0 0 0 -1.8248 2.6562 3.5871 C 0 0 0 0 0 0 -1.5014 1.3107 3.3298 C 0 0 0 0 0 0 -0.9266 0.9549 2.0932 C 0 0 0 0 0 0 -2.5338 3.0972 5.1712 S 0 0 0 0 0 0 -2.4796 4.5570 5.3230 O 0 0 0 0 0 0 -3.7817 2.3517 5.3760 O 0 0 0 0 0 0 -1.4058 2.4704 6.2768 N 0 0 0 0 0 0 -0.7683 6.0546 -14.8096 H 0 0 0 0 0 0 -2.5370 4.6956 -15.9163 H 0 0 0 0 0 0 -3.1578 2.4704 -14.9949 H 0 0 0 0 0 0 0.3806 5.1879 -12.7797 H 0 0 0 0 0 0 1.1024 1.1212 -9.8205 H 0 0 0 0 0 0 0.0122 -0.2036 -10.1140 H 0 0 0 0 0 0 -1.7897 0.9682 -8.8102 H 0 0 0 0 0 0 -0.7137 2.3153 -8.5274 H 0 0 0 0 0 0 0.8558 0.8168 -7.2855 H 0 0 0 0 0 0 -0.2045 -0.5437 -7.5728 H 0 0 0 0 0 0 -2.0303 0.5963 -6.2957 H 0 0 0 0 0 0 -0.9931 1.9711 -6.0181 H 0 0 0 0 0 0 0.6219 0.4875 -4.7661 H 0 0 0 0 0 0 -0.4573 -0.8707 -5.0083 H 0 0 0 0 0 0 0.4921 0.8417 -2.5940 H 0 0 0 0 0 0 -1.7591 0.4181 -0.9240 H 0 0 0 0 0 0 -1.7806 2.0991 -1.4175 H 0 0 0 0 0 0 0.5992 0.7052 -0.0660 H 0 0 0 0 0 0 0.5748 2.3817 -0.5581 H 0 0 0 0 0 0 -0.8116 4.0593 0.6464 H 0 0 0 0 0 0 -1.8254 4.6804 2.8362 H 0 0 0 0 0 0 -1.7030 0.5641 4.0845 H 0 0 0 0 0 0 -0.6864 -0.0803 1.8964 H 0 0 0 0 0 0 -0.5901 3.0781 6.2839 H 0 0 0 0 0 0 -1.8452 2.4505 7.1943 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 11 1 0 0 0 4 5 2 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 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 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 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 2 0 0 0 17 19 1 0 0 0 19 20 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 49 1 0 0 0 21 50 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 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02932876 > -9.01219 > 7.8589e-05 > 1 > ZINC02932876-233 $$$$ ZINC02939218 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.7699 -2.2518 -4.2965 C 0 0 0 0 0 0 7.1432 -1.0342 -4.6777 O 0 0 0 0 0 0 7.3408 0.0734 -3.8870 C 0 0 0 0 0 0 6.9438 1.3154 -4.4246 C 0 0 0 0 0 0 7.0974 2.5031 -3.6834 C 0 0 0 0 0 0 7.6360 2.4448 -2.3850 C 0 0 0 0 0 0 8.0508 1.2161 -1.8371 C 0 0 0 0 0 0 7.9033 0.0311 -2.5859 C 0 0 0 0 0 0 7.7606 3.9417 -1.4093 S 0 0 0 0 0 0 7.8575 5.0880 -2.3206 O 0 0 0 0 0 0 8.7392 3.7211 -0.3378 O 0 0 0 0 0 0 6.2060 4.0461 -0.6444 N 0 0 0 0 0 0 5.8906 3.1836 0.5071 C 0 0 0 0 0 0 4.9510 2.0391 0.0847 C 0 0 0 0 0 0 4.1108 3.3859 -1.7902 C 0 0 0 0 0 0 5.0406 4.5471 -1.3947 C 0 0 0 0 0 0 2.6828 1.5755 -0.8538 C 0 0 0 0 0 0 1.3494 2.1923 -0.4441 C 0 0 0 0 0 0 1.3965 3.2775 0.1340 O 0 0 0 0 0 0 0.2321 1.5033 -0.7294 N 0 0 0 0 0 0 -1.1239 1.8513 -0.4758 C 0 0 0 0 0 0 -1.5644 3.1625 -0.1692 C 0 0 0 0 0 0 -2.9336 3.4238 0.0397 C 0 0 0 0 0 0 -3.8842 2.3827 -0.0517 C 0 0 0 0 0 0 -3.4457 1.0827 -0.3762 C 0 0 0 0 0 0 -2.0789 0.8184 -0.5845 C 0 0 0 0 0 0 -5.3506 2.6454 0.1332 C 0 0 0 0 0 0 -6.2016 1.9975 -0.4619 O 0 0 0 0 0 0 -5.6784 3.5678 1.0283 N 0 0 0 0 0 0 8.8458 -2.1254 -4.1659 H 0 0 0 0 0 0 7.3390 -2.6519 -3.3781 H 0 0 0 0 0 0 7.6196 -2.9945 -5.0802 H 0 0 0 0 0 0 6.5355 1.3534 -5.4253 H 0 0 0 0 0 0 6.8125 3.4559 -4.1070 H 0 0 0 0 0 0 8.4896 1.1887 -0.8495 H 0 0 0 0 0 0 8.2337 -0.8982 -2.1453 H 0 0 0 0 0 0 5.4306 3.7943 1.2862 H 0 0 0 0 0 0 6.8079 2.7851 0.9452 H 0 0 0 0 0 0 4.6559 1.4789 0.9738 H 0 0 0 0 0 0 5.4677 1.3374 -0.5717 H 0 0 0 0 0 0 4.5833 2.7511 -2.5403 H 0 0 0 0 0 0 3.2089 3.7940 -2.2506 H 0 0 0 0 0 0 4.5093 5.2715 -0.7744 H 0 0 0 0 0 0 5.3655 5.0972 -2.2801 H 0 0 0 0 0 0 2.8321 0.6792 -0.2494 H 0 0 0 0 0 0 2.6644 1.2637 -1.8997 H 0 0 0 0 0 0 0.3467 0.5936 -1.1512 H 0 0 0 0 0 0 -0.8811 3.9951 -0.1048 H 0 0 0 0 0 0 -3.2499 4.4355 0.2484 H 0 0 0 0 0 0 -4.1697 0.2842 -0.4705 H 0 0 0 0 0 0 -1.7836 -0.1911 -0.8314 H 0 0 0 0 0 0 -4.9671 4.0414 1.5570 H 0 0 0 0 0 0 -6.6597 3.7347 1.1863 H 0 0 0 0 0 0 3.7484 2.5770 -0.5987 N 0 3 0 0 0 0 3.2798 3.2165 0.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 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 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 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 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 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 27 1 0 0 0 25 26 1 0 0 0 25 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 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02939218 > -37.0769 > 9.62553e-05 > 1 > ZINC02939218-234 $$$$ ZINC02939761 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.6426 -1.5456 -5.2092 C 0 0 0 0 0 0 7.2813 -0.8873 -4.9406 C 0 0 0 0 0 0 6.2690 -1.8906 -4.3681 C 0 0 0 0 0 0 7.4219 0.3381 -4.0463 C 0 0 0 0 0 0 7.0856 1.6165 -4.5445 C 0 0 0 0 0 0 7.2338 2.7569 -3.7306 C 0 0 0 0 0 0 7.7125 2.6151 -2.4141 C 0 0 0 0 0 0 8.0670 1.3484 -1.9125 C 0 0 0 0 0 0 7.9168 0.2100 -2.7285 C 0 0 0 0 0 0 7.8408 4.0548 -1.3569 S 0 0 0 0 0 0 7.9302 5.2514 -2.2023 O 0 0 0 0 0 0 8.8255 3.7779 -0.3041 O 0 0 0 0 0 0 6.2900 4.1140 -0.5797 N 0 0 0 0 0 0 5.9889 3.2027 0.5381 C 0 0 0 0 0 0 5.0710 2.0567 0.0736 C 0 0 0 0 0 0 4.2173 3.4518 -1.7591 C 0 0 0 0 0 0 5.1164 4.6186 -1.3134 C 0 0 0 0 0 0 2.8199 1.5813 -0.8972 C 0 0 0 0 0 0 1.4687 2.1609 -0.4915 C 0 0 0 0 0 0 1.4851 3.2322 0.1134 O 0 0 0 0 0 0 0.3699 1.4563 -0.8090 N 0 0 0 0 0 0 -0.9964 1.7710 -0.5676 C 0 0 0 0 0 0 -1.4679 3.0658 -0.2382 C 0 0 0 0 0 0 -2.8450 3.2947 -0.0439 C 0 0 0 0 0 0 -3.7727 2.2370 -0.1727 C 0 0 0 0 0 0 -3.3031 0.9538 -0.5197 C 0 0 0 0 0 0 -1.9283 0.7218 -0.7135 C 0 0 0 0 0 0 -5.2467 2.4660 -0.0039 C 0 0 0 0 0 0 -6.0755 1.8156 -0.6268 O 0 0 0 0 0 0 -5.6062 3.3603 0.9075 N 0 0 0 0 0 0 8.5443 -2.3853 -5.8981 H 0 0 0 0 0 0 9.3383 -0.8361 -5.6591 H 0 0 0 0 0 0 9.1014 -1.9238 -4.2955 H 0 0 0 0 0 0 6.8940 -0.5556 -5.9057 H 0 0 0 0 0 0 5.2915 -1.4283 -4.2315 H 0 0 0 0 0 0 6.1377 -2.7377 -5.0426 H 0 0 0 0 0 0 6.5919 -2.2878 -3.4055 H 0 0 0 0 0 0 6.7330 1.7304 -5.5606 H 0 0 0 0 0 0 6.9960 3.7395 -4.1138 H 0 0 0 0 0 0 8.4646 1.2579 -0.9113 H 0 0 0 0 0 0 8.2037 -0.7607 -2.3484 H 0 0 0 0 0 0 5.5163 3.7756 1.3380 H 0 0 0 0 0 0 6.9125 2.8056 0.9640 H 0 0 0 0 0 0 4.7812 1.4634 0.9428 H 0 0 0 0 0 0 5.6012 1.3841 -0.6016 H 0 0 0 0 0 0 4.7117 2.8542 -2.5257 H 0 0 0 0 0 0 3.3108 3.8555 -2.2142 H 0 0 0 0 0 0 4.5660 5.3049 -0.6671 H 0 0 0 0 0 0 5.4324 5.2106 -2.1746 H 0 0 0 0 0 0 2.9776 0.6721 -0.3146 H 0 0 0 0 0 0 2.8237 1.2976 -1.9512 H 0 0 0 0 0 0 0.5092 0.5591 -1.2494 H 0 0 0 0 0 0 -0.8026 3.9102 -0.1450 H 0 0 0 0 0 0 -3.1849 4.2948 0.1828 H 0 0 0 0 0 0 -4.0093 0.1433 -0.6425 H 0 0 0 0 0 0 -1.6090 -0.2757 -0.9784 H 0 0 0 0 0 0 -4.9123 3.8351 1.4578 H 0 0 0 0 0 0 -6.5927 3.5038 1.0546 H 0 0 0 0 0 0 3.8627 2.5947 -0.5991 N 0 3 0 0 0 0 3.3780 3.2029 0.0592 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 34 1 0 0 0 3 35 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 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 17 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 44 1 0 0 0 15 45 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 59 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 18 59 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 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 2 0 0 0 28 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02939761 > -41.4618 > 0.000110617 > 1 > ZINC02939761-235 $$$$ ZINC02940728 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.3450 4.2953 0.3843 C 0 0 0 0 0 0 1.1472 3.5353 0.3139 O 0 0 0 0 0 0 1.2491 2.1643 0.2383 C 0 0 0 0 0 0 0.0395 1.4400 0.1894 C 0 0 0 0 0 0 0.0436 0.0332 0.1107 C 0 0 0 0 0 0 1.2695 -0.6564 0.0885 C 0 0 0 0 0 0 2.4867 0.0487 0.1256 C 0 0 0 0 0 0 2.4783 1.4562 0.2049 C 0 0 0 0 0 0 1.2819 -2.4398 -0.0638 S 0 0 0 0 0 0 2.5570 -2.9503 0.4593 O 0 0 0 0 0 0 0.0149 -2.9691 0.4602 O 0 0 0 0 0 0 1.2834 -2.7424 -1.8537 C 0 0 0 0 0 0 1.2930 -4.2525 -2.1174 C 0 0 0 0 0 0 1.2876 -4.5771 -3.6077 C 0 0 0 0 0 0 1.3401 -3.6775 -4.4439 O 0 0 0 0 0 0 1.2225 -5.8694 -3.9418 N 0 0 0 0 0 0 1.2079 -6.3442 -5.3200 C 0 0 0 0 0 0 1.1158 -7.8758 -5.3765 C 0 0 0 0 0 0 1.1001 -8.3925 -6.8025 C 0 0 0 0 0 0 -0.1266 -8.5501 -7.4844 C 0 0 0 0 0 0 -0.1421 -9.0244 -8.8117 C 0 0 0 0 0 0 1.0719 -9.3355 -9.4538 C 0 0 0 0 0 0 2.2985 -9.1843 -8.7803 C 0 0 0 0 0 0 2.3127 -8.7098 -7.4534 C 0 0 0 0 0 0 1.0669 -9.9594 -11.1322 S 0 0 0 0 0 0 -0.3060 -10.3385 -11.4908 O 0 0 0 0 0 0 1.8648 -9.0729 -11.9880 O 0 0 0 0 0 0 1.9337 -11.4147 -10.9966 N 0 0 0 0 0 0 2.9587 4.1558 -0.5066 H 0 0 0 0 0 0 2.0955 5.3543 0.4492 H 0 0 0 0 0 0 2.9282 4.0397 1.2700 H 0 0 0 0 0 0 -0.9004 1.9725 0.2133 H 0 0 0 0 0 0 -0.8840 -0.5200 0.0738 H 0 0 0 0 0 0 3.4197 -0.4958 0.0994 H 0 0 0 0 0 0 3.4277 1.9683 0.2383 H 0 0 0 0 0 0 0.3995 -2.2729 -2.2822 H 0 0 0 0 0 0 2.1615 -2.2622 -2.2824 H 0 0 0 0 0 0 2.1755 -4.7008 -1.6591 H 0 0 0 0 0 0 0.4222 -4.7124 -1.6483 H 0 0 0 0 0 0 1.1813 -6.5517 -3.2006 H 0 0 0 0 0 0 0.3626 -5.8971 -5.8470 H 0 0 0 0 0 0 2.1116 -6.0026 -5.8286 H 0 0 0 0 0 0 1.9580 -8.3243 -4.8476 H 0 0 0 0 0 0 0.2139 -8.2186 -4.8670 H 0 0 0 0 0 0 -1.0596 -8.3060 -6.9962 H 0 0 0 0 0 0 -1.0759 -9.1477 -9.3413 H 0 0 0 0 0 0 3.2177 -9.4304 -9.2926 H 0 0 0 0 0 0 3.2572 -8.5884 -6.9419 H 0 0 0 0 0 0 1.3324 -12.1083 -10.5583 H 0 0 0 0 0 0 2.1970 -11.7106 -11.9338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 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 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02940728 > -65.3127 > 0.000124277 > 1 > ZINC02940728-236 $$$$ ZINC02952188 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.4436 -0.9195 0.1105 C 0 0 0 0 0 0 0.1779 -0.3260 0.2939 C 0 0 0 0 0 0 0.0574 1.0759 0.3685 C 0 0 0 0 0 0 1.2123 1.8758 0.2583 C 0 0 0 0 0 0 2.4763 1.2935 0.0756 C 0 0 0 0 0 0 2.5939 -0.1116 0.0010 C 0 0 0 0 0 0 3.6687 2.2018 -0.0363 C 0 0 0 0 0 0 4.7900 1.7098 -0.2010 O 0 0 0 0 0 0 3.4380 3.5450 0.0536 N 0 0 0 0 0 0 2.1984 4.1021 0.2282 C 0 0 0 0 0 0 2.0061 5.3142 0.3010 O 0 0 0 0 0 0 1.1394 3.2781 0.3267 N 0 0 0 0 0 0 0.2379 3.7135 0.4510 H 0 0 0 0 0 0 4.5996 4.4556 -0.0619 C 0 0 0 0 0 0 4.8830 4.8394 -1.5282 C 0 0 0 0 0 0 6.0890 5.7847 -1.6682 C 0 0 0 0 0 0 6.4252 6.1143 -3.1247 C 0 0 0 0 0 0 5.5766 6.0143 -4.0070 O 0 0 0 0 0 0 7.6772 6.5111 -3.3765 N 0 0 0 0 0 0 8.1570 6.8578 -4.7085 C 0 0 0 0 0 0 9.6395 7.2553 -4.6757 C 0 0 0 0 0 0 10.1628 7.6199 -6.0519 C 0 0 0 0 0 0 10.7164 6.6229 -6.8851 C 0 0 0 0 0 0 11.1987 6.9594 -8.1661 C 0 0 0 0 0 0 11.1211 8.2932 -8.6108 C 0 0 0 0 0 0 10.5730 9.2933 -7.7858 C 0 0 0 0 0 0 10.0909 8.9555 -6.5053 C 0 0 0 0 0 0 11.7518 8.7402 -10.2260 S 0 0 0 0 0 0 12.5596 7.6274 -10.7421 O 0 0 0 0 0 0 10.6767 9.3409 -11.0249 O 0 0 0 0 0 0 12.8490 9.9882 -9.8707 N 0 0 0 0 0 0 1.5328 -1.9953 0.0526 H 0 0 0 0 0 0 -0.7019 -0.9479 0.3766 H 0 0 0 0 0 0 -0.9164 1.5229 0.5084 H 0 0 0 0 0 0 3.5638 -0.5682 -0.1411 H 0 0 0 0 0 0 4.4475 5.3606 0.5296 H 0 0 0 0 0 0 5.4905 4.0034 0.3783 H 0 0 0 0 0 0 5.0625 3.9391 -2.1187 H 0 0 0 0 0 0 4.0006 5.3166 -1.9593 H 0 0 0 0 0 0 5.8898 6.7193 -1.1430 H 0 0 0 0 0 0 6.9613 5.3314 -1.1965 H 0 0 0 0 0 0 8.3221 6.5705 -2.6048 H 0 0 0 0 0 0 8.0101 6.0073 -5.3772 H 0 0 0 0 0 0 7.5553 7.6776 -5.1059 H 0 0 0 0 0 0 9.7874 8.1033 -4.0054 H 0 0 0 0 0 0 10.2399 6.4372 -4.2750 H 0 0 0 0 0 0 10.7708 5.5971 -6.5488 H 0 0 0 0 0 0 11.6236 6.2031 -8.8104 H 0 0 0 0 0 0 10.5243 10.3104 -8.1475 H 0 0 0 0 0 0 9.6640 9.7247 -5.8773 H 0 0 0 0 0 0 13.6884 9.5750 -9.4715 H 0 0 0 0 0 0 13.0660 10.4707 -10.7398 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 12 1 0 0 0 4 5 2 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 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 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 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 > ZINC02952188 > -30.3368 > 0.00012086 > 1 > ZINC02952188-237 $$$$ ZINC02952339 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3750 -0.9296 -0.6755 C 0 0 0 0 0 0 0.1450 -0.3421 -0.3153 C 0 0 0 0 0 0 0.0873 1.0213 0.0354 C 0 0 0 0 0 0 1.2690 1.7889 0.0224 C 0 0 0 0 0 0 2.4979 1.2125 -0.3348 C 0 0 0 0 0 0 2.5525 -0.1540 -0.6861 C 0 0 0 0 0 0 3.7216 2.0854 -0.3302 C 0 0 0 0 0 0 4.8090 1.6018 -0.6616 O 0 0 0 0 0 0 3.5543 3.3887 0.0423 N 0 0 0 0 0 0 2.3469 3.9436 0.3765 C 0 0 0 0 0 0 2.2066 5.1262 0.6807 O 0 0 0 0 0 0 1.2588 3.1524 0.3645 N 0 0 0 0 0 0 0.3830 3.5847 0.6176 H 0 0 0 0 0 0 4.7522 4.2584 0.0762 C 0 0 0 0 0 0 5.0116 4.9410 -1.2810 C 0 0 0 0 0 0 6.2615 5.8329 -1.2531 C 0 0 0 0 0 0 6.5358 6.5121 -2.6070 C 0 0 0 0 0 0 7.8166 7.3498 -2.5982 C 0 0 0 0 0 0 8.1419 7.9862 -1.5997 O 0 0 0 0 0 0 8.5468 7.3509 -3.7187 N 0 0 0 0 0 0 9.7912 8.0958 -3.8653 C 0 0 0 0 0 0 10.4093 7.8714 -5.2525 C 0 0 0 0 0 0 11.7067 8.6370 -5.4297 C 0 0 0 0 0 0 11.6885 9.9488 -5.9525 C 0 0 0 0 0 0 12.8936 10.6616 -6.1131 C 0 0 0 0 0 0 14.1128 10.0619 -5.7457 C 0 0 0 0 0 0 14.1406 8.7536 -5.2254 C 0 0 0 0 0 0 12.9346 8.0417 -5.0655 C 0 0 0 0 0 0 15.6388 10.9697 -5.9774 S 0 0 0 0 0 0 15.5858 12.2234 -5.2156 O 0 0 0 0 0 0 16.7671 10.0390 -5.8435 O 0 0 0 0 0 0 15.5780 11.3966 -7.6211 N 0 0 0 0 0 0 1.4162 -1.9760 -0.9438 H 0 0 0 0 0 0 -0.7556 -0.9393 -0.3078 H 0 0 0 0 0 0 -0.8594 1.4639 0.3106 H 0 0 0 0 0 0 3.4951 -0.6062 -0.9625 H 0 0 0 0 0 0 4.6600 5.0184 0.8548 H 0 0 0 0 0 0 5.6350 3.6889 0.3738 H 0 0 0 0 0 0 5.1275 4.1827 -2.0569 H 0 0 0 0 0 0 4.1456 5.5436 -1.5599 H 0 0 0 0 0 0 6.1450 6.5954 -0.4806 H 0 0 0 0 0 0 7.1288 5.2374 -0.9634 H 0 0 0 0 0 0 6.6013 5.7545 -3.3883 H 0 0 0 0 0 0 5.7045 7.1673 -2.8685 H 0 0 0 0 0 0 8.2209 6.8050 -4.5000 H 0 0 0 0 0 0 9.5955 9.1582 -3.7067 H 0 0 0 0 0 0 10.4911 7.7857 -3.0868 H 0 0 0 0 0 0 10.6019 6.8093 -5.4114 H 0 0 0 0 0 0 9.7091 8.1776 -6.0310 H 0 0 0 0 0 0 10.7534 10.4153 -6.2289 H 0 0 0 0 0 0 12.8964 11.6663 -6.5109 H 0 0 0 0 0 0 15.0846 8.3062 -4.9492 H 0 0 0 0 0 0 12.9579 7.0402 -4.6596 H 0 0 0 0 0 0 15.7889 10.5707 -8.1761 H 0 0 0 0 0 0 16.2726 12.1226 -7.7814 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 12 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 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 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 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 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 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 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02952339 > -28.465 > 0.000116954 > 1 > ZINC02952339-238 $$$$ ZINC02959435 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2405 3.6649 -1.1551 C 0 0 0 0 0 0 -2.4458 4.3501 -0.9064 C 0 0 0 0 0 0 -3.5236 3.6904 -0.2782 C 0 0 0 0 0 0 -3.3927 2.3334 0.0794 C 0 0 0 0 0 0 -2.1875 1.6485 -0.1702 C 0 0 0 0 0 0 -1.0971 2.3100 -0.7753 C 0 0 0 0 0 0 0.1742 1.5571 -1.0442 C 0 0 0 0 0 0 0.1641 0.3510 -1.2795 O 0 0 0 0 0 0 1.2997 2.2730 -0.9419 N 0 0 0 0 0 0 2.6368 1.7221 -1.1108 C 0 0 0 0 0 0 3.6640 2.8417 -1.3282 C 0 0 0 0 0 0 5.0945 2.2994 -1.4817 C 0 0 0 0 0 0 6.0542 3.3763 -1.7103 N 0 0 0 0 0 0 6.5167 3.6942 -3.0512 C 0 0 0 0 0 0 7.3283 4.9897 -2.8951 C 0 0 0 0 0 0 7.5595 5.1586 -1.3879 C 0 0 0 0 0 0 6.6080 4.1511 -0.7708 C 0 0 0 0 0 0 6.3905 4.0874 0.4365 O 0 0 0 0 0 0 -4.6872 4.3272 -0.0514 N 0 0 0 0 0 0 -5.0414 5.4286 0.7063 C 0 0 0 0 0 0 -6.2470 5.8528 0.8271 N 0 0 0 0 0 0 -6.3175 7.0222 1.7004 C 0 0 2 0 0 0 -6.9425 6.7820 2.5627 H 0 0 0 0 0 0 -6.9666 8.2030 0.9642 C 0 0 0 0 0 0 -6.1924 9.6759 1.6714 S 0 0 0 0 0 0 -6.7631 9.9048 3.0042 O 0 0 0 0 0 0 -6.1052 10.7416 0.6662 O 0 0 0 0 0 0 -4.5828 8.8875 1.8813 C 0 0 0 0 0 0 -4.9052 7.4299 2.2404 C 0 0 2 0 0 0 -4.9043 7.3204 3.3259 H 0 0 0 0 0 0 -3.7111 6.2753 1.5546 S 0 0 0 0 0 0 -0.4356 4.1866 -1.6515 H 0 0 0 0 0 0 -2.5418 5.3845 -1.2047 H 0 0 0 0 0 0 -4.2087 1.8065 0.5531 H 0 0 0 0 0 0 -2.0954 0.6071 0.1063 H 0 0 0 0 0 0 1.2081 3.2396 -0.6741 H 0 0 0 0 0 0 2.8906 1.1374 -0.2249 H 0 0 0 0 0 0 2.6504 1.0342 -1.9590 H 0 0 0 0 0 0 3.3962 3.4163 -2.2163 H 0 0 0 0 0 0 3.6317 3.5346 -0.4855 H 0 0 0 0 0 0 5.3834 1.7450 -0.5866 H 0 0 0 0 0 0 5.1425 1.5917 -2.3103 H 0 0 0 0 0 0 7.1444 2.8808 -3.4186 H 0 0 0 0 0 0 5.6810 3.8199 -3.7410 H 0 0 0 0 0 0 6.7593 5.8377 -3.2791 H 0 0 0 0 0 0 8.2668 4.9475 -3.4491 H 0 0 0 0 0 0 7.3395 6.1689 -1.0423 H 0 0 0 0 0 0 8.5812 4.9048 -1.1048 H 0 0 0 0 0 0 -5.4681 3.7840 -0.3879 H 0 0 0 0 0 0 -6.7394 8.2029 -0.1004 H 0 0 0 0 0 0 -8.0448 8.2645 1.0987 H 0 0 0 0 0 0 -4.0202 9.4179 2.6467 H 0 0 0 0 0 0 -4.0655 8.9697 0.9274 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 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 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 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 49 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 50 1 0 0 0 24 51 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 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC02959435 > 22_R_21_29_24_23 > 29_R_31_28_22_30 > -35.71 > 7.92035e-05 > 1 > 22_R_21_29_24_23 > 29_R_31_28_22_30 > 22_R_21_29_24_23 > 29_R_31_28_22_30 > ZINC02959435-239 $$$$ ZINC02959464 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.4358 2.3326 -1.8146 C 0 0 0 0 0 0 6.1192 3.0495 -1.5552 C 0 0 0 0 0 0 6.0976 4.2642 -1.3822 O 0 0 0 0 0 0 5.0146 2.2972 -1.5278 N 0 0 0 0 0 0 3.6864 2.8419 -1.2909 C 0 0 0 0 0 0 2.6267 1.7353 -1.3316 C 0 0 0 0 0 0 1.3005 2.2838 -1.0977 N 0 0 0 0 0 0 0.1840 1.5488 -1.1013 C 0 0 0 0 0 0 0.1859 0.3324 -1.2744 O 0 0 0 0 0 0 -1.0840 2.2936 -0.7979 C 0 0 0 0 0 0 -1.2738 3.6255 -1.2347 C 0 0 0 0 0 0 -2.4760 4.3029 -0.9516 C 0 0 0 0 0 0 -3.5044 3.6582 -0.2318 C 0 0 0 0 0 0 -3.3283 2.3230 0.1835 C 0 0 0 0 0 0 -2.1263 1.6458 -0.1004 C 0 0 0 0 0 0 -4.6652 4.2868 0.0295 N 0 0 0 0 0 0 -4.9975 5.4175 0.7531 C 0 0 0 0 0 0 -6.2026 5.8254 0.9242 N 0 0 0 0 0 0 -6.2469 7.0344 1.7436 C 0 0 2 0 0 0 -6.8134 6.8242 2.6529 H 0 0 0 0 0 0 -6.9654 8.1651 0.9935 C 0 0 0 0 0 0 -6.1815 9.6852 1.5796 S 0 0 0 0 0 0 -6.6736 9.9678 2.9334 O 0 0 0 0 0 0 -6.1802 10.7019 0.5215 O 0 0 0 0 0 0 -4.5454 8.9381 1.7252 C 0 0 0 0 0 0 -4.8141 7.4953 2.1765 C 0 0 2 0 0 0 -4.7469 7.4427 3.2641 H 0 0 0 0 0 0 -3.6380 6.3287 1.4798 S 0 0 0 0 0 0 7.6281 1.5908 -1.0396 H 0 0 0 0 0 0 7.4177 1.8355 -2.7843 H 0 0 0 0 0 0 8.2609 3.0458 -1.8140 H 0 0 0 0 0 0 5.1051 1.3043 -1.6780 H 0 0 0 0 0 0 3.4735 3.6007 -2.0468 H 0 0 0 0 0 0 3.6762 3.3441 -0.3213 H 0 0 0 0 0 0 2.8367 0.9777 -0.5739 H 0 0 0 0 0 0 2.6384 1.2322 -2.3007 H 0 0 0 0 0 0 1.2114 3.2654 -0.8882 H 0 0 0 0 0 0 -0.5088 4.1354 -1.8017 H 0 0 0 0 0 0 -2.6081 5.3194 -1.2944 H 0 0 0 0 0 0 -4.1069 1.8075 0.7276 H 0 0 0 0 0 0 -2.0002 0.6209 0.2207 H 0 0 0 0 0 0 -5.4537 3.7165 -0.2375 H 0 0 0 0 0 0 -6.8040 8.1170 -0.0820 H 0 0 0 0 0 0 -8.0345 8.2130 1.1917 H 0 0 0 0 0 0 -3.9472 9.5171 2.4257 H 0 0 0 0 0 0 -4.0910 8.9808 0.7373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 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 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 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 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END > ZINC02959464 > 19_R_18_26_21_20 > 26_R_28_25_19_27 > -71.85 > 7.80652e-05 > 1 > 19_R_18_26_21_20 > 26_R_28_25_19_27 > 19_R_18_26_21_20 > 26_R_28_25_19_27 > ZINC02959464-240 $$$$ ZINC02968057 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.7375 8.9534 7.5807 C 0 0 0 0 0 0 4.1925 9.6466 6.3130 C 0 0 0 0 0 0 4.8173 10.9078 6.3802 C 0 0 0 0 0 0 5.2302 11.5507 5.1987 C 0 0 0 0 0 0 5.0231 10.9348 3.9496 C 0 0 0 0 0 0 4.4080 9.6671 3.8688 C 0 0 0 0 0 0 3.9836 9.0316 5.0612 C 0 0 0 0 0 0 4.2135 9.1189 2.5715 N 0 0 0 0 0 0 3.9944 7.8433 2.2114 C 0 0 0 0 0 0 3.9481 6.8928 2.9927 O 0 0 0 0 0 0 3.8147 7.6064 0.7082 C 0 0 0 0 0 0 3.7119 6.1700 0.4112 N 0 0 0 0 0 0 2.5296 5.5306 0.3085 C 0 0 0 0 0 0 1.4470 6.0931 0.4833 O 0 0 0 0 0 0 2.6864 4.1185 -0.0513 C 0 0 0 0 0 0 1.6384 3.2689 -0.1246 C 0 0 0 0 0 0 1.6330 1.8472 -0.5117 C 0 0 0 0 0 0 0.7019 0.9896 0.1087 C 0 0 0 0 0 0 0.6689 -0.3826 -0.2038 C 0 0 0 0 0 0 1.5645 -0.9307 -1.1415 C 0 0 0 0 0 0 2.5011 -0.0725 -1.7672 C 0 0 0 0 0 0 2.5337 1.3000 -1.4521 C 0 0 0 0 0 0 1.4627 -2.2820 -1.3873 O 0 0 0 0 0 0 2.3588 -2.8617 -2.3362 C 0 0 0 0 0 0 2.0738 -4.3607 -2.4524 C 0 0 0 0 0 0 2.7127 -5.0702 -3.2194 O 0 0 0 0 0 0 1.1087 -4.8623 -1.6907 N 0 0 0 0 0 0 4.4020 3.7825 -0.2956 S 0 0 0 0 0 0 4.7699 5.4331 0.0761 C 0 0 0 0 0 0 5.9217 5.8615 0.0059 O 0 0 0 0 0 0 2.6900 9.1811 7.7788 H 0 0 0 0 0 0 3.8423 7.8718 7.4881 H 0 0 0 0 0 0 4.3287 9.2754 8.4383 H 0 0 0 0 0 0 4.9791 11.3871 7.3351 H 0 0 0 0 0 0 5.7072 12.5184 5.2511 H 0 0 0 0 0 0 5.3491 11.4453 3.0555 H 0 0 0 0 0 0 3.4872 8.0730 5.0346 H 0 0 0 0 0 0 4.3004 9.7711 1.8100 H 0 0 0 0 0 0 4.6531 8.0544 0.1722 H 0 0 0 0 0 0 2.9239 8.1395 0.3720 H 0 0 0 0 0 0 0.6575 3.6781 0.0802 H 0 0 0 0 0 0 0.0065 1.3803 0.8378 H 0 0 0 0 0 0 -0.0515 -1.0225 0.2841 H 0 0 0 0 0 0 3.2065 -0.4394 -2.4970 H 0 0 0 0 0 0 3.2470 1.9263 -1.9645 H 0 0 0 0 0 0 2.2304 -2.4062 -3.3193 H 0 0 0 0 0 0 3.3953 -2.7284 -2.0227 H 0 0 0 0 0 0 0.6179 -4.2264 -1.0795 H 0 0 0 0 0 0 0.8975 -5.8445 -1.7436 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 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 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 29 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 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 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 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02968057 > -49.7711 > 8.43252e-05 > 1 > ZINC02968057-241 $$$$ ZINC02987967 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.8044 11.2509 7.7526 C 0 0 0 0 0 0 5.3080 10.6914 6.4355 C 0 0 0 0 0 0 4.6599 9.4411 6.3969 C 0 0 0 0 0 0 4.2014 8.9161 5.1734 C 0 0 0 0 0 0 4.3950 9.6345 3.9689 C 0 0 0 0 0 0 5.0364 10.8908 4.0175 C 0 0 0 0 0 0 5.4949 11.4150 5.2413 C 0 0 0 0 0 0 3.9430 9.1827 2.6988 N 0 0 0 0 0 0 3.6228 7.9398 2.3020 C 0 0 0 0 0 0 3.6967 6.9369 3.0123 O 0 0 0 0 0 0 3.1560 7.8139 0.8480 C 0 0 0 0 0 0 2.9525 6.4045 0.4815 N 0 0 0 0 0 0 1.7519 5.7972 0.5636 C 0 0 0 0 0 0 0.7404 6.3668 0.9778 O 0 0 0 0 0 0 1.7921 4.4113 0.0880 C 0 0 0 0 0 0 0.7220 3.5895 0.1598 C 0 0 0 0 0 0 0.5977 2.1992 -0.3123 C 0 0 0 0 0 0 -0.2266 1.3178 0.4162 C 0 0 0 0 0 0 -0.3624 -0.0279 0.0258 C 0 0 0 0 0 0 0.3217 -0.5251 -1.0996 C 0 0 0 0 0 0 1.1504 0.3573 -1.8344 C 0 0 0 0 0 0 1.2862 1.7031 -1.4413 C 0 0 0 0 0 0 0.1317 -1.8533 -1.4103 O 0 0 0 0 0 0 0.8129 -2.3811 -2.5490 C 0 0 0 0 0 0 0.4628 -3.8623 -2.7075 C 0 0 0 0 0 0 0.9212 -4.5275 -3.6280 O 0 0 0 0 0 0 -0.3558 -4.3984 -1.8099 N 0 0 0 0 0 0 3.4189 4.0605 -0.5002 S 0 0 0 0 0 0 3.9038 5.6730 -0.0969 C 0 0 0 0 0 0 5.0349 6.0830 -0.3568 O 0 0 0 0 0 0 6.8216 10.9095 7.9461 H 0 0 0 0 0 0 5.8038 12.3411 7.7392 H 0 0 0 0 0 0 5.1699 10.9249 8.5773 H 0 0 0 0 0 0 4.5082 8.8761 7.3052 H 0 0 0 0 0 0 3.6970 7.9616 5.1858 H 0 0 0 0 0 0 5.1915 11.4632 3.1149 H 0 0 0 0 0 0 5.9915 12.3744 5.2583 H 0 0 0 0 0 0 3.9014 9.8864 1.9806 H 0 0 0 0 0 0 3.8929 8.2826 0.1935 H 0 0 0 0 0 0 2.2357 8.3868 0.7229 H 0 0 0 0 0 0 -0.1888 4.0020 0.5742 H 0 0 0 0 0 0 -0.7587 1.6689 1.2888 H 0 0 0 0 0 0 -0.9979 -0.6869 0.5988 H 0 0 0 0 0 0 1.6929 0.0297 -2.7080 H 0 0 0 0 0 0 1.9098 2.3504 -2.0377 H 0 0 0 0 0 0 0.5156 -1.8545 -3.4572 H 0 0 0 0 0 0 1.8938 -2.2903 -2.4311 H 0 0 0 0 0 0 -0.7008 -3.7985 -1.0753 H 0 0 0 0 0 0 -0.6048 -5.3702 -1.8863 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 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 29 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 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 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 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02987967 > -51.3667 > 8.28528e-05 > 1 > ZINC02987967-242 $$$$ ZINC03022164 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.1724 4.5858 -1.3486 C 0 0 0 0 0 0 4.3739 4.7796 -0.0552 C 0 0 0 0 0 0 3.2467 3.7732 0.0709 C 0 0 0 0 0 0 3.4693 2.5358 0.7068 C 0 0 0 0 0 0 2.4267 1.5961 0.8189 C 0 0 0 0 0 0 1.1460 1.8821 0.2865 C 0 0 0 0 0 0 0.9287 3.1269 -0.3425 C 0 0 0 0 0 0 1.9724 4.0654 -0.4538 C 0 0 0 0 0 0 0.0381 0.9959 0.3744 N 0 0 0 0 0 0 0.0149 -0.3168 0.6596 C 0 0 0 0 0 0 1.0021 -1.0311 0.8143 O 0 0 0 0 0 0 -1.3573 -0.9227 0.6951 C 0 0 0 0 0 0 -2.4449 -0.2398 1.2880 C 0 0 0 0 0 0 -3.7163 -0.8456 1.3468 C 0 0 0 0 0 0 -3.9179 -2.1370 0.8208 C 0 0 0 0 0 0 -2.8337 -2.8225 0.2281 C 0 0 0 0 0 0 -1.5604 -2.2194 0.1743 C 0 0 0 0 0 0 -3.0268 -4.4706 -0.4649 S 0 0 0 0 0 0 -4.3857 -4.6166 -1.0056 O 0 0 0 0 0 0 -1.8597 -4.7509 -1.3151 O 0 0 0 0 0 0 -2.8986 -5.4978 0.9262 N 0 0 0 0 0 0 -1.5663 -5.6741 1.5388 C 0 0 0 0 0 0 -1.5161 -6.9137 2.4466 C 0 0 0 0 0 0 -2.6427 -6.8917 3.4898 C 0 0 0 0 0 0 -3.9806 -6.8281 2.7383 C 0 0 0 0 0 0 -4.0580 -5.5856 1.8368 C 0 0 0 0 0 0 -2.5782 -8.1281 4.3913 C 0 0 0 0 0 0 -2.6864 -9.2566 3.9303 O 0 0 0 0 0 0 -2.4008 -7.9436 5.6933 N 0 0 0 0 0 0 -5.1468 -2.6964 0.9239 F 0 0 0 0 0 0 4.5349 4.7017 -2.2255 H 0 0 0 0 0 0 5.9785 5.3158 -1.4230 H 0 0 0 0 0 0 5.6179 3.5914 -1.3896 H 0 0 0 0 0 0 3.9623 5.7891 -0.0193 H 0 0 0 0 0 0 5.0357 4.6896 0.8073 H 0 0 0 0 0 0 4.4429 2.2992 1.1111 H 0 0 0 0 0 0 2.6365 0.6642 1.3221 H 0 0 0 0 0 0 -0.0385 3.3741 -0.7548 H 0 0 0 0 0 0 1.7925 5.0097 -0.9471 H 0 0 0 0 0 0 -0.8590 1.3929 0.1511 H 0 0 0 0 0 0 -2.3095 0.7410 1.7223 H 0 0 0 0 0 0 -4.5444 -0.3271 1.8079 H 0 0 0 0 0 0 -0.7355 -2.7598 -0.2702 H 0 0 0 0 0 0 -0.8147 -5.7742 0.7541 H 0 0 0 0 0 0 -1.3114 -4.7761 2.1025 H 0 0 0 0 0 0 -0.5444 -6.9695 2.9390 H 0 0 0 0 0 0 -1.5958 -7.8127 1.8319 H 0 0 0 0 0 0 -2.5393 -5.9963 4.1035 H 0 0 0 0 0 0 -4.8121 -6.8225 3.4441 H 0 0 0 0 0 0 -4.1083 -7.7241 2.1274 H 0 0 0 0 0 0 -4.1071 -4.6800 2.4415 H 0 0 0 0 0 0 -4.9786 -5.6205 1.2517 H 0 0 0 0 0 0 -2.3090 -7.0209 6.0834 H 0 0 0 0 0 0 -2.3599 -8.7676 6.2727 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 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 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 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 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 27 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 51 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 M END > ZINC03022164 > -20.6764 > 5.98076e-05 > 1 > ZINC03022164-243 $$$$ ZINC03022380 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2508 -2.1067 -1.5834 C 0 0 0 0 0 0 -2.8631 -0.7742 -1.1482 C 0 0 0 0 0 0 -1.8219 0.0487 -0.6426 O 0 0 0 0 0 0 -2.1419 1.3214 -0.2096 C 0 0 0 0 0 0 -3.4579 1.8473 -0.1986 C 0 0 0 0 0 0 -3.6991 3.1553 0.2618 C 0 0 0 0 0 0 -2.6319 3.9507 0.7151 C 0 0 0 0 0 0 -1.3210 3.4401 0.7095 C 0 0 0 0 0 0 -1.0731 2.1248 0.2478 C 0 0 0 0 0 0 0.2091 1.5191 0.1990 N 0 0 0 0 0 0 1.4071 1.9710 0.5973 C 0 0 0 0 0 0 1.6391 3.0970 1.0300 O 0 0 0 0 0 0 2.5331 0.9968 0.4080 C 0 0 0 0 0 0 2.3573 -0.3849 0.6564 C 0 0 0 0 0 0 3.4394 -1.2760 0.5094 C 0 0 0 0 0 0 4.7075 -0.8024 0.1188 C 0 0 0 0 0 0 4.8873 0.5769 -0.1298 C 0 0 0 0 0 0 3.8065 1.4696 0.0220 C 0 0 0 0 0 0 6.4798 1.2437 -0.6328 S 0 0 0 0 0 0 7.1972 0.2429 -1.4353 O 0 0 0 0 0 0 6.2644 2.5987 -1.1631 O 0 0 0 0 0 0 7.3240 1.4175 0.8719 N 0 0 0 0 0 0 6.9069 2.5053 1.7796 C 0 0 0 0 0 0 7.9858 2.8167 2.8295 C 0 0 0 0 0 0 8.4127 1.5517 3.5880 C 0 0 0 0 0 0 8.9385 0.5398 2.5594 C 0 0 0 0 0 0 7.8683 0.2015 1.5093 C 0 0 0 0 0 0 9.4822 1.8758 4.6352 C 0 0 0 0 0 0 10.5628 2.3515 4.3132 O 0 0 0 0 0 0 9.2057 1.6261 5.9087 N 0 0 0 0 0 0 5.7290 -1.6858 0.0188 F 0 0 0 0 0 0 -1.5005 -1.9569 -2.3601 H 0 0 0 0 0 0 -1.7706 -2.6096 -0.7439 H 0 0 0 0 0 0 -3.0147 -2.7749 -1.9812 H 0 0 0 0 0 0 -3.6174 -0.9507 -0.3798 H 0 0 0 0 0 0 -3.3472 -0.2969 -2.0019 H 0 0 0 0 0 0 -4.3026 1.2683 -0.5380 H 0 0 0 0 0 0 -4.7051 3.5499 0.2664 H 0 0 0 0 0 0 -2.8158 4.9557 1.0672 H 0 0 0 0 0 0 -0.5270 4.0804 1.0618 H 0 0 0 0 0 0 0.1958 0.5892 -0.1908 H 0 0 0 0 0 0 1.4001 -0.7701 0.9795 H 0 0 0 0 0 0 3.3056 -2.3297 0.7067 H 0 0 0 0 0 0 3.9601 2.5247 -0.1595 H 0 0 0 0 0 0 6.7017 3.4060 1.1988 H 0 0 0 0 0 0 5.9706 2.2263 2.2640 H 0 0 0 0 0 0 7.6143 3.5693 3.5261 H 0 0 0 0 0 0 8.8506 3.2634 2.3345 H 0 0 0 0 0 0 7.5409 1.1275 4.0872 H 0 0 0 0 0 0 9.2652 -0.3734 3.0585 H 0 0 0 0 0 0 9.8205 0.9424 2.0571 H 0 0 0 0 0 0 7.0522 -0.3588 1.9657 H 0 0 0 0 0 0 8.3028 -0.4462 0.7460 H 0 0 0 0 0 0 8.3203 1.2367 6.1851 H 0 0 0 0 0 0 9.9197 1.8456 6.5856 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 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 39 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 10 41 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 31 1 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 21 2 0 0 0 19 22 1 0 0 0 22 27 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 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 28 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 29 2 0 0 0 28 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03022380 > -27.1657 > 8.67882e-05 > 1 > ZINC03022380-244 $$$$ ZINC03055699 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.2337 -2.2343 1.4845 C 0 0 0 0 0 0 5.4045 -0.8352 1.3109 O 0 0 0 0 0 0 4.3056 -0.0826 0.9615 C 0 0 0 0 0 0 4.5109 1.3007 0.7935 C 0 0 0 0 0 0 3.4485 2.1533 0.4366 C 0 0 0 0 0 0 2.1515 1.6202 0.2421 C 0 0 0 0 0 0 1.9342 0.2326 0.4081 C 0 0 0 0 0 0 3.0056 -0.6108 0.7649 C 0 0 0 0 0 0 1.0221 2.5227 -0.1293 C 0 0 0 0 0 0 -0.3569 2.0708 -0.2747 C 0 0 0 0 0 0 -1.3140 2.9579 -0.6299 C 0 0 0 0 0 0 -1.0151 4.3657 -0.8702 C 0 0 0 0 0 0 -1.8655 5.1909 -1.1883 O 0 0 0 0 0 0 0.2964 4.6844 -0.6829 N 0 0 0 0 0 0 1.2873 3.7756 -0.3319 N 0 0 0 0 0 0 0.7812 6.0473 -0.9673 C 0 0 0 0 0 0 1.1101 6.8781 0.2819 C 0 0 0 0 0 0 1.5959 7.9994 0.1555 O 0 0 0 0 0 0 0.8540 6.3461 1.4856 N 0 0 0 0 0 0 1.1079 7.0021 2.7625 C 0 0 0 0 0 0 0.0363 8.0574 3.0840 C 0 0 0 0 0 0 0.2767 8.7171 4.4285 C 0 0 0 0 0 0 -0.4040 8.2581 5.5775 C 0 0 0 0 0 0 -0.1720 8.8701 6.8256 C 0 0 0 0 0 0 0.7428 9.9356 6.9207 C 0 0 0 0 0 0 1.4233 10.4018 5.7793 C 0 0 0 0 0 0 1.1895 9.7895 4.5316 C 0 0 0 0 0 0 1.0124 10.7127 8.5110 S 0 0 0 0 0 0 1.4001 9.6938 9.4945 O 0 0 0 0 0 0 1.8090 11.9310 8.3163 O 0 0 0 0 0 0 -0.5460 11.2354 8.9412 N 0 0 0 0 0 0 4.5279 -2.4535 2.2868 H 0 0 0 0 0 0 4.8958 -2.7122 0.5639 H 0 0 0 0 0 0 6.1896 -2.6822 1.7558 H 0 0 0 0 0 0 5.4994 1.7113 0.9411 H 0 0 0 0 0 0 3.6517 3.2081 0.3192 H 0 0 0 0 0 0 0.9655 -0.2177 0.2653 H 0 0 0 0 0 0 2.8032 -1.6645 0.8813 H 0 0 0 0 0 0 -0.6350 1.0443 -0.1058 H 0 0 0 0 0 0 -2.3360 2.6277 -0.7416 H 0 0 0 0 0 0 1.6889 5.9785 -1.5678 H 0 0 0 0 0 0 0.0817 6.6211 -1.5776 H 0 0 0 0 0 0 0.4802 5.4086 1.4927 H 0 0 0 0 0 0 1.1274 6.2414 3.5434 H 0 0 0 0 0 0 2.0988 7.4605 2.7502 H 0 0 0 0 0 0 0.0241 8.8306 2.3138 H 0 0 0 0 0 0 -0.9556 7.6038 3.0751 H 0 0 0 0 0 0 -1.1041 7.4378 5.5083 H 0 0 0 0 0 0 -0.6845 8.5320 7.7148 H 0 0 0 0 0 0 2.1206 11.2226 5.8665 H 0 0 0 0 0 0 1.7137 10.1438 3.6546 H 0 0 0 0 0 0 -0.5323 11.4828 9.9280 H 0 0 0 0 0 0 -0.7821 12.0457 8.3731 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 15 2 0 0 0 9 10 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 2 0 0 0 12 14 1 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 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 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 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03055699 > -2.16887 > 0.000139515 > 1 > ZINC03055699-245 $$$$ ZINC03062661 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.2242 2.3648 5.5405 C 0 0 0 0 0 0 0.0792 1.4081 5.1715 C 0 0 1 0 0 0 0.4437 0.3827 5.2661 H 0 0 0 0 0 0 -1.1417 1.5370 6.0817 C 0 0 0 0 0 0 -2.1237 2.1897 5.7245 O 0 0 0 0 0 0 -1.0742 0.9371 7.2727 N 0 0 0 0 0 0 -2.1472 0.8947 8.2693 C 0 0 1 0 0 0 -3.1011 0.7033 7.7739 H 0 0 0 0 0 0 -1.8418 -0.2572 9.2565 C 0 0 0 0 0 0 -1.7321 -1.6275 8.6065 C 0 0 0 0 0 0 -2.8797 -2.2504 8.0723 C 0 0 0 0 0 0 -2.7775 -3.5117 7.4550 C 0 0 0 0 0 0 -1.5304 -4.1576 7.3706 C 0 0 0 0 0 0 -0.3822 -3.5422 7.9071 C 0 0 0 0 0 0 -0.4832 -2.2803 8.5247 C 0 0 0 0 0 0 -1.4452 -5.3777 6.7690 O 0 0 0 0 0 0 -2.2545 2.2371 9.0271 C 0 0 0 0 0 0 -1.9989 2.3126 10.2298 O 0 0 0 0 0 0 -2.6174 3.3101 8.3127 N 0 0 0 0 0 0 -2.7481 4.5626 8.9124 N 0 0 0 0 0 0 -0.3333 1.6057 3.7919 N 0 0 0 0 0 0 0.2237 1.0030 2.6892 C 0 0 0 0 0 0 1.2002 0.2562 2.6860 O 0 0 0 0 0 0 -0.4749 1.3611 1.6143 O 0 0 0 0 0 0 -0.0919 0.8551 0.3460 C 0 0 0 0 0 0 -0.9940 1.3573 -0.7653 C 0 0 0 0 0 0 -1.4494 0.4680 -1.7611 C 0 0 0 0 0 0 -2.2736 0.9347 -2.8042 C 0 0 0 0 0 0 -2.6410 2.2933 -2.8581 C 0 0 0 0 0 0 -2.1826 3.1859 -1.8698 C 0 0 0 0 0 0 -1.3583 2.7192 -0.8270 C 0 0 0 0 0 0 2.0925 2.2042 4.9005 H 0 0 0 0 0 0 0.9191 3.4066 5.4347 H 0 0 0 0 0 0 1.5467 2.2179 6.5716 H 0 0 0 0 0 0 -0.2378 0.4191 7.4894 H 0 0 0 0 0 0 -0.9247 -0.0499 9.8112 H 0 0 0 0 0 0 -2.6307 -0.3111 10.0092 H 0 0 0 0 0 0 -3.8435 -1.7656 8.1293 H 0 0 0 0 0 0 -3.6576 -3.9854 7.0446 H 0 0 0 0 0 0 0.5804 -4.0288 7.8521 H 0 0 0 0 0 0 0.4039 -1.8209 8.9361 H 0 0 0 0 0 0 -0.5720 -5.7369 6.7569 H 0 0 0 0 0 0 -2.7523 3.2141 7.3077 H 0 0 0 0 0 0 -2.7969 4.4166 9.9217 H 0 0 0 0 0 0 -1.9105 5.1106 8.7259 H 0 0 0 0 0 0 -1.1808 2.1346 3.6377 H 0 0 0 0 0 0 -0.1144 -0.2356 0.3677 H 0 0 0 0 0 0 0.9340 1.1538 0.1254 H 0 0 0 0 0 0 -1.1698 -0.5751 -1.7270 H 0 0 0 0 0 0 -2.6238 0.2503 -3.5636 H 0 0 0 0 0 0 -3.2736 2.6510 -3.6578 H 0 0 0 0 0 0 -2.4628 4.2286 -1.9112 H 0 0 0 0 0 0 -1.0074 3.4071 -0.0711 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 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 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 44 1 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 1 0 0 0 25 47 1 0 0 0 25 48 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 > ZINC03062661 > 2_S_21_4_1_3 > 7_S_6_17_9_8 > -51.8994 > 9.46376e-05 > 1 > 2_S_21_4_1_3 > 7_S_6_17_9_8 > 2_S_21_4_1_3 > 7_S_6_17_9_8 > ZINC03062661-246 $$$$ ZINC03088497 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.7164 3.8206 4.7122 C 0 0 0 0 0 0 -2.1434 3.4952 3.3482 C 0 0 0 0 0 0 -1.9411 2.1503 2.9695 C 0 0 0 0 0 0 -1.4095 1.8477 1.6998 C 0 0 0 0 0 0 -1.0807 2.8918 0.8152 C 0 0 0 0 0 0 -1.2845 4.2360 1.1832 C 0 0 0 0 0 0 -1.8165 4.5367 2.4531 C 0 0 0 0 0 0 -0.4337 2.4918 -0.8062 S 0 0 0 0 0 0 0.6926 1.5616 -0.6597 O 0 0 0 0 0 0 -0.2943 3.7320 -1.5820 O 0 0 0 0 0 0 -1.7083 1.5940 -1.5108 N 0 0 1 0 0 0 -2.9359 2.2820 -1.9147 C 0 0 0 0 0 0 -2.9371 2.7300 -3.3746 C 0 0 0 0 0 0 -3.7572 2.2643 -4.1602 O 0 0 0 0 0 0 -2.0110 3.6162 -3.7388 N 0 0 0 0 0 0 -1.8933 4.2312 -5.0537 C 0 0 0 0 0 0 -2.0600 5.7473 -4.9407 C 0 0 0 0 0 0 -1.7395 6.3270 -3.9021 O 0 0 0 0 0 0 -2.5543 6.3763 -6.0177 N 0 0 0 0 0 0 -2.7543 7.7147 -6.0854 N 0 0 0 0 0 0 -3.2636 8.1857 -7.1671 C 0 0 0 0 0 0 -3.5234 9.6232 -7.3490 C 0 0 0 0 0 0 -3.2183 10.5628 -6.3371 C 0 0 0 0 0 0 -3.4770 11.9313 -6.5377 C 0 0 0 0 0 0 -4.0414 12.3650 -7.7495 C 0 0 0 0 0 0 -4.3544 11.4495 -8.7723 C 0 0 0 0 0 0 -4.0906 10.0728 -8.5629 C 0 0 0 0 0 0 -4.9051 11.9770 -9.9226 O 0 0 0 0 0 0 -5.2373 11.0840 -10.9757 C 0 0 0 0 0 0 -4.2968 13.6847 -7.9567 O 0 0 0 0 0 0 -2.4407 3.0597 5.4432 H 0 0 0 0 0 0 -2.3449 4.7805 5.0724 H 0 0 0 0 0 0 -3.8043 3.8705 4.6619 H 0 0 0 0 0 0 -2.1915 1.3474 3.6482 H 0 0 0 0 0 0 -1.2492 0.8239 1.3942 H 0 0 0 0 0 0 -1.0329 5.0280 0.4921 H 0 0 0 0 0 0 -1.9716 5.5687 2.7346 H 0 0 0 0 0 0 -1.3444 1.0187 -2.2686 H 0 0 0 0 0 0 -3.7783 1.6067 -1.7618 H 0 0 0 0 0 0 -3.1115 3.1461 -1.2725 H 0 0 0 0 0 0 -1.3771 3.9674 -3.0216 H 0 0 0 0 0 0 -0.9006 4.0185 -5.4502 H 0 0 0 0 0 0 -2.6176 3.8237 -5.7610 H 0 0 0 0 0 0 -2.8149 5.8430 -6.8322 H 0 0 0 0 0 0 -3.5197 7.5153 -7.9892 H 0 0 0 0 0 0 -2.7839 10.2417 -5.4003 H 0 0 0 0 0 0 -3.2430 12.6472 -5.7633 H 0 0 0 0 0 0 -4.3189 9.3459 -9.3265 H 0 0 0 0 0 0 -4.3555 10.5608 -11.3481 H 0 0 0 0 0 0 -5.9847 10.3549 -10.6596 H 0 0 0 0 0 0 -5.6598 11.6487 -11.8068 H 0 0 0 0 0 0 -4.6729 13.7889 -8.8203 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 14 2 0 0 0 13 15 1 0 0 0 15 16 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03088497 > -61.1513 > 0.000120654 > 1 > 11_R_8_12_38 > 11_R_8_12_38 > ZINC03088497-247 $$$$ ZINC03185845 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3800 5.6691 0.1862 C 0 0 0 0 0 0 -0.3140 4.1558 0.1721 C 0 0 0 0 0 0 0.8944 3.5031 -0.1442 C 0 0 0 0 0 0 0.9545 2.0959 -0.1577 C 0 0 0 0 0 0 -0.1912 1.3261 0.1401 C 0 0 0 0 0 0 -1.3985 1.9866 0.4599 C 0 0 0 0 0 0 -1.4607 3.3939 0.4739 C 0 0 0 0 0 0 -0.1072 -0.1358 0.1135 C 0 0 0 0 0 0 0.9674 -0.8160 0.5418 N 0 0 0 0 0 0 0.6956 -2.1662 0.3541 N 0 0 0 0 0 0 -0.5234 -2.2208 -0.1856 C 0 0 0 0 0 0 -1.0378 -0.9950 -0.3457 N 0 0 0 0 0 0 -2.2911 -0.6948 -0.9317 N 0 0 0 0 0 0 -1.3852 -3.6763 -0.6614 S 0 0 0 0 0 0 -0.1411 -4.8937 -0.1378 C 0 0 0 0 0 0 -0.6561 -6.2862 -0.4176 C 0 0 0 0 0 0 -0.3667 -6.7894 -1.6134 N 0 0 0 0 0 0 -0.8910 -7.9834 -1.7766 C 0 0 0 0 0 0 -1.6361 -8.6795 -0.9468 N 0 0 0 0 0 0 -1.8347 -8.0363 0.1949 C 0 0 0 0 0 0 -1.3824 -6.8479 0.5445 N 0 0 0 0 0 0 -2.5887 -8.6373 1.1740 N 0 0 0 0 0 0 -3.1143 -9.8652 1.3614 C 0 0 0 0 0 0 -3.7386 -10.5675 0.3060 C 0 0 0 0 0 0 -4.3052 -11.8368 0.5259 C 0 0 0 0 0 0 -4.2602 -12.4143 1.8075 C 0 0 0 0 0 0 -3.6495 -11.7192 2.8678 C 0 0 0 0 0 0 -3.0783 -10.4466 2.6535 C 0 0 0 0 0 0 -2.4240 -9.7235 3.8192 C 0 0 0 0 0 0 -0.6298 -8.5714 -2.9723 N 0 0 0 0 0 0 -0.6495 6.0433 -0.8017 H 0 0 0 0 0 0 -1.1238 6.0205 0.9019 H 0 0 0 0 0 0 0.5827 6.0982 0.4656 H 0 0 0 0 0 0 1.7807 4.0765 -0.3756 H 0 0 0 0 0 0 1.8861 1.6024 -0.3970 H 0 0 0 0 0 0 -2.2822 1.4160 0.7049 H 0 0 0 0 0 0 -2.3917 3.8841 0.7206 H 0 0 0 0 0 0 -2.1037 -0.3086 -1.8461 H 0 0 0 0 0 0 -2.7624 -1.5792 -1.0712 H 0 0 0 0 0 0 0.7944 -4.7271 -0.6735 H 0 0 0 0 0 0 0.0665 -4.7825 0.9272 H 0 0 0 0 0 0 -2.5664 -8.0800 2.0092 H 0 0 0 0 0 0 -3.7891 -10.1367 -0.6833 H 0 0 0 0 0 0 -4.7750 -12.3643 -0.2909 H 0 0 0 0 0 0 -4.6947 -13.3888 1.9775 H 0 0 0 0 0 0 -3.6220 -12.1711 3.8484 H 0 0 0 0 0 0 -2.9709 -8.8105 4.0549 H 0 0 0 0 0 0 -2.4044 -10.3454 4.7143 H 0 0 0 0 0 0 -1.3945 -9.4605 3.5736 H 0 0 0 0 0 0 -0.2802 -7.9767 -3.7038 H 0 0 0 0 0 0 -1.1931 -9.3686 -3.2154 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 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 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 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 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 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 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03185845 > -200.678 > 6.16584e-05 > 1 > ZINC03185845-248 $$$$ ZINC03228417 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -10.1147 -0.9244 -3.2540 C 0 0 0 0 0 0 -9.1051 -1.1538 -2.1233 C 0 0 0 0 0 0 -7.6934 -0.6722 -2.4890 C 0 0 0 0 0 0 -6.6799 -0.9009 -1.3587 C 0 0 0 0 0 0 -5.2916 -0.4212 -1.7358 C 0 0 0 0 0 0 -4.8996 0.9048 -1.4622 C 0 0 0 0 0 0 -3.6123 1.3508 -1.8187 C 0 0 0 0 0 0 -2.7022 0.4748 -2.4464 C 0 0 0 0 0 0 -3.1038 -0.8482 -2.7331 C 0 0 0 0 0 0 -4.3903 -1.2947 -2.3768 C 0 0 0 0 0 0 -1.4765 0.9269 -2.7646 N 0 0 0 0 0 0 0.0071 0.0587 -2.8973 S 0 0 0 0 0 0 1.0508 1.0901 -2.8118 O 0 0 0 0 0 0 -0.1308 -0.7794 -4.0974 O 0 0 0 0 0 0 0.0354 -0.9790 -1.4170 C 0 0 0 0 0 0 -0.1813 -2.3616 -1.5884 C 0 0 0 0 0 0 -0.1984 -3.2375 -0.4806 C 0 0 0 0 0 0 0.0109 -2.7042 0.8128 C 0 0 0 0 0 0 0.2289 -1.3243 0.9905 C 0 0 0 0 0 0 0.2399 -0.4484 -0.1161 C 0 0 0 0 0 0 0.4691 1.0334 0.1305 C 0 0 0 0 0 0 -0.4470 -4.6883 -0.7089 C 0 0 0 0 0 0 -0.7630 -5.1599 -1.8007 O 0 0 0 0 0 0 -0.2813 -5.4276 0.3989 O 0 0 0 0 0 0 -0.5169 -6.8315 0.3432 C 0 0 0 0 0 0 -0.1770 -7.4594 1.6963 C 0 0 0 0 0 0 -0.6096 -8.5616 2.0066 O 0 0 0 0 0 0 0.6094 -6.7788 2.5246 N 0 0 0 0 0 0 -11.1065 -1.2755 -2.9677 H 0 0 0 0 0 0 -10.1970 0.1342 -3.5022 H 0 0 0 0 0 0 -9.8230 -1.4587 -4.1589 H 0 0 0 0 0 0 -9.0779 -2.2161 -1.8768 H 0 0 0 0 0 0 -9.4482 -0.6379 -1.2255 H 0 0 0 0 0 0 -7.7233 0.3895 -2.7381 H 0 0 0 0 0 0 -7.3536 -1.1886 -3.3880 H 0 0 0 0 0 0 -6.6337 -1.9608 -1.1048 H 0 0 0 0 0 0 -7.0029 -0.3842 -0.4539 H 0 0 0 0 0 0 -5.5865 1.5858 -0.9810 H 0 0 0 0 0 0 -3.3318 2.3702 -1.5983 H 0 0 0 0 0 0 -2.4393 -1.5312 -3.2415 H 0 0 0 0 0 0 -4.6835 -2.3088 -2.6070 H 0 0 0 0 0 0 -1.3401 1.9228 -2.7363 H 0 0 0 0 0 0 -0.3403 -2.7478 -2.5858 H 0 0 0 0 0 0 -0.0048 -3.3422 1.6845 H 0 0 0 0 0 0 0.3821 -0.9400 1.9891 H 0 0 0 0 0 0 1.4451 1.3361 -0.2502 H 0 0 0 0 0 0 -0.2964 1.6356 -0.3577 H 0 0 0 0 0 0 0.4407 1.2693 1.1944 H 0 0 0 0 0 0 -1.5627 -7.0340 0.1043 H 0 0 0 0 0 0 0.0999 -7.3021 -0.4249 H 0 0 0 0 0 0 0.9430 -5.8708 2.2430 H 0 0 0 0 0 0 0.8410 -7.1886 3.4148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 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 11 1 0 0 0 9 10 1 0 0 0 9 40 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 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 43 1 0 0 0 17 18 1 0 0 0 17 22 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 21 46 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 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 M END > ZINC03228417 > -36.6426 > 0.000143905 > 1 > ZINC03228417-249 $$$$ ZINC03235139 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4412 0.3268 -0.9352 C 0 0 0 0 0 0 1.1386 0.8872 -1.0100 O 0 0 0 0 0 0 1.0156 2.2606 -0.9367 C 0 0 0 0 0 0 2.1082 3.1517 -0.7908 C 0 0 0 0 0 0 1.8916 4.5426 -0.7356 C 0 0 0 0 0 0 0.5853 5.0586 -0.8214 C 0 0 0 0 0 0 -0.5057 4.1824 -0.9655 C 0 0 0 0 0 0 -0.2896 2.7902 -1.0275 C 0 0 0 0 0 0 -1.3089 1.9327 -1.1766 N 0 0 0 0 0 0 -2.5291 1.9818 -2.3823 S 0 0 0 0 0 0 -3.0756 0.6184 -2.4252 O 0 0 0 0 0 0 -3.3721 3.1443 -2.0648 O 0 0 0 0 0 0 -1.5970 2.2970 -3.8787 C 0 0 0 0 0 0 -1.4630 3.6147 -4.3535 C 0 0 0 0 0 0 -0.7007 3.8664 -5.5117 C 0 0 0 0 0 0 -0.0671 2.8007 -6.2013 C 0 0 0 0 0 0 -0.2134 1.4816 -5.7093 C 0 0 0 0 0 0 -0.9753 1.2283 -4.5503 C 0 0 0 0 0 0 0.7507 3.0338 -7.4281 C 0 0 0 0 0 0 1.3362 2.1412 -8.0406 O 0 0 0 0 0 0 0.7776 4.3221 -7.7906 O 0 0 0 0 0 0 1.5171 4.7272 -8.9391 C 0 0 0 0 0 0 1.3799 6.2413 -9.1251 C 0 0 0 0 0 0 2.0771 6.8340 -9.9439 O 0 0 0 0 0 0 0.4798 6.8690 -8.3629 N 0 0 0 0 0 0 0.2151 8.2952 -8.3596 C 0 0 0 0 0 0 -0.7675 8.6587 -7.2905 C 0 0 0 0 0 0 -1.3161 9.8450 -6.8894 C 0 0 0 0 0 0 -2.1945 9.5410 -5.8121 C 0 0 0 0 0 0 -2.1194 8.1893 -5.6321 C 0 0 0 0 0 0 -1.2532 7.6352 -6.5236 O 0 0 0 0 0 0 3.0715 0.6717 -1.7560 H 0 0 0 0 0 0 2.9227 0.5619 0.0151 H 0 0 0 0 0 0 2.3708 -0.7584 -1.0084 H 0 0 0 0 0 0 3.1236 2.7940 -0.7196 H 0 0 0 0 0 0 2.7301 5.2150 -0.6227 H 0 0 0 0 0 0 0.4177 6.1248 -0.7717 H 0 0 0 0 0 0 -1.5082 4.5829 -1.0196 H 0 0 0 0 0 0 -1.0084 0.9834 -1.0137 H 0 0 0 0 0 0 -1.9410 4.4240 -3.8205 H 0 0 0 0 0 0 -0.6092 4.8871 -5.8540 H 0 0 0 0 0 0 0.2619 0.6555 -6.2208 H 0 0 0 0 0 0 -1.0853 0.2228 -4.1699 H 0 0 0 0 0 0 2.5732 4.4762 -8.8249 H 0 0 0 0 0 0 1.1464 4.2250 -9.8344 H 0 0 0 0 0 0 -0.0501 6.3125 -7.7081 H 0 0 0 0 0 0 1.1483 8.8393 -8.2054 H 0 0 0 0 0 0 -0.1694 8.5930 -9.3362 H 0 0 0 0 0 0 -1.1109 10.8145 -7.3203 H 0 0 0 0 0 0 -2.8062 10.2248 -5.2411 H 0 0 0 0 0 0 -2.5927 7.4962 -4.9506 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 37 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 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 2 0 0 0 19 21 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 2 0 0 0 23 25 1 0 0 0 25 26 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 2 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 M END > ZINC03235139 > -41.4977 > 0.000119562 > 1 > ZINC03235139-250 $$$$ ZINC03244776 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2536 4.9536 4.1880 C 0 0 0 0 0 0 0.8237 4.8370 2.9080 C 0 0 0 0 0 0 0.1843 4.0694 1.9160 C 0 0 0 0 0 0 -1.0348 3.4027 2.1896 C 0 0 0 0 0 0 -1.6037 3.5306 3.4859 C 0 0 0 0 0 0 -0.9591 4.3017 4.4754 C 0 0 0 0 0 0 -2.8189 2.8887 3.7959 C 0 0 0 0 0 0 -3.4785 2.1189 2.8229 C 0 0 0 0 0 0 -2.9225 1.9857 1.5386 C 0 0 0 0 0 0 -1.7009 2.6153 1.2104 C 0 0 0 0 0 0 -1.1441 2.4201 -0.1980 C 0 0 0 0 0 0 0.0738 1.5457 -0.2533 C 0 0 0 0 0 0 1.2798 1.9466 -0.6746 N 0 0 0 0 0 0 2.1182 0.8427 -0.5537 N 0 0 0 0 0 0 1.3586 -0.1497 -0.0765 C 0 0 0 0 0 0 0.0954 0.2534 0.1081 N 0 0 0 0 0 0 -0.9741 -0.5310 0.5943 N 0 0 0 0 0 0 1.8982 -1.7858 0.2837 S 0 0 0 0 0 0 3.6474 -1.6046 -0.1927 C 0 0 0 0 0 0 4.5002 -2.8662 -0.0037 C 0 0 0 0 0 0 3.9486 -3.9369 0.2477 O 0 0 0 0 0 0 5.8485 -2.7808 -0.1228 N 0 0 0 0 0 0 6.6928 -3.9666 0.0869 C 0 0 0 0 0 0 6.6514 -4.9198 -1.1185 C 0 0 0 0 0 0 7.5409 -6.0766 -0.9457 C 0 0 0 0 0 0 8.2442 -6.9831 -0.8082 N 0 0 0 0 0 0 6.5805 -1.5489 -0.4509 C 0 0 0 0 0 0 7.0142 -0.7934 0.8162 C 0 0 0 0 0 0 7.8032 0.4079 0.5086 C 0 0 0 0 0 0 8.4240 1.3503 0.2631 N 0 0 0 0 0 0 0.7449 5.5437 4.9480 H 0 0 0 0 0 0 1.7546 5.3376 2.6835 H 0 0 0 0 0 0 0.6567 4.0096 0.9479 H 0 0 0 0 0 0 -1.3924 4.3979 5.4603 H 0 0 0 0 0 0 -3.2523 2.9870 4.7807 H 0 0 0 0 0 0 -4.4122 1.6308 3.0627 H 0 0 0 0 0 0 -3.4415 1.3865 0.8038 H 0 0 0 0 0 0 -0.9102 3.3917 -0.6337 H 0 0 0 0 0 0 -1.9042 1.9815 -0.8445 H 0 0 0 0 0 0 -0.6169 -1.4727 0.6942 H 0 0 0 0 0 0 -1.1854 -0.1932 1.5236 H 0 0 0 0 0 0 3.6892 -1.3117 -1.2421 H 0 0 0 0 0 0 4.0697 -0.7922 0.3976 H 0 0 0 0 0 0 7.7257 -3.6750 0.2823 H 0 0 0 0 0 0 6.3699 -4.4994 0.9842 H 0 0 0 0 0 0 5.6446 -5.3058 -1.2799 H 0 0 0 0 0 0 6.9555 -4.4066 -2.0303 H 0 0 0 0 0 0 7.4651 -1.7990 -1.0391 H 0 0 0 0 0 0 5.9999 -0.8908 -1.0985 H 0 0 0 0 0 0 6.1537 -0.4773 1.4052 H 0 0 0 0 0 0 7.6280 -1.4279 1.4556 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 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 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 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 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 48 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 3 0 0 0 M END > ZINC03244776 > 20.5566 > 8.12791e-05 > 1 > ZINC03244776-251 $$$$ ZINC03263404 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 13.0782 -0.9899 -4.6315 C 0 0 0 0 0 0 12.7620 -1.7651 -3.4836 O 0 0 0 0 0 0 13.6350 -2.7653 -3.1022 C 0 0 0 0 0 0 14.9003 -2.9624 -3.7139 C 0 0 0 0 0 0 15.7463 -4.0082 -3.2986 C 0 0 0 0 0 0 15.3425 -4.8753 -2.2689 C 0 0 0 0 0 0 14.0927 -4.6891 -1.6516 C 0 0 0 0 0 0 13.2410 -3.6378 -2.0544 C 0 0 0 0 0 0 11.9553 -3.4904 -1.3714 C 0 0 0 0 0 0 11.0888 -4.5014 -1.2065 N 0 0 0 0 0 0 9.9967 -3.9870 -0.5149 N 0 0 0 0 0 0 10.2770 -2.7011 -0.2936 C 0 0 0 0 0 0 11.4741 -2.3743 -0.7948 N 0 0 0 0 0 0 12.0937 -1.1052 -0.7244 N 0 0 0 0 0 0 9.2497 -1.5420 0.5489 S 0 0 0 0 0 0 7.7343 -2.5535 0.6706 C 0 0 0 0 0 0 6.5552 -1.8420 1.3314 C 0 0 0 0 0 0 5.4174 -2.2734 1.1726 O 0 0 0 0 0 0 6.8347 -0.7738 2.0919 N 0 0 0 0 0 0 5.8800 0.1616 2.6805 C 0 0 0 0 0 0 4.8000 0.6667 1.7335 C 0 0 0 0 0 0 3.4304 0.5685 2.0954 C 0 0 0 0 0 0 2.4177 1.0385 1.2278 C 0 0 0 0 0 0 2.8130 1.6033 0.0053 C 0 0 0 0 0 0 4.1420 1.7024 -0.3501 C 0 0 0 0 0 0 5.1664 1.2444 0.4928 C 0 0 0 0 0 0 4.2445 2.2829 -1.5725 O 0 0 0 0 0 0 2.9264 2.5355 -1.9876 C 0 0 0 0 0 0 2.0382 2.1178 -0.9829 O 0 0 0 0 0 0 13.2092 -1.6171 -5.5146 H 0 0 0 0 0 0 12.2585 -0.3015 -4.8368 H 0 0 0 0 0 0 13.9771 -0.3925 -4.4739 H 0 0 0 0 0 0 15.2498 -2.3243 -4.5107 H 0 0 0 0 0 0 16.7059 -4.1480 -3.7752 H 0 0 0 0 0 0 15.9878 -5.6827 -1.9531 H 0 0 0 0 0 0 13.7793 -5.3573 -0.8617 H 0 0 0 0 0 0 12.4511 -0.9151 -1.6524 H 0 0 0 0 0 0 11.3600 -0.4356 -0.5390 H 0 0 0 0 0 0 7.9459 -3.4614 1.2363 H 0 0 0 0 0 0 7.4312 -2.8644 -0.3301 H 0 0 0 0 0 0 7.8128 -0.5305 2.1474 H 0 0 0 0 0 0 6.4264 1.0208 3.0700 H 0 0 0 0 0 0 5.4154 -0.3254 3.5392 H 0 0 0 0 0 0 3.1498 0.1197 3.0370 H 0 0 0 0 0 0 1.3733 0.9619 1.4904 H 0 0 0 0 0 0 6.2004 1.3265 0.1943 H 0 0 0 0 0 0 2.7217 1.9844 -2.9062 H 0 0 0 0 0 0 2.7974 3.6028 -2.1698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 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 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 37 1 0 0 0 14 38 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 26 2 0 0 0 21 22 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03263404 > 19.2159 > 0.000133978 > 1 > ZINC03263404-252 $$$$ ZINC03269986 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.9885 8.6489 0.4054 C 0 0 0 0 0 0 -0.0577 7.5546 0.5978 C 0 0 0 0 0 0 -1.2003 7.9064 0.8942 O 0 0 0 0 0 0 0.3776 6.1314 0.4036 C 0 0 0 0 0 0 1.7590 5.8326 0.2987 C 0 0 0 0 0 0 2.2056 4.5140 0.1028 C 0 0 0 0 0 0 1.2782 3.4640 -0.0095 C 0 0 0 0 0 0 1.7328 2.1473 -0.2315 C 0 0 0 0 0 0 0.8095 1.0933 -0.3625 C 0 0 0 0 0 0 -0.5703 1.3552 -0.2775 C 0 0 0 0 0 0 -1.0261 2.6685 -0.0527 C 0 0 0 0 0 0 -0.1086 3.7346 0.0951 C 0 0 0 0 0 0 -0.5586 5.0594 0.3328 C 0 0 0 0 0 0 -1.9058 5.2929 0.4620 O 0 0 0 0 0 0 -2.4062 5.0617 1.7782 C 0 0 0 0 0 0 -3.7692 5.7385 1.9163 C 0 0 0 0 0 0 -4.7124 5.1516 2.4435 O 0 0 0 0 0 0 -3.8594 6.9893 1.4522 N 0 0 0 0 0 0 -5.0629 7.8094 1.4654 C 0 0 0 0 0 0 -5.3220 8.4140 2.8549 C 0 0 0 0 0 0 -6.5559 9.2961 2.8700 C 0 0 0 0 0 0 -6.4322 10.6940 2.7121 C 0 0 0 0 0 0 -7.5813 11.5100 2.7216 C 0 0 0 0 0 0 -8.8510 10.9229 2.8835 C 0 0 0 0 0 0 -8.9824 9.5307 3.0448 C 0 0 0 0 0 0 -7.8324 8.7161 3.0361 C 0 0 0 0 0 0 -10.3151 11.9534 2.9216 S 0 0 0 0 0 0 -9.9063 13.3444 3.1564 O 0 0 0 0 0 0 -11.1976 11.5947 1.8046 O 0 0 0 0 0 0 -11.0988 11.4497 4.3432 N 0 0 0 0 0 0 1.4961 8.5285 -0.5513 H 0 0 0 0 0 0 0.5116 9.6288 0.4165 H 0 0 0 0 0 0 1.7239 8.6179 1.2088 H 0 0 0 0 0 0 2.5091 6.6058 0.3676 H 0 0 0 0 0 0 3.2649 4.3145 0.0254 H 0 0 0 0 0 0 2.7902 1.9393 -0.3074 H 0 0 0 0 0 0 1.1590 0.0856 -0.5354 H 0 0 0 0 0 0 -1.2819 0.5495 -0.3876 H 0 0 0 0 0 0 -2.0898 2.8492 -0.0050 H 0 0 0 0 0 0 -2.5055 3.9943 1.9762 H 0 0 0 0 0 0 -1.7358 5.4751 2.5337 H 0 0 0 0 0 0 -3.0072 7.3795 1.0552 H 0 0 0 0 0 0 -4.9440 8.6042 0.7285 H 0 0 0 0 0 0 -5.9188 7.2120 1.1452 H 0 0 0 0 0 0 -5.4508 7.6205 3.5929 H 0 0 0 0 0 0 -4.4576 8.9949 3.1791 H 0 0 0 0 0 0 -5.4587 11.1453 2.5826 H 0 0 0 0 0 0 -7.4974 12.5808 2.6034 H 0 0 0 0 0 0 -9.9656 9.1004 3.1701 H 0 0 0 0 0 0 -7.9325 7.6459 3.1545 H 0 0 0 0 0 0 -10.5940 11.8277 5.1413 H 0 0 0 0 0 0 -12.0517 11.8054 4.3194 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 2 0 0 0 2 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03269986 > -3.45281 > 0.000109019 > 1 > ZINC03269986-253 $$$$ ZINC03281839 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.0412 0.7427 -2.5341 C 0 0 0 0 0 0 3.7090 1.4392 -2.2106 C 0 0 0 0 0 0 2.6203 1.0863 -3.2356 C 0 0 0 0 0 0 3.2729 1.1994 -0.8257 N 0 0 0 0 0 0 3.2130 2.2694 -0.0006 C 0 0 0 0 0 0 2.0011 2.5940 0.6463 C 0 0 0 0 0 0 1.9267 3.7078 1.5056 C 0 0 0 0 0 0 3.0655 4.5061 1.7252 C 0 0 0 0 0 0 4.2781 4.1887 1.0840 C 0 0 0 0 0 0 4.3514 3.0752 0.2244 C 0 0 0 0 0 0 3.0555 -0.0658 -0.4079 C 0 0 0 0 0 0 4.0692 -0.7634 0.2777 C 0 0 0 0 0 0 3.8511 -2.0801 0.7242 C 0 0 0 0 0 0 2.6163 -2.7218 0.4882 C 0 0 0 0 0 0 1.5927 -2.0131 -0.1874 C 0 0 0 0 0 0 1.8154 -0.6961 -0.6319 C 0 0 0 0 0 0 2.4683 -4.0456 0.9878 N 0 0 0 0 0 0 1.5601 -4.9761 0.6482 C 0 0 0 0 0 0 0.6834 -4.8425 -0.2035 O 0 0 0 0 0 0 1.6298 -6.3233 1.3593 C 0 0 0 0 0 0 0.7756 -8.5230 0.5527 C 0 0 0 0 0 0 -0.4490 -9.2213 -0.0597 C 0 0 0 0 0 0 -1.6756 -9.1754 0.8764 C 0 0 0 0 0 0 -1.9398 -7.7167 1.3058 C 0 0 0 0 0 0 -0.6858 -7.0537 1.8961 C 0 0 0 0 0 0 -2.9038 -9.7304 0.1479 C 0 0 0 0 0 0 -3.2890 -9.1988 -0.8827 O 0 0 0 0 0 0 -3.5275 -10.7846 0.6544 N 0 0 0 0 0 0 4.9460 -0.3430 -2.5115 H 0 0 0 0 0 0 5.3914 1.0188 -3.5290 H 0 0 0 0 0 0 5.8189 1.0264 -1.8252 H 0 0 0 0 0 0 3.8835 2.5110 -2.3263 H 0 0 0 0 0 0 1.6848 1.5965 -3.0044 H 0 0 0 0 0 0 2.9188 1.3937 -4.2382 H 0 0 0 0 0 0 2.4241 0.0150 -3.2702 H 0 0 0 0 0 0 1.1208 1.9918 0.4793 H 0 0 0 0 0 0 0.9941 3.9514 1.9929 H 0 0 0 0 0 0 3.0085 5.3623 2.3825 H 0 0 0 0 0 0 5.1531 4.8002 1.2495 H 0 0 0 0 0 0 5.2879 2.8409 -0.2589 H 0 0 0 0 0 0 5.0185 -0.2812 0.4612 H 0 0 0 0 0 0 4.6513 -2.5840 1.2455 H 0 0 0 0 0 0 0.6217 -2.4445 -0.3736 H 0 0 0 0 0 0 1.0279 -0.1630 -1.1440 H 0 0 0 0 0 0 3.1773 -4.3153 1.6530 H 0 0 0 0 0 0 2.5617 -6.8064 1.0608 H 0 0 0 0 0 0 1.6648 -6.1897 2.4419 H 0 0 0 0 0 0 1.5868 -8.5260 -0.1778 H 0 0 0 0 0 0 1.1304 -9.0777 1.4233 H 0 0 0 0 0 0 -0.2026 -10.2586 -0.2945 H 0 0 0 0 0 0 -0.6887 -8.7520 -1.0170 H 0 0 0 0 0 0 -1.4756 -9.7811 1.7620 H 0 0 0 0 0 0 -2.7507 -7.6874 2.0363 H 0 0 0 0 0 0 -2.2901 -7.1297 0.4531 H 0 0 0 0 0 0 -0.4145 -7.5353 2.8373 H 0 0 0 0 0 0 -0.9080 -6.0099 2.1269 H 0 0 0 0 0 0 -3.2302 -11.2398 1.5019 H 0 0 0 0 0 0 -4.3342 -11.1251 0.1493 H 0 0 0 0 0 0 0.4527 -7.1276 0.9442 N 0 3 0 0 0 0 0.1540 -6.6253 0.1075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 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 37 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 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 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 59 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 26 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 55 1 0 0 0 25 56 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03281839 > -26.2753 > 5.0448e-05 > 1 > ZINC03281839-254 $$$$ ZINC03283735 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.5050 -2.5867 -0.5287 C 0 0 0 0 0 0 -2.6757 -3.2569 -0.1305 C 0 0 0 0 0 0 -2.9740 -3.3976 1.2375 C 0 0 0 0 0 0 -2.1021 -2.8735 2.2139 C 0 0 0 0 0 0 -0.9107 -2.2078 1.8175 C 0 0 0 0 0 0 -0.6299 -2.0630 0.4414 C 0 0 0 0 0 0 -0.0424 -1.6949 2.7226 N 0 0 0 0 0 0 0.3539 -0.2915 2.6919 C 0 0 0 0 0 0 -0.0249 0.4056 4.0101 C 0 0 0 0 0 0 0.0848 -1.7725 5.1911 C 0 0 0 0 0 0 0.4531 -2.4590 3.8655 C 0 0 0 0 0 0 0.3324 0.3413 6.4798 C 0 0 0 0 0 0 1.6935 0.3758 7.1634 C 0 0 0 0 0 0 2.6649 -0.0306 6.5293 O 0 0 0 0 0 0 1.7734 0.8455 8.4124 N 0 0 0 0 0 0 3.0301 0.9216 9.1527 C 0 0 0 0 0 0 2.8245 1.5243 10.5506 C 0 0 0 0 0 0 4.1272 1.6030 11.3223 C 0 0 0 0 0 0 4.5303 0.5261 12.1428 C 0 0 0 0 0 0 5.7514 0.5911 12.8435 C 0 0 0 0 0 0 6.5676 1.7309 12.7190 C 0 0 0 0 0 0 6.1690 2.8132 11.9113 C 0 0 0 0 0 0 4.9475 2.7477 11.2110 C 0 0 0 0 0 0 8.1178 1.7974 13.6117 S 0 0 0 0 0 0 8.9576 0.6627 13.2095 O 0 0 0 0 0 0 8.6203 3.1766 13.5733 O 0 0 0 0 0 0 7.6435 1.5118 15.2180 N 0 0 0 0 0 0 -2.4461 -2.9918 3.5339 O 0 0 0 0 0 0 -1.2750 -2.4792 -1.5795 H 0 0 0 0 0 0 -3.3470 -3.6606 -0.8759 H 0 0 0 0 0 0 -3.8834 -3.9062 1.5221 H 0 0 0 0 0 0 0.2716 -1.5646 0.1166 H 0 0 0 0 0 0 1.4298 -0.2306 2.5183 H 0 0 0 0 0 0 -0.1228 0.2253 1.8562 H 0 0 0 0 0 0 -1.1111 0.4823 4.0871 H 0 0 0 0 0 0 0.3697 1.4229 4.0072 H 0 0 0 0 0 0 -0.9909 -1.8348 5.3601 H 0 0 0 0 0 0 0.5662 -2.2976 6.0175 H 0 0 0 0 0 0 0.0682 -3.4805 3.8477 H 0 0 0 0 0 0 1.5371 -2.5505 3.7768 H 0 0 0 0 0 0 -0.0050 1.3700 6.3437 H 0 0 0 0 0 0 -0.4032 -0.1619 7.1096 H 0 0 0 0 0 0 0.9429 1.1721 8.8858 H 0 0 0 0 0 0 3.4620 -0.0777 9.2396 H 0 0 0 0 0 0 3.7478 1.5242 8.5917 H 0 0 0 0 0 0 2.3997 2.5266 10.4755 H 0 0 0 0 0 0 2.1119 0.9281 11.1227 H 0 0 0 0 0 0 3.9130 -0.3559 12.2374 H 0 0 0 0 0 0 6.0778 -0.2257 13.4718 H 0 0 0 0 0 0 6.8060 3.6826 11.8294 H 0 0 0 0 0 0 4.6510 3.5788 10.5870 H 0 0 0 0 0 0 8.4740 1.2584 15.7495 H 0 0 0 0 0 0 7.2325 2.3646 15.5907 H 0 0 0 0 0 0 -3.2456 -3.4863 3.6405 H 0 0 0 0 0 0 0.4995 -0.3473 5.1771 N 0 3 0 0 0 0 1.5128 -0.3677 5.0820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 55 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 12 55 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 18 1 0 0 0 17 46 1 0 0 0 17 47 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 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03283735 > -12.067 > 6.36717e-05 > 1 > ZINC03283735-255 $$$$ ZINC03293475 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.5498 11.4123 6.6234 C 0 0 0 0 0 0 1.7515 12.7625 6.9736 C 0 0 0 0 0 0 0.6668 13.6590 6.9537 C 0 0 0 0 0 0 -0.6225 13.2148 6.6033 C 0 0 0 0 0 0 -0.8247 11.8646 6.2530 C 0 0 0 0 0 0 0.2621 10.9613 6.2556 C 0 0 0 0 0 0 0.0507 9.5161 5.8510 C 0 0 0 0 0 0 0.2672 9.3196 4.3412 C 0 0 0 0 0 0 0.3229 7.6245 2.5094 C 0 0 0 0 0 0 0.4604 6.1047 2.3447 C 0 0 1 0 0 0 -0.5142 5.6198 2.4369 H 0 0 0 0 0 0 1.1258 5.6751 1.0316 C 0 0 0 0 0 0 1.1034 4.2606 1.0458 O 0 0 0 0 0 0 1.6872 3.6768 -0.1112 C 0 0 0 0 0 0 1.6550 2.1616 -0.0556 C 0 0 0 0 0 0 2.6606 1.4085 -0.7171 C 0 0 0 0 0 0 2.6407 -0.0052 -0.6902 C 0 0 0 0 0 0 1.5945 -0.6318 0.0045 C 0 0 0 0 0 0 0.6112 0.0953 0.6417 C 0 0 0 0 0 0 0.6074 1.4988 0.6297 C 0 0 0 0 0 0 -0.2734 -0.7505 1.2276 O 0 0 0 0 0 0 0.1830 -2.0472 0.9328 C 0 0 0 0 0 0 1.3590 -1.9572 0.1698 O 0 0 0 0 0 0 1.2958 5.6740 3.4022 O 0 0 0 0 0 0 0.9417 15.3747 7.3834 S 0 0 0 0 0 0 1.9216 15.9496 6.4543 O 0 0 0 0 0 0 -0.3623 16.0078 7.6159 O 0 0 0 0 0 0 1.6994 15.2719 8.9003 N 0 0 0 0 0 0 2.3931 10.7361 6.6406 H 0 0 0 0 0 0 2.7307 13.1270 7.2521 H 0 0 0 0 0 0 -1.4454 13.9163 6.6003 H 0 0 0 0 0 0 -1.8195 11.5383 5.9839 H 0 0 0 0 0 0 -0.9575 9.2151 6.1412 H 0 0 0 0 0 0 0.7359 8.8888 6.4244 H 0 0 0 0 0 0 1.2791 9.6322 4.0759 H 0 0 0 0 0 0 -0.4187 9.9597 3.7830 H 0 0 0 0 0 0 1.2548 8.1072 2.2074 H 0 0 0 0 0 0 -0.4702 8.0241 1.8751 H 0 0 0 0 0 0 2.1476 6.0527 0.9558 H 0 0 0 0 0 0 0.5627 6.0500 0.1749 H 0 0 0 0 0 0 2.7221 4.0094 -0.2101 H 0 0 0 0 0 0 1.1526 3.9994 -1.0061 H 0 0 0 0 0 0 3.4541 1.9123 -1.2500 H 0 0 0 0 0 0 3.4009 -0.5893 -1.1882 H 0 0 0 0 0 0 -0.1758 2.0473 1.1301 H 0 0 0 0 0 0 -0.5789 -2.5850 0.3668 H 0 0 0 0 0 0 0.3883 -2.5852 1.8592 H 0 0 0 0 0 0 1.5649 4.7827 3.1800 H 0 0 0 0 0 0 0.9900 15.0898 9.6068 H 0 0 0 0 0 0 2.1560 16.1635 9.0843 H 0 0 0 0 0 0 0.0642 7.9135 3.9348 N 0 3 0 0 0 0 -0.8607 7.5929 4.1792 H 0 0 0 0 0 0 0.7300 7.2998 4.4009 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 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 51 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 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 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 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 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 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03293475 > 10_S_24_12_9_11 > 6.746 > 6.6919e-05 > 1 > 10_S_24_12_9_11 > 10_S_24_12_9_11 > ZINC03293475-256 $$$$ ZINC03294945 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 12.6387 -5.9686 1.1540 C 0 0 0 0 0 0 11.5105 -4.9990 1.5157 C 0 0 0 0 0 0 10.4424 -5.1635 0.5989 O 0 0 0 0 0 0 9.3479 -4.4029 0.7298 C 0 0 0 0 0 0 9.1673 -3.5567 1.6058 O 0 0 0 0 0 0 8.3024 -4.7083 -0.3423 C 0 0 0 0 0 0 7.1043 -3.7439 -0.3216 C 0 0 0 0 0 0 6.0568 -4.0980 -1.3866 C 0 0 0 0 0 0 4.9403 -3.1626 -1.3531 N 0 0 0 0 0 0 4.8608 -2.0271 -2.0596 C 0 0 0 0 0 0 5.7419 -1.6687 -2.8359 O 0 0 0 0 0 0 3.6105 -1.1671 -1.8774 C 0 0 0 0 0 0 2.5395 -1.6643 -0.4837 S 0 0 0 0 0 0 1.3159 -0.4041 -0.6267 C 0 0 0 0 0 0 1.2010 0.4788 -1.6242 N 0 0 0 0 0 0 0.1010 1.2732 -1.3139 N 0 0 0 0 0 0 -0.3679 0.8186 -0.1461 C 0 0 0 0 0 0 0.3564 -0.2238 0.2904 N 0 0 0 0 0 0 0.1723 -0.9745 1.4732 N 0 0 0 0 0 0 -1.5511 1.3939 0.5756 C 0 0 0 0 0 0 -1.2373 1.9011 1.9816 C 0 0 0 0 0 0 -1.7598 1.1851 3.0819 C 0 0 0 0 0 0 -1.4933 1.5958 4.3997 C 0 0 0 0 0 0 -0.7017 2.7331 4.6329 C 0 0 0 0 0 0 -0.1784 3.4652 3.5490 C 0 0 0 0 0 0 -0.4442 3.0585 2.2132 C 0 0 0 0 0 0 0.0940 3.8258 1.1515 C 0 0 0 0 0 0 0.8824 4.9625 1.4124 C 0 0 0 0 0 0 1.1424 5.3532 2.7378 C 0 0 0 0 0 0 0.6111 4.6057 3.8042 C 0 0 0 0 0 0 13.4759 -5.8635 1.8441 H 0 0 0 0 0 0 12.2960 -7.0025 1.1981 H 0 0 0 0 0 0 13.0096 -5.7791 0.1465 H 0 0 0 0 0 0 11.8727 -3.9703 1.4818 H 0 0 0 0 0 0 11.1602 -5.1902 2.5312 H 0 0 0 0 0 0 7.9598 -5.7325 -0.1971 H 0 0 0 0 0 0 8.7906 -4.6712 -1.3162 H 0 0 0 0 0 0 7.4611 -2.7251 -0.4849 H 0 0 0 0 0 0 6.6405 -3.7531 0.6661 H 0 0 0 0 0 0 5.6697 -5.1025 -1.2132 H 0 0 0 0 0 0 6.5121 -4.1092 -2.3794 H 0 0 0 0 0 0 4.1648 -3.3592 -0.7361 H 0 0 0 0 0 0 3.0371 -1.1996 -2.8043 H 0 0 0 0 0 0 3.9260 -0.1328 -1.7341 H 0 0 0 0 0 0 0.9210 -1.6538 1.5015 H 0 0 0 0 0 0 0.3163 -0.3390 2.2468 H 0 0 0 0 0 0 -1.9708 2.2084 -0.0154 H 0 0 0 0 0 0 -2.3254 0.6277 0.6164 H 0 0 0 0 0 0 -2.3671 0.3055 2.9212 H 0 0 0 0 0 0 -1.8964 1.0388 5.2332 H 0 0 0 0 0 0 -0.5010 3.0430 5.6482 H 0 0 0 0 0 0 -0.0809 3.5647 0.1193 H 0 0 0 0 0 0 1.2886 5.5348 0.5906 H 0 0 0 0 0 0 1.7477 6.2259 2.9362 H 0 0 0 0 0 0 0.8133 4.9134 4.8198 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 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 18 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 17 20 1 0 0 0 18 19 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 51 1 0 0 0 25 30 1 0 0 0 25 26 1 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 55 1 0 0 0 M END > ZINC03294945 > -6.01183 > 0.000106638 > 1 > ZINC03294945-257 $$$$ ZINC03295881 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.2828 0.1416 4.9043 C 0 0 0 0 0 0 1.6097 1.3919 4.3462 C 0 0 0 0 0 0 0.9537 1.8388 3.1831 C 0 0 0 0 0 0 -0.0328 1.0337 2.5735 C 0 0 0 0 0 0 -0.3608 -0.2181 3.1378 C 0 0 0 0 0 0 0.2970 -0.6621 4.3010 C 0 0 0 0 0 0 -0.7284 1.5060 1.3145 C 0 0 0 0 0 0 0.0287 1.0499 0.0576 C 0 0 0 0 0 0 0.0254 1.1071 -2.4376 C 0 0 0 0 0 0 -0.7928 1.6547 -3.5989 C 0 0 0 0 0 0 -1.8066 2.2954 -3.3351 O 0 0 0 0 0 0 -0.3755 1.4163 -4.8458 N 0 0 0 0 0 0 -1.0886 1.8973 -6.0266 C 0 0 0 0 0 0 -0.3768 1.4818 -7.3230 C 0 0 0 0 0 0 -1.1147 1.9809 -8.5498 C 0 0 0 0 0 0 -2.1128 1.1814 -9.1498 C 0 0 0 0 0 0 -2.8133 1.6547 -10.2773 C 0 0 0 0 0 0 -2.5165 2.9275 -10.7996 C 0 0 0 0 0 0 -1.5161 3.7269 -10.2143 C 0 0 0 0 0 0 -0.8156 3.2529 -9.0868 C 0 0 0 0 0 0 -3.4180 3.5177 -12.2291 S 0 0 0 0 0 0 -4.8525 3.5468 -11.9190 O 0 0 0 0 0 0 -2.7240 4.6955 -12.7651 O 0 0 0 0 0 0 -3.1863 2.2751 -13.3643 N 0 0 0 0 0 0 1.7838 -0.1984 5.8002 H 0 0 0 0 0 0 2.3620 2.0092 4.8175 H 0 0 0 0 0 0 1.2149 2.8049 2.7753 H 0 0 0 0 0 0 -1.1195 -0.8476 2.6949 H 0 0 0 0 0 0 0.0436 -1.6182 4.7376 H 0 0 0 0 0 0 -0.8088 2.5941 1.3476 H 0 0 0 0 0 0 -1.7500 1.1214 1.3151 H 0 0 0 0 0 0 0.1047 -0.0391 0.0493 H 0 0 0 0 0 0 1.0487 1.4382 0.0819 H 0 0 0 0 0 0 1.0381 1.5113 -2.4789 H 0 0 0 0 0 0 0.0859 0.0200 -2.5114 H 0 0 0 0 0 0 0.4668 0.8825 -5.0082 H 0 0 0 0 0 0 -2.1078 1.5049 -6.0217 H 0 0 0 0 0 0 -1.1730 2.9854 -5.9832 H 0 0 0 0 0 0 0.6416 1.8732 -7.3422 H 0 0 0 0 0 0 -0.2922 0.3955 -7.3812 H 0 0 0 0 0 0 -2.3522 0.2063 -8.7500 H 0 0 0 0 0 0 -3.5837 1.0585 -10.7459 H 0 0 0 0 0 0 -1.2981 4.7006 -10.6302 H 0 0 0 0 0 0 -0.0541 3.8749 -8.6382 H 0 0 0 0 0 0 -3.8815 2.3885 -14.0993 H 0 0 0 0 0 0 -2.2484 2.3592 -13.7495 H 0 0 0 0 0 0 -0.6388 1.5038 -1.1785 N 0 3 0 0 0 0 -0.7199 2.5122 -1.2041 H 0 0 0 0 0 0 -1.5872 1.1550 -1.2341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 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 45 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC03295881 > -31.8945 > 8.01177e-05 > 1 > ZINC03295881-258 $$$$ ZINC03303314 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6826 0.6227 -2.9483 C 0 0 0 0 0 0 -1.8740 1.7311 -3.2526 C 0 0 0 0 0 0 -1.6711 2.7391 -2.2923 C 0 0 0 0 0 0 -2.2863 2.6559 -1.0193 C 0 0 0 0 0 0 -3.0718 1.5155 -0.7062 C 0 0 0 0 0 0 -3.2734 0.5131 -1.6772 C 0 0 0 0 0 0 -3.6846 1.3224 0.6715 C 0 0 0 0 0 0 -2.9713 2.1487 1.7459 C 0 0 0 0 0 0 -2.8630 3.6103 1.3062 C 0 0 0 0 0 0 -2.0649 3.7795 -0.0082 C 0 0 2 0 0 0 -0.9984 3.7638 0.2253 H 0 0 0 0 0 0 -1.9903 6.2916 0.0663 C 0 0 0 0 0 0 -1.7750 7.3711 -0.9826 C 0 0 0 0 0 0 -1.7449 7.0224 -2.1602 O 0 0 0 0 0 0 -1.6213 8.6369 -0.5829 N 0 0 0 0 0 0 -1.4036 9.7410 -1.5144 C 0 0 0 0 0 0 -1.2292 11.0761 -0.7748 C 0 0 0 0 0 0 -1.0045 12.2238 -1.7398 C 0 0 0 0 0 0 0.3051 12.5541 -2.1538 C 0 0 0 0 0 0 0.5136 13.6069 -3.0675 C 0 0 0 0 0 0 -0.5902 14.3245 -3.5668 C 0 0 0 0 0 0 -1.8973 14.0088 -3.1515 C 0 0 0 0 0 0 -2.1052 12.9558 -2.2382 C 0 0 0 0 0 0 -0.3422 15.6613 -4.7314 S 0 0 0 0 0 0 1.0875 15.9945 -4.7623 O 0 0 0 0 0 0 -1.0914 15.3774 -5.9613 O 0 0 0 0 0 0 -1.1168 16.9714 -3.9762 N 0 0 0 0 0 0 -2.8361 -0.1546 -3.6847 H 0 0 0 0 0 0 -1.4046 1.7992 -4.2249 H 0 0 0 0 0 0 -1.0267 3.5650 -2.5588 H 0 0 0 0 0 0 -3.8737 -0.3575 -1.4489 H 0 0 0 0 0 0 -3.6510 0.2650 0.9416 H 0 0 0 0 0 0 -4.7406 1.5930 0.6220 H 0 0 0 0 0 0 -1.9741 1.7406 1.9207 H 0 0 0 0 0 0 -3.5075 2.0685 2.6929 H 0 0 0 0 0 0 -2.4210 4.2108 2.1028 H 0 0 0 0 0 0 -3.8814 3.9805 1.1753 H 0 0 0 0 0 0 -2.7497 6.5893 0.7907 H 0 0 0 0 0 0 -1.0492 6.1371 0.5966 H 0 0 0 0 0 0 -1.6433 8.8680 0.4004 H 0 0 0 0 0 0 -0.5193 9.5369 -2.1220 H 0 0 0 0 0 0 -2.2477 9.8070 -2.2043 H 0 0 0 0 0 0 -2.1087 11.2944 -0.1671 H 0 0 0 0 0 0 -0.3830 11.0246 -0.0878 H 0 0 0 0 0 0 1.1563 12.0028 -1.7802 H 0 0 0 0 0 0 1.5112 13.8646 -3.3941 H 0 0 0 0 0 0 -2.7281 14.5760 -3.5470 H 0 0 0 0 0 0 -3.1127 12.7145 -1.9304 H 0 0 0 0 0 0 -0.5131 17.3213 -3.2358 H 0 0 0 0 0 0 -1.2686 17.6926 -4.6786 H 0 0 0 0 0 0 -2.4010 5.0653 -0.6475 N 0 3 0 0 0 0 -3.3830 5.1025 -0.8752 H 0 0 0 0 0 0 -1.9174 5.1344 -1.5380 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 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 31 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 34 1 0 0 0 8 35 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 51 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 43 1 0 0 0 17 44 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 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03303314 > 10_S_51_4_9_11 > -33.9591 > 6.83002e-05 > 1 > 10_S_51_4_9_11 > 10_S_51_4_9_11 > ZINC03303314-259 $$$$ ZINC03307341 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.1632 -7.4677 -0.8012 C 0 0 0 0 0 0 6.1991 -5.9274 -0.7317 C 0 0 0 0 0 0 5.7567 -5.3610 -2.0925 C 0 0 0 0 0 0 7.6278 -5.4306 -0.4301 C 0 0 0 0 0 0 5.2487 -5.4266 0.2700 N 0 0 0 0 0 0 5.2351 -5.6550 1.5970 C 0 0 0 0 0 0 6.0659 -6.3588 2.1635 O 0 0 0 0 0 0 4.2146 -5.0187 2.1898 N 0 0 0 0 0 0 3.8791 -5.0003 3.4943 C 0 0 0 0 0 0 4.4584 -5.5941 4.4007 O 0 0 0 0 0 0 2.6509 -4.1623 3.8453 C 0 0 0 0 0 0 2.4607 -3.1471 2.8628 O 0 0 0 0 0 0 1.4013 -2.3287 2.9541 C 0 0 0 0 0 0 0.5468 -2.4238 3.8342 O 0 0 0 0 0 0 1.3645 -1.3066 1.8688 C 0 0 0 0 0 0 0.2397 -0.4539 1.7649 C 0 0 0 0 0 0 0.1785 0.5322 0.7596 C 0 0 0 0 0 0 1.2461 0.6716 -0.1454 C 0 0 0 0 0 0 2.3700 -0.1713 -0.0611 C 0 0 0 0 0 0 2.4297 -1.1576 0.9444 C 0 0 0 0 0 0 1.1806 1.9633 -1.3849 S 0 0 0 0 0 0 2.3683 1.8625 -2.2452 O 0 0 0 0 0 0 -0.1684 2.0015 -1.9647 O 0 0 0 0 0 0 1.3494 3.3952 -0.4629 N 0 0 1 0 0 0 2.6343 3.6761 0.1781 C 0 0 0 0 0 0 2.6882 3.0657 1.5391 C 0 0 0 0 0 0 1.8596 3.1132 2.6259 C 0 0 0 0 0 0 2.4511 2.2838 3.6188 C 0 0 0 0 0 0 3.5986 1.7930 3.0638 C 0 0 0 0 0 0 3.7551 2.2582 1.7943 O 0 0 0 0 0 0 5.1550 -7.8393 -0.9871 H 0 0 0 0 0 0 6.8021 -7.8417 -1.6020 H 0 0 0 0 0 0 6.5163 -7.9267 0.1232 H 0 0 0 0 0 0 5.7671 -4.2702 -2.0987 H 0 0 0 0 0 0 6.4207 -5.6927 -2.8922 H 0 0 0 0 0 0 4.7493 -5.6859 -2.3568 H 0 0 0 0 0 0 8.0152 -5.8424 0.5027 H 0 0 0 0 0 0 8.3228 -5.7263 -1.2169 H 0 0 0 0 0 0 7.6681 -4.3438 -0.3503 H 0 0 0 0 0 0 4.5226 -4.8437 -0.1088 H 0 0 0 0 0 0 3.6125 -4.4623 1.6115 H 0 0 0 0 0 0 2.7921 -3.7156 4.8315 H 0 0 0 0 0 0 1.7826 -4.8214 3.9022 H 0 0 0 0 0 0 -0.5813 -0.5477 2.4627 H 0 0 0 0 0 0 -0.6721 1.1939 0.6813 H 0 0 0 0 0 0 3.1871 -0.0428 -0.7563 H 0 0 0 0 0 0 3.3107 -1.7794 1.0023 H 0 0 0 0 0 0 0.9867 4.1869 -0.9883 H 0 0 0 0 0 0 3.4547 3.3151 -0.4444 H 0 0 0 0 0 0 2.7584 4.7556 0.2623 H 0 0 0 0 0 0 0.9357 3.6695 2.6891 H 0 0 0 0 0 0 2.0828 2.0713 4.6122 H 0 0 0 0 0 0 4.3791 1.1324 3.4134 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 9 10 2 0 0 0 9 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 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 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 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 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 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 M END > ZINC03307341 > -56.4138 > 0.000108012 > 1 > 24_R_21_25_48 > 24_R_21_25_48 > ZINC03307341-260 $$$$ ZINC03309011 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7837 1.8533 6.2355 C 0 0 0 0 0 0 -2.1483 0.7988 5.3776 C 0 0 0 0 0 0 -1.4951 0.6373 4.1406 C 0 0 0 0 0 0 -0.4750 1.5356 3.7568 C 0 0 0 0 0 0 -0.1049 2.5863 4.6252 C 0 0 0 0 0 0 -0.7608 2.7446 5.8610 C 0 0 0 0 0 0 0.2115 1.3747 2.4145 C 0 0 0 0 0 0 -0.1910 1.4116 -0.0194 C 0 0 0 0 0 0 -1.0991 1.9345 -1.1443 C 0 0 0 0 0 0 -1.1817 3.4003 -1.0842 N 0 0 0 0 0 0 -1.7225 3.8777 0.1941 C 0 0 0 0 0 0 -0.8504 3.3680 1.3623 C 0 0 0 0 0 0 -0.6299 4.1834 -2.0455 C 0 0 0 0 0 0 0.0226 3.6877 -2.9612 O 0 0 0 0 0 0 -0.8203 5.7073 -1.9871 C 0 0 0 0 0 0 -0.2765 6.3112 -3.1513 O 0 0 0 0 0 0 -0.2963 7.6449 -3.2760 C 0 0 0 0 0 0 -0.7683 8.3894 -2.4157 O 0 0 0 0 0 0 0.3108 8.1227 -4.5463 C 0 0 0 0 0 0 0.8468 7.2202 -5.4994 C 0 0 0 0 0 0 1.4217 7.7109 -6.6850 C 0 0 0 0 0 0 1.4656 9.0911 -6.9346 C 0 0 0 0 0 0 0.9169 9.9938 -6.0073 C 0 0 0 0 0 0 0.3518 9.5129 -4.8112 C 0 0 0 0 0 0 0.9206 11.3284 -6.2882 O 0 0 0 0 0 0 2.0738 9.5523 -8.0655 O 0 0 0 0 0 0 1.9603 6.8770 -7.6135 O 0 0 0 0 0 0 -2.2817 1.9720 7.1885 H 0 0 0 0 0 0 -2.9257 0.1092 5.6785 H 0 0 0 0 0 0 -1.7832 -0.1891 3.5059 H 0 0 0 0 0 0 0.6848 3.2768 4.3627 H 0 0 0 0 0 0 -0.4764 3.5452 6.5306 H 0 0 0 0 0 0 0.4150 0.3118 2.2687 H 0 0 0 0 0 0 1.1815 1.8761 2.4178 H 0 0 0 0 0 0 -0.1802 0.3201 -0.0403 H 0 0 0 0 0 0 0.8358 1.7375 -0.2000 H 0 0 0 0 0 0 -0.7374 1.5661 -2.1074 H 0 0 0 0 0 0 -2.1049 1.5224 -1.0469 H 0 0 0 0 0 0 -1.8082 4.9628 0.2551 H 0 0 0 0 0 0 -2.7439 3.5062 0.2972 H 0 0 0 0 0 0 0.1194 3.8694 1.3369 H 0 0 0 0 0 0 -1.3226 3.6540 2.3037 H 0 0 0 0 0 0 -1.8846 5.9388 -1.9129 H 0 0 0 0 0 0 -0.3170 6.0966 -1.1002 H 0 0 0 0 0 0 0.8319 6.1521 -5.3340 H 0 0 0 0 0 0 -0.0611 10.2167 -4.1016 H 0 0 0 0 0 0 0.7049 11.4989 -7.1938 H 0 0 0 0 0 0 2.4359 10.4126 -7.9067 H 0 0 0 0 0 0 2.2717 7.4258 -8.3244 H 0 0 0 0 0 0 -0.6421 1.8913 1.3142 N 0 3 0 0 0 0 -1.5503 1.4768 1.4732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 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 43 1 0 0 0 15 44 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 45 1 0 0 0 21 22 1 0 0 0 21 27 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 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03309011 > 18.4406 > 7.02866e-05 > 1 > ZINC03309011-261 $$$$ ZINC03311920 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.0681 1.2363 -0.5755 C 0 0 0 0 0 0 -4.1272 2.1823 -0.1254 C 0 0 0 0 0 0 -2.9939 2.4758 -0.9080 C 0 0 0 0 0 0 -2.7957 1.8232 -2.1442 C 0 0 0 0 0 0 -3.7416 0.8769 -2.5922 C 0 0 0 0 0 0 -4.8746 0.5837 -1.8084 C 0 0 0 0 0 0 -1.5705 2.1495 -2.9858 C 0 0 0 0 0 0 -0.2923 1.9333 -2.3043 N 0 0 0 0 0 0 0.6465 3.0336 -2.1456 C 0 0 0 0 0 0 1.5382 2.6349 -0.9487 C 0 0 2 0 0 0 2.5792 2.8665 -1.1742 H 0 0 0 0 0 0 1.3457 1.1142 -0.8146 C 0 0 0 0 0 0 0.0790 0.8513 -1.6066 C 0 0 0 0 0 0 -0.4932 -0.2344 -1.5809 O 0 0 0 0 0 0 1.1879 3.3484 0.3659 C 0 0 0 0 0 0 0.2182 4.0964 0.4744 O 0 0 0 0 0 0 2.0418 3.0469 1.3509 O 0 0 0 0 0 0 1.8506 3.6285 2.6398 C 0 0 0 0 0 0 2.9095 3.1122 3.6190 C 0 0 0 0 0 0 3.0183 3.6506 4.7181 O 0 0 0 0 0 0 3.6504 2.0685 3.2040 N 0 0 0 0 0 0 4.6907 1.3637 3.8671 C 0 0 0 0 0 0 5.3867 1.8639 4.9937 C 0 0 0 0 0 0 6.4194 1.1102 5.5855 C 0 0 0 0 0 0 6.7722 -0.1555 5.0653 C 0 0 0 0 0 0 6.0958 -0.6401 3.9267 C 0 0 0 0 0 0 5.0630 0.1118 3.3338 C 0 0 0 0 0 0 7.8782 -0.9651 5.6756 C 0 0 0 0 0 0 8.5823 -1.7138 5.0092 O 0 0 0 0 0 0 8.0045 -0.8823 6.9934 N 0 0 0 0 0 0 -5.9360 1.0086 0.0260 H 0 0 0 0 0 0 -4.2730 2.6822 0.8210 H 0 0 0 0 0 0 -2.2756 3.2023 -0.5544 H 0 0 0 0 0 0 -3.5983 0.3640 -3.5321 H 0 0 0 0 0 0 -5.5931 -0.1462 -2.1517 H 0 0 0 0 0 0 -1.6517 3.1836 -3.3219 H 0 0 0 0 0 0 -1.5756 1.5355 -3.8873 H 0 0 0 0 0 0 0.1293 3.9844 -2.0064 H 0 0 0 0 0 0 1.2444 3.1229 -3.0532 H 0 0 0 0 0 0 2.1722 0.5669 -1.2670 H 0 0 0 0 0 0 1.2243 0.7651 0.2118 H 0 0 0 0 0 0 1.9219 4.7162 2.5813 H 0 0 0 0 0 0 0.8628 3.3800 3.0323 H 0 0 0 0 0 0 3.3901 1.7285 2.2910 H 0 0 0 0 0 0 5.1569 2.8307 5.4157 H 0 0 0 0 0 0 6.9469 1.5237 6.4322 H 0 0 0 0 0 0 6.3728 -1.5977 3.5075 H 0 0 0 0 0 0 4.5598 -0.2892 2.4661 H 0 0 0 0 0 0 7.3662 -0.3115 7.5209 H 0 0 0 0 0 0 8.7173 -1.4396 7.4343 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 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 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 1 0 0 0 10 12 1 0 0 0 10 15 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 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 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 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 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03311920 > 10_S_15_9_12_11 > -39.4025 > 0.000110611 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC03311920-262 $$$$ ZINC03311922 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9513 -0.7715 -5.2844 C 0 0 0 0 0 0 4.8113 0.3436 -5.2877 C 0 0 0 0 0 0 4.9511 1.1308 -4.1280 C 0 0 0 0 0 0 4.2286 0.8066 -2.9603 C 0 0 0 0 0 0 3.3680 -0.3128 -2.9609 C 0 0 0 0 0 0 3.2295 -1.0994 -4.1206 C 0 0 0 0 0 0 4.3761 1.6488 -1.7013 C 0 0 0 0 0 0 3.1212 2.2119 -1.1981 N 0 0 0 0 0 0 2.6745 1.9091 0.1532 C 0 0 0 0 0 0 1.1488 2.1509 0.1385 C 0 0 1 0 0 0 0.8530 2.6809 1.0440 H 0 0 0 0 0 0 0.9098 3.0326 -1.0995 C 0 0 0 0 0 0 2.1829 2.8561 -1.9052 C 0 0 0 0 0 0 2.2912 3.2734 -3.0545 O 0 0 0 0 0 0 0.3066 0.8683 0.0662 C 0 0 0 0 0 0 0.8080 -0.2442 -0.0842 O 0 0 0 0 0 0 -1.0046 1.1146 0.1687 O 0 0 0 0 0 0 -1.9225 0.0238 0.1157 C 0 0 0 0 0 0 -3.3608 0.5377 0.2262 C 0 0 0 0 0 0 -4.2553 -0.2483 0.5301 O 0 0 0 0 0 0 -3.5472 1.8476 -0.0173 N 0 0 0 0 0 0 -4.7417 2.6160 0.0040 C 0 0 0 0 0 0 -6.0370 2.0550 -0.0994 C 0 0 0 0 0 0 -7.1757 2.8845 -0.0877 C 0 0 0 0 0 0 -7.0405 4.2864 0.0307 C 0 0 0 0 0 0 -5.7477 4.8452 0.1047 C 0 0 0 0 0 0 -4.6082 4.0176 0.0923 C 0 0 0 0 0 0 -8.2420 5.1855 0.0331 C 0 0 0 0 0 0 -8.2033 6.3265 -0.4105 O 0 0 0 0 0 0 -9.3329 4.7028 0.6132 N 0 0 0 0 0 0 3.8427 -1.3729 -6.1752 H 0 0 0 0 0 0 5.3610 0.5989 -6.1818 H 0 0 0 0 0 0 5.6067 1.9892 -4.1442 H 0 0 0 0 0 0 2.8090 -0.5703 -2.0721 H 0 0 0 0 0 0 2.5675 -1.9530 -4.1170 H 0 0 0 0 0 0 5.0582 2.4771 -1.8969 H 0 0 0 0 0 0 4.8525 1.0372 -0.9346 H 0 0 0 0 0 0 3.1621 2.5926 0.8490 H 0 0 0 0 0 0 2.9524 0.8962 0.4492 H 0 0 0 0 0 0 0.0450 2.7422 -1.6979 H 0 0 0 0 0 0 0.8003 4.0817 -0.8263 H 0 0 0 0 0 0 -1.8186 -0.5227 -0.8235 H 0 0 0 0 0 0 -1.7309 -0.6759 0.9315 H 0 0 0 0 0 0 -2.6904 2.3537 -0.1808 H 0 0 0 0 0 0 -6.1826 0.9900 -0.2032 H 0 0 0 0 0 0 -8.1508 2.4315 -0.1874 H 0 0 0 0 0 0 -5.6323 5.9183 0.1714 H 0 0 0 0 0 0 -3.6317 4.4752 0.1544 H 0 0 0 0 0 0 -9.3141 3.7871 1.0285 H 0 0 0 0 0 0 -10.1448 5.2961 0.6565 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 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 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 1 0 0 0 10 12 1 0 0 0 10 15 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 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 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 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 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03311922 > 10_R_15_9_12_11 > -39.3286 > 0.000136 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC03311922-263 $$$$ ZINC03315248 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.6756 2.4943 -1.1709 C 0 0 0 0 0 0 -3.2155 2.2541 -0.8474 C 0 0 0 0 0 0 -2.2397 2.3494 -1.8590 C 0 0 0 0 0 0 -0.8833 2.1232 -1.5566 C 0 0 0 0 0 0 -0.4841 1.8045 -0.2412 C 0 0 0 0 0 0 -1.4698 1.6986 0.7695 C 0 0 0 0 0 0 -2.8262 1.9249 0.4660 C 0 0 0 0 0 0 0.9015 1.5790 -0.0232 N 0 0 0 0 0 0 1.5943 1.5289 1.1273 C 0 0 0 0 0 0 1.1271 1.6999 2.2505 O 0 0 0 0 0 0 3.0912 1.2789 0.9687 C 0 0 0 0 0 0 3.7859 2.5314 0.6377 N 0 0 0 0 0 0 4.1993 3.3767 1.7632 C 0 0 0 0 0 0 4.0779 2.8259 -0.6499 C 0 0 0 0 0 0 3.6554 2.1292 -1.5776 O 0 0 0 0 0 0 4.9203 4.0746 -0.9554 C 0 0 0 0 0 0 5.1773 4.1535 -2.3510 O 0 0 0 0 0 0 5.8963 5.1718 -2.8389 C 0 0 0 0 0 0 6.3640 6.0677 -2.1345 O 0 0 0 0 0 0 6.0689 5.1044 -4.3189 C 0 0 0 0 0 0 5.5066 4.0604 -5.0911 C 0 0 0 0 0 0 5.6885 4.0251 -6.4873 C 0 0 0 0 0 0 6.4407 5.0234 -7.1408 C 0 0 0 0 0 0 6.9942 6.0755 -6.3728 C 0 0 0 0 0 0 6.8113 6.1101 -4.9766 C 0 0 0 0 0 0 6.5602 4.9234 -8.5543 N 0 0 0 0 0 0 7.4526 5.5091 -9.3798 C 0 0 0 0 0 0 8.3537 6.2544 -9.0018 O 0 0 0 0 0 0 7.3441 5.2243 -10.8796 C 0 0 0 0 0 0 6.3641 4.1876 -11.2293 C 0 0 0 0 0 0 5.5883 3.3711 -11.4940 N 0 0 0 0 0 0 -5.1570 1.5579 -1.4538 H 0 0 0 0 0 0 -5.2024 2.9052 -0.3092 H 0 0 0 0 0 0 -4.7816 3.1990 -1.9962 H 0 0 0 0 0 0 -2.5265 2.5952 -2.8713 H 0 0 0 0 0 0 -0.1510 2.2017 -2.3472 H 0 0 0 0 0 0 -1.2123 1.4381 1.7849 H 0 0 0 0 0 0 -3.5651 1.8407 1.2497 H 0 0 0 0 0 0 1.4688 1.5002 -0.8567 H 0 0 0 0 0 0 3.4789 0.8781 1.9062 H 0 0 0 0 0 0 3.2626 0.4911 0.2324 H 0 0 0 0 0 0 5.2844 3.3790 1.8738 H 0 0 0 0 0 0 3.8584 4.4048 1.6330 H 0 0 0 0 0 0 3.7759 3.0261 2.7059 H 0 0 0 0 0 0 4.3797 4.9637 -0.6259 H 0 0 0 0 0 0 5.8622 4.0217 -0.4067 H 0 0 0 0 0 0 4.9293 3.2753 -4.6227 H 0 0 0 0 0 0 5.2461 3.2146 -7.0488 H 0 0 0 0 0 0 7.5582 6.8748 -6.8297 H 0 0 0 0 0 0 7.2462 6.9215 -4.4095 H 0 0 0 0 0 0 5.9102 4.2806 -8.9838 H 0 0 0 0 0 0 7.0695 6.1414 -11.3997 H 0 0 0 0 0 0 8.3168 4.9105 -11.2576 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 14 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 16 45 1 0 0 0 16 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 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 29 53 1 0 0 0 30 31 3 0 0 0 M END > ZINC03315248 > -7.60284 > 0.000139919 > 1 > ZINC03315248-264 $$$$ ZINC03319105 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1984 6.5442 -6.9002 C 0 0 0 0 0 0 1.4158 6.6239 -7.4580 C 0 0 0 0 0 0 2.4531 7.6650 -7.0975 C 0 0 0 0 0 0 3.6407 7.0252 -6.5569 N 0 0 0 0 0 0 4.7717 7.6699 -6.2423 C 0 0 0 0 0 0 4.9106 8.8785 -6.4109 O 0 0 0 0 0 0 5.9169 6.8369 -5.6630 C 0 0 0 0 0 0 5.3960 5.6438 -5.0850 O 0 0 0 0 0 0 6.2382 4.7349 -4.5713 C 0 0 0 0 0 0 7.4631 4.8556 -4.5910 O 0 0 0 0 0 0 5.5328 3.5584 -3.9846 C 0 0 0 0 0 0 6.2915 2.4680 -3.5037 C 0 0 0 0 0 0 5.6579 1.3426 -2.9425 C 0 0 0 0 0 0 4.2515 1.2917 -2.8409 C 0 0 0 0 0 0 3.4883 2.3714 -3.3297 C 0 0 0 0 0 0 4.1213 3.4968 -3.8936 C 0 0 0 0 0 0 3.6171 0.2378 -2.2980 N 0 0 0 0 0 0 4.1579 -0.8580 -1.0823 S 0 0 0 0 0 0 5.2469 -1.6363 -1.6898 O 0 0 0 0 0 0 2.9294 -1.5006 -0.5954 O 0 0 0 0 0 0 4.8051 0.2174 0.1934 C 0 0 0 0 0 0 3.9101 0.9184 1.0239 C 0 0 0 0 0 0 4.4136 1.7829 2.0160 C 0 0 0 0 0 0 5.8045 1.9438 2.1750 C 0 0 0 0 0 0 6.7013 1.2477 1.3198 C 0 0 0 0 0 0 6.1961 0.3730 0.3400 C 0 0 0 0 0 0 8.0636 1.4048 1.4317 O 0 0 0 0 0 0 8.4651 2.5463 2.1813 C 0 0 0 0 0 0 7.6436 2.6233 3.4776 C 0 0 0 0 0 0 6.2658 2.7872 3.1589 O 0 0 0 0 0 0 -0.1168 7.2396 -6.1354 H 0 0 0 0 0 0 -0.5037 5.7804 -7.2023 H 0 0 0 0 0 0 1.6936 5.9124 -8.2234 H 0 0 0 0 0 0 2.0525 8.3705 -6.3670 H 0 0 0 0 0 0 2.7106 8.2377 -7.9906 H 0 0 0 0 0 0 3.6101 6.0362 -6.3613 H 0 0 0 0 0 0 6.4456 7.4254 -4.9108 H 0 0 0 0 0 0 6.6210 6.6070 -6.4648 H 0 0 0 0 0 0 7.3708 2.4862 -3.5690 H 0 0 0 0 0 0 6.2686 0.5183 -2.6045 H 0 0 0 0 0 0 2.4098 2.3532 -3.2681 H 0 0 0 0 0 0 3.5068 4.3117 -4.2470 H 0 0 0 0 0 0 2.6230 0.1841 -2.4437 H 0 0 0 0 0 0 2.8459 0.7845 0.8955 H 0 0 0 0 0 0 3.7349 2.3196 2.6626 H 0 0 0 0 0 0 6.8700 -0.1684 -0.3072 H 0 0 0 0 0 0 9.5280 2.4635 2.4087 H 0 0 0 0 0 0 8.3317 3.4487 1.5828 H 0 0 0 0 0 0 7.7809 1.7227 4.0779 H 0 0 0 0 0 0 7.9688 3.4686 4.0842 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 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 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 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 1 0 0 0 17 43 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 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 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 M END > ZINC03319105 > -29.6583 > 5.76981e-05 > 1 > ZINC03319105-265 $$$$ ZINC03320483 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.8652 5.8924 -9.1480 C 0 0 0 0 0 0 -2.5861 4.5388 -8.8179 O 0 0 0 0 0 0 -2.5876 3.5995 -9.8306 C 0 0 0 0 0 0 -2.7129 3.9411 -11.2024 C 0 0 0 0 0 0 -2.7255 2.9432 -12.1952 C 0 0 0 0 0 0 -2.6161 1.5890 -11.8355 C 0 0 0 0 0 0 -2.4876 1.2366 -10.4802 C 0 0 0 0 0 0 -2.4647 2.2302 -9.4776 C 0 0 0 0 0 0 -2.3229 1.8030 -8.0853 C 0 0 0 0 0 0 -3.0927 0.8591 -7.5226 N 0 0 0 0 0 0 -2.6627 0.7204 -6.2069 N 0 0 0 0 0 0 -1.6513 1.5787 -6.0603 C 0 0 0 0 0 0 -1.4147 2.2450 -7.1966 N 0 0 0 0 0 0 -0.4073 3.2150 -7.4051 N 0 0 0 0 0 0 -0.7125 1.8409 -4.5905 S 0 0 0 0 0 0 -1.6189 0.7127 -3.4764 C 0 0 0 0 0 0 -1.0773 0.6617 -2.0483 C 0 0 0 0 0 0 -1.7474 0.1512 -1.1553 O 0 0 0 0 0 0 0.1359 1.1836 -1.8263 N 0 0 0 0 0 0 0.8157 1.2022 -0.5362 C 0 0 0 0 0 0 0.2703 2.3098 0.3804 C 0 0 0 0 0 0 0.9992 2.3537 1.7096 C 0 0 0 0 0 0 0.5844 1.5221 2.7658 C 0 0 0 0 0 0 1.2626 1.5547 3.9974 C 0 0 0 0 0 0 2.3677 2.4210 4.1902 C 0 0 0 0 0 0 2.7877 3.2588 3.1305 C 0 0 0 0 0 0 2.0971 3.2178 1.8927 C 0 0 0 0 0 0 3.8692 4.0807 3.3738 O 0 0 0 0 0 0 4.3041 4.9530 2.3426 C 0 0 0 0 0 0 3.0768 2.5015 5.3713 O 0 0 0 0 0 0 2.6774 1.6805 6.4578 C 0 0 0 0 0 0 -2.8977 6.4855 -8.2341 H 0 0 0 0 0 0 -2.0884 6.3152 -9.7864 H 0 0 0 0 0 0 -3.8340 5.9932 -9.6395 H 0 0 0 0 0 0 -2.8040 4.9668 -11.5248 H 0 0 0 0 0 0 -2.8242 3.2178 -13.2357 H 0 0 0 0 0 0 -2.6319 0.8210 -12.5959 H 0 0 0 0 0 0 -2.4066 0.1952 -10.2017 H 0 0 0 0 0 0 -0.8527 3.9833 -7.8912 H 0 0 0 0 0 0 -0.1355 3.5503 -6.4915 H 0 0 0 0 0 0 -1.5932 -0.2981 -3.8849 H 0 0 0 0 0 0 -2.6665 1.0139 -3.4365 H 0 0 0 0 0 0 0.6047 1.5872 -2.6252 H 0 0 0 0 0 0 0.7150 0.2285 -0.0522 H 0 0 0 0 0 0 1.8815 1.3533 -0.7094 H 0 0 0 0 0 0 0.3525 3.2812 -0.1087 H 0 0 0 0 0 0 -0.7931 2.1534 0.5699 H 0 0 0 0 0 0 -0.2554 0.8539 2.6346 H 0 0 0 0 0 0 0.9134 0.9013 4.7812 H 0 0 0 0 0 0 2.3968 3.8437 1.0671 H 0 0 0 0 0 0 4.6337 4.3977 1.4636 H 0 0 0 0 0 0 3.5196 5.6549 2.0568 H 0 0 0 0 0 0 5.1525 5.5358 2.7007 H 0 0 0 0 0 0 3.3330 1.8675 7.3082 H 0 0 0 0 0 0 1.6575 1.9044 6.7730 H 0 0 0 0 0 0 2.7566 0.6218 6.2077 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 37 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 14 40 1 0 0 0 15 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 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 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03320483 > 23.0452 > 0.000113271 > 1 > ZINC03320483-266 $$$$ ZINC03322733 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6824 1.5003 1.0081 C 0 0 0 0 0 0 -1.3414 2.1642 0.7720 C 0 0 0 0 0 0 -0.2055 1.3805 0.4838 C 0 0 0 0 0 0 1.0438 1.9966 0.2784 C 0 0 0 0 0 0 1.1601 3.3980 0.3565 C 0 0 0 0 0 0 0.0275 4.1913 0.6376 C 0 0 0 0 0 0 -1.2213 3.5673 0.8520 C 0 0 0 0 0 0 0.1599 5.6446 0.7092 C 0 0 0 0 0 0 1.1255 6.2333 1.4231 N 0 0 0 0 0 0 0.9386 7.5870 1.2755 N 0 0 0 0 0 0 -0.1188 7.7143 0.4750 C 0 0 0 0 0 0 -0.6379 6.5362 0.0782 N 0 0 0 0 0 0 -1.7646 6.2993 -0.8109 C 0 0 0 0 0 0 -0.8020 9.2570 -0.0425 S 0 0 0 0 0 0 0.2740 10.3860 0.9105 C 0 0 0 0 0 0 -0.0376 11.8712 0.7272 C 0 0 0 0 0 0 0.6030 12.7137 1.3495 O 0 0 0 0 0 0 -1.0149 12.2015 -0.1267 N 0 0 0 0 0 0 -1.4577 13.5624 -0.4071 C 0 0 0 0 0 0 -0.4865 14.2987 -1.3455 C 0 0 0 0 0 0 -0.9616 15.7034 -1.6643 C 0 0 0 0 0 0 -1.6728 15.9603 -2.8569 C 0 0 0 0 0 0 -2.1174 17.2662 -3.1450 C 0 0 0 0 0 0 -1.8533 18.3092 -2.2375 C 0 0 0 0 0 0 -1.1422 18.0625 -1.0473 C 0 0 0 0 0 0 -0.6970 16.7562 -0.7611 C 0 0 0 0 0 0 -2.4116 19.9648 -2.6281 S 0 0 0 0 0 0 -3.8512 19.9414 -2.9160 O 0 0 0 0 0 0 -1.8410 20.9022 -1.6521 O 0 0 0 0 0 0 -1.6269 20.2862 -4.1004 N 0 0 0 0 0 0 -2.8021 1.2612 2.0652 H 0 0 0 0 0 0 -3.5014 2.1549 0.7088 H 0 0 0 0 0 0 -2.7655 0.5758 0.4359 H 0 0 0 0 0 0 -0.2848 0.3040 0.4264 H 0 0 0 0 0 0 1.9151 1.3942 0.0648 H 0 0 0 0 0 0 2.1210 3.8692 0.2043 H 0 0 0 0 0 0 -2.0866 4.1692 1.0881 H 0 0 0 0 0 0 -2.6934 6.3324 -0.2416 H 0 0 0 0 0 0 -1.7964 7.0600 -1.5909 H 0 0 0 0 0 0 -1.6704 5.3266 -1.2939 H 0 0 0 0 0 0 0.1923 10.1500 1.9722 H 0 0 0 0 0 0 1.3135 10.2199 0.6258 H 0 0 0 0 0 0 -1.4890 11.4344 -0.5828 H 0 0 0 0 0 0 -2.4491 13.5170 -0.8586 H 0 0 0 0 0 0 -1.5678 14.1126 0.5297 H 0 0 0 0 0 0 0.5038 14.3613 -0.8910 H 0 0 0 0 0 0 -0.3609 13.7396 -2.2735 H 0 0 0 0 0 0 -1.8809 15.1609 -3.5538 H 0 0 0 0 0 0 -2.6627 17.4807 -4.0530 H 0 0 0 0 0 0 -0.9445 18.8730 -0.3606 H 0 0 0 0 0 0 -0.1541 16.5641 0.1543 H 0 0 0 0 0 0 -2.0618 21.1076 -4.5142 H 0 0 0 0 0 0 -0.6432 20.4612 -3.9093 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 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 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 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 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 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 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 M END > ZINC03322733 > -31.0983 > 8.42231e-05 > 1 > ZINC03322733-267 $$$$ ZINC03323428 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -8.5957 -2.5301 -1.3991 C 0 0 0 0 0 0 -7.5062 -1.5983 -0.8658 C 0 0 0 0 0 0 -6.2682 -1.9783 -1.4495 O 0 0 0 0 0 0 -5.1407 -1.2575 -1.1243 C 0 0 0 0 0 0 -3.9398 -1.6391 -1.7517 C 0 0 0 0 0 0 -2.7347 -0.9633 -1.4829 C 0 0 0 0 0 0 -2.7110 0.1116 -0.5635 C 0 0 0 0 0 0 -3.9146 0.5061 0.0569 C 0 0 0 0 0 0 -5.1186 -0.1723 -0.2149 C 0 0 0 0 0 0 -1.5390 0.8529 -0.2536 N 0 0 0 0 0 0 -0.2504 0.5010 -0.4017 C 0 0 0 0 0 0 0.1315 -0.6244 -0.7373 O 0 0 0 0 0 0 0.7525 1.5533 0.0200 C 0 0 0 0 0 0 0.4503 2.9191 -0.2068 C 0 0 0 0 0 0 1.3482 3.9336 0.1690 C 0 0 0 0 0 0 2.5734 3.5969 0.7654 C 0 0 0 0 0 0 2.9063 2.2477 0.9770 C 0 0 0 0 0 0 2.0094 1.2125 0.6109 C 0 0 0 0 0 0 2.3476 -0.1647 0.7711 N 0 0 0 0 0 0 3.2772 -0.7536 1.5368 C 0 0 0 0 0 0 4.0423 -0.1800 2.3102 O 0 0 0 0 0 0 3.3763 -2.2720 1.4540 C 0 0 0 0 0 0 4.3528 -3.8714 3.0935 C 0 0 0 0 0 0 5.5775 -4.1341 3.9844 C 0 0 0 0 0 0 6.8717 -4.3041 3.1606 C 0 0 0 0 0 0 7.0388 -3.0985 2.2119 C 0 0 0 0 0 0 5.7861 -2.8637 1.3538 C 0 0 0 0 0 0 8.0772 -4.3931 4.1017 C 0 0 0 0 0 0 8.3218 -3.4693 4.8635 O 0 0 0 0 0 0 8.8356 -5.4796 4.0703 N 0 0 0 0 0 0 -8.6720 -2.4601 -2.4844 H 0 0 0 0 0 0 -8.3806 -3.5682 -1.1450 H 0 0 0 0 0 0 -9.5685 -2.2762 -0.9777 H 0 0 0 0 0 0 -7.4556 -1.6781 0.2212 H 0 0 0 0 0 0 -7.7487 -0.5661 -1.1235 H 0 0 0 0 0 0 -3.9481 -2.4592 -2.4548 H 0 0 0 0 0 0 -1.8457 -1.2833 -2.0048 H 0 0 0 0 0 0 -3.9306 1.3307 0.7546 H 0 0 0 0 0 0 -6.0143 0.1601 0.2871 H 0 0 0 0 0 0 -1.6879 1.7567 0.1663 H 0 0 0 0 0 0 -0.4730 3.2107 -0.6873 H 0 0 0 0 0 0 1.1024 4.9716 -0.0093 H 0 0 0 0 0 0 3.2681 4.3754 1.0479 H 0 0 0 0 0 0 3.8718 2.0387 1.4113 H 0 0 0 0 0 0 1.7353 -0.7743 0.2326 H 0 0 0 0 0 0 2.4667 -2.6826 1.8956 H 0 0 0 0 0 0 3.4090 -2.6042 0.4147 H 0 0 0 0 0 0 3.4838 -3.6923 3.7294 H 0 0 0 0 0 0 4.1280 -4.7532 2.4906 H 0 0 0 0 0 0 5.4067 -5.0251 4.5917 H 0 0 0 0 0 0 5.6887 -3.3108 4.6943 H 0 0 0 0 0 0 6.8048 -5.2199 2.5705 H 0 0 0 0 0 0 7.9044 -3.2539 1.5650 H 0 0 0 0 0 0 7.2577 -2.1942 2.7851 H 0 0 0 0 0 0 5.6431 -3.6964 0.6628 H 0 0 0 0 0 0 5.9315 -1.9692 0.7448 H 0 0 0 0 0 0 8.6546 -6.2530 3.4513 H 0 0 0 0 0 0 9.6231 -5.5068 4.7033 H 0 0 0 0 0 0 4.5798 -2.7026 2.2065 N 0 3 0 0 0 0 4.7532 -1.8861 2.7925 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 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 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 41 1 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 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 59 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 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 55 1 0 0 0 27 56 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03323428 > -11.555 > 6.19445e-05 > 1 > ZINC03323428-268 $$$$ ZINC03325415 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0425 -2.9205 -1.9704 C 0 0 0 0 0 0 -0.1672 -2.0628 -2.3664 C 0 0 1 0 0 0 -0.3970 -2.2884 -3.4104 H 0 0 0 0 0 0 -1.4069 -2.4058 -1.5171 C 0 0 0 0 0 0 -2.6789 -1.6488 -1.9358 C 0 0 0 0 0 0 -3.8848 -2.0779 -1.1229 C 0 0 0 0 0 0 -4.7164 -3.1197 -1.5842 C 0 0 0 0 0 0 -5.8330 -3.5215 -0.8255 C 0 0 0 0 0 0 -6.1211 -2.8840 0.3969 C 0 0 0 0 0 0 -5.2917 -1.8445 0.8607 C 0 0 0 0 0 0 -4.1749 -1.4422 0.1024 C 0 0 0 0 0 0 0.1804 -0.6506 -2.2296 N 0 0 0 0 0 0 -0.0071 0.3021 -3.1543 C 0 0 0 0 0 0 -0.5080 0.0763 -4.2523 O 0 0 0 0 0 0 0.4312 1.7193 -2.7923 C 0 0 0 0 0 0 0.4503 2.0575 -0.9985 S 0 0 0 0 0 0 0.9095 3.7573 -1.0561 C 0 0 0 0 0 0 1.3659 4.4154 -2.1249 N 0 0 0 0 0 0 1.6067 5.7195 -1.7010 N 0 0 0 0 0 0 1.2777 5.7588 -0.4028 C 0 0 0 0 0 0 0.8510 4.5567 0.0175 N 0 0 0 0 0 0 0.4282 4.1889 1.3161 N 0 0 0 0 0 0 1.3922 6.9671 0.4833 C 0 0 1 0 0 0 0.7778 6.8229 1.3729 H 0 0 0 0 0 0 2.8446 7.2600 0.8945 C 0 0 0 0 0 0 2.8742 8.3833 1.7704 O 0 0 0 0 0 0 2.1133 9.4505 1.3495 C 0 0 0 0 0 0 2.3204 10.7106 1.9427 C 0 0 0 0 0 0 1.5691 11.8254 1.5222 C 0 0 0 0 0 0 0.6052 11.6822 0.5054 C 0 0 0 0 0 0 0.3850 10.4220 -0.0839 C 0 0 0 0 0 0 1.1239 9.3013 0.3413 C 0 0 0 0 0 0 0.8758 8.0805 -0.2424 O 0 0 0 0 0 0 1.3264 -2.7627 -0.9295 H 0 0 0 0 0 0 0.8266 -3.9820 -2.0968 H 0 0 0 0 0 0 1.9079 -2.6899 -2.5931 H 0 0 0 0 0 0 -1.6013 -3.4765 -1.5962 H 0 0 0 0 0 0 -1.2018 -2.2149 -0.4630 H 0 0 0 0 0 0 -2.5423 -0.5734 -1.8178 H 0 0 0 0 0 0 -2.8801 -1.8120 -2.9956 H 0 0 0 0 0 0 -4.5008 -3.6136 -2.5208 H 0 0 0 0 0 0 -6.4688 -4.3187 -1.1821 H 0 0 0 0 0 0 -6.9781 -3.1922 0.9780 H 0 0 0 0 0 0 -5.5126 -1.3554 1.7982 H 0 0 0 0 0 0 -3.5420 -0.6448 0.4640 H 0 0 0 0 0 0 0.5731 -0.3421 -1.3523 H 0 0 0 0 0 0 1.4256 1.8870 -3.2070 H 0 0 0 0 0 0 -0.2417 2.4250 -3.2816 H 0 0 0 0 0 0 -0.5825 4.1781 1.3024 H 0 0 0 0 0 0 0.7255 3.2324 1.4564 H 0 0 0 0 0 0 3.2744 6.4016 1.4111 H 0 0 0 0 0 0 3.4658 7.4553 0.0189 H 0 0 0 0 0 0 3.0661 10.8222 2.7161 H 0 0 0 0 0 0 1.7371 12.7914 1.9763 H 0 0 0 0 0 0 0.0326 12.5379 0.1778 H 0 0 0 0 0 0 -0.3569 10.3106 -0.8610 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 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 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 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 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 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 33 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 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 33 1 0 0 0 M END > ZINC03325415 > 2_S_12_4_1_3 > 23_S_33_25_20_24 > 16.9067 > 0.000123906 > 1 > 2_S_12_4_1_3 > 23_S_33_25_20_24 > 2_S_12_4_1_3 > 23_S_33_25_20_24 > ZINC03325415-269 $$$$ ZINC03325417 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.3027 -4.0430 0.3447 C 0 0 0 0 0 0 4.9954 -2.5824 0.7031 C 0 0 2 0 0 0 4.1636 -2.5904 1.4115 H 0 0 0 0 0 0 4.5628 -1.7743 -0.5361 C 0 0 0 0 0 0 4.1448 -0.3275 -0.2224 C 0 0 0 0 0 0 3.6553 0.3998 -1.4597 C 0 0 0 0 0 0 2.2839 0.3937 -1.7895 C 0 0 0 0 0 0 1.8311 1.0647 -2.9422 C 0 0 0 0 0 0 2.7477 1.7427 -3.7691 C 0 0 0 0 0 0 4.1178 1.7492 -3.4431 C 0 0 0 0 0 0 4.5713 1.0785 -2.2904 C 0 0 0 0 0 0 6.1723 -1.9838 1.3276 N 0 0 0 0 0 0 6.1919 -1.2961 2.4786 C 0 0 0 0 0 0 5.1853 -1.0929 3.1514 O 0 0 0 0 0 0 7.5421 -0.7544 2.9419 C 0 0 0 0 0 0 8.7234 -0.4446 1.5852 S 0 0 0 0 0 0 10.0525 0.2126 2.5366 C 0 0 0 0 0 0 10.1481 0.2066 3.8688 N 0 0 0 0 0 0 11.3567 0.8276 4.1717 N 0 0 0 0 0 0 11.9102 1.1636 2.9987 C 0 0 0 0 0 0 11.1203 0.7966 1.9763 N 0 0 0 0 0 0 11.3442 0.9863 0.5927 N 0 0 0 0 0 0 13.2216 1.8785 2.8332 C 0 0 1 0 0 0 13.5797 1.7457 1.8115 H 0 0 0 0 0 0 13.1201 3.3777 3.1593 C 0 0 0 0 0 0 14.3817 4.0002 2.9341 O 0 0 0 0 0 0 15.4538 3.3148 3.4591 C 0 0 0 0 0 0 16.6881 3.9793 3.5918 C 0 0 0 0 0 0 17.7994 3.3101 4.1406 C 0 0 0 0 0 0 17.6791 1.9704 4.5582 C 0 0 0 0 0 0 16.4504 1.2964 4.4174 C 0 0 0 0 0 0 15.3395 1.9561 3.8576 C 0 0 0 0 0 0 14.1569 1.2670 3.7188 O 0 0 0 0 0 0 6.1178 -4.1194 -0.3755 H 0 0 0 0 0 0 5.5829 -4.6140 1.2308 H 0 0 0 0 0 0 4.4296 -4.5299 -0.0913 H 0 0 0 0 0 0 3.7208 -2.2814 -1.0096 H 0 0 0 0 0 0 5.3643 -1.7678 -1.2760 H 0 0 0 0 0 0 4.9796 0.2299 0.2034 H 0 0 0 0 0 0 3.3602 -0.3203 0.5357 H 0 0 0 0 0 0 1.5752 -0.1251 -1.1600 H 0 0 0 0 0 0 0.7799 1.0594 -3.1915 H 0 0 0 0 0 0 2.3996 2.2577 -4.6527 H 0 0 0 0 0 0 4.8209 2.2693 -4.0771 H 0 0 0 0 0 0 5.6236 1.0863 -2.0462 H 0 0 0 0 0 0 7.0557 -2.0611 0.8450 H 0 0 0 0 0 0 7.3734 0.1748 3.4881 H 0 0 0 0 0 0 7.9731 -1.4655 3.6474 H 0 0 0 0 0 0 11.6100 0.0878 0.2136 H 0 0 0 0 0 0 10.4487 1.2194 0.1842 H 0 0 0 0 0 0 12.3749 3.8559 2.5234 H 0 0 0 0 0 0 12.8094 3.5314 4.1941 H 0 0 0 0 0 0 16.7776 5.0095 3.2801 H 0 0 0 0 0 0 18.7421 3.8272 4.2464 H 0 0 0 0 0 0 18.5293 1.4580 4.9851 H 0 0 0 0 0 0 16.3586 0.2677 4.7339 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 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 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 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 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 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 33 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 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 33 1 0 0 0 M END > ZINC03325417 > 2_R_12_4_1_3 > 23_S_33_25_20_24 > 16.8835 > 9.70094e-05 > 1 > 2_R_12_4_1_3 > 23_S_33_25_20_24 > 2_R_12_4_1_3 > 23_S_33_25_20_24 > ZINC03325417-270 $$$$ ZINC03325420 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.3471 -0.2768 0.5043 C 0 0 0 0 0 0 5.9383 -0.7997 0.8169 C 0 0 1 0 0 0 5.4838 -0.1034 1.5257 H 0 0 0 0 0 0 5.0566 -0.8422 -0.4467 C 0 0 0 0 0 0 3.6016 -1.2633 -0.1782 C 0 0 0 0 0 0 2.7582 -1.2146 -1.4374 C 0 0 0 0 0 0 2.6931 -2.3369 -2.2894 C 0 0 0 0 0 0 1.9144 -2.2901 -3.4622 C 0 0 0 0 0 0 1.1993 -1.1211 -3.7872 C 0 0 0 0 0 0 1.2636 0.0014 -2.9390 C 0 0 0 0 0 0 2.0421 -0.0447 -1.7661 C 0 0 0 0 0 0 6.0417 -2.1253 1.4218 N 0 0 0 0 0 0 5.4401 -2.5272 2.5507 C 0 0 0 0 0 0 4.7148 -1.7947 3.2174 O 0 0 0 0 0 0 5.6881 -3.9665 2.9962 C 0 0 0 0 0 0 6.0901 -5.1082 1.6298 S 0 0 0 0 0 0 6.2164 -6.5992 2.5595 C 0 0 0 0 0 0 6.2376 -6.6997 3.8912 N 0 0 0 0 0 0 6.3473 -8.0585 4.1739 N 0 0 0 0 0 0 6.3882 -8.6857 2.9906 C 0 0 0 0 0 0 6.3051 -7.8043 1.9806 N 0 0 0 0 0 0 6.2999 -8.0712 0.5917 N 0 0 0 0 0 0 6.4854 -10.1734 2.8022 C 0 0 2 0 0 0 6.8151 -10.3885 1.7849 H 0 0 0 0 0 0 5.1542 -10.8905 3.0815 C 0 0 0 0 0 0 5.3048 -12.2859 2.8362 O 0 0 0 0 0 0 6.4416 -12.8380 3.3818 C 0 0 0 0 0 0 6.5326 -14.2387 3.4929 C 0 0 0 0 0 0 7.6760 -14.8329 4.0617 C 0 0 0 0 0 0 8.7348 -14.0257 4.5210 C 0 0 0 0 0 0 8.6550 -12.6245 4.4020 C 0 0 0 0 0 0 7.5201 -12.0253 3.8224 C 0 0 0 0 0 0 7.4775 -10.6552 3.7059 O 0 0 0 0 0 0 7.3059 0.7288 0.0841 H 0 0 0 0 0 0 7.9563 -0.2254 1.4077 H 0 0 0 0 0 0 7.8645 -0.9140 -0.2136 H 0 0 0 0 0 0 5.4971 -1.5115 -1.1868 H 0 0 0 0 0 0 5.0501 0.1484 -0.9037 H 0 0 0 0 0 0 3.1582 -0.6158 0.5798 H 0 0 0 0 0 0 3.5632 -2.2738 0.2296 H 0 0 0 0 0 0 3.2401 -3.2362 -2.0461 H 0 0 0 0 0 0 1.8651 -3.1512 -4.1126 H 0 0 0 0 0 0 0.6014 -1.0853 -4.6863 H 0 0 0 0 0 0 0.7151 0.8984 -3.1875 H 0 0 0 0 0 0 2.0875 0.8205 -1.1203 H 0 0 0 0 0 0 6.5899 -2.8237 0.9414 H 0 0 0 0 0 0 6.5008 -3.9651 3.7233 H 0 0 0 0 0 0 4.7978 -4.3272 3.5132 H 0 0 0 0 0 0 5.6367 -7.4300 0.1766 H 0 0 0 0 0 0 7.2116 -7.8118 0.2406 H 0 0 0 0 0 0 4.8318 -10.7269 4.1111 H 0 0 0 0 0 0 4.3696 -10.5031 2.4313 H 0 0 0 0 0 0 5.7166 -14.8571 3.1492 H 0 0 0 0 0 0 7.7373 -15.9080 4.1508 H 0 0 0 0 0 0 9.6097 -14.4802 4.9632 H 0 0 0 0 0 0 9.4683 -12.0050 4.7504 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 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 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 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 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 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 33 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 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 33 1 0 0 0 M END > ZINC03325420 > 2_S_12_4_1_3 > 23_R_33_25_20_24 > 16.8835 > 0.00014016 > 1 > 2_S_12_4_1_3 > 23_R_33_25_20_24 > 2_S_12_4_1_3 > 23_R_33_25_20_24 > ZINC03325420-271 $$$$ ZINC03325422 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5988 -4.7976 -2.1576 C 0 0 0 0 0 0 2.6495 -3.7249 -2.4759 C 0 0 2 0 0 0 2.9664 -3.8783 -3.5102 H 0 0 0 0 0 0 3.8887 -3.8593 -1.5692 C 0 0 0 0 0 0 5.0199 -2.8737 -1.9088 C 0 0 0 0 0 0 6.2434 -3.0978 -1.0416 C 0 0 0 0 0 0 6.3535 -2.4517 0.2075 C 0 0 0 0 0 0 7.4871 -2.6642 1.0160 C 0 0 0 0 0 0 8.5135 -3.5239 0.5788 C 0 0 0 0 0 0 8.4055 -4.1714 -0.6672 C 0 0 0 0 0 0 7.2721 -3.9593 -1.4762 C 0 0 0 0 0 0 2.0440 -2.4032 -2.3342 N 0 0 0 0 0 0 2.0988 -1.4089 -3.2320 C 0 0 0 0 0 0 2.6846 -1.5118 -4.3061 O 0 0 0 0 0 0 1.3926 -0.1044 -2.8699 C 0 0 0 0 0 0 1.2259 0.1786 -1.0742 S 0 0 0 0 0 0 0.4678 1.7679 -1.1275 C 0 0 0 0 0 0 -0.0491 2.3596 -2.2076 N 0 0 0 0 0 0 -0.5437 3.5871 -1.7753 N 0 0 0 0 0 0 -0.2902 3.6520 -0.4612 C 0 0 0 0 0 0 0.3279 2.5368 -0.0393 N 0 0 0 0 0 0 0.7477 2.2185 1.2733 N 0 0 0 0 0 0 -0.6656 4.7964 0.4375 C 0 0 2 0 0 0 -0.0786 4.7432 1.3554 H 0 0 0 0 0 0 -2.1651 4.8105 0.7775 C 0 0 0 0 0 0 -2.4410 5.8869 1.6691 O 0 0 0 0 0 0 -1.8683 7.0848 1.3060 C 0 0 0 0 0 0 -2.3299 8.2709 1.9083 C 0 0 0 0 0 0 -1.7752 9.5138 1.5459 C 0 0 0 0 0 0 -0.7536 9.5739 0.5782 C 0 0 0 0 0 0 -0.2793 8.3901 -0.0195 C 0 0 0 0 0 0 -0.8209 7.1434 0.3481 C 0 0 0 0 0 0 -0.3266 6.0032 -0.2419 O 0 0 0 0 0 0 0.7368 -4.7119 -2.8204 H 0 0 0 0 0 0 2.0105 -5.7988 -2.2901 H 0 0 0 0 0 0 1.2413 -4.7207 -1.1303 H 0 0 0 0 0 0 3.6017 -3.7358 -0.5242 H 0 0 0 0 0 0 4.2786 -4.8745 -1.6558 H 0 0 0 0 0 0 5.2982 -2.9704 -2.9593 H 0 0 0 0 0 0 4.6840 -1.8443 -1.7803 H 0 0 0 0 0 0 5.5691 -1.7918 0.5488 H 0 0 0 0 0 0 7.5699 -2.1674 1.9716 H 0 0 0 0 0 0 9.3834 -3.6864 1.1985 H 0 0 0 0 0 0 9.1925 -4.8308 -1.0035 H 0 0 0 0 0 0 7.1956 -4.4600 -2.4308 H 0 0 0 0 0 0 1.5599 -2.1936 -1.4734 H 0 0 0 0 0 0 0.4054 -0.1091 -3.3329 H 0 0 0 0 0 0 1.9482 0.7239 -3.3119 H 0 0 0 0 0 0 0.6234 1.2207 1.3821 H 0 0 0 0 0 0 1.7430 2.3915 1.3119 H 0 0 0 0 0 0 -2.7687 4.9123 -0.1258 H 0 0 0 0 0 0 -2.4554 3.8754 1.2569 H 0 0 0 0 0 0 -3.1197 8.2256 2.6436 H 0 0 0 0 0 0 -2.1381 10.4213 2.0065 H 0 0 0 0 0 0 -0.3316 10.5274 0.2950 H 0 0 0 0 0 0 0.5071 8.4350 -0.7588 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 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 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 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 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 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 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 33 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 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 33 1 0 0 0 M END > ZINC03325422 > 2_R_12_4_1_3 > 23_R_33_25_20_24 > 16.9067 > 8.94307e-05 > 1 > 2_R_12_4_1_3 > 23_R_33_25_20_24 > 2_R_12_4_1_3 > 23_R_33_25_20_24 > ZINC03325422-272 $$$$ ZINC03325703 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.0552 -1.2171 -0.3066 C 0 0 0 0 0 0 -0.0674 -0.2284 -0.5894 C 0 0 0 0 0 0 -0.8665 -0.4702 -1.4893 O 0 0 0 0 0 0 -0.1044 0.8573 0.2025 N 0 0 0 0 0 0 -1.0142 1.9504 0.1909 C 0 0 0 0 0 0 -1.0614 2.7640 1.3430 C 0 0 0 0 0 0 -1.9263 3.8737 1.3999 C 0 0 0 0 0 0 -2.7508 4.1874 0.3038 C 0 0 0 0 0 0 -2.6997 3.3900 -0.8577 C 0 0 0 0 0 0 -1.8346 2.2801 -0.9154 C 0 0 0 0 0 0 -3.8205 5.5895 0.4193 S 0 0 0 0 0 0 -5.0275 5.4923 -0.9479 C 0 0 0 0 0 0 -6.1374 6.5450 -0.8989 C 0 0 0 0 0 0 -6.9658 6.6036 -1.8035 O 0 0 0 0 0 0 -6.1576 7.3766 0.1500 N 0 0 0 0 0 0 -7.1489 8.4221 0.3739 C 0 0 0 0 0 0 -6.8831 9.6583 -0.5016 C 0 0 0 0 0 0 -7.8949 10.7598 -0.2499 C 0 0 0 0 0 0 -9.1458 10.7278 -0.9043 C 0 0 0 0 0 0 -10.0933 11.7444 -0.6693 C 0 0 0 0 0 0 -9.7850 12.7892 0.2231 C 0 0 0 0 0 0 -8.5389 12.8307 0.8763 C 0 0 0 0 0 0 -7.5928 11.8129 0.6413 C 0 0 0 0 0 0 -10.9679 14.0999 0.5198 S 0 0 0 0 0 0 -12.0732 13.9689 -0.4383 O 0 0 0 0 0 0 -11.2152 14.2199 1.9621 O 0 0 0 0 0 0 -10.1093 15.4910 0.0567 N 0 0 0 0 0 0 0.9605 -1.6278 0.6985 H 0 0 0 0 0 0 1.0177 -2.0451 -1.0155 H 0 0 0 0 0 0 2.0271 -0.7334 -0.4026 H 0 0 0 0 0 0 0.5855 0.8743 0.9357 H 0 0 0 0 0 0 -0.4406 2.5428 2.1987 H 0 0 0 0 0 0 -1.9584 4.4857 2.2893 H 0 0 0 0 0 0 -3.3087 3.6132 -1.7191 H 0 0 0 0 0 0 -1.8137 1.7007 -1.8262 H 0 0 0 0 0 0 -4.5033 5.5968 -1.8979 H 0 0 0 0 0 0 -5.4953 4.5074 -0.9414 H 0 0 0 0 0 0 -5.4299 7.2402 0.8390 H 0 0 0 0 0 0 -8.1483 8.0281 0.1784 H 0 0 0 0 0 0 -7.1255 8.7000 1.4280 H 0 0 0 0 0 0 -5.8783 10.0411 -0.3190 H 0 0 0 0 0 0 -6.9188 9.3875 -1.5582 H 0 0 0 0 0 0 -9.3825 9.9224 -1.5861 H 0 0 0 0 0 0 -11.0529 11.7264 -1.1657 H 0 0 0 0 0 0 -8.3241 13.6438 1.5548 H 0 0 0 0 0 0 -6.6386 11.8451 1.1477 H 0 0 0 0 0 0 -10.0578 15.5141 -0.9591 H 0 0 0 0 0 0 -10.6140 16.3018 0.4074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03325703 > -37.7336 > 9.5896e-05 > 1 > ZINC03325703-273 $$$$ ZINC03336530 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.1154 1.4841 -0.4203 C 0 0 0 0 0 0 0.7681 2.1428 -0.1630 C 0 0 0 0 0 0 0.6759 3.3654 -0.1110 O 0 0 0 0 0 0 -0.2806 1.3312 0.0002 N 0 0 0 0 0 0 -1.6308 1.8040 0.2622 C 0 0 0 0 0 0 -2.6465 0.6782 0.1750 C 0 0 0 0 0 0 -2.6901 -0.1515 -0.9683 C 0 0 0 0 0 0 -3.6302 -1.1986 -1.0491 C 0 0 0 0 0 0 -4.5254 -1.4130 0.0166 C 0 0 0 0 0 0 -4.4948 -0.5871 1.1557 C 0 0 0 0 0 0 -3.5539 0.4594 1.2349 C 0 0 0 0 0 0 -5.7438 -2.7222 -0.0798 S 0 0 0 0 0 0 -5.6666 -3.3531 -1.4048 O 0 0 0 0 0 0 -5.6838 -3.5238 1.1489 O 0 0 0 0 0 0 -7.2255 -1.8669 -0.0260 N 0 0 1 0 0 0 -7.6074 -1.0921 -1.2078 C 0 0 0 0 0 0 -8.8323 -0.2178 -0.9087 C 0 0 0 0 0 0 -9.2360 0.6165 -2.1095 C 0 0 0 0 0 0 -8.6942 1.9087 -2.2862 C 0 0 0 0 0 0 -9.0612 2.6809 -3.4066 C 0 0 0 0 0 0 -9.9653 2.1563 -4.3492 C 0 0 0 0 0 0 -10.5135 0.8704 -4.1789 C 0 0 0 0 0 0 -10.1458 0.0990 -3.0579 C 0 0 0 0 0 0 -10.4368 3.1550 -5.7586 S 0 0 0 0 0 0 -9.2409 3.4979 -6.5378 O 0 0 0 0 0 0 -11.6163 2.5508 -6.3913 O 0 0 0 0 0 0 -10.9780 4.5952 -5.0373 N 0 0 0 0 0 0 2.0827 0.8866 -1.3312 H 0 0 0 0 0 0 2.8905 2.2420 -0.5388 H 0 0 0 0 0 0 2.3939 0.8415 0.4148 H 0 0 0 0 0 0 -0.1390 0.3342 -0.0393 H 0 0 0 0 0 0 -1.6601 2.2725 1.2475 H 0 0 0 0 0 0 -1.9013 2.5755 -0.4617 H 0 0 0 0 0 0 -2.0078 0.0172 -1.7897 H 0 0 0 0 0 0 -3.6719 -1.8354 -1.9212 H 0 0 0 0 0 0 -5.1950 -0.7678 1.9587 H 0 0 0 0 0 0 -3.5315 1.0890 2.1132 H 0 0 0 0 0 0 -7.9526 -2.5210 0.2584 H 0 0 0 0 0 0 -6.7687 -0.4665 -1.5167 H 0 0 0 0 0 0 -7.8127 -1.7757 -2.0337 H 0 0 0 0 0 0 -9.6773 -0.8378 -0.6062 H 0 0 0 0 0 0 -8.6232 0.4460 -0.0682 H 0 0 0 0 0 0 -7.9947 2.3121 -1.5676 H 0 0 0 0 0 0 -8.6547 3.6709 -3.5569 H 0 0 0 0 0 0 -11.2083 0.4826 -4.9101 H 0 0 0 0 0 0 -10.5631 -0.8903 -2.9330 H 0 0 0 0 0 0 -11.8980 4.4290 -4.6362 H 0 0 0 0 0 0 -11.0275 5.3086 -5.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03336530 > -46.9355 > 5.06636e-05 > 1 > 15_R_12_16_38 > 15_R_12_16_38 > ZINC03336530-274 $$$$ ZINC03338441 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.8888 -2.9067 -0.8067 C 0 0 0 0 0 0 0.5454 -2.3502 -0.8849 C 0 0 2 0 0 0 1.0958 -2.6074 0.0222 H 0 0 0 0 0 0 0.5677 -0.8238 -1.0043 C 0 0 0 0 0 0 1.1870 -0.3275 -1.9431 O 0 0 0 0 0 0 -0.0630 -0.0978 -0.0781 N 0 0 0 0 0 0 -0.1136 1.3571 -0.0792 C 0 0 0 0 0 0 -0.8352 1.8599 1.1544 C 0 0 0 0 0 0 -2.0307 2.5970 1.0325 C 0 0 0 0 0 0 -2.7085 3.0481 2.1824 C 0 0 0 0 0 0 -2.1972 2.7664 3.4735 C 0 0 0 0 0 0 -1.0011 2.0310 3.5845 C 0 0 0 0 0 0 -0.3212 1.5801 2.4373 C 0 0 0 0 0 0 -2.7930 3.1638 4.6493 O 0 0 0 0 0 0 -3.9636 3.9649 4.5725 C 0 0 0 0 0 0 2.1081 -4.0610 -1.8425 C 0 0 0 0 0 0 2.7585 -4.4642 -3.1496 C 0 0 0 0 0 0 2.1395 -5.4231 -3.9837 C 0 0 0 0 0 0 2.7306 -5.7742 -5.2144 C 0 0 0 0 0 0 3.9358 -5.1653 -5.6112 C 0 0 0 0 0 0 4.5657 -4.2188 -4.7804 C 0 0 0 0 0 0 3.9762 -3.8671 -3.5488 C 0 0 0 0 0 0 4.6595 -5.6064 -7.1877 S 0 0 0 0 0 0 3.6906 -5.3210 -8.2522 O 0 0 0 0 0 0 6.0291 -5.0801 -7.2282 O 0 0 0 0 0 0 4.7984 -7.2957 -7.0830 N 0 0 0 0 0 0 -0.8962 -3.9965 -0.7631 H 0 0 0 0 0 0 -1.4045 -2.5537 0.0881 H 0 0 0 0 0 0 -1.4910 -2.6032 -1.6653 H 0 0 0 0 0 0 -0.5652 -0.5452 0.6758 H 0 0 0 0 0 0 0.8968 1.7711 -0.0914 H 0 0 0 0 0 0 -0.6118 1.7119 -0.9837 H 0 0 0 0 0 0 -2.4391 2.8247 0.0582 H 0 0 0 0 0 0 -3.6203 3.6104 2.0486 H 0 0 0 0 0 0 -0.6018 1.8196 4.5663 H 0 0 0 0 0 0 0.6007 1.0291 2.5521 H 0 0 0 0 0 0 -3.7739 4.8995 4.0429 H 0 0 0 0 0 0 -4.7805 3.4315 4.0848 H 0 0 0 0 0 0 -4.2923 4.2191 5.5802 H 0 0 0 0 0 0 2.8784 -3.8399 -1.1010 H 0 0 0 0 0 0 1.5138 -4.8899 -1.4531 H 0 0 0 0 0 0 1.2132 -5.9018 -3.6967 H 0 0 0 0 0 0 2.2706 -6.5023 -5.8691 H 0 0 0 0 0 0 5.4945 -3.7650 -5.0994 H 0 0 0 0 0 0 4.4737 -3.1373 -2.9245 H 0 0 0 0 0 0 5.6305 -7.5215 -6.5422 H 0 0 0 0 0 0 4.8894 -7.6621 -8.0294 H 0 0 0 0 0 0 1.2548 -2.8811 -2.0676 N 0 3 0 0 0 0 1.8294 -2.0950 -2.3654 H 0 0 0 0 0 0 0.6013 -3.0429 -2.8183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 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 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03338441 > 2_R_48_4_1_3 > -33.2066 > 0.000121591 > 1 > 2_R_48_4_1_3 > 2_R_48_4_1_3 > ZINC03338441-275 $$$$ ZINC03339139 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.0734 0.9416 -0.0953 C 0 0 0 0 0 0 -1.1657 1.6087 -0.0501 C 0 0 0 0 0 0 -1.2077 3.0145 0.0223 C 0 0 0 0 0 0 -0.0086 3.7580 0.0501 C 0 0 0 0 0 0 1.2318 3.0864 0.0058 C 0 0 0 0 0 0 1.2716 1.6805 -0.0666 C 0 0 0 0 0 0 -0.0527 5.2702 0.1156 C 0 0 0 0 0 0 -0.0803 5.8876 -1.2910 C 0 0 0 0 0 0 -0.1254 7.4224 -1.2697 C 0 0 0 0 0 0 -0.1950 9.4534 -2.7216 C 0 0 0 0 0 0 -0.2158 9.8462 -4.1924 C 0 0 0 0 0 0 -0.1940 8.9468 -5.0278 O 0 0 0 0 0 0 -0.2569 11.1441 -4.5088 N 0 0 0 0 0 0 -0.2798 11.6235 -5.8886 C 0 0 0 0 0 0 -0.3344 13.1575 -5.9512 C 0 0 0 0 0 0 -0.3594 13.6576 -7.3823 C 0 0 0 0 0 0 0.8505 13.9338 -8.0570 C 0 0 0 0 0 0 0.8275 14.3786 -9.3941 C 0 0 0 0 0 0 -0.4048 14.5424 -10.0540 C 0 0 0 0 0 0 -1.6160 14.2791 -9.3860 C 0 0 0 0 0 0 -1.5924 13.8346 -8.0487 C 0 0 0 0 0 0 -0.4184 15.1034 -11.7539 S 0 0 0 0 0 0 0.3457 14.1618 -12.5809 O 0 0 0 0 0 0 -1.7889 15.4969 -12.1046 O 0 0 0 0 0 0 0.4837 16.5416 -11.6866 N 0 0 0 0 0 0 0.1049 -0.1377 -0.1470 H 0 0 0 0 0 0 -2.0837 1.0383 -0.0669 H 0 0 0 0 0 0 -2.1664 3.5113 0.0606 H 0 0 0 0 0 0 2.1600 3.6387 0.0314 H 0 0 0 0 0 0 2.2213 1.1651 -0.0960 H 0 0 0 0 0 0 -0.9314 5.5729 0.6879 H 0 0 0 0 0 0 0.8143 5.6243 0.6762 H 0 0 0 0 0 0 0.8003 5.5473 -1.8394 H 0 0 0 0 0 0 -0.9466 5.4958 -1.8276 H 0 0 0 0 0 0 -1.0097 7.7593 -0.7254 H 0 0 0 0 0 0 0.7448 7.8110 -0.7372 H 0 0 0 0 0 0 -1.0885 9.8372 -2.2265 H 0 0 0 0 0 0 0.6806 9.8894 -2.2378 H 0 0 0 0 0 0 -0.2734 11.8457 -3.7821 H 0 0 0 0 0 0 0.6069 11.2628 -6.4144 H 0 0 0 0 0 0 -1.1434 11.2010 -6.4069 H 0 0 0 0 0 0 -1.2199 13.5298 -5.4335 H 0 0 0 0 0 0 0.5274 13.5916 -5.4420 H 0 0 0 0 0 0 1.8012 13.8030 -7.5599 H 0 0 0 0 0 0 1.7438 14.5897 -9.9273 H 0 0 0 0 0 0 -2.5539 14.4134 -9.9064 H 0 0 0 0 0 0 -2.5256 13.6274 -7.5445 H 0 0 0 0 0 0 0.7630 16.7809 -12.6359 H 0 0 0 0 0 0 -0.1041 17.2745 -11.2962 H 0 0 0 0 0 0 -0.1510 7.9787 -2.6380 N 0 3 0 0 0 0 -0.9492 7.6386 -3.1594 H 0 0 0 0 0 0 0.6588 7.6860 -3.1702 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 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 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 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 22 1 0 0 0 20 21 1 0 0 0 20 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 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC03339139 > -30.2065 > 8.6309e-05 > 1 > ZINC03339139-276 $$$$ ZINC03342650 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.7888 6.2282 -2.6496 C 0 0 0 0 0 0 2.4192 5.1068 -3.0400 S 0 0 0 0 0 0 2.5054 4.0078 -1.6021 C 0 0 0 0 0 0 1.4612 2.8831 -1.6361 C 0 0 0 0 0 0 1.3896 2.0435 -0.3415 C 0 0 1 0 0 0 1.3281 2.7199 0.5140 H 0 0 0 0 0 0 0.1470 1.1507 -0.2788 C 0 0 0 0 0 0 0.2383 -0.0543 -0.5155 O 0 0 0 0 0 0 -1.0114 1.7400 0.0282 N 0 0 0 0 0 0 -2.2821 1.0388 0.1158 C 0 0 0 0 0 0 -3.4516 2.0070 0.1404 C 0 0 0 0 0 0 -4.4382 1.9000 1.1453 C 0 0 0 0 0 0 -5.5219 2.8009 1.1715 C 0 0 0 0 0 0 -5.6161 3.8080 0.1927 C 0 0 0 0 0 0 -4.6428 3.9176 -0.8189 C 0 0 0 0 0 0 -3.5595 3.0160 -0.8437 C 0 0 0 0 0 0 -7.0073 4.9346 0.2286 S 0 0 0 0 0 0 -7.0311 5.6409 1.5152 O 0 0 0 0 0 0 -7.0576 5.6621 -1.0461 O 0 0 0 0 0 0 -8.3435 3.8849 0.2232 N 0 0 0 0 0 0 2.5639 1.1956 -0.1876 N 0 0 0 0 0 0 3.6651 1.4895 0.5073 C 0 0 0 0 0 0 3.8686 2.5995 0.9958 O 0 0 0 0 0 0 4.6856 0.3922 0.5982 C 0 0 0 0 0 0 4.2955 -0.9678 0.6437 C 0 0 0 0 0 0 5.2670 -1.9837 0.7426 C 0 0 0 0 0 0 6.6332 -1.6498 0.8062 C 0 0 0 0 0 0 7.0285 -0.2989 0.7777 C 0 0 0 0 0 0 6.0576 0.7171 0.6790 C 0 0 0 0 0 0 3.6108 6.7356 -1.7012 H 0 0 0 0 0 0 4.7268 5.6770 -2.5786 H 0 0 0 0 0 0 3.8913 6.9825 -3.4300 H 0 0 0 0 0 0 2.3791 4.6094 -0.7011 H 0 0 0 0 0 0 3.5091 3.5844 -1.5577 H 0 0 0 0 0 0 1.6460 2.2344 -2.4936 H 0 0 0 0 0 0 0.4872 3.3403 -1.8164 H 0 0 0 0 0 0 -1.0175 2.7299 0.2203 H 0 0 0 0 0 0 -2.4031 0.3707 -0.7396 H 0 0 0 0 0 0 -2.2829 0.4116 1.0089 H 0 0 0 0 0 0 -4.3690 1.1308 1.9017 H 0 0 0 0 0 0 -6.2831 2.7331 1.9358 H 0 0 0 0 0 0 -4.7330 4.6911 -1.5684 H 0 0 0 0 0 0 -2.8168 3.0983 -1.6250 H 0 0 0 0 0 0 -8.4571 3.5116 -0.7162 H 0 0 0 0 0 0 -9.1644 4.4211 0.4956 H 0 0 0 0 0 0 2.4536 0.2522 -0.5326 H 0 0 0 0 0 0 3.2513 -1.2450 0.6133 H 0 0 0 0 0 0 4.9634 -3.0203 0.7752 H 0 0 0 0 0 0 7.3776 -2.4290 0.8841 H 0 0 0 0 0 0 8.0760 -0.0404 0.8352 H 0 0 0 0 0 0 6.3660 1.7535 0.6645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 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 2 0 0 0 17 20 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 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 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 M END > ZINC03342650 > 5_S_21_7_4_6 > -50.0098 > 0.00013768 > 1 > 5_S_21_7_4_6 > 5_S_21_7_4_6 > ZINC03342650-277 $$$$ ZINC03344380 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.9130 -6.5291 12.0881 C 0 0 0 0 0 0 3.7513 -5.8465 12.8366 C 0 0 0 0 0 0 4.2111 -5.5974 14.2896 C 0 0 0 0 0 0 2.5421 -6.8012 12.8853 C 0 0 0 0 0 0 3.3563 -4.5524 12.1020 C 0 0 0 0 0 0 2.9097 -4.6210 10.7615 C 0 0 0 0 0 0 2.5420 -3.4584 10.0572 C 0 0 0 0 0 0 2.6096 -2.1944 10.6796 C 0 0 0 0 0 0 3.0596 -2.1156 12.0135 C 0 0 0 0 0 0 3.4274 -3.2787 12.7178 C 0 0 0 0 0 0 2.2252 -0.9725 9.9699 C 0 0 0 0 0 0 2.8732 0.1932 10.1136 N 0 0 0 0 0 0 2.2246 1.1209 9.3059 N 0 0 0 0 0 0 1.2182 0.4621 8.7301 C 0 0 0 0 0 0 1.1923 -0.8191 9.1188 N 0 0 0 0 0 0 0.2262 -1.7805 8.7359 N 0 0 0 0 0 0 0.0320 1.1373 7.6138 S 0 0 0 0 0 0 0.7154 2.8261 7.4686 C 0 0 0 0 0 0 -0.0394 3.7438 6.5071 C 0 0 0 0 0 0 0.3261 4.9074 6.3662 O 0 0 0 0 0 0 -1.0957 3.2281 5.8654 N 0 0 0 0 0 0 -1.8039 3.8190 4.7345 C 0 0 0 0 0 0 -0.9085 4.2165 3.5676 C 0 0 0 0 0 0 -0.5924 5.5760 3.3621 C 0 0 0 0 0 0 0.2344 5.9602 2.2914 C 0 0 0 0 0 0 0.7481 4.9834 1.4203 C 0 0 0 0 0 0 0.4402 3.6244 1.6225 C 0 0 0 0 0 0 -0.3899 3.2248 2.7009 C 0 0 0 0 0 0 -0.7293 1.9119 2.9587 O 0 0 0 0 0 0 -0.1448 0.8965 2.1566 C 0 0 0 0 0 0 5.7780 -5.8681 12.0207 H 0 0 0 0 0 0 5.2350 -7.4390 12.5955 H 0 0 0 0 0 0 4.6394 -6.8106 11.0714 H 0 0 0 0 0 0 3.4239 -5.1378 14.8886 H 0 0 0 0 0 0 4.4822 -6.5305 14.7847 H 0 0 0 0 0 0 5.0890 -4.9514 14.3295 H 0 0 0 0 0 0 2.2054 -7.0909 11.8901 H 0 0 0 0 0 0 2.7812 -7.7205 13.4209 H 0 0 0 0 0 0 1.6960 -6.3368 13.3932 H 0 0 0 0 0 0 2.8489 -5.5734 10.2563 H 0 0 0 0 0 0 2.2162 -3.5425 9.0309 H 0 0 0 0 0 0 3.1253 -1.1529 12.5009 H 0 0 0 0 0 0 3.7653 -3.1599 13.7354 H 0 0 0 0 0 0 -0.3234 -1.9883 9.5578 H 0 0 0 0 0 0 -0.3855 -1.3243 8.0721 H 0 0 0 0 0 0 1.7509 2.7662 7.1316 H 0 0 0 0 0 0 0.7274 3.2964 8.4525 H 0 0 0 0 0 0 -1.2934 2.2596 6.0689 H 0 0 0 0 0 0 -2.3530 4.6930 5.0874 H 0 0 0 0 0 0 -2.5543 3.1117 4.3805 H 0 0 0 0 0 0 -0.9692 6.3267 4.0418 H 0 0 0 0 0 0 0.4795 7.0023 2.1452 H 0 0 0 0 0 0 1.3853 5.2761 0.5988 H 0 0 0 0 0 0 0.8574 2.9071 0.9333 H 0 0 0 0 0 0 -0.4768 -0.0785 2.5130 H 0 0 0 0 0 0 0.9442 0.9163 2.2187 H 0 0 0 0 0 0 -0.4507 0.9874 1.1136 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 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 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 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 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 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 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03344380 > 2.50598 > 8.14439e-05 > 1 > ZINC03344380-278 $$$$ ZINC03344389 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 18.0858 -5.3021 -2.0166 C 0 0 0 0 0 0 17.3047 -4.4417 -3.0292 C 0 0 0 0 0 0 17.4510 -5.1017 -4.4175 C 0 0 0 0 0 0 17.9405 -3.0397 -3.1079 C 0 0 0 0 0 0 15.8387 -4.3174 -2.5753 C 0 0 0 0 0 0 15.5448 -3.7285 -1.3231 C 0 0 0 0 0 0 14.2164 -3.5996 -0.8741 C 0 0 0 0 0 0 13.1455 -4.0559 -1.6707 C 0 0 0 0 0 0 13.4291 -4.6501 -2.9174 C 0 0 0 0 0 0 14.7580 -4.7789 -3.3663 C 0 0 0 0 0 0 11.7558 -3.9253 -1.2284 C 0 0 0 0 0 0 10.8237 -4.8640 -1.4517 N 0 0 0 0 0 0 9.6338 -4.3926 -0.9083 N 0 0 0 0 0 0 9.9161 -3.1927 -0.3996 C 0 0 0 0 0 0 11.2057 -2.8806 -0.5797 N 0 0 0 0 0 0 11.8229 -1.6629 -0.2045 N 0 0 0 0 0 0 8.7812 -2.1115 0.4072 S 0 0 0 0 0 0 7.2295 -2.9735 -0.0201 C 0 0 0 0 0 0 5.9672 -2.2723 0.4768 C 0 0 0 0 0 0 4.8902 -2.5003 -0.0652 O 0 0 0 0 0 0 6.1008 -1.4450 1.5233 N 0 0 0 0 0 0 5.0879 -0.5402 2.0605 C 0 0 0 0 0 0 4.3687 0.3128 1.0244 C 0 0 0 0 0 0 2.9496 0.3393 0.9823 C 0 0 0 0 0 0 2.2690 1.1312 0.0290 C 0 0 0 0 0 0 3.0418 1.8861 -0.8669 C 0 0 0 0 0 0 4.4204 1.8651 -0.8291 C 0 0 0 0 0 0 5.1202 1.0886 0.1073 C 0 0 0 0 0 0 4.9150 2.6779 -1.7967 O 0 0 0 0 0 0 3.7958 3.2063 -2.4612 C 0 0 0 0 0 0 2.6265 2.7125 -1.8599 O 0 0 0 0 0 0 17.6457 -6.2960 -1.9251 H 0 0 0 0 0 0 19.1252 -5.4309 -2.3202 H 0 0 0 0 0 0 18.0970 -4.8589 -1.0211 H 0 0 0 0 0 0 16.9420 -4.5275 -5.1927 H 0 0 0 0 0 0 18.4982 -5.1745 -4.7131 H 0 0 0 0 0 0 17.0486 -6.1154 -4.4264 H 0 0 0 0 0 0 17.9487 -2.5359 -2.1415 H 0 0 0 0 0 0 18.9747 -3.0896 -3.4500 H 0 0 0 0 0 0 17.3957 -2.4006 -3.8038 H 0 0 0 0 0 0 16.3426 -3.3713 -0.6892 H 0 0 0 0 0 0 14.0252 -3.1560 0.0920 H 0 0 0 0 0 0 12.6193 -5.0124 -3.5351 H 0 0 0 0 0 0 14.9174 -5.2419 -4.3276 H 0 0 0 0 0 0 12.1013 -1.1992 -1.0579 H 0 0 0 0 0 0 11.1037 -1.0962 0.2251 H 0 0 0 0 0 0 7.2459 -3.9828 0.3925 H 0 0 0 0 0 0 7.1635 -3.0731 -1.1044 H 0 0 0 0 0 0 7.0391 -1.3509 1.8824 H 0 0 0 0 0 0 5.5594 0.1228 2.7861 H 0 0 0 0 0 0 4.3601 -1.1367 2.6127 H 0 0 0 0 0 0 2.3759 -0.2588 1.6751 H 0 0 0 0 0 0 1.1905 1.1527 -0.0158 H 0 0 0 0 0 0 6.1995 1.0822 0.1174 H 0 0 0 0 0 0 3.8197 2.9074 -3.5099 H 0 0 0 0 0 0 3.8099 4.2947 -2.3951 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 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 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 45 1 0 0 0 16 46 1 0 0 0 17 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 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 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 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 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03344389 > 8.54682 > 0.00012382 > 1 > ZINC03344389-279 $$$$ ZINC03344411 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.4419 1.0487 -14.2682 C 0 0 0 0 0 0 -2.6566 2.4061 -13.5703 C 0 0 0 0 0 0 -3.9547 3.0238 -14.1342 C 0 0 0 0 0 0 -1.4942 3.3541 -13.9255 C 0 0 0 0 0 0 -2.7039 2.1983 -12.0455 C 0 0 0 0 0 0 -1.5839 1.6433 -11.3831 C 0 0 0 0 0 0 -1.5918 1.4368 -9.9901 C 0 0 0 0 0 0 -2.7231 1.7842 -9.2227 C 0 0 0 0 0 0 -3.8466 2.3320 -9.8751 C 0 0 0 0 0 0 -3.8385 2.5385 -11.2685 C 0 0 0 0 0 0 -2.7513 1.5863 -7.7722 C 0 0 0 0 0 0 -3.8437 1.1792 -7.1086 N 0 0 0 0 0 0 -3.5023 1.1191 -5.7620 N 0 0 0 0 0 0 -2.2276 1.5040 -5.6919 C 0 0 0 0 0 0 -1.7418 1.7961 -6.9051 N 0 0 0 0 0 0 -0.4410 2.2816 -7.1813 N 0 0 0 0 0 0 -1.2601 1.6413 -4.2239 S 0 0 0 0 0 0 -2.5731 1.3208 -2.9956 C 0 0 0 0 0 0 -2.1046 1.3812 -1.5429 C 0 0 0 0 0 0 -2.9264 1.5373 -0.6457 O 0 0 0 0 0 0 -0.7917 1.2286 -1.3180 N 0 0 0 0 0 0 -0.0879 1.3942 -0.0482 C 0 0 0 0 0 0 -0.4273 2.6557 0.7368 C 0 0 0 0 0 0 -0.4584 3.9121 0.0956 C 0 0 0 0 0 0 -0.7574 5.0792 0.8255 C 0 0 0 0 0 0 -1.0255 5.0070 2.2151 C 0 0 0 0 0 0 -0.9859 3.7494 2.8485 C 0 0 0 0 0 0 -0.6893 2.5816 2.1197 C 0 0 0 0 0 0 -1.3245 6.0948 3.0061 O 0 0 0 0 0 0 -1.4366 7.3648 2.3816 C 0 0 0 0 0 0 -3.2409 0.3492 -14.0190 H 0 0 0 0 0 0 -2.4270 1.1557 -15.3533 H 0 0 0 0 0 0 -1.5000 0.5818 -13.9809 H 0 0 0 0 0 0 -4.1558 4.0046 -13.7014 H 0 0 0 0 0 0 -3.8914 3.1609 -15.2142 H 0 0 0 0 0 0 -4.8193 2.3860 -13.9465 H 0 0 0 0 0 0 -0.5267 2.9488 -13.6300 H 0 0 0 0 0 0 -1.4466 3.5418 -14.9987 H 0 0 0 0 0 0 -1.6089 4.3184 -13.4291 H 0 0 0 0 0 0 -0.7036 1.3649 -11.9429 H 0 0 0 0 0 0 -0.7256 1.0001 -9.5152 H 0 0 0 0 0 0 -4.7244 2.5948 -9.3015 H 0 0 0 0 0 0 -4.7252 2.9597 -11.7157 H 0 0 0 0 0 0 -0.5478 3.2168 -7.5486 H 0 0 0 0 0 0 0.0325 2.3592 -6.2911 H 0 0 0 0 0 0 -3.0064 0.3359 -3.1730 H 0 0 0 0 0 0 -3.3735 2.0498 -3.1292 H 0 0 0 0 0 0 -0.2258 1.0964 -2.1429 H 0 0 0 0 0 0 -0.2971 0.5178 0.5671 H 0 0 0 0 0 0 0.9851 1.3885 -0.2401 H 0 0 0 0 0 0 -0.2592 3.9833 -0.9632 H 0 0 0 0 0 0 -0.7762 6.0182 0.2949 H 0 0 0 0 0 0 -1.1916 3.6819 3.9066 H 0 0 0 0 0 0 -0.6732 1.6292 2.6287 H 0 0 0 0 0 0 -0.4909 7.6732 1.9341 H 0 0 0 0 0 0 -2.2164 7.3666 1.6188 H 0 0 0 0 0 0 -1.7056 8.1106 3.1294 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 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 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 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 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 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03344411 > -0.280827 > 0.000139108 > 1 > ZINC03344411-280 $$$$ ZINC03344415 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.1785 11.7125 1.7032 C 0 0 0 0 0 0 6.7497 10.7967 0.6028 C 0 0 0 0 0 0 8.2861 10.7798 0.7568 C 0 0 0 0 0 0 6.4243 11.3939 -0.7805 C 0 0 0 0 0 0 6.1195 9.3969 0.7205 C 0 0 0 0 0 0 4.7177 9.2515 0.5969 C 0 0 0 0 0 0 4.1059 7.9876 0.7009 C 0 0 0 0 0 0 4.8841 6.8335 0.9293 C 0 0 0 0 0 0 6.2814 6.9695 1.0603 C 0 0 0 0 0 0 6.8932 8.2340 0.9562 C 0 0 0 0 0 0 4.2711 5.5079 1.0331 C 0 0 0 0 0 0 4.6906 4.5715 1.8973 N 0 0 0 0 0 0 3.8908 3.4510 1.7021 N 0 0 0 0 0 0 3.0432 3.7740 0.7246 C 0 0 0 0 0 0 3.2525 5.0251 0.2954 N 0 0 0 0 0 0 2.5622 5.6636 -0.7630 N 0 0 0 0 0 0 1.8000 2.7300 0.0359 S 0 0 0 0 0 0 2.1656 1.2059 0.9741 C 0 0 0 0 0 0 1.2641 0.0196 0.6346 C 0 0 0 0 0 0 1.5799 -1.1120 0.9906 O 0 0 0 0 0 0 0.1395 0.2706 -0.0478 N 0 0 0 0 0 0 -0.8439 -0.7330 -0.4391 C 0 0 0 0 0 0 -0.3895 -1.5255 -1.6758 C 0 0 0 0 0 0 -1.4302 -2.5385 -2.1115 C 0 0 0 0 0 0 -1.4671 -3.8138 -1.5097 C 0 0 0 0 0 0 -2.4359 -4.7556 -1.9071 C 0 0 0 0 0 0 -3.3711 -4.4257 -2.9071 C 0 0 0 0 0 0 -3.3372 -3.1531 -3.5096 C 0 0 0 0 0 0 -2.3688 -2.2104 -3.1127 C 0 0 0 0 0 0 6.3769 11.3042 2.6950 H 0 0 0 0 0 0 6.6220 12.7079 1.6641 H 0 0 0 0 0 0 5.0998 11.8402 1.6143 H 0 0 0 0 0 0 8.7618 10.1685 -0.0110 H 0 0 0 0 0 0 8.7041 11.7831 0.6671 H 0 0 0 0 0 0 8.5894 10.3969 1.7320 H 0 0 0 0 0 0 5.3523 11.5140 -0.9358 H 0 0 0 0 0 0 6.8768 12.3780 -0.9064 H 0 0 0 0 0 0 6.8000 10.7558 -1.5813 H 0 0 0 0 0 0 4.0943 10.1160 0.4240 H 0 0 0 0 0 0 3.0320 7.9109 0.6137 H 0 0 0 0 0 0 6.8901 6.0953 1.2445 H 0 0 0 0 0 0 7.9655 8.2801 1.0654 H 0 0 0 0 0 0 3.2338 5.8172 -1.5020 H 0 0 0 0 0 0 1.8828 4.9979 -1.1066 H 0 0 0 0 0 0 2.0742 1.4067 2.0421 H 0 0 0 0 0 0 3.2006 0.9132 0.7925 H 0 0 0 0 0 0 -0.0277 1.2334 -0.3030 H 0 0 0 0 0 0 -1.0324 -1.4118 0.3953 H 0 0 0 0 0 0 -1.7879 -0.2287 -0.6473 H 0 0 0 0 0 0 -0.1785 -0.8479 -2.5039 H 0 0 0 0 0 0 0.5435 -2.0512 -1.4657 H 0 0 0 0 0 0 -0.7527 -4.0724 -0.7405 H 0 0 0 0 0 0 -2.4608 -5.7314 -1.4441 H 0 0 0 0 0 0 -4.1136 -5.1489 -3.2118 H 0 0 0 0 0 0 -4.0544 -2.9005 -4.2769 H 0 0 0 0 0 0 -2.3506 -1.2365 -3.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 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 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 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 23 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 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03344415 > 5.84283 > 7.33384e-05 > 1 > ZINC03344415-281 $$$$ ZINC03346129 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2053 -0.5329 6.6829 C 0 0 0 0 0 0 1.8577 0.3171 5.7524 O 0 0 0 0 0 0 1.2770 0.5075 4.5152 C 0 0 0 0 0 0 0.0641 -0.1077 4.1160 C 0 0 0 0 0 0 -0.4726 0.1293 2.8379 C 0 0 0 0 0 0 0.1934 0.9838 1.9403 C 0 0 0 0 0 0 1.3999 1.5994 2.3290 C 0 0 0 0 0 0 1.9493 1.3675 3.6154 C 0 0 0 0 0 0 3.1259 1.9380 4.0566 O 0 0 0 0 0 0 3.8143 2.8283 3.1924 C 0 0 0 0 0 0 -0.3843 1.2303 0.5599 C 0 0 0 0 0 0 0.0494 0.1495 -0.4443 C 0 0 0 0 0 0 -0.4800 0.4060 -1.7789 N 0 0 0 0 0 0 -1.7365 0.1538 -2.1679 C 0 0 0 0 0 0 -2.5791 -0.3143 -1.4079 O 0 0 0 0 0 0 -2.1056 0.4646 -3.6180 C 0 0 0 0 0 0 -0.8951 1.5068 -4.5042 S 0 0 0 0 0 0 -1.7197 1.6103 -6.0593 C 0 0 0 0 0 0 -2.8520 0.9913 -6.3965 N 0 0 0 0 0 0 -3.1252 1.3777 -7.7038 N 0 0 0 0 0 0 -2.1360 2.1990 -8.0826 C 0 0 0 0 0 0 -1.2618 2.3587 -7.0722 N 0 0 0 0 0 0 -0.1144 3.1838 -7.0447 N 0 0 0 0 0 0 -2.0789 2.8227 -9.4022 C 0 0 0 0 0 0 -3.2620 3.2397 -10.0427 C 0 0 0 0 0 0 -3.1765 3.8428 -11.3111 C 0 0 0 0 0 0 -1.9088 4.0006 -11.8958 C 0 0 0 0 0 0 -0.7709 3.6010 -11.2971 N 0 0 0 0 0 0 -0.8598 3.0222 -10.0812 C 0 0 0 0 0 0 0.2127 -0.1586 6.9371 H 0 0 0 0 0 0 1.1233 -1.5519 6.3026 H 0 0 0 0 0 0 1.7880 -0.5711 7.6031 H 0 0 0 0 0 0 -0.4769 -0.7694 4.7739 H 0 0 0 0 0 0 -1.3977 -0.3496 2.5486 H 0 0 0 0 0 0 1.8923 2.2484 1.6223 H 0 0 0 0 0 0 4.7078 3.1970 3.6961 H 0 0 0 0 0 0 4.1349 2.3277 2.2779 H 0 0 0 0 0 0 3.1994 3.6925 2.9380 H 0 0 0 0 0 0 -0.0774 2.2170 0.2110 H 0 0 0 0 0 0 -1.4726 1.2593 0.6369 H 0 0 0 0 0 0 -0.2752 -0.8353 -0.1018 H 0 0 0 0 0 0 1.1374 0.1130 -0.5050 H 0 0 0 0 0 0 0.1378 0.7976 -2.4755 H 0 0 0 0 0 0 -2.2263 -0.4810 -4.1476 H 0 0 0 0 0 0 -3.0775 0.9598 -3.6250 H 0 0 0 0 0 0 -0.4292 4.1173 -6.8206 H 0 0 0 0 0 0 0.4497 2.8668 -6.2675 H 0 0 0 0 0 0 -4.2234 3.1031 -9.5684 H 0 0 0 0 0 0 -4.0646 4.1747 -11.8284 H 0 0 0 0 0 0 -1.8060 4.4583 -12.8687 H 0 0 0 0 0 0 0.0771 2.7013 -9.6511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 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 14 1 0 0 0 13 43 1 0 0 0 14 15 2 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 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 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 29 51 1 0 0 0 M END > ZINC03346129 > -20.809 > 0.000111965 > 1 > ZINC03346129-282 $$$$ ZINC03351333 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.2195 -0.6461 4.7710 C 0 0 0 0 0 0 -0.8144 -1.3316 3.8762 C 0 0 0 0 0 0 -0.7258 -0.7432 2.5889 O 0 0 0 0 0 0 -1.4031 -1.3310 1.5428 C 0 0 0 0 0 0 -2.4568 -2.2600 1.7310 C 0 0 0 0 0 0 -3.0963 -2.8533 0.6263 C 0 0 0 0 0 0 -2.6901 -2.5300 -0.6802 C 0 0 0 0 0 0 -1.6503 -1.6045 -0.8804 C 0 0 0 0 0 0 -1.0108 -0.9945 0.2229 C 0 0 0 0 0 0 0.0328 -0.0523 -0.0028 N 0 0 0 0 0 0 -0.0041 1.3119 0.5133 C 0 0 0 0 0 0 1.4132 1.8811 0.3064 C 0 0 2 0 0 0 1.3508 2.8761 -0.1353 H 0 0 0 0 0 0 2.0859 0.9087 -0.6775 C 0 0 0 0 0 0 1.1540 -0.2887 -0.7001 C 0 0 0 0 0 0 1.4291 -1.3121 -1.3251 O 0 0 0 0 0 0 2.1935 1.9566 1.6250 C 0 0 0 0 0 0 2.4357 0.9347 2.2607 O 0 0 0 0 0 0 2.5926 3.1671 2.0329 N 0 0 0 0 0 0 3.3132 3.4143 3.2779 C 0 0 0 0 0 0 4.7971 3.0217 3.1729 C 0 0 0 0 0 0 5.5458 3.2921 4.4638 C 0 0 0 0 0 0 6.2866 4.4841 4.6213 C 0 0 0 0 0 0 6.9739 4.7325 5.8263 C 0 0 0 0 0 0 6.9144 3.7905 6.8705 C 0 0 0 0 0 0 6.1809 2.5978 6.7205 C 0 0 0 0 0 0 5.4950 2.3501 5.5145 C 0 0 0 0 0 0 7.8060 4.1163 8.3884 S 0 0 0 0 0 0 7.4157 5.4308 8.9130 O 0 0 0 0 0 0 7.7674 2.9135 9.2303 O 0 0 0 0 0 0 9.4122 4.2633 7.8543 N 0 0 0 0 0 0 1.2247 -0.7720 4.3666 H 0 0 0 0 0 0 0.0248 0.4239 4.8431 H 0 0 0 0 0 0 0.2061 -1.0620 5.7782 H 0 0 0 0 0 0 -1.8136 -1.1924 4.2907 H 0 0 0 0 0 0 -0.6074 -2.4020 3.8261 H 0 0 0 0 0 0 -2.7915 -2.5357 2.7188 H 0 0 0 0 0 0 -3.8950 -3.5637 0.7826 H 0 0 0 0 0 0 -3.1725 -2.9926 -1.5291 H 0 0 0 0 0 0 -1.3401 -1.3660 -1.8877 H 0 0 0 0 0 0 -0.7339 1.8807 -0.0633 H 0 0 0 0 0 0 -0.3195 1.3604 1.5550 H 0 0 0 0 0 0 3.0864 0.5963 -0.3738 H 0 0 0 0 0 0 2.1510 1.3326 -1.6790 H 0 0 0 0 0 0 2.3560 3.9656 1.4649 H 0 0 0 0 0 0 3.2255 4.4725 3.5258 H 0 0 0 0 0 0 2.8355 2.8655 4.0925 H 0 0 0 0 0 0 4.8931 1.9614 2.9329 H 0 0 0 0 0 0 5.2755 3.5634 2.3561 H 0 0 0 0 0 0 6.3313 5.2114 3.8233 H 0 0 0 0 0 0 7.5457 5.6390 5.9642 H 0 0 0 0 0 0 6.1460 1.8822 7.5294 H 0 0 0 0 0 0 4.9283 1.4362 5.3988 H 0 0 0 0 0 0 9.9564 4.6767 8.6080 H 0 0 0 0 0 0 9.7628 3.3353 7.6285 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 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 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 14 1 0 0 0 12 17 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 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 > ZINC03351333 > 12_S_17_11_14_13 > -19.7736 > 7.83771e-05 > 1 > 12_S_17_11_14_13 > 12_S_17_11_14_13 > ZINC03351333-283 $$$$ ZINC03351334 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5059 -4.3971 0.8259 C 0 0 0 0 0 0 2.1197 -2.9983 0.7545 C 0 0 0 0 0 0 1.2703 -2.1865 -0.0414 O 0 0 0 0 0 0 1.4169 -0.8223 0.0756 C 0 0 0 0 0 0 2.6705 -0.2119 0.3220 C 0 0 0 0 0 0 2.7853 1.1903 0.3780 C 0 0 0 0 0 0 1.6515 1.9991 0.1804 C 0 0 0 0 0 0 0.4011 1.4041 -0.0686 C 0 0 0 0 0 0 0.2771 -0.0020 -0.1113 C 0 0 0 0 0 0 -0.9983 -0.5766 -0.3547 N 0 0 0 0 0 0 -1.7762 -0.2537 -1.5420 C 0 0 0 0 0 0 -3.1661 -0.8890 -1.3261 C 0 0 1 0 0 0 -3.4361 -1.4831 -2.1998 H 0 0 0 0 0 0 -3.0015 -1.8006 -0.0979 C 0 0 0 0 0 0 -1.6509 -1.4103 0.4704 C 0 0 0 0 0 0 -1.2629 -1.8289 1.5607 O 0 0 0 0 0 0 -4.2468 0.1676 -1.0717 C 0 0 0 0 0 0 -4.0653 1.0439 -0.2311 O 0 0 0 0 0 0 -5.3693 0.0835 -1.7953 N 0 0 0 0 0 0 -6.4864 1.0169 -1.6879 C 0 0 0 0 0 0 -7.3408 0.7495 -0.4366 C 0 0 0 0 0 0 -8.5163 1.7029 -0.3400 C 0 0 0 0 0 0 -8.3336 2.9888 0.2143 C 0 0 0 0 0 0 -9.4195 3.8832 0.2999 C 0 0 0 0 0 0 -10.6854 3.4865 -0.1724 C 0 0 0 0 0 0 -10.8771 2.2049 -0.7219 C 0 0 0 0 0 0 -9.7901 1.3120 -0.8080 C 0 0 0 0 0 0 -12.0812 4.6017 -0.0575 S 0 0 0 0 0 0 -11.6877 5.7767 0.7308 O 0 0 0 0 0 0 -12.7069 4.7405 -1.3785 O 0 0 0 0 0 0 -13.1751 3.7331 0.9097 N 0 0 0 0 0 0 0.5118 -4.3571 1.2729 H 0 0 0 0 0 0 1.4101 -4.8335 -0.1682 H 0 0 0 0 0 0 2.1200 -5.0637 1.4310 H 0 0 0 0 0 0 3.1153 -3.0510 0.3126 H 0 0 0 0 0 0 2.2146 -2.5891 1.7621 H 0 0 0 0 0 0 3.5608 -0.8070 0.4541 H 0 0 0 0 0 0 3.7466 1.6454 0.5667 H 0 0 0 0 0 0 1.7389 3.0751 0.2238 H 0 0 0 0 0 0 -0.4677 2.0324 -0.2031 H 0 0 0 0 0 0 -1.8251 0.8251 -1.6988 H 0 0 0 0 0 0 -1.2834 -0.6857 -2.4135 H 0 0 0 0 0 0 -3.7759 -1.6651 0.6589 H 0 0 0 0 0 0 -2.9799 -2.8529 -0.3795 H 0 0 0 0 0 0 -5.4485 -0.6610 -2.4706 H 0 0 0 0 0 0 -6.1094 2.0418 -1.6746 H 0 0 0 0 0 0 -7.1014 0.9258 -2.5837 H 0 0 0 0 0 0 -7.7076 -0.2776 -0.4406 H 0 0 0 0 0 0 -6.7351 0.8532 0.4654 H 0 0 0 0 0 0 -7.3599 3.2933 0.5735 H 0 0 0 0 0 0 -9.2872 4.8691 0.7218 H 0 0 0 0 0 0 -11.8586 1.9225 -1.0749 H 0 0 0 0 0 0 -9.9402 0.3303 -1.2341 H 0 0 0 0 0 0 -12.8419 3.7535 1.8707 H 0 0 0 0 0 0 -14.0840 4.1845 0.8376 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 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 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 14 1 0 0 0 12 17 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 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 > ZINC03351334 > 12_R_17_11_14_13 > -19.8872 > 6.12747e-05 > 1 > 12_R_17_11_14_13 > 12_R_17_11_14_13 > ZINC03351334-284 $$$$ ZINC03351756 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.4499 5.9234 -0.3422 C 0 0 0 0 0 0 -2.2729 5.4533 -0.9560 C 0 0 0 0 0 0 -2.1154 4.0785 -1.2167 C 0 0 0 0 0 0 -3.1344 3.1672 -0.8637 C 0 0 0 0 0 0 -4.3126 3.6424 -0.2500 C 0 0 0 0 0 0 -4.4688 5.0178 0.0110 C 0 0 0 0 0 0 -2.9574 1.6836 -1.1526 C 0 0 0 0 0 0 -1.7779 1.0829 -0.5260 N 0 0 0 0 0 0 -0.7576 0.4476 -1.3464 C 0 0 0 0 0 0 0.5265 0.4759 -0.4876 C 0 0 2 0 0 0 1.0424 -0.4810 -0.5685 H 0 0 0 0 0 0 0.0222 0.6919 0.9500 C 0 0 0 0 0 0 -1.3903 1.2070 0.7506 C 0 0 0 0 0 0 -2.0528 1.6678 1.6755 O 0 0 0 0 0 0 1.5307 1.5682 -0.8869 C 0 0 0 0 0 0 1.2985 2.3883 -1.7729 O 0 0 0 0 0 0 2.6518 1.5201 -0.1576 O 0 0 0 0 0 0 3.6882 2.4671 -0.4113 C 0 0 0 0 0 0 4.8278 2.2865 0.5960 C 0 0 0 0 0 0 5.9077 2.8314 0.3822 O 0 0 0 0 0 0 4.5534 1.5447 1.6847 N 0 0 0 0 0 0 5.3819 1.2075 2.7882 C 0 0 0 0 0 0 4.7395 0.7573 3.9633 C 0 0 0 0 0 0 5.4958 0.3889 5.0938 C 0 0 0 0 0 0 6.8997 0.4587 5.0469 C 0 0 0 0 0 0 7.5551 0.8962 3.8811 C 0 0 0 0 0 0 6.7981 1.2662 2.7513 C 0 0 0 0 0 0 7.8427 -0.0032 6.4970 S 0 0 0 0 0 0 7.3826 -1.3101 6.9825 O 0 0 0 0 0 0 9.2643 0.2642 6.2445 O 0 0 0 0 0 0 7.3446 1.1457 7.6446 N 0 0 0 0 0 0 -3.5699 6.9777 -0.1396 H 0 0 0 0 0 0 -1.4897 6.1465 -1.2259 H 0 0 0 0 0 0 -1.2083 3.7256 -1.6870 H 0 0 0 0 0 0 -5.0967 2.9553 0.0331 H 0 0 0 0 0 0 -5.3697 5.3771 0.4867 H 0 0 0 0 0 0 -2.9249 1.5465 -2.2338 H 0 0 0 0 0 0 -3.8352 1.1385 -0.8033 H 0 0 0 0 0 0 -0.6495 0.9480 -2.3101 H 0 0 0 0 0 0 -1.0570 -0.5809 -1.5504 H 0 0 0 0 0 0 -0.0126 -0.2455 1.5045 H 0 0 0 0 0 0 0.6037 1.4112 1.5283 H 0 0 0 0 0 0 4.0806 2.3390 -1.4218 H 0 0 0 0 0 0 3.3104 3.4879 -0.3273 H 0 0 0 0 0 0 3.5995 1.2183 1.7186 H 0 0 0 0 0 0 3.6619 0.6966 4.0140 H 0 0 0 0 0 0 5.0139 0.0491 5.9994 H 0 0 0 0 0 0 8.6343 0.9416 3.8547 H 0 0 0 0 0 0 7.3285 1.5838 1.8657 H 0 0 0 0 0 0 7.7865 2.0353 7.4242 H 0 0 0 0 0 0 7.6387 0.8202 8.5627 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 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 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 1 0 0 0 10 12 1 0 0 0 10 15 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 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 43 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 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 > ZINC03351756 > 10_S_15_9_12_11 > -36.3196 > 0.000100305 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC03351756-285 $$$$ ZINC03351758 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.6886 -1.6864 -4.3994 C 0 0 0 0 0 0 4.4911 -0.5908 -4.7723 C 0 0 0 0 0 0 4.6935 0.4744 -3.8731 C 0 0 0 0 0 0 4.0916 0.4486 -2.5973 C 0 0 0 0 0 0 3.2883 -0.6519 -2.2271 C 0 0 0 0 0 0 3.0872 -1.7165 -3.1265 C 0 0 0 0 0 0 4.3069 1.5931 -1.6177 C 0 0 0 0 0 0 3.0745 2.2461 -1.1708 N 0 0 0 0 0 0 2.7428 2.2908 0.2453 C 0 0 0 0 0 0 1.2113 2.4884 0.2957 C 0 0 1 0 0 0 0.9620 3.2248 1.0598 H 0 0 0 0 0 0 0.8459 3.0216 -1.1006 C 0 0 0 0 0 0 2.0607 2.6694 -1.9378 C 0 0 0 0 0 0 2.0642 2.7796 -3.1603 O 0 0 0 0 0 0 0.4196 1.2122 0.6191 C 0 0 0 0 0 0 0.9572 0.1131 0.7391 O 0 0 0 0 0 0 -0.8936 1.4434 0.7355 O 0 0 0 0 0 0 -1.7654 0.3569 1.0422 C 0 0 0 0 0 0 -3.2170 0.8422 1.0707 C 0 0 0 0 0 0 -4.0533 0.1991 1.7003 O 0 0 0 0 0 0 -3.4814 1.9733 0.3917 N 0 0 0 0 0 0 -4.7114 2.6642 0.2266 C 0 0 0 0 0 0 -4.6441 4.0204 -0.1637 C 0 0 0 0 0 0 -5.8238 4.7654 -0.3611 C 0 0 0 0 0 0 -7.0758 4.1508 -0.1797 C 0 0 0 0 0 0 -7.1600 2.7973 0.1963 C 0 0 0 0 0 0 -5.9796 2.0533 0.3955 C 0 0 0 0 0 0 -8.5633 5.1170 -0.4246 S 0 0 0 0 0 0 -8.4200 5.9394 -1.6324 O 0 0 0 0 0 0 -9.7316 4.2514 -0.2195 O 0 0 0 0 0 0 -8.5316 6.1831 0.8969 N 0 0 0 0 0 0 3.5321 -2.5016 -5.0908 H 0 0 0 0 0 0 4.9482 -0.5645 -5.7506 H 0 0 0 0 0 0 5.3035 1.3141 -4.1728 H 0 0 0 0 0 0 2.8217 -0.6821 -1.2524 H 0 0 0 0 0 0 2.4698 -2.5553 -2.8398 H 0 0 0 0 0 0 4.9383 2.3527 -2.0802 H 0 0 0 0 0 0 4.8664 1.2118 -0.7631 H 0 0 0 0 0 0 3.2520 3.1403 0.7017 H 0 0 0 0 0 0 3.0844 1.3942 0.7651 H 0 0 0 0 0 0 -0.0490 2.5727 -1.5338 H 0 0 0 0 0 0 0.7172 4.1036 -1.0925 H 0 0 0 0 0 0 -1.6772 -0.4339 0.2949 H 0 0 0 0 0 0 -1.5115 -0.0722 2.0134 H 0 0 0 0 0 0 -2.6600 2.4110 0.0028 H 0 0 0 0 0 0 -3.6898 4.5054 -0.3095 H 0 0 0 0 0 0 -5.7833 5.8048 -0.6539 H 0 0 0 0 0 0 -8.1269 2.3329 0.3255 H 0 0 0 0 0 0 -6.0737 1.0127 0.6694 H 0 0 0 0 0 0 -8.7952 5.6682 1.7338 H 0 0 0 0 0 0 -9.1985 6.9295 0.7134 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 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 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 1 0 0 0 10 12 1 0 0 0 10 15 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 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 43 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 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 > ZINC03351758 > 10_R_15_9_12_11 > -36.1802 > 8.46853e-05 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC03351758-286 $$$$ ZINC03355253 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.0449 -4.8596 -0.5360 C 0 0 0 0 0 0 7.9995 -4.6726 0.5826 C 0 0 0 0 0 0 8.6374 -3.8607 1.7236 C 0 0 0 0 0 0 7.5497 -6.0390 1.1392 C 0 0 0 0 0 0 6.8479 -3.9001 0.0985 N 0 0 0 0 0 0 5.9868 -4.2117 -0.8893 C 0 0 0 0 0 0 6.0702 -5.2471 -1.5441 O 0 0 0 0 0 0 5.0569 -3.2559 -1.0438 N 0 0 0 0 0 0 4.0369 -3.2156 -1.9208 C 0 0 0 0 0 0 3.7672 -4.0661 -2.7656 O 0 0 0 0 0 0 3.1547 -1.9787 -1.8219 C 0 0 0 0 0 0 2.3419 -1.8284 -0.2022 S 0 0 0 0 0 0 1.3733 -0.3924 -0.5247 C 0 0 0 0 0 0 1.6476 0.5463 -1.4366 N 0 0 0 0 0 0 0.6360 1.4963 -1.3312 N 0 0 0 0 0 0 -0.1743 1.0696 -0.3558 C 0 0 0 0 0 0 0.2545 -0.0971 0.1522 N 0 0 0 0 0 0 -0.3375 -0.8580 1.1873 N 0 0 0 0 0 0 -1.4019 1.7989 0.1067 C 0 0 0 0 0 0 -1.3811 2.1744 1.5869 C 0 0 0 0 0 0 -2.2689 1.5042 2.4583 C 0 0 0 0 0 0 -2.2839 1.7955 3.8335 C 0 0 0 0 0 0 -1.4112 2.7659 4.3542 C 0 0 0 0 0 0 -0.5251 3.4516 3.5001 C 0 0 0 0 0 0 -0.5044 3.1654 2.1080 C 0 0 0 0 0 0 0.3944 3.8834 1.2819 C 0 0 0 0 0 0 1.2555 4.8540 1.8281 C 0 0 0 0 0 0 1.2298 5.1254 3.2075 C 0 0 0 0 0 0 0.3394 4.4256 4.0415 C 0 0 0 0 0 0 9.3545 -3.9046 -0.9615 H 0 0 0 0 0 0 9.9404 -5.3563 -0.1609 H 0 0 0 0 0 0 8.6633 -5.4735 -1.3528 H 0 0 0 0 0 0 7.9380 -3.7016 2.5455 H 0 0 0 0 0 0 9.5062 -4.3759 2.1362 H 0 0 0 0 0 0 8.9771 -2.8822 1.3812 H 0 0 0 0 0 0 7.1339 -6.6798 0.3606 H 0 0 0 0 0 0 8.3872 -6.5814 1.5791 H 0 0 0 0 0 0 6.7890 -5.9281 1.9126 H 0 0 0 0 0 0 6.7035 -3.0288 0.5782 H 0 0 0 0 0 0 5.1056 -2.4655 -0.4296 H 0 0 0 0 0 0 2.3902 -2.0218 -2.5993 H 0 0 0 0 0 0 3.7584 -1.0927 -2.0208 H 0 0 0 0 0 0 0.2789 -1.6370 1.3746 H 0 0 0 0 0 0 -0.3484 -0.2741 2.0136 H 0 0 0 0 0 0 -1.5307 2.7012 -0.4919 H 0 0 0 0 0 0 -2.2674 1.1730 -0.1108 H 0 0 0 0 0 0 -2.9449 0.7523 2.0760 H 0 0 0 0 0 0 -2.9662 1.2752 4.4904 H 0 0 0 0 0 0 -1.4291 2.9852 5.4119 H 0 0 0 0 0 0 0.4457 3.7112 0.2179 H 0 0 0 0 0 0 1.9364 5.3919 1.1841 H 0 0 0 0 0 0 1.8901 5.8718 3.6250 H 0 0 0 0 0 0 0.3226 4.6425 5.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 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 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 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 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 29 1 0 0 0 24 25 1 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 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03355253 > -1.83417 > 6.24023e-05 > 1 > ZINC03355253-287 $$$$ ZINC03356245 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7338 -6.8467 -0.7131 C 0 0 0 0 0 0 -2.9608 -6.2335 -1.0332 C 0 0 0 0 0 0 -3.0987 -4.8353 -0.9315 C 0 0 0 0 0 0 -2.0094 -4.0462 -0.5082 C 0 0 0 0 0 0 -2.1427 -2.6466 -0.4043 C 0 0 0 0 0 0 -1.0583 -1.8524 0.0278 C 0 0 0 0 0 0 0.1766 -2.4737 0.3309 C 0 0 0 0 0 0 0.3149 -3.8721 0.2284 C 0 0 0 0 0 0 -0.7750 -4.6628 -0.1875 C 0 0 0 0 0 0 -0.6419 -6.0629 -0.2914 C 0 0 0 0 0 0 -1.2186 -0.3631 0.1169 C 0 0 0 0 0 0 -1.9800 0.2467 -0.6312 O 0 0 0 0 0 0 -0.5235 0.2312 1.0883 N 0 0 0 0 0 0 -0.4029 1.6676 1.2795 C 0 0 0 0 0 0 1.0795 2.0319 1.2608 C 0 0 0 0 0 0 1.9094 1.2447 1.7144 O 0 0 0 0 0 0 1.4140 3.2187 0.7448 N 0 0 0 0 0 0 2.7875 3.6989 0.6562 C 0 0 0 0 0 0 2.8564 5.0464 -0.0763 C 0 0 0 0 0 0 4.2777 5.5662 -0.1783 C 0 0 0 0 0 0 4.7934 6.4186 0.8228 C 0 0 0 0 0 0 6.1161 6.8961 0.7305 C 0 0 0 0 0 0 6.9205 6.5159 -0.3601 C 0 0 0 0 0 0 6.4136 5.6687 -1.3642 C 0 0 0 0 0 0 5.0904 5.1921 -1.2711 C 0 0 0 0 0 0 8.5924 7.1465 -0.4742 S 0 0 0 0 0 0 9.3432 6.7673 0.7290 O 0 0 0 0 0 0 9.1110 6.8698 -1.8201 O 0 0 0 0 0 0 8.3666 8.8289 -0.3967 N 0 0 0 0 0 0 -1.6293 -7.9190 -0.7923 H 0 0 0 0 0 0 -3.7972 -6.8353 -1.3578 H 0 0 0 0 0 0 -4.0425 -4.3720 -1.1797 H 0 0 0 0 0 0 -3.0812 -2.1721 -0.6549 H 0 0 0 0 0 0 1.0313 -1.8851 0.6331 H 0 0 0 0 0 0 1.2629 -4.3331 0.4646 H 0 0 0 0 0 0 0.2961 -6.5409 -0.0499 H 0 0 0 0 0 0 0.1118 -0.3349 1.6311 H 0 0 0 0 0 0 -0.9438 2.2306 0.5166 H 0 0 0 0 0 0 -0.8268 1.9368 2.2469 H 0 0 0 0 0 0 0.6789 3.8028 0.3773 H 0 0 0 0 0 0 3.2007 3.7943 1.6622 H 0 0 0 0 0 0 3.3977 2.9584 0.1348 H 0 0 0 0 0 0 2.4435 4.9505 -1.0818 H 0 0 0 0 0 0 2.2443 5.7883 0.4387 H 0 0 0 0 0 0 4.1814 6.7075 1.6655 H 0 0 0 0 0 0 6.5261 7.5482 1.4885 H 0 0 0 0 0 0 7.0427 5.3869 -2.1964 H 0 0 0 0 0 0 4.7059 4.5368 -2.0401 H 0 0 0 0 0 0 9.2690 9.2570 -0.2025 H 0 0 0 0 0 0 8.0057 9.1470 -1.2930 H 0 0 0 0 0 0 1 10 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 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 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 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03356245 > -51.01 > 9.17841e-05 > 1 > ZINC03356245-288 $$$$ ZINC03356249 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.9157 4.6764 5.2803 C 0 0 0 0 0 0 -3.4941 3.9487 4.2064 O 0 0 0 0 0 0 -2.6516 3.3183 3.3186 C 0 0 0 0 0 0 -3.2594 2.5516 2.3022 C 0 0 0 0 0 0 -2.4777 1.8719 1.3472 C 0 0 0 0 0 0 -1.0751 1.9578 1.4096 C 0 0 0 0 0 0 -0.4505 2.7225 2.4123 C 0 0 0 0 0 0 -1.2358 3.3999 3.3673 C 0 0 0 0 0 0 -0.0854 1.1254 0.1703 S 0 0 0 0 0 0 -0.2964 -0.3223 0.2898 O 0 0 0 0 0 0 1.2664 1.7027 0.1844 O 0 0 0 0 0 0 -0.8230 1.6115 -1.2892 N 0 0 1 0 0 0 -0.6052 2.9757 -1.7545 C 0 0 0 0 0 0 -1.0440 3.1522 -3.2020 C 0 0 0 0 0 0 -0.9360 2.2106 -3.9843 O 0 0 0 0 0 0 -1.5496 4.3376 -3.5570 N 0 0 0 0 0 0 -2.0205 4.6354 -4.9043 C 0 0 0 0 0 0 -2.5646 6.0682 -4.9965 C 0 0 0 0 0 0 -3.0604 6.4004 -6.3909 C 0 0 0 0 0 0 -2.1791 6.9646 -7.3396 C 0 0 0 0 0 0 -2.6376 7.2688 -8.6373 C 0 0 0 0 0 0 -3.9765 7.0028 -8.9829 C 0 0 0 0 0 0 -4.8619 6.4432 -8.0426 C 0 0 0 0 0 0 -4.4024 6.1394 -6.7453 C 0 0 0 0 0 0 -4.5787 7.4049 -10.6206 S 0 0 0 0 0 0 -3.5972 8.2731 -11.2837 O 0 0 0 0 0 0 -5.0883 6.1903 -11.2686 O 0 0 0 0 0 0 -5.9276 8.3863 -10.2969 N 0 0 0 0 0 0 -3.7090 5.0864 5.9053 H 0 0 0 0 0 0 -2.2985 4.0348 5.9108 H 0 0 0 0 0 0 -2.3167 5.5129 4.9181 H 0 0 0 0 0 0 -4.3368 2.4832 2.2591 H 0 0 0 0 0 0 -2.9406 1.2827 0.5688 H 0 0 0 0 0 0 0.6278 2.7832 2.4438 H 0 0 0 0 0 0 -0.7275 3.9753 4.1259 H 0 0 0 0 0 0 -0.5823 0.9593 -2.0382 H 0 0 0 0 0 0 -1.1311 3.6685 -1.0975 H 0 0 0 0 0 0 0.4582 3.2133 -1.7000 H 0 0 0 0 0 0 -1.6175 5.0599 -2.8578 H 0 0 0 0 0 0 -1.2003 4.4979 -5.6119 H 0 0 0 0 0 0 -2.7974 3.9200 -5.1819 H 0 0 0 0 0 0 -3.3835 6.2070 -4.2891 H 0 0 0 0 0 0 -1.7906 6.7846 -4.7172 H 0 0 0 0 0 0 -1.1490 7.1638 -7.0798 H 0 0 0 0 0 0 -1.9705 7.7002 -9.3699 H 0 0 0 0 0 0 -5.8853 6.2484 -8.3297 H 0 0 0 0 0 0 -5.0836 5.7030 -6.0286 H 0 0 0 0 0 0 -5.5966 9.3062 -10.0158 H 0 0 0 0 0 0 -6.4797 8.4499 -11.1493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 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 36 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 M END > ZINC03356249 > -57.141 > 0.000110987 > 1 > 12_R_9_13_36 > 12_R_9_13_36 > ZINC03356249-289 $$$$ ZINC03361773 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.6472 7.6940 9.6996 C 0 0 0 0 0 0 -5.5227 6.1716 9.5639 C 0 0 0 0 0 0 -4.9626 5.7443 8.1996 C 0 0 0 0 0 0 -4.8398 4.2211 8.0682 C 0 0 0 0 0 0 -4.3187 3.9047 6.7897 O 0 0 0 0 0 0 -4.1251 2.6154 6.4549 C 0 0 0 0 0 0 -4.3794 1.6723 7.2063 O 0 0 0 0 0 0 -3.5712 2.4461 5.0798 C 0 0 0 0 0 0 -3.3152 1.1457 4.5916 C 0 0 0 0 0 0 -2.7915 0.9533 3.2984 C 0 0 0 0 0 0 -2.5062 2.0566 2.4676 C 0 0 0 0 0 0 -2.7701 3.3611 2.9482 C 0 0 0 0 0 0 -3.2940 3.5522 4.2419 C 0 0 0 0 0 0 -1.9930 1.7770 1.1719 N 0 0 0 0 0 0 -1.3963 2.5898 0.2822 C 0 0 0 0 0 0 -1.1812 3.7853 0.4626 O 0 0 0 0 0 0 -0.9618 1.9528 -1.0380 C 0 0 0 0 0 0 -0.9036 0.1263 -1.0249 S 0 0 0 0 0 0 -0.3417 -0.1351 -2.6758 C 0 0 0 0 0 0 -0.1695 0.8019 -3.6091 N 0 0 0 0 0 0 0.2934 0.1368 -4.7387 N 0 0 0 0 0 0 0.3630 -1.1643 -4.4243 C 0 0 0 0 0 0 -0.0203 -1.3475 -3.1474 N 0 0 0 0 0 0 -0.0386 -2.5569 -2.4160 N 0 0 0 0 0 0 0.8205 -2.1875 -5.3609 C 0 0 0 0 0 0 1.8546 -1.9035 -6.2740 C 0 0 0 0 0 0 2.2789 -2.9102 -7.1608 C 0 0 0 0 0 0 1.6472 -4.1639 -7.1059 C 0 0 0 0 0 0 0.6535 -4.4464 -6.2423 N 0 0 0 0 0 0 0.2505 -3.4763 -5.3950 C 0 0 0 0 0 0 -6.0468 7.9664 10.6770 H 0 0 0 0 0 0 -4.6778 8.1819 9.5914 H 0 0 0 0 0 0 -6.3157 8.1059 8.9428 H 0 0 0 0 0 0 -6.5021 5.7157 9.7163 H 0 0 0 0 0 0 -4.8797 5.7911 10.3588 H 0 0 0 0 0 0 -3.9826 6.1986 8.0476 H 0 0 0 0 0 0 -5.6061 6.1232 7.4045 H 0 0 0 0 0 0 -5.8158 3.7503 8.1953 H 0 0 0 0 0 0 -4.1806 3.8264 8.8430 H 0 0 0 0 0 0 -3.5213 0.2850 5.2127 H 0 0 0 0 0 0 -2.6067 -0.0542 2.9553 H 0 0 0 0 0 0 -2.5857 4.2352 2.3421 H 0 0 0 0 0 0 -3.4807 4.5620 4.5780 H 0 0 0 0 0 0 -2.0269 0.8123 0.8778 H 0 0 0 0 0 0 0.0254 2.3390 -1.2955 H 0 0 0 0 0 0 -1.6472 2.2878 -1.8173 H 0 0 0 0 0 0 0.9011 -2.7101 -2.0778 H 0 0 0 0 0 0 -0.6222 -2.3956 -1.6061 H 0 0 0 0 0 0 2.3204 -0.9286 -6.2938 H 0 0 0 0 0 0 3.0701 -2.7251 -7.8723 H 0 0 0 0 0 0 1.9466 -4.9593 -7.7724 H 0 0 0 0 0 0 -0.5615 -3.7446 -4.7359 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 6 1 0 0 0 6 7 2 0 0 0 6 8 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 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 17 46 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 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 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC03361773 > -15.9706 > 9.46464e-05 > 1 > ZINC03361773-290 $$$$ ZINC03367652 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.6553 9.0771 3.2389 C 0 0 0 0 0 0 1.2706 7.7695 2.7280 C 0 0 0 0 0 0 0.2118 6.8064 2.3896 N 0 0 0 0 0 0 -0.1594 5.8135 3.4121 C 0 0 0 0 0 0 0.8970 4.7065 3.5599 C 0 0 0 0 0 0 -0.3629 6.6724 0.7569 S 0 0 0 0 0 0 -0.1420 7.9740 0.1099 O 0 0 0 0 0 0 -1.7028 6.0704 0.8092 O 0 0 0 0 0 0 0.7692 5.4884 0.0349 C 0 0 0 0 0 0 2.0325 5.9191 -0.4139 C 0 0 0 0 0 0 2.9352 4.9841 -0.9576 C 0 0 0 0 0 0 2.5704 3.6252 -1.0449 C 0 0 0 0 0 0 1.3007 3.1939 -0.5970 C 0 0 0 0 0 0 0.3940 4.1354 -0.0669 C 0 0 0 0 0 0 0.9182 1.7861 -0.6634 C 0 0 0 0 0 0 -0.2545 1.3709 -1.1576 N 0 0 0 0 0 0 -0.2639 -0.0137 -1.0494 N 0 0 0 0 0 0 0.8983 -0.3493 -0.4838 C 0 0 0 0 0 0 1.6456 0.7375 -0.2364 N 0 0 0 0 0 0 2.9109 0.7765 0.3887 C 0 0 0 0 0 0 3.0452 1.3539 1.6699 C 0 0 0 0 0 0 4.3097 1.4119 2.2871 C 0 0 0 0 0 0 5.4409 0.8935 1.6269 C 0 0 0 0 0 0 5.3086 0.3160 0.3489 C 0 0 0 0 0 0 4.0455 0.2575 -0.2713 C 0 0 0 0 0 0 1.4036 -1.9918 -0.0808 S 0 0 0 0 0 0 -0.0472 -2.9015 -0.7167 C 0 0 0 0 0 0 0.0377 -4.4168 -0.5383 C 0 0 0 0 0 0 -0.8352 -5.1512 -0.9809 O 0 0 0 0 0 0 1.0831 -4.9162 0.1114 N 0 0 0 0 0 0 1.4300 9.8047 3.4810 H 0 0 0 0 0 0 0.0056 9.5246 2.4854 H 0 0 0 0 0 0 0.0595 8.9124 4.1369 H 0 0 0 0 0 0 1.9426 7.3553 3.4789 H 0 0 0 0 0 0 1.8767 7.9699 1.8441 H 0 0 0 0 0 0 -0.3049 6.3221 4.3658 H 0 0 0 0 0 0 -1.1251 5.3740 3.1580 H 0 0 0 0 0 0 1.8631 5.1009 3.8725 H 0 0 0 0 0 0 0.5841 3.9825 4.3126 H 0 0 0 0 0 0 1.0434 4.1619 2.6290 H 0 0 0 0 0 0 2.2954 6.9646 -0.3411 H 0 0 0 0 0 0 3.9048 5.3089 -1.3076 H 0 0 0 0 0 0 3.2675 2.9132 -1.4635 H 0 0 0 0 0 0 -0.5830 3.8235 0.2752 H 0 0 0 0 0 0 2.1816 1.7534 2.1822 H 0 0 0 0 0 0 4.4124 1.8529 3.2683 H 0 0 0 0 0 0 6.4109 0.9368 2.1020 H 0 0 0 0 0 0 6.1768 -0.0832 -0.1558 H 0 0 0 0 0 0 3.9513 -0.1869 -1.2522 H 0 0 0 0 0 0 -0.9471 -2.5475 -0.2121 H 0 0 0 0 0 0 -0.1716 -2.6868 -1.7788 H 0 0 0 0 0 0 1.7850 -4.2795 0.4586 H 0 0 0 0 0 0 1.1465 -5.9133 0.2345 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 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 45 1 0 0 0 22 23 1 0 0 0 22 46 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 49 1 0 0 0 26 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 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03367652 > -22.8527 > 6.53873e-05 > 1 > ZINC03367652-291 $$$$ ZINC03368208 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3916 -4.8917 -12.8297 C 0 0 0 0 0 0 0.1470 -4.2011 -11.5040 C 0 0 0 0 0 0 -0.3696 -2.8922 -11.4730 C 0 0 0 0 0 0 -0.5932 -2.2487 -10.2421 C 0 0 0 0 0 0 -0.2912 -2.9018 -9.0226 C 0 0 0 0 0 0 0.2187 -4.2237 -9.0570 C 0 0 0 0 0 0 0.4388 -4.8626 -10.2956 C 0 0 0 0 0 0 0.5465 -4.9699 -7.7750 C 0 0 0 0 0 0 -0.5270 -2.3086 -7.7502 N 0 0 0 0 0 0 -0.5864 -1.0036 -7.4262 C 0 0 0 0 0 0 -0.3932 -0.0928 -8.2270 O 0 0 0 0 0 0 -0.8648 -0.8476 -6.1216 N 0 0 0 0 0 0 -0.9935 0.2956 -5.4231 C 0 0 0 0 0 0 -0.8779 1.4365 -5.8638 O 0 0 0 0 0 0 -1.3151 0.1117 -3.9461 C 0 0 0 0 0 0 -0.0412 -0.8401 -3.0637 S 0 0 0 0 0 0 -0.7054 -0.7182 -1.4360 C 0 0 0 0 0 0 -1.9970 -0.5699 -1.1341 N 0 0 0 0 0 0 -2.0618 -0.5358 0.2549 N 0 0 0 0 0 0 -0.8066 -0.6803 0.7060 C 0 0 0 0 0 0 0.0463 -0.7856 -0.3296 N 0 0 0 0 0 0 1.4536 -0.9236 -0.2705 N 0 0 0 0 0 0 -0.4612 -0.6839 2.1280 C 0 0 0 0 0 0 -0.9417 0.3725 2.9319 C 0 0 0 0 0 0 -0.6367 0.4252 4.3037 C 0 0 0 0 0 0 0.1518 -0.5850 4.8806 C 0 0 0 0 0 0 0.6284 -1.6476 4.0896 C 0 0 0 0 0 0 0.3253 -1.7151 2.7048 C 0 0 0 0 0 0 0.7553 -2.7436 1.8892 O 0 0 0 0 0 0 1.4199 -3.8490 2.4855 C 0 0 0 0 0 0 1.4118 -4.7068 -13.1665 H 0 0 0 0 0 0 0.2479 -5.9688 -12.7402 H 0 0 0 0 0 0 -0.2942 -4.5238 -13.5934 H 0 0 0 0 0 0 -0.6004 -2.3726 -12.3916 H 0 0 0 0 0 0 -1.0060 -1.2510 -10.2593 H 0 0 0 0 0 0 0.8355 -5.8671 -10.3223 H 0 0 0 0 0 0 -0.3583 -5.1397 -7.1916 H 0 0 0 0 0 0 0.9972 -5.9403 -7.9843 H 0 0 0 0 0 0 1.2537 -4.3989 -7.1726 H 0 0 0 0 0 0 -0.6007 -2.9712 -7.0003 H 0 0 0 0 0 0 -0.9970 -1.6788 -5.5778 H 0 0 0 0 0 0 -2.2831 -0.3811 -3.8507 H 0 0 0 0 0 0 -1.4120 1.0923 -3.4773 H 0 0 0 0 0 0 1.6441 -1.5571 0.4964 H 0 0 0 0 0 0 1.7439 -1.3830 -1.1218 H 0 0 0 0 0 0 -1.5504 1.1478 2.4879 H 0 0 0 0 0 0 -1.0084 1.2387 4.9105 H 0 0 0 0 0 0 0.3885 -0.5476 5.9343 H 0 0 0 0 0 0 1.2262 -2.4022 4.5768 H 0 0 0 0 0 0 1.6316 -4.5962 1.7207 H 0 0 0 0 0 0 2.3724 -3.5514 2.9259 H 0 0 0 0 0 0 0.8008 -4.3252 3.2472 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 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 1 0 0 0 12 13 1 0 0 0 12 41 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 15 43 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 44 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 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 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03368208 > 5.23085 > 0.000124247 > 1 > ZINC03368208-292 $$$$ ZINC03368257 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.5664 -3.6651 2.7024 C 0 0 0 0 0 0 0.8711 -2.6337 2.0158 O 0 0 0 0 0 0 0.4217 -1.5466 2.7397 C 0 0 0 0 0 0 0.7503 -1.3368 4.1043 C 0 0 0 0 0 0 0.2523 -0.2199 4.8018 C 0 0 0 0 0 0 -0.5832 0.7035 4.1503 C 0 0 0 0 0 0 -0.9137 0.5097 2.7971 C 0 0 0 0 0 0 -0.4121 -0.6020 2.0862 C 0 0 0 0 0 0 -0.7860 -0.7477 0.6791 C 0 0 0 0 0 0 -2.0539 -0.6898 0.2442 N 0 0 0 0 0 0 -2.0146 -0.8619 -1.1358 N 0 0 0 0 0 0 -0.7250 -0.9996 -1.4504 C 0 0 0 0 0 0 0.0490 -0.9207 -0.3615 N 0 0 0 0 0 0 1.4601 -1.0051 -0.3286 N 0 0 0 0 0 0 -0.0691 -1.2462 -3.0685 S 0 0 0 0 0 0 -1.6371 -1.5265 -3.9619 C 0 0 0 0 0 0 -1.4717 -1.8183 -5.4524 C 0 0 0 0 0 0 -2.4083 -2.2942 -6.0878 O 0 0 0 0 0 0 -0.2959 -1.5020 -6.0120 N 0 0 0 0 0 0 0.1504 -1.8528 -7.3552 C 0 0 0 0 0 0 0.1581 -3.3481 -7.6341 C 0 0 0 0 0 0 1.2585 -4.1303 -7.2371 C 0 0 0 0 0 0 1.2723 -5.5132 -7.4953 C 0 0 0 0 0 0 0.1782 -6.1370 -8.1457 C 0 0 0 0 0 0 -0.9372 -5.3571 -8.5303 C 0 0 0 0 0 0 -0.9340 -3.9628 -8.2771 C 0 0 0 0 0 0 -1.9826 -6.0142 -9.1456 O 0 0 0 0 0 0 -3.2013 -5.3092 -9.3282 C 0 0 0 0 0 0 0.1270 -7.4870 -8.4274 O 0 0 0 0 0 0 1.2217 -8.3022 -8.0399 C 0 0 0 0 0 0 2.5192 -3.3094 3.0966 H 0 0 0 0 0 0 0.9684 -4.0784 3.5160 H 0 0 0 0 0 0 1.7812 -4.4772 2.0080 H 0 0 0 0 0 0 1.3844 -2.0214 4.6459 H 0 0 0 0 0 0 0.5086 -0.0744 5.8414 H 0 0 0 0 0 0 -0.9717 1.5581 4.6859 H 0 0 0 0 0 0 -1.5589 1.2173 2.2956 H 0 0 0 0 0 0 1.6866 -1.6284 0.4364 H 0 0 0 0 0 0 1.7420 -1.4613 -1.1850 H 0 0 0 0 0 0 -2.1640 -2.3648 -3.5041 H 0 0 0 0 0 0 -2.2782 -0.6508 -3.8559 H 0 0 0 0 0 0 0.3883 -1.1071 -5.3836 H 0 0 0 0 0 0 -0.4925 -1.3521 -8.0812 H 0 0 0 0 0 0 1.1532 -1.4535 -7.5095 H 0 0 0 0 0 0 2.0977 -3.6722 -6.7346 H 0 0 0 0 0 0 2.1362 -6.0767 -7.1804 H 0 0 0 0 0 0 -1.7729 -3.3425 -8.5527 H 0 0 0 0 0 0 -3.5758 -4.9050 -8.3863 H 0 0 0 0 0 0 -3.0875 -4.4995 -10.0498 H 0 0 0 0 0 0 -3.9564 -5.9922 -9.7168 H 0 0 0 0 0 0 2.1433 -7.9940 -8.5354 H 0 0 0 0 0 0 1.3670 -8.2871 -6.9590 H 0 0 0 0 0 0 1.0209 -9.3333 -8.3305 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 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 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03368257 > 14.814 > 8.54335e-05 > 1 > ZINC03368257-293 $$$$ ZINC03368272 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2793 -3.8803 2.4819 C 0 0 0 0 0 0 0.6680 -2.7802 1.8221 O 0 0 0 0 0 0 0.2370 -1.7115 2.5838 C 0 0 0 0 0 0 0.4940 -1.5997 3.9751 C 0 0 0 0 0 0 0.0184 -0.4966 4.7092 C 0 0 0 0 0 0 -0.7231 0.5105 4.0681 C 0 0 0 0 0 0 -0.9820 0.4139 2.6893 C 0 0 0 0 0 0 -0.5019 -0.6836 1.9421 C 0 0 0 0 0 0 -0.7979 -0.7251 0.5096 C 0 0 0 0 0 0 -2.0323 -0.5643 0.0093 N 0 0 0 0 0 0 -1.9204 -0.6514 -1.3744 N 0 0 0 0 0 0 -0.6235 -0.8442 -1.6251 C 0 0 0 0 0 0 0.0871 -0.8894 -0.4906 N 0 0 0 0 0 0 1.4874 -1.0612 -0.3765 N 0 0 0 0 0 0 0.0961 -1.0416 -3.2222 S 0 0 0 0 0 0 -1.1795 -0.1948 -4.2049 C 0 0 0 0 0 0 -0.8236 -0.1021 -5.6830 C 0 0 0 0 0 0 -0.7893 1.0053 -6.2139 O 0 0 0 0 0 0 -0.5773 -1.2806 -6.2842 N 0 0 0 0 0 0 -0.2414 -1.5091 -7.5627 C 0 0 0 0 0 0 -0.0971 -0.6646 -8.4424 O 0 0 0 0 0 0 -0.0672 -2.8141 -7.8014 N 0 0 0 0 0 0 0.3122 -3.3469 -9.1007 C 0 0 0 0 0 0 0.3003 -4.8633 -9.0900 C 0 0 0 0 0 0 1.4694 -5.5868 -9.4052 C 0 0 0 0 0 0 1.4567 -6.9953 -9.3854 C 0 0 0 0 0 0 0.2752 -7.6854 -9.0516 C 0 0 0 0 0 0 -0.8946 -6.9666 -8.7383 C 0 0 0 0 0 0 -0.8821 -5.5583 -8.7572 C 0 0 0 0 0 0 2.2237 -3.5925 2.9456 H 0 0 0 0 0 0 0.6203 -4.3107 3.2375 H 0 0 0 0 0 0 1.4964 -4.6610 1.7530 H 0 0 0 0 0 0 1.0549 -2.3501 4.5103 H 0 0 0 0 0 0 0.2196 -0.4256 5.7685 H 0 0 0 0 0 0 -1.0941 1.3551 4.6312 H 0 0 0 0 0 0 -1.5547 1.1867 2.1958 H 0 0 0 0 0 0 1.6340 -1.6648 0.4235 H 0 0 0 0 0 0 1.7930 -1.5664 -1.1959 H 0 0 0 0 0 0 -2.1337 -0.7123 -4.1022 H 0 0 0 0 0 0 -1.3209 0.8119 -3.8084 H 0 0 0 0 0 0 -0.6483 -2.0777 -5.6800 H 0 0 0 0 0 0 -0.1814 -3.4937 -7.0687 H 0 0 0 0 0 0 -0.3823 -2.9932 -9.8656 H 0 0 0 0 0 0 1.3002 -2.9714 -9.3737 H 0 0 0 0 0 0 2.3806 -5.0659 -9.6626 H 0 0 0 0 0 0 2.3536 -7.5466 -9.6286 H 0 0 0 0 0 0 0.2656 -8.7657 -9.0396 H 0 0 0 0 0 0 -1.8026 -7.4959 -8.4878 H 0 0 0 0 0 0 -1.7847 -5.0115 -8.5242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 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 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 37 1 0 0 0 14 38 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 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 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 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03368272 > -2.16142 > 0.000104835 > 1 > ZINC03368272-294 $$$$ ZINC03368307 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4090 -3.6939 2.6860 C 0 0 0 0 0 0 0.7431 -2.6486 1.9908 O 0 0 0 0 0 0 0.2540 -1.5807 2.7178 C 0 0 0 0 0 0 0.4974 -1.4136 4.1059 C 0 0 0 0 0 0 -0.0380 -0.3146 4.8040 C 0 0 0 0 0 0 -0.8265 0.6332 4.1295 C 0 0 0 0 0 0 -1.0727 0.4816 2.7533 C 0 0 0 0 0 0 -0.5331 -0.6120 2.0421 C 0 0 0 0 0 0 -0.8187 -0.7121 0.6103 C 0 0 0 0 0 0 -2.0569 -0.6301 0.1004 N 0 0 0 0 0 0 -1.9331 -0.7532 -1.2795 N 0 0 0 0 0 0 -0.6267 -0.8868 -1.5189 C 0 0 0 0 0 0 0.0792 -0.8611 -0.3809 N 0 0 0 0 0 0 1.4858 -0.9570 -0.2561 N 0 0 0 0 0 0 0.1101 -1.0956 -3.1065 S 0 0 0 0 0 0 -1.1869 -0.3143 -4.1146 C 0 0 0 0 0 0 -0.8230 -0.2423 -5.5918 C 0 0 0 0 0 0 -0.8004 0.8562 -6.1415 O 0 0 0 0 0 0 -0.5573 -1.4277 -6.1707 N 0 0 0 0 0 0 -0.2060 -1.6732 -7.4420 C 0 0 0 0 0 0 -0.0591 -0.8409 -8.3326 O 0 0 0 0 0 0 -0.0192 -2.9799 -7.6587 N 0 0 0 0 0 0 0.3838 -3.5296 -8.9436 C 0 0 0 0 0 0 0.2529 -5.0148 -8.9409 C 0 0 0 0 0 0 -0.7879 -5.8649 -8.6875 C 0 0 0 0 0 0 -0.2711 -7.1834 -8.8240 C 0 0 0 0 0 0 1.0489 -7.0385 -9.1444 C 0 0 0 0 0 0 1.3844 -5.7214 -9.2139 O 0 0 0 0 0 0 1.6706 -4.4838 1.9821 H 0 0 0 0 0 0 2.3347 -3.3421 3.1434 H 0 0 0 0 0 0 0.7704 -4.1355 3.4524 H 0 0 0 0 0 0 1.0929 -2.1177 4.6661 H 0 0 0 0 0 0 0.1536 -0.2011 5.8615 H 0 0 0 0 0 0 -1.2432 1.4746 4.6651 H 0 0 0 0 0 0 -1.6814 1.2088 2.2342 H 0 0 0 0 0 0 1.6590 -1.5307 0.5604 H 0 0 0 0 0 0 1.8219 -1.4669 -1.0605 H 0 0 0 0 0 0 -2.1239 -0.8613 -4.0063 H 0 0 0 0 0 0 -1.3648 0.6954 -3.7412 H 0 0 0 0 0 0 -0.6244 -2.2150 -5.5534 H 0 0 0 0 0 0 -0.1377 -3.6494 -6.9177 H 0 0 0 0 0 0 -0.2329 -3.1107 -9.7411 H 0 0 0 0 0 0 1.4136 -3.2365 -9.1552 H 0 0 0 0 0 0 -1.7979 -5.5710 -8.4410 H 0 0 0 0 0 0 -0.7975 -8.1195 -8.7052 H 0 0 0 0 0 0 1.8538 -7.7306 -9.3474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 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 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03368307 > -9.68296 > 0.000106104 > 1 > ZINC03368307-295 $$$$ ZINC03368360 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.1107 9.9859 2.1675 C 0 0 0 0 0 0 2.5292 9.0216 3.0324 O 0 0 0 0 0 0 2.3340 7.7475 2.5459 C 0 0 0 0 0 0 1.7616 6.8093 3.4276 C 0 0 0 0 0 0 1.5245 5.4832 3.0180 C 0 0 0 0 0 0 1.8603 5.0774 1.7110 C 0 0 0 0 0 0 2.4327 6.0076 0.8205 C 0 0 0 0 0 0 2.6690 7.3336 1.2325 C 0 0 0 0 0 0 1.6022 3.6532 1.2591 C 0 0 0 0 0 0 0.2487 3.5155 0.5428 C 0 0 0 0 0 0 -0.0122 2.1385 0.1395 N 0 0 0 0 0 0 0.5192 1.5375 -0.9328 C 0 0 0 0 0 0 1.3043 2.1074 -1.6853 O 0 0 0 0 0 0 0.1107 0.0909 -1.2083 C 0 0 0 0 0 0 -0.7400 -0.7346 0.1812 S 0 0 0 0 0 0 -1.0056 -2.3106 -0.5641 C 0 0 0 0 0 0 -0.6941 -2.6532 -1.8159 N 0 0 0 0 0 0 -1.0820 -3.9820 -1.9552 N 0 0 0 0 0 0 -1.5921 -4.3634 -0.7743 C 0 0 0 0 0 0 -1.5667 -3.3338 0.0912 N 0 0 0 0 0 0 -2.0347 -3.3186 1.4254 N 0 0 0 0 0 0 -2.1177 -5.7056 -0.5223 C 0 0 0 0 0 0 -3.0621 -6.2323 -1.4298 C 0 0 0 0 0 0 -3.6054 -7.5146 -1.2350 C 0 0 0 0 0 0 -3.2022 -8.2804 -0.1276 C 0 0 0 0 0 0 -2.2541 -7.7680 0.7782 C 0 0 0 0 0 0 -1.6950 -6.4770 0.5916 C 0 0 0 0 0 0 -0.7504 -5.9356 1.4417 O 0 0 0 0 0 0 -0.2097 -6.7577 2.4666 C 0 0 0 0 0 0 4.1114 9.6869 1.8527 H 0 0 0 0 0 0 2.4899 10.1572 1.2870 H 0 0 0 0 0 0 3.2015 10.9347 2.6959 H 0 0 0 0 0 0 1.5027 7.1144 4.4308 H 0 0 0 0 0 0 1.0841 4.7829 3.7127 H 0 0 0 0 0 0 2.6917 5.7066 -0.1849 H 0 0 0 0 0 0 3.1088 8.0139 0.5198 H 0 0 0 0 0 0 1.6429 2.9888 2.1231 H 0 0 0 0 0 0 2.4130 3.3439 0.5974 H 0 0 0 0 0 0 0.2165 4.1690 -0.3315 H 0 0 0 0 0 0 -0.5560 3.8409 1.2026 H 0 0 0 0 0 0 -0.6421 1.5826 0.7008 H 0 0 0 0 0 0 -0.5368 0.0827 -2.0857 H 0 0 0 0 0 0 1.0060 -0.4755 -1.4674 H 0 0 0 0 0 0 -1.6868 -4.1666 1.8553 H 0 0 0 0 0 0 -1.5819 -2.5389 1.8817 H 0 0 0 0 0 0 -3.3688 -5.6433 -2.2829 H 0 0 0 0 0 0 -4.3284 -7.9088 -1.9350 H 0 0 0 0 0 0 -3.6176 -9.2661 0.0256 H 0 0 0 0 0 0 -1.9713 -8.3929 1.6111 H 0 0 0 0 0 0 -0.9705 -7.0370 3.1966 H 0 0 0 0 0 0 0.2487 -7.6590 2.0570 H 0 0 0 0 0 0 0.5671 -6.2066 2.9967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 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 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 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 22 1 0 0 0 20 21 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 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03368360 > 16.5876 > 0.000159407 > 1 > ZINC03368360-296 $$$$ ZINC03368428 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.4603 9.5777 0.7499 C 0 0 0 0 0 0 -9.2783 8.4979 0.3251 O 0 0 0 0 0 0 -8.7460 7.2276 0.3612 C 0 0 0 0 0 0 -9.5535 6.1834 -0.1306 C 0 0 0 0 0 0 -9.0924 4.8528 -0.1340 C 0 0 0 0 0 0 -7.8075 4.5460 0.3574 C 0 0 0 0 0 0 -6.9948 5.5848 0.8581 C 0 0 0 0 0 0 -7.4564 6.9157 0.8587 C 0 0 0 0 0 0 -7.3160 3.1034 0.3709 C 0 0 0 0 0 0 -5.9605 2.8890 -0.1311 N 0 0 0 0 0 0 -5.4223 3.3843 -1.2547 C 0 0 0 0 0 0 -6.0746 3.9786 -2.1070 O 0 0 0 0 0 0 -3.9280 3.1521 -1.4719 C 0 0 0 0 0 0 -3.0094 2.6877 0.0368 S 0 0 0 0 0 0 -1.3976 2.5423 -0.6640 C 0 0 0 0 0 0 -1.0882 2.6472 -1.9579 N 0 0 0 0 0 0 0.2885 2.4631 -2.0368 N 0 0 0 0 0 0 0.7271 2.2708 -0.7835 C 0 0 0 0 0 0 -0.3083 2.3003 0.0750 N 0 0 0 0 0 0 -0.2707 2.1141 1.4761 N 0 0 0 0 0 0 2.1325 2.0343 -0.4519 C 0 0 0 0 0 0 2.8234 1.0272 -1.1599 C 0 0 0 0 0 0 4.1738 0.7522 -0.8800 C 0 0 0 0 0 0 4.8429 1.4890 0.1123 C 0 0 0 0 0 0 4.1656 2.5018 0.8176 C 0 0 0 0 0 0 2.8039 2.7923 0.5427 C 0 0 0 0 0 0 2.0997 3.7857 1.1947 O 0 0 0 0 0 0 2.8043 4.6508 2.0744 C 0 0 0 0 0 0 -7.5522 9.6500 0.1498 H 0 0 0 0 0 0 -9.0085 10.5122 0.6316 H 0 0 0 0 0 0 -8.1924 9.4837 1.8030 H 0 0 0 0 0 0 -10.5371 6.4097 -0.5151 H 0 0 0 0 0 0 -9.7290 4.0725 -0.5242 H 0 0 0 0 0 0 -6.0085 5.3635 1.2379 H 0 0 0 0 0 0 -6.8002 7.6795 1.2453 H 0 0 0 0 0 0 -7.9930 2.4848 -0.2201 H 0 0 0 0 0 0 -7.3718 2.7323 1.3944 H 0 0 0 0 0 0 -5.3147 2.4095 0.4787 H 0 0 0 0 0 0 -3.4956 4.0631 -1.8879 H 0 0 0 0 0 0 -3.8111 2.3714 -2.2242 H 0 0 0 0 0 0 0.5054 2.6702 1.8130 H 0 0 0 0 0 0 -1.1187 2.5217 1.8447 H 0 0 0 0 0 0 2.3084 0.4635 -1.9252 H 0 0 0 0 0 0 4.6939 -0.0213 -1.4271 H 0 0 0 0 0 0 5.8805 1.2806 0.3303 H 0 0 0 0 0 0 4.7204 3.0443 1.5673 H 0 0 0 0 0 0 3.6246 5.1586 1.5649 H 0 0 0 0 0 0 2.1240 5.4173 2.4455 H 0 0 0 0 0 0 3.1928 4.1104 2.9385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 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 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 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03368428 > 10.3626 > 0.000157359 > 1 > ZINC03368428-297 $$$$ ZINC03387210 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4274 0.8907 0.2056 C 0 0 0 0 0 0 -0.5688 1.3762 1.0929 O 0 0 0 0 0 0 -0.7477 2.7379 1.2137 C 0 0 0 0 0 0 0.0068 3.6956 0.4927 C 0 0 0 0 0 0 -0.2287 5.0741 0.6623 C 0 0 0 0 0 0 -1.2262 5.5118 1.5638 C 0 0 0 0 0 0 -1.9760 4.5606 2.2849 C 0 0 0 0 0 0 -1.7438 3.1733 2.1165 C 0 0 0 0 0 0 -2.4444 2.1950 2.7894 O 0 0 0 0 0 0 -3.4289 2.5799 3.7367 C 0 0 0 0 0 0 -1.5262 6.9932 1.7538 C 0 0 0 0 0 0 -0.0220 7.4691 -0.1423 C 0 0 0 0 0 0 0.6214 6.0767 -0.0975 C 0 0 0 0 0 0 -0.7399 9.3203 1.3735 C 0 0 0 0 0 0 -0.1107 9.7819 2.6820 C 0 0 0 0 0 0 0.5965 8.9817 3.2888 O 0 0 0 0 0 0 -0.3499 11.0259 3.1086 N 0 0 0 0 0 0 0.2100 11.5598 4.3478 C 0 0 0 0 0 0 -0.2027 13.0231 4.5680 C 0 0 0 0 0 0 0.3752 13.5787 5.8549 C 0 0 0 0 0 0 -0.3554 13.4802 7.0599 C 0 0 0 0 0 0 0.1916 13.9777 8.2598 C 0 0 0 0 0 0 1.4687 14.5689 8.2521 C 0 0 0 0 0 0 2.1998 14.6805 7.0539 C 0 0 0 0 0 0 1.6521 14.1830 5.8542 C 0 0 0 0 0 0 2.1526 15.1914 9.7848 S 0 0 0 0 0 0 2.2262 14.0982 10.7616 O 0 0 0 0 0 0 3.3226 16.0213 9.4710 O 0 0 0 0 0 0 0.9491 16.2584 10.3320 N 0 0 0 0 0 0 0.4333 -0.1989 0.2359 H 0 0 0 0 0 0 1.4217 1.2326 0.4958 H 0 0 0 0 0 0 0.2255 1.1895 -0.8238 H 0 0 0 0 0 0 0.7786 3.3831 -0.1947 H 0 0 0 0 0 0 -2.7378 4.9077 2.9663 H 0 0 0 0 0 0 -2.9970 3.1733 4.5435 H 0 0 0 0 0 0 -4.2389 3.1384 3.2660 H 0 0 0 0 0 0 -3.8637 1.6857 4.1836 H 0 0 0 0 0 0 -2.4734 7.2111 1.2573 H 0 0 0 0 0 0 -1.6651 7.1951 2.8177 H 0 0 0 0 0 0 -0.8831 7.4681 -0.8134 H 0 0 0 0 0 0 0.7001 8.1783 -0.5501 H 0 0 0 0 0 0 0.7946 5.7149 -1.1129 H 0 0 0 0 0 0 1.6000 6.1255 0.3838 H 0 0 0 0 0 0 -0.2874 9.9021 0.5690 H 0 0 0 0 0 0 -1.8114 9.5271 1.3611 H 0 0 0 0 0 0 -0.9323 11.6484 2.5665 H 0 0 0 0 0 0 -0.1233 10.9499 5.1902 H 0 0 0 0 0 0 1.2992 11.4834 4.3191 H 0 0 0 0 0 0 0.1329 13.6441 3.7359 H 0 0 0 0 0 0 -1.2896 13.1129 4.6028 H 0 0 0 0 0 0 -1.3334 13.0207 7.0759 H 0 0 0 0 0 0 -0.3511 13.9062 9.1918 H 0 0 0 0 0 0 3.1779 15.1403 7.0649 H 0 0 0 0 0 0 2.2218 14.2654 4.9395 H 0 0 0 0 0 0 1.0120 17.1203 9.7950 H 0 0 0 0 0 0 1.1198 16.4438 11.3184 H 0 0 0 0 0 0 -0.4563 7.8715 1.2162 N 0 3 1 0 0 0 0.3324 7.7428 1.8480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 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 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 57 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 14 57 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 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 23 26 1 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 2 0 0 0 26 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03387210 > 57_R_14_11_12_58 > -13.8932 > 5.35234e-05 > 1 > 57_R_14_11_12_58 > 57_R_14_11_12_58 > ZINC03387210-298 $$$$ ZINC03388500 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.7728 -4.4953 -2.8711 C 0 0 0 0 0 0 -3.3143 -3.7284 -3.9617 C 0 0 0 0 0 0 -2.4869 -4.3190 -4.9381 C 0 0 0 0 0 0 -2.1147 -5.6720 -4.8112 C 0 0 0 0 0 0 -2.5847 -6.4461 -3.7322 C 0 0 0 0 0 0 -3.4126 -5.8537 -2.7573 C 0 0 0 0 0 0 -1.0388 -6.4160 -6.0376 S 0 0 0 0 0 0 -1.1509 -5.6459 -7.2853 O 0 0 0 0 0 0 -1.2588 -7.8700 -6.0334 O 0 0 0 0 0 0 0.5549 -6.1355 -5.4052 N 0 0 0 0 0 0 1.0636 -6.9764 -4.3046 C 0 0 0 0 0 0 0.9850 -6.2452 -2.9534 C 0 0 0 0 0 0 1.6820 -4.8735 -3.0094 C 0 0 0 0 0 0 1.0638 -4.0463 -4.1494 C 0 0 0 0 0 0 1.1454 -4.7870 -5.4955 C 0 0 0 0 0 0 1.5342 -4.1288 -1.6788 C 0 0 0 0 0 0 0.4238 -4.0001 -1.1713 O 0 0 0 0 0 0 2.6576 -3.6552 -1.1208 N 0 0 0 0 0 0 2.7538 -2.7603 0.0329 C 0 0 0 0 0 0 1.7340 -1.6287 0.0648 C 0 0 0 0 0 0 0.8016 -1.5376 1.1220 C 0 0 0 0 0 0 -0.1598 -0.5067 1.1315 C 0 0 0 0 0 0 -0.1855 0.4301 0.0807 C 0 0 0 0 0 0 0.7467 0.3548 -0.9709 C 0 0 0 0 0 0 1.7061 -0.6773 -0.9793 C 0 0 0 0 0 0 -1.3935 1.7515 0.0806 S 0 0 0 0 0 0 -2.1527 1.7252 -1.1758 O 0 0 0 0 0 0 -2.0693 1.7772 1.3843 O 0 0 0 0 0 0 -0.4234 3.1458 0.0314 N 0 0 0 0 0 0 -4.4030 -4.0396 -2.1202 H 0 0 0 0 0 0 -3.5946 -2.6881 -4.0467 H 0 0 0 0 0 0 -2.1268 -3.7429 -5.7780 H 0 0 0 0 0 0 -2.2984 -7.4850 -3.6566 H 0 0 0 0 0 0 -3.7683 -6.4388 -1.9215 H 0 0 0 0 0 0 2.0978 -7.2431 -4.5242 H 0 0 0 0 0 0 0.5121 -7.9165 -4.2619 H 0 0 0 0 0 0 1.4386 -6.8632 -2.1775 H 0 0 0 0 0 0 -0.0587 -6.1228 -2.6631 H 0 0 0 0 0 0 2.7404 -5.0299 -3.2206 H 0 0 0 0 0 0 0.0247 -3.8127 -3.9155 H 0 0 0 0 0 0 1.5722 -3.0848 -4.2328 H 0 0 0 0 0 0 2.1862 -4.8860 -5.8049 H 0 0 0 0 0 0 0.6508 -4.2107 -6.2786 H 0 0 0 0 0 0 3.5207 -3.8554 -1.5998 H 0 0 0 0 0 0 3.7534 -2.3255 0.0571 H 0 0 0 0 0 0 2.6590 -3.3629 0.9375 H 0 0 0 0 0 0 0.8037 -2.2697 1.9166 H 0 0 0 0 0 0 -0.8841 -0.4382 1.9302 H 0 0 0 0 0 0 0.7071 1.0851 -1.7662 H 0 0 0 0 0 0 2.4107 -0.7457 -1.7951 H 0 0 0 0 0 0 -1.0187 3.9312 -0.2215 H 0 0 0 0 0 0 -0.0181 3.2873 0.9536 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 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 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 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 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 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03388500 > -39.6798 > 8.5463e-05 > 1 > ZINC03388500-299 $$$$ ZINC03393907 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.3698 -6.6202 -0.7241 C 0 0 0 0 0 0 -6.3318 -5.5198 -0.6474 C 0 0 0 0 0 0 -5.2163 -5.6562 0.2033 C 0 0 0 0 0 0 -4.2540 -4.6302 0.2777 C 0 0 0 0 0 0 -4.3952 -3.4578 -0.4981 C 0 0 0 0 0 0 -5.5194 -3.3247 -1.3423 C 0 0 0 0 0 0 -6.4828 -4.3494 -1.4180 C 0 0 0 0 0 0 -3.4029 -2.3821 -0.4400 C 0 0 0 0 0 0 -3.7288 -1.0810 -0.4935 N 0 0 0 0 0 0 -2.5413 -0.3612 -0.4248 N 0 0 0 0 0 0 -1.5688 -1.2714 -0.3437 C 0 0 0 0 0 0 -2.0651 -2.5146 -0.3525 N 0 0 0 0 0 0 -1.3031 -3.7072 -0.3248 N 0 0 0 0 0 0 0.1579 -0.9403 -0.2530 S 0 0 0 0 0 0 0.0881 0.8815 -0.2252 C 0 0 0 0 0 0 1.4496 1.5823 -0.1257 C 0 0 0 0 0 0 2.4680 0.8951 -0.0430 O 0 0 0 0 0 0 1.4987 2.9384 -0.1324 N 0 0 0 0 0 0 0.3280 3.8315 -0.2135 C 0 0 0 0 0 0 0.3257 4.8624 0.9347 C 0 0 0 0 0 0 1.6052 5.5828 0.9776 N 0 0 0 0 0 0 2.7403 4.6632 1.1322 C 0 0 0 0 0 0 2.7741 3.6696 -0.0413 C 0 0 0 0 0 0 1.6726 6.9356 0.8907 C 0 0 0 0 0 0 0.6763 7.6486 1.0151 O 0 0 0 0 0 0 2.9775 7.5904 0.6278 C 0 0 0 0 0 0 3.4600 8.7922 1.0716 C 0 0 0 0 0 0 4.7404 8.9684 0.4760 C 0 0 0 0 0 0 4.9407 7.8715 -0.3120 C 0 0 0 0 0 0 3.8721 7.0312 -0.2431 O 0 0 0 0 0 0 -8.1522 -6.4510 0.0161 H 0 0 0 0 0 0 -7.8317 -6.6521 -1.7113 H 0 0 0 0 0 0 -6.9201 -7.5949 -0.5324 H 0 0 0 0 0 0 -5.0953 -6.5454 0.8054 H 0 0 0 0 0 0 -3.4099 -4.7443 0.9418 H 0 0 0 0 0 0 -5.6438 -2.4287 -1.9341 H 0 0 0 0 0 0 -7.3380 -4.2298 -2.0678 H 0 0 0 0 0 0 -1.3108 -4.0827 -1.2625 H 0 0 0 0 0 0 -0.3501 -3.4325 -0.1226 H 0 0 0 0 0 0 -0.4118 1.2152 -1.1349 H 0 0 0 0 0 0 -0.5214 1.1836 0.6269 H 0 0 0 0 0 0 0.3689 4.3539 -1.1707 H 0 0 0 0 0 0 -0.6284 3.3113 -0.2077 H 0 0 0 0 0 0 0.1704 4.3628 1.8919 H 0 0 0 0 0 0 -0.5270 5.5321 0.8072 H 0 0 0 0 0 0 2.6119 4.1146 2.0665 H 0 0 0 0 0 0 3.7020 5.1622 1.2384 H 0 0 0 0 0 0 3.6335 3.0084 0.0827 H 0 0 0 0 0 0 2.9432 4.2012 -0.9788 H 0 0 0 0 0 0 2.9407 9.4599 1.7442 H 0 0 0 0 0 0 5.4218 9.7982 0.5983 H 0 0 0 0 0 0 5.7415 7.5504 -0.9634 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 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 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 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 42 1 0 0 0 19 43 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 21 24 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 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 50 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 M END > ZINC03393907 > 61.9601 > 9.53326e-05 > 1 > ZINC03393907-300 $$$$ ZINC03398646 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3748 -2.1998 2.5954 C 0 0 0 0 0 0 -0.7255 -1.5042 1.4653 N 0 0 0 0 0 0 0.6252 -1.3415 1.4783 C 0 0 0 0 0 0 1.3591 -1.7499 2.3823 O 0 0 0 0 0 0 1.2168 -0.6170 0.3057 C 0 0 0 0 0 0 2.6058 -0.3823 0.2071 C 0 0 0 0 0 0 3.1269 0.3025 -0.9079 C 0 0 0 0 0 0 2.2608 0.7521 -1.9231 C 0 0 0 0 0 0 0.8754 0.5175 -1.8244 C 0 0 0 0 0 0 0.3479 -0.1675 -0.7108 C 0 0 0 0 0 0 -1.0300 -0.3897 -0.6349 N 0 0 0 0 0 0 -1.5249 -1.0179 0.3896 C 0 0 0 0 0 0 -3.3141 -1.3643 0.5775 S 0 0 0 0 0 0 -3.9806 -0.5831 -0.9257 C 0 0 0 0 0 0 -5.4964 -0.6998 -1.0649 C 0 0 0 0 0 0 -6.1354 0.2110 -1.5838 O 0 0 0 0 0 0 -6.0792 -1.8208 -0.6177 N 0 0 0 0 0 0 -7.5088 -2.1011 -0.7004 C 0 0 0 0 0 0 -8.3044 -1.3432 0.3761 C 0 0 0 0 0 0 -9.7867 -1.6575 0.3109 C 0 0 0 0 0 0 -10.6102 -0.9711 -0.6081 C 0 0 0 0 0 0 -11.9868 -1.2643 -0.6788 C 0 0 0 0 0 0 -12.5343 -2.2461 0.1685 C 0 0 0 0 0 0 -11.7214 -2.9312 1.0919 C 0 0 0 0 0 0 -10.3445 -2.6377 1.1609 C 0 0 0 0 0 0 -14.2884 -2.5971 0.0870 S 0 0 0 0 0 0 -14.6235 -3.1123 -1.2462 O 0 0 0 0 0 0 -14.6811 -3.3165 1.3058 O 0 0 0 0 0 0 -14.9920 -1.0547 0.2057 N 0 0 0 0 0 0 -0.6833 -2.5236 3.3746 H 0 0 0 0 0 0 -2.0960 -1.5487 3.0909 H 0 0 0 0 0 0 -1.8852 -3.1018 2.2558 H 0 0 0 0 0 0 3.2709 -0.7270 0.9868 H 0 0 0 0 0 0 4.1898 0.4824 -0.9832 H 0 0 0 0 0 0 2.6586 1.2779 -2.7788 H 0 0 0 0 0 0 0.2178 0.8663 -2.6078 H 0 0 0 0 0 0 -3.7094 0.4735 -0.9253 H 0 0 0 0 0 0 -3.5165 -1.0306 -1.8049 H 0 0 0 0 0 0 -5.4855 -2.5199 -0.1968 H 0 0 0 0 0 0 -7.8782 -1.8421 -1.6950 H 0 0 0 0 0 0 -7.6581 -3.1751 -0.5853 H 0 0 0 0 0 0 -7.9260 -1.5884 1.3692 H 0 0 0 0 0 0 -8.1722 -0.2665 0.2567 H 0 0 0 0 0 0 -10.1887 -0.2203 -1.2624 H 0 0 0 0 0 0 -12.6288 -0.7480 -1.3780 H 0 0 0 0 0 0 -12.1586 -3.6784 1.7387 H 0 0 0 0 0 0 -9.7224 -3.1682 1.8677 H 0 0 0 0 0 0 -15.9661 -1.1311 -0.0780 H 0 0 0 0 0 0 -14.9233 -0.7415 1.1711 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 12 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 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 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 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03398646 > -28.4808 > 0.000111281 > 1 > ZINC03398646-301 $$$$ ZINC03405782 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.2584 -3.7979 -7.6452 C 0 0 0 0 0 0 -2.9934 -2.7085 -6.7933 C 0 0 0 0 0 0 -1.8161 -2.6880 -6.0202 C 0 0 0 0 0 0 -0.8995 -3.7589 -6.0963 C 0 0 0 0 0 0 -1.1671 -4.8464 -6.9543 C 0 0 0 0 0 0 -2.3448 -4.8660 -7.7260 C 0 0 0 0 0 0 0.3670 -3.7490 -5.2590 C 0 0 0 0 0 0 0.3613 -4.7878 -4.1165 C 0 0 0 0 0 0 1.6120 -4.6454 -3.2305 C 0 0 0 0 0 0 1.6264 -5.6775 -2.0890 C 0 0 0 0 0 0 0.3784 -5.6226 -1.3051 N 0 0 0 0 0 0 -0.8600 -5.7496 -2.0947 C 0 0 0 0 0 0 -0.9011 -4.7144 -3.2331 C 0 0 0 0 0 0 0.3499 -4.8687 0.2557 S 0 0 0 0 0 0 1.6508 -5.1097 0.8937 O 0 0 0 0 0 0 -0.9090 -5.2476 0.9106 O 0 0 0 0 0 0 0.2498 -3.1258 -0.1279 C 0 0 0 0 0 0 -1.0061 -2.5035 -0.2288 C 0 0 0 0 0 0 -1.0641 -1.1181 -0.5038 C 0 0 0 0 0 0 0.1340 -0.3745 -0.6453 C 0 0 0 0 0 0 1.4195 -2.3594 -0.2711 C 0 0 0 0 0 0 0.1389 0.9600 -0.8878 N 0 0 0 0 0 0 -0.9642 1.6946 -1.4925 C 0 0 0 0 0 0 -0.3646 3.0117 -1.9789 C 0 0 2 0 0 0 0.0987 2.8825 -2.9594 H 0 0 0 0 0 0 0.7094 3.2982 -0.9407 C 0 0 0 0 0 0 1.2063 1.9012 -0.5229 C 0 0 1 0 0 0 2.0918 1.6417 -1.1044 H 0 0 0 0 0 0 1.5620 1.8875 0.9720 C 0 0 0 0 0 0 0.9023 1.2268 1.7632 O 0 0 0 0 0 0 2.6001 2.6057 1.3821 N 0 0 0 0 0 0 -1.3159 4.0504 -2.0242 O 0 0 0 0 0 0 -4.1601 -3.8136 -8.2411 H 0 0 0 0 0 0 -3.6949 -1.8885 -6.7394 H 0 0 0 0 0 0 -1.6230 -1.8455 -5.3739 H 0 0 0 0 0 0 -0.4722 -5.6710 -7.0260 H 0 0 0 0 0 0 -2.5468 -5.7000 -8.3833 H 0 0 0 0 0 0 0.5136 -2.7478 -4.8527 H 0 0 0 0 0 0 1.2154 -3.9302 -5.9210 H 0 0 0 0 0 0 0.3819 -5.7795 -4.5723 H 0 0 0 0 0 0 1.6639 -3.6378 -2.8197 H 0 0 0 0 0 0 2.5101 -4.7716 -3.8374 H 0 0 0 0 0 0 2.4913 -5.5285 -1.4413 H 0 0 0 0 0 0 1.7311 -6.6828 -2.5006 H 0 0 0 0 0 0 -0.9031 -6.7576 -2.5108 H 0 0 0 0 0 0 -1.7351 -5.6550 -1.4505 H 0 0 0 0 0 0 -1.0116 -3.7097 -2.8285 H 0 0 0 0 0 0 -1.7934 -4.8985 -3.8339 H 0 0 0 0 0 0 -1.9033 -3.0897 -0.0835 H 0 0 0 0 0 0 -2.0317 -0.6389 -0.5555 H 0 0 0 0 0 0 2.4114 -2.7828 -0.1599 H 0 0 0 0 0 0 -1.4290 1.1420 -2.3102 H 0 0 0 0 0 0 -1.7208 1.8732 -0.7257 H 0 0 0 0 0 0 0.2640 3.8230 -0.0912 H 0 0 0 0 0 0 1.5057 3.9330 -1.3313 H 0 0 0 0 0 0 3.1325 3.1938 0.7594 H 0 0 0 0 0 0 2.8052 2.6024 2.3723 H 0 0 0 0 0 0 -1.7562 4.0680 -2.8640 H 0 0 0 0 0 0 1.3184 -1.0305 -0.5382 N 0 3 0 0 0 0 2.1874 -0.4978 -0.6057 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 1 0 0 0 8 9 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 12 1 0 0 0 11 14 1 0 0 0 12 13 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 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 21 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 22 1 0 0 0 20 59 2 0 0 0 21 51 1 0 0 0 21 59 1 0 0 0 22 27 1 0 0 0 22 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 32 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 29 1 0 0 0 29 30 2 0 0 0 29 31 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 M CHG 1 59 1 M END > ZINC03405782 > 24_S_32_23_26_25 > 27_S_22_29_26_28 > 2.90065 > 6.04507e-05 > 1 > 24_S_32_23_26_25 > 27_S_22_29_26_28 > 24_S_32_23_26_25 > 27_S_22_29_26_28 > ZINC03405782-302 $$$$ ZINC03405873 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.2348 0.9275 0.9111 C 0 0 0 0 0 0 -4.7956 1.1437 0.4916 C 0 0 0 0 0 0 -4.3425 0.6678 -0.7531 C 0 0 0 0 0 0 -3.0048 0.8648 -1.1416 C 0 0 0 0 0 0 -2.0963 1.5312 -0.2839 C 0 0 0 0 0 0 -2.5585 2.0187 0.9640 C 0 0 0 0 0 0 -3.9020 1.8183 1.3456 C 0 0 0 0 0 0 -1.6249 2.7505 1.9131 C 0 0 0 0 0 0 -0.7415 1.7839 -0.6407 N 0 0 0 0 0 0 0.0426 1.1108 -1.5032 C 0 0 0 0 0 0 -0.3146 0.1011 -2.1039 O 0 0 0 0 0 0 1.2545 1.6830 -1.5943 N 0 0 0 0 0 0 2.3068 1.2993 -2.3402 C 0 0 0 0 0 0 2.3534 0.3304 -3.0940 O 0 0 0 0 0 0 3.5444 2.1743 -2.1999 C 0 0 0 0 0 0 4.2834 2.0647 -0.5431 S 0 0 0 0 0 0 5.7113 3.0547 -0.8323 C 0 0 0 0 0 0 5.7882 4.0693 -1.6944 N 0 0 0 0 0 0 7.0761 4.5769 -1.5687 N 0 0 0 0 0 0 7.7023 3.8338 -0.6439 C 0 0 0 0 0 0 6.8644 2.8912 -0.1690 N 0 0 0 0 0 0 7.1139 1.9400 0.8515 N 0 0 0 0 0 0 9.0871 4.0755 -0.2312 C 0 0 0 0 0 0 9.5632 5.4000 -0.1265 C 0 0 0 0 0 0 10.8894 5.6580 0.2733 C 0 0 0 0 0 0 11.7675 4.5878 0.5748 C 0 0 0 0 0 0 11.2898 3.2675 0.4639 C 0 0 0 0 0 0 9.9645 3.0094 0.0630 C 0 0 0 0 0 0 13.0762 4.7455 0.9735 O 0 0 0 0 0 0 13.5957 6.0642 1.0616 C 0 0 0 0 0 0 -6.3266 -0.0031 1.4715 H 0 0 0 0 0 0 -6.5840 1.7455 1.5418 H 0 0 0 0 0 0 -6.8902 0.8707 0.0415 H 0 0 0 0 0 0 -5.0167 0.1504 -1.4200 H 0 0 0 0 0 0 -2.6996 0.4996 -2.1109 H 0 0 0 0 0 0 -4.2525 2.1823 2.3005 H 0 0 0 0 0 0 -1.2859 3.6857 1.4677 H 0 0 0 0 0 0 -2.1217 2.9885 2.8540 H 0 0 0 0 0 0 -0.7563 2.1331 2.1438 H 0 0 0 0 0 0 -0.3201 2.5359 -0.1272 H 0 0 0 0 0 0 1.4154 2.5043 -1.0433 H 0 0 0 0 0 0 4.2846 1.8651 -2.9396 H 0 0 0 0 0 0 3.2846 3.2087 -2.4271 H 0 0 0 0 0 0 7.1228 2.4390 1.7301 H 0 0 0 0 0 0 6.3267 1.3057 0.8682 H 0 0 0 0 0 0 8.9057 6.2263 -0.3577 H 0 0 0 0 0 0 11.2083 6.6869 0.3386 H 0 0 0 0 0 0 11.9527 2.4436 0.6852 H 0 0 0 0 0 0 9.6306 1.9863 -0.0261 H 0 0 0 0 0 0 13.5623 6.5714 0.0964 H 0 0 0 0 0 0 13.0556 6.6568 1.8012 H 0 0 0 0 0 0 14.6390 6.0196 1.3739 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 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 1 0 0 0 12 13 1 0 0 0 12 41 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 15 43 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 44 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 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03405873 > -0.202981 > 7.50265e-05 > 1 > ZINC03405873-303 $$$$ ZINC03405968 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.9696 11.7389 -0.3048 C 0 0 0 0 0 0 3.6604 10.5727 0.1189 O 0 0 0 0 0 0 3.0673 9.3496 -0.1025 C 0 0 0 0 0 0 3.7902 8.2091 0.2980 C 0 0 0 0 0 0 3.2629 6.9165 0.1116 C 0 0 0 0 0 0 1.9925 6.7421 -0.4787 C 0 0 0 0 0 0 1.2669 7.8819 -0.8866 C 0 0 0 0 0 0 1.7952 9.1749 -0.7011 C 0 0 0 0 0 0 1.4191 5.4087 -0.6775 C 0 0 0 0 0 0 0.6977 5.0781 -1.7589 N 0 0 0 0 0 0 0.3131 3.7516 -1.6009 N 0 0 0 0 0 0 0.8180 3.3631 -0.4291 C 0 0 0 0 0 0 1.4935 4.3579 0.1629 N 0 0 0 0 0 0 2.1140 4.3052 1.4360 N 0 0 0 0 0 0 0.6113 1.7720 0.2995 S 0 0 0 0 0 0 0.3606 0.8079 -1.2215 C 0 0 0 0 0 0 0.2495 -0.6866 -0.9527 C 0 0 0 0 0 0 1.1036 -1.4354 -1.4207 O 0 0 0 0 0 0 -0.8060 -1.0520 -0.2022 N 0 0 0 0 0 0 -1.1536 -2.2837 0.2003 C 0 0 0 0 0 0 -0.5584 -3.3285 -0.0486 O 0 0 0 0 0 0 -2.2682 -2.2652 0.9405 N 0 0 0 0 0 0 -2.8655 -3.4591 1.5181 C 0 0 0 0 0 0 -4.1856 -3.1340 2.1898 C 0 0 0 0 0 0 -4.3726 -3.4055 3.5613 C 0 0 0 0 0 0 -5.5973 -3.0933 4.1836 C 0 0 0 0 0 0 -6.6391 -2.5096 3.4372 C 0 0 0 0 0 0 -6.4569 -2.2388 2.0673 C 0 0 0 0 0 0 -5.2323 -2.5501 1.4447 C 0 0 0 0 0 0 2.7988 11.7319 -1.3822 H 0 0 0 0 0 0 2.0155 11.8471 0.2126 H 0 0 0 0 0 0 3.5714 12.6175 -0.0727 H 0 0 0 0 0 0 4.7642 8.3304 0.7497 H 0 0 0 0 0 0 3.8460 6.0601 0.4164 H 0 0 0 0 0 0 0.2969 7.7634 -1.3487 H 0 0 0 0 0 0 1.2040 10.0160 -1.0291 H 0 0 0 0 0 0 1.5599 4.8723 2.0624 H 0 0 0 0 0 0 2.0555 3.3485 1.7577 H 0 0 0 0 0 0 1.1986 0.9871 -1.8970 H 0 0 0 0 0 0 -0.5384 1.1481 -1.7362 H 0 0 0 0 0 0 -1.3913 -0.2932 0.0926 H 0 0 0 0 0 0 -2.7416 -1.4010 1.1422 H 0 0 0 0 0 0 -3.0392 -4.2034 0.7383 H 0 0 0 0 0 0 -2.1702 -3.9057 2.2314 H 0 0 0 0 0 0 -3.5790 -3.8532 4.1422 H 0 0 0 0 0 0 -5.7380 -3.3037 5.2341 H 0 0 0 0 0 0 -7.5792 -2.2732 3.9147 H 0 0 0 0 0 0 -7.2582 -1.7964 1.4932 H 0 0 0 0 0 0 -5.1005 -2.3479 0.3914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 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 37 1 0 0 0 14 38 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 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 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 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03405968 > -7.58316 > 9.39733e-05 > 1 > ZINC03405968-304 $$$$ ZINC03406067 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.4208 -4.9513 -0.0495 C 0 0 0 0 0 0 -7.0301 -5.1482 -0.2587 O 0 0 0 0 0 0 -6.1796 -4.0945 -0.0075 C 0 0 0 0 0 0 -4.8030 -4.3289 -0.1915 C 0 0 0 0 0 0 -3.8588 -3.3102 0.0412 C 0 0 0 0 0 0 -4.2790 -2.0293 0.4604 C 0 0 0 0 0 0 -5.6571 -1.7916 0.6513 C 0 0 0 0 0 0 -6.6015 -2.8113 0.4196 C 0 0 0 0 0 0 -3.3173 -0.9511 0.7028 C 0 0 0 0 0 0 -3.4533 -0.0618 1.6977 N 0 0 0 0 0 0 -2.3729 0.8091 1.6147 N 0 0 0 0 0 0 -1.6537 0.3989 0.5691 C 0 0 0 0 0 0 -2.2107 -0.6718 -0.0138 N 0 0 0 0 0 0 -1.7373 -1.3322 -1.1750 N 0 0 0 0 0 0 -0.1809 1.1617 -0.0259 S 0 0 0 0 0 0 0.3750 1.9268 1.5269 C 0 0 0 0 0 0 1.7329 2.6016 1.3898 C 0 0 0 0 0 0 2.6772 2.1655 2.0438 O 0 0 0 0 0 0 1.7676 3.6404 0.5354 N 0 0 0 0 0 0 2.8139 4.4129 0.2072 C 0 0 0 0 0 0 3.9600 4.3134 0.6371 O 0 0 0 0 0 0 2.4742 5.3512 -0.6819 N 0 0 0 0 0 0 3.4071 6.3287 -1.2196 C 0 0 0 0 0 0 2.7417 7.2415 -2.1998 C 0 0 0 0 0 0 3.1917 8.2931 -2.9483 C 0 0 0 0 0 0 2.0764 8.7647 -3.6950 C 0 0 0 0 0 0 1.0246 7.9657 -3.3479 C 0 0 0 0 0 0 1.4120 7.0309 -2.4376 O 0 0 0 0 0 0 -8.8163 -4.1736 -0.7042 H 0 0 0 0 0 0 -8.9530 -5.8749 -0.2771 H 0 0 0 0 0 0 -8.6356 -4.6948 0.9888 H 0 0 0 0 0 0 -4.4696 -5.3057 -0.5108 H 0 0 0 0 0 0 -2.8088 -3.5232 -0.0953 H 0 0 0 0 0 0 -5.9929 -0.8186 0.9812 H 0 0 0 0 0 0 -7.6439 -2.5825 0.5793 H 0 0 0 0 0 0 -2.3691 -1.1009 -1.9289 H 0 0 0 0 0 0 -0.8357 -0.9331 -1.3990 H 0 0 0 0 0 0 -0.3580 2.6591 1.8665 H 0 0 0 0 0 0 0.4356 1.1583 2.2992 H 0 0 0 0 0 0 0.8937 3.8456 0.0885 H 0 0 0 0 0 0 1.5332 5.4325 -1.0315 H 0 0 0 0 0 0 3.8321 6.9124 -0.4012 H 0 0 0 0 0 0 4.2375 5.8108 -1.7025 H 0 0 0 0 0 0 4.2021 8.6762 -2.9561 H 0 0 0 0 0 0 2.0471 9.5854 -4.3972 H 0 0 0 0 0 0 -0.0155 7.9268 -3.6388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 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 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03406067 > -16.6162 > 5.62887e-05 > 1 > ZINC03406067-305 $$$$ ZINC03406198 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.3767 2.4116 3.8537 C 0 0 0 0 0 0 -0.8519 2.3471 3.6899 C 0 0 1 0 0 0 -0.4334 3.2154 4.2044 H 0 0 0 0 0 0 -0.2659 1.0770 4.3373 C 0 0 0 0 0 0 1.2700 1.0053 4.2916 C 0 0 0 0 0 0 1.7999 -0.2210 5.0090 C 0 0 0 0 0 0 2.1503 -0.1482 6.3733 C 0 0 0 0 0 0 2.6367 -1.2895 7.0401 C 0 0 0 0 0 0 2.7734 -2.5071 6.3456 C 0 0 0 0 0 0 2.4229 -2.5832 4.9837 C 0 0 0 0 0 0 1.9364 -1.4422 4.3162 C 0 0 0 0 0 0 -0.5190 2.4054 2.2688 N 0 0 0 0 0 0 0.3789 3.2234 1.7009 C 0 0 0 0 0 0 1.0366 4.0394 2.3404 O 0 0 0 0 0 0 0.5679 3.1068 0.1903 C 0 0 0 0 0 0 0.1667 1.4584 -0.4832 S 0 0 0 0 0 0 0.5669 1.7563 -2.1740 C 0 0 0 0 0 0 0.8681 2.9370 -2.7157 N 0 0 0 0 0 0 1.1229 2.6845 -4.0590 N 0 0 0 0 0 0 0.9503 1.3680 -4.2503 C 0 0 0 0 0 0 0.6095 0.7784 -3.0878 N 0 0 0 0 0 0 0.3896 -0.5975 -2.8374 N 0 0 0 0 0 0 1.1421 0.7181 -5.5490 C 0 0 0 0 0 0 2.1801 1.1529 -6.4006 C 0 0 0 0 0 0 2.3878 0.5399 -7.6521 C 0 0 0 0 0 0 1.5533 -0.5237 -8.0758 C 0 0 0 0 0 0 0.5153 -0.9510 -7.2250 C 0 0 0 0 0 0 0.3071 -0.3377 -5.9744 C 0 0 0 0 0 0 1.6830 -1.1809 -9.2792 O 0 0 0 0 0 0 2.7054 -0.7553 -10.1681 C 0 0 0 0 0 0 -2.6566 2.4066 4.9077 H 0 0 0 0 0 0 -2.7803 3.3254 3.4158 H 0 0 0 0 0 0 -2.8704 1.5644 3.3767 H 0 0 0 0 0 0 -0.5820 1.0371 5.3808 H 0 0 0 0 0 0 -0.6846 0.1888 3.8625 H 0 0 0 0 0 0 1.6231 0.9866 3.2601 H 0 0 0 0 0 0 1.7003 1.9017 4.7407 H 0 0 0 0 0 0 2.0471 0.7825 6.9126 H 0 0 0 0 0 0 2.9055 -1.2303 8.0848 H 0 0 0 0 0 0 3.1472 -3.3820 6.8575 H 0 0 0 0 0 0 2.5276 -3.5170 4.4508 H 0 0 0 0 0 0 1.6682 -1.5072 3.2717 H 0 0 0 0 0 0 -0.9780 1.7549 1.6479 H 0 0 0 0 0 0 1.6046 3.3481 -0.0488 H 0 0 0 0 0 0 -0.0550 3.8607 -0.2920 H 0 0 0 0 0 0 1.2833 -1.0599 -2.9279 H 0 0 0 0 0 0 0.1100 -0.6724 -1.8683 H 0 0 0 0 0 0 2.8220 1.9659 -6.0915 H 0 0 0 0 0 0 3.1940 0.9068 -8.2685 H 0 0 0 0 0 0 -0.1308 -1.7573 -7.5405 H 0 0 0 0 0 0 -0.5046 -0.6778 -5.3484 H 0 0 0 0 0 0 3.6949 -0.8782 -9.7258 H 0 0 0 0 0 0 2.6715 -1.3626 -11.0725 H 0 0 0 0 0 0 2.5679 0.2854 -10.4650 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 12 1 0 0 0 4 5 1 0 0 0 4 34 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 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 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 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03406198 > 2_S_12_4_1_3 > 11.0517 > 0.000131491 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC03406198-306 $$$$ ZINC03406200 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.6821 1.0112 -2.6090 C 0 0 0 0 0 0 4.9248 0.0563 -1.4314 C 0 0 2 0 0 0 4.6164 -0.9446 -1.7426 H 0 0 0 0 0 0 4.0862 0.4444 -0.1995 C 0 0 0 0 0 0 4.2322 -0.5353 0.9778 C 0 0 0 0 0 0 3.3723 -0.1311 2.1593 C 0 0 0 0 0 0 2.0468 -0.6017 2.2646 C 0 0 0 0 0 0 1.2466 -0.2215 3.3595 C 0 0 0 0 0 0 1.7684 0.6309 4.3518 C 0 0 0 0 0 0 3.0910 1.1037 4.2484 C 0 0 0 0 0 0 3.8918 0.7240 3.1537 C 0 0 0 0 0 0 6.3440 0.0467 -1.0901 N 0 0 0 0 0 0 7.2388 -0.8777 -1.4653 C 0 0 0 0 0 0 6.9518 -1.8286 -2.1868 O 0 0 0 0 0 0 8.6701 -0.7091 -0.9588 C 0 0 0 0 0 0 8.8289 0.3819 0.4977 S 0 0 0 0 0 0 10.5632 0.2151 0.7668 C 0 0 0 0 0 0 11.4349 -0.3686 -0.0563 N 0 0 0 0 0 0 12.6774 -0.2421 0.5546 N 0 0 0 0 0 0 12.4807 0.4038 1.7138 C 0 0 0 0 0 0 11.1741 0.7005 1.8551 N 0 0 0 0 0 0 10.5497 1.4204 2.9020 N 0 0 0 0 0 0 13.5683 0.7335 2.6383 C 0 0 0 0 0 0 14.8267 1.1171 2.1272 C 0 0 0 0 0 0 15.8866 1.4439 2.9961 C 0 0 0 0 0 0 15.7043 1.3897 4.4000 C 0 0 0 0 0 0 14.4484 1.0013 4.9058 C 0 0 0 0 0 0 13.3892 0.6736 4.0373 C 0 0 0 0 0 0 16.6811 1.6922 5.3225 O 0 0 0 0 0 0 17.9661 2.0586 4.8417 C 0 0 0 0 0 0 4.9648 2.0352 -2.3631 H 0 0 0 0 0 0 5.2575 0.7062 -3.4842 H 0 0 0 0 0 0 3.6308 1.0168 -2.8986 H 0 0 0 0 0 0 3.0344 0.4902 -0.4861 H 0 0 0 0 0 0 4.3514 1.4502 0.1291 H 0 0 0 0 0 0 5.2713 -0.5943 1.3039 H 0 0 0 0 0 0 3.9578 -1.5427 0.6618 H 0 0 0 0 0 0 1.6391 -1.2549 1.5064 H 0 0 0 0 0 0 0.2319 -0.5842 3.4380 H 0 0 0 0 0 0 1.1541 0.9218 5.1916 H 0 0 0 0 0 0 3.4910 1.7578 5.0095 H 0 0 0 0 0 0 4.9050 1.0916 3.0805 H 0 0 0 0 0 0 6.6913 0.7747 -0.4826 H 0 0 0 0 0 0 9.0646 -1.6955 -0.7110 H 0 0 0 0 0 0 9.2781 -0.3183 -1.7752 H 0 0 0 0 0 0 10.8165 2.3888 2.7940 H 0 0 0 0 0 0 9.5535 1.3628 2.7370 H 0 0 0 0 0 0 14.9810 1.1589 1.0581 H 0 0 0 0 0 0 16.8303 1.7313 2.5586 H 0 0 0 0 0 0 14.2999 0.9507 5.9747 H 0 0 0 0 0 0 12.4412 0.3667 4.4537 H 0 0 0 0 0 0 18.4151 1.2574 4.2531 H 0 0 0 0 0 0 17.9227 2.9685 4.2416 H 0 0 0 0 0 0 18.6246 2.2538 5.6880 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 12 1 0 0 0 4 5 1 0 0 0 4 34 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 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 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 23 1 0 0 0 21 22 1 0 0 0 22 46 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 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03406200 > 2_R_12_4_1_3 > 11.1958 > 0.000139067 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC03406200-307 $$$$ ZINC03406204 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.5567 -6.7198 -2.1072 C 0 0 0 0 0 0 -4.4232 -5.5124 -2.8425 O 0 0 0 0 0 0 -3.4575 -4.6139 -2.4448 C 0 0 0 0 0 0 -3.3421 -3.4279 -3.1966 C 0 0 0 0 0 0 -2.3838 -2.4513 -2.8640 C 0 0 0 0 0 0 -1.5228 -2.6522 -1.7667 C 0 0 0 0 0 0 -1.6297 -3.8345 -1.0074 C 0 0 0 0 0 0 -2.5891 -4.8100 -1.3420 C 0 0 0 0 0 0 -0.4925 -1.6029 -1.3972 C 0 0 0 0 0 0 -1.0162 -0.6406 -0.3184 C 0 0 0 0 0 0 -0.0365 0.3887 0.0104 N 0 0 0 0 0 0 1.0265 0.2113 0.8054 C 0 0 0 0 0 0 1.2823 -0.8678 1.3316 O 0 0 0 0 0 0 1.9339 1.4156 1.0538 C 0 0 0 0 0 0 1.6773 2.8103 -0.0976 S 0 0 0 0 0 0 2.8992 3.9116 0.5380 C 0 0 0 0 0 0 3.6691 3.7025 1.6066 N 0 0 0 0 0 0 4.4833 4.8243 1.7137 N 0 0 0 0 0 0 4.1500 5.6482 0.7090 C 0 0 0 0 0 0 3.1719 5.0922 -0.0322 N 0 0 0 0 0 0 2.5720 5.6004 -1.2095 N 0 0 0 0 0 0 4.8047 6.9394 0.4848 C 0 0 0 0 0 0 6.1906 7.0691 0.7179 C 0 0 0 0 0 0 6.8437 8.2991 0.5042 C 0 0 0 0 0 0 6.1156 9.4276 0.0530 C 0 0 0 0 0 0 4.7317 9.2951 -0.1732 C 0 0 0 0 0 0 4.0786 8.0658 0.0412 C 0 0 0 0 0 0 6.6697 10.6661 -0.1830 O 0 0 0 0 0 0 8.0581 10.8365 0.0621 C 0 0 0 0 0 0 -3.6409 -7.3113 -2.1426 H 0 0 0 0 0 0 -4.8228 -6.5258 -1.0673 H 0 0 0 0 0 0 -5.3539 -7.3208 -2.5444 H 0 0 0 0 0 0 -3.9990 -3.2687 -4.0391 H 0 0 0 0 0 0 -2.3157 -1.5503 -3.4559 H 0 0 0 0 0 0 -0.9753 -3.9971 -0.1625 H 0 0 0 0 0 0 -2.6379 -5.7006 -0.7349 H 0 0 0 0 0 0 -0.2061 -1.0494 -2.2922 H 0 0 0 0 0 0 0.4101 -2.1072 -1.0478 H 0 0 0 0 0 0 -1.2862 -1.1953 0.5827 H 0 0 0 0 0 0 -1.9271 -0.1526 -0.6661 H 0 0 0 0 0 0 -0.1575 1.3114 -0.3823 H 0 0 0 0 0 0 1.7732 1.7562 2.0773 H 0 0 0 0 0 0 2.9705 1.0829 0.9879 H 0 0 0 0 0 0 3.2760 5.5748 -1.9337 H 0 0 0 0 0 0 1.8486 4.9437 -1.4707 H 0 0 0 0 0 0 6.7577 6.2171 1.0659 H 0 0 0 0 0 0 7.9044 8.3497 0.6961 H 0 0 0 0 0 0 4.1655 10.1507 -0.5116 H 0 0 0 0 0 0 3.0142 7.9972 -0.1282 H 0 0 0 0 0 0 8.3048 10.6465 1.1076 H 0 0 0 0 0 0 8.6583 10.1862 -0.5757 H 0 0 0 0 0 0 8.3389 11.8659 -0.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 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 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 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 22 1 0 0 0 20 21 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 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03406204 > 10.7452 > 0.000126807 > 1 > ZINC03406204-308 $$$$ ZINC03406335 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.4168 3.2526 -14.2567 C 0 0 0 0 0 0 -2.2104 3.0193 -13.5447 O 0 0 0 0 0 0 -2.2947 2.7293 -12.2010 C 0 0 0 0 0 0 -1.0844 2.4755 -11.5267 C 0 0 0 0 0 0 -1.0731 2.1705 -10.1518 C 0 0 0 0 0 0 -2.2805 2.1179 -9.4222 C 0 0 0 0 0 0 -3.4960 2.3663 -10.0950 C 0 0 0 0 0 0 -3.5073 2.6705 -11.4707 C 0 0 0 0 0 0 -2.2948 1.8095 -7.9902 C 0 0 0 0 0 0 -3.2517 1.0687 -7.4114 N 0 0 0 0 0 0 -2.9479 0.9988 -6.0565 N 0 0 0 0 0 0 -1.8315 1.7102 -5.8961 C 0 0 0 0 0 0 -1.4098 2.2195 -7.0607 N 0 0 0 0 0 0 -0.2856 3.0616 -7.2366 N 0 0 0 0 0 0 -0.9842 1.9907 -4.3750 S 0 0 0 0 0 0 -2.1456 1.1416 -3.2495 C 0 0 0 0 0 0 -1.7423 1.1773 -1.7759 C 0 0 0 0 0 0 -2.5619 0.8895 -0.9086 O 0 0 0 0 0 0 -0.4816 1.5238 -1.4857 N 0 0 0 0 0 0 0.0795 1.5872 -0.1410 C 0 0 0 0 0 0 -0.3483 2.8668 0.5968 C 0 0 0 0 0 0 0.2620 2.9511 1.9826 C 0 0 0 0 0 0 -0.3726 2.3212 3.0689 C 0 0 0 0 0 0 0.1944 2.3907 4.3540 C 0 0 0 0 0 0 1.4066 3.0924 4.5712 C 0 0 0 0 0 0 2.0474 3.7272 3.4815 C 0 0 0 0 0 0 1.4676 3.6507 2.1898 C 0 0 0 0 0 0 3.2248 4.3948 3.7508 O 0 0 0 0 0 0 3.8819 5.0675 2.6882 C 0 0 0 0 0 0 2.0161 3.1983 5.8047 O 0 0 0 0 0 0 1.3956 2.5805 6.9216 C 0 0 0 0 0 0 -3.9505 4.1189 -13.8636 H 0 0 0 0 0 0 -3.1840 3.4559 -15.3019 H 0 0 0 0 0 0 -4.0714 2.3804 -14.2287 H 0 0 0 0 0 0 -0.1544 2.5117 -12.0752 H 0 0 0 0 0 0 -0.1312 1.9677 -9.6640 H 0 0 0 0 0 0 -4.4290 2.3210 -9.5508 H 0 0 0 0 0 0 -4.4610 2.8527 -11.9416 H 0 0 0 0 0 0 -0.6383 3.9806 -7.4640 H 0 0 0 0 0 0 0.1681 3.1285 -6.3352 H 0 0 0 0 0 0 -2.2434 0.0977 -3.5492 H 0 0 0 0 0 0 -3.1333 1.5945 -3.3457 H 0 0 0 0 0 0 0.1153 1.7505 -2.2684 H 0 0 0 0 0 0 -0.2237 0.7052 0.4272 H 0 0 0 0 0 0 1.1664 1.5476 -0.2176 H 0 0 0 0 0 0 -0.0631 3.7489 0.0224 H 0 0 0 0 0 0 -1.4350 2.9029 0.6910 H 0 0 0 0 0 0 -1.2967 1.7801 2.9201 H 0 0 0 0 0 0 -0.3231 1.8941 5.1595 H 0 0 0 0 0 0 1.9355 4.1232 1.3408 H 0 0 0 0 0 0 4.1902 4.3720 1.9065 H 0 0 0 0 0 0 3.2495 5.8440 2.2560 H 0 0 0 0 0 0 4.7805 5.5506 3.0716 H 0 0 0 0 0 0 0.4035 2.9944 7.1062 H 0 0 0 0 0 0 1.3202 1.5005 6.7889 H 0 0 0 0 0 0 1.9982 2.7612 7.8116 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 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 39 1 0 0 0 14 40 1 0 0 0 15 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 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 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03406335 > 17.2277 > 7.87858e-05 > 1 > ZINC03406335-309 $$$$ ZINC03408530 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.1433 3.8725 2.5358 C 0 0 0 0 0 0 4.1353 3.5187 1.0372 C 0 0 0 0 0 0 5.0298 2.2930 0.7747 C 0 0 0 0 0 0 4.7044 4.7159 0.2507 C 0 0 0 0 0 0 2.7160 3.2193 0.5919 C 0 0 0 0 0 0 1.9338 3.8749 -0.4041 C 0 0 0 0 0 0 0.7547 3.1871 -0.3724 C 0 0 0 0 0 0 0.8309 2.1991 0.5873 N 0 0 0 0 0 0 2.0536 2.2148 1.1601 N 0 0 0 0 0 0 -0.1392 1.2559 0.9977 C 0 0 0 0 0 0 -1.4524 1.6736 1.3053 C 0 0 0 0 0 0 -2.4159 0.7325 1.7178 C 0 0 0 0 0 0 -2.0716 -0.6289 1.8221 C 0 0 0 0 0 0 -0.7592 -1.0480 1.5277 C 0 0 0 0 0 0 0.2072 -0.1062 1.1218 C 0 0 0 0 0 0 -0.3206 3.3531 -1.1807 N 0 0 0 0 0 0 -0.7577 4.4822 -1.7610 C 0 0 0 0 0 0 -0.2104 5.5758 -1.6311 O 0 0 0 0 0 0 -2.0151 4.3758 -2.6393 C 0 0 0 0 0 0 -3.1488 3.9395 -1.8860 O 0 0 0 0 0 0 -3.3616 2.6305 -1.6418 C 0 0 0 0 0 0 -2.5871 1.7467 -2.0129 O 0 0 0 0 0 0 -4.5926 2.3703 -0.8450 C 0 0 0 0 0 0 -5.4064 3.4191 -0.3563 C 0 0 0 0 0 0 -6.5486 3.1360 0.4182 C 0 0 0 0 0 0 -6.8962 1.8043 0.7281 C 0 0 0 0 0 0 -6.0948 0.7532 0.2230 C 0 0 0 0 0 0 -4.9551 1.0369 -0.5533 C 0 0 0 0 0 0 -8.0664 1.5977 1.5100 N 0 0 0 0 0 0 -8.4073 0.5170 2.2252 C 0 0 0 0 0 0 -7.7475 -0.5012 2.3600 O 0 0 0 0 0 0 -9.5763 0.6354 2.8291 N 0 0 0 0 0 0 3.7725 3.0433 3.1399 H 0 0 0 0 0 0 5.1473 4.1101 2.8873 H 0 0 0 0 0 0 3.5051 4.7326 2.7405 H 0 0 0 0 0 0 5.0266 2.0220 -0.2814 H 0 0 0 0 0 0 6.0626 2.4796 1.0688 H 0 0 0 0 0 0 4.6824 1.4233 1.3339 H 0 0 0 0 0 0 4.1052 5.6141 0.4054 H 0 0 0 0 0 0 5.7239 4.9471 0.5602 H 0 0 0 0 0 0 4.7268 4.5141 -0.8208 H 0 0 0 0 0 0 2.1998 4.7062 -1.0397 H 0 0 0 0 0 0 -1.7197 2.7181 1.2421 H 0 0 0 0 0 0 -3.4203 1.0534 1.9564 H 0 0 0 0 0 0 -2.8132 -1.3494 2.1376 H 0 0 0 0 0 0 -0.4912 -2.0906 1.6184 H 0 0 0 0 0 0 1.2171 -0.4234 0.9045 H 0 0 0 0 0 0 -0.9016 2.5328 -1.3102 H 0 0 0 0 0 0 -2.2430 5.3609 -3.0475 H 0 0 0 0 0 0 -1.8196 3.7286 -3.4965 H 0 0 0 0 0 0 -5.1617 4.4514 -0.5617 H 0 0 0 0 0 0 -7.1482 3.9571 0.7831 H 0 0 0 0 0 0 -6.3349 -0.2821 0.4172 H 0 0 0 0 0 0 -4.3511 0.2162 -0.9156 H 0 0 0 0 0 0 -8.6804 2.3897 1.5652 H 0 0 0 0 0 0 -10.1672 1.4421 2.7487 H 0 0 0 0 0 0 -9.8520 -0.1630 3.3792 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 9 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 16 1 0 0 0 8 9 1 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 45 1 0 0 0 14 15 1 0 0 0 14 46 1 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 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 22 2 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 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 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03408530 > -65.3615 > 7.82871e-05 > 1 > ZINC03408530-310 $$$$ ZINC03408831 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -6.9047 11.2467 4.4528 C 0 0 0 0 0 0 -7.6614 12.2818 3.6098 C 0 0 0 0 0 0 -7.1144 12.3993 2.2535 N 0 0 0 0 0 0 -7.1065 11.3473 1.3940 C 0 0 0 0 0 0 -6.0132 11.1284 0.5256 C 0 0 0 0 0 0 -5.9986 10.0354 -0.3615 C 0 0 0 0 0 0 -7.0873 9.1336 -0.4020 C 0 0 0 0 0 0 -8.1738 9.3400 0.4720 C 0 0 0 0 0 0 -8.1837 10.4334 1.3584 C 0 0 0 0 0 0 -7.1489 7.9997 -1.2560 N 0 0 0 0 0 0 -6.4067 7.6788 -2.3318 C 0 0 0 0 0 0 -5.4864 8.3612 -2.7751 O 0 0 0 0 0 0 -6.7591 6.3625 -3.0295 C 0 0 0 0 0 0 -8.0593 5.9349 -2.6325 O 0 0 0 0 0 0 -8.5420 4.7683 -3.0894 C 0 0 0 0 0 0 -7.9111 4.0164 -3.8324 O 0 0 0 0 0 0 -9.9156 4.4747 -2.5883 C 0 0 0 0 0 0 -10.5157 3.2347 -2.8999 C 0 0 0 0 0 0 -11.8089 2.9247 -2.4356 C 0 0 0 0 0 0 -12.5289 3.8450 -1.6453 C 0 0 0 0 0 0 -11.9376 5.0954 -1.3448 C 0 0 0 0 0 0 -10.6443 5.4043 -1.8090 C 0 0 0 0 0 0 -13.8341 3.4632 -1.2259 N 0 0 0 0 0 0 -14.5918 3.9969 -0.2579 C 0 0 0 0 0 0 -14.2849 4.9197 0.4802 O 0 0 0 0 0 0 -15.7708 3.4137 -0.1348 N 0 0 0 0 0 0 -6.5720 13.7099 1.8723 C 0 0 0 0 0 0 -7.6378 14.8167 1.9257 C 0 0 0 0 0 0 -5.3149 14.0629 2.6812 C 0 0 0 0 0 0 -7.3064 11.2054 5.4651 H 0 0 0 0 0 0 -6.9803 10.2460 4.0276 H 0 0 0 0 0 0 -5.8468 11.5001 4.5254 H 0 0 0 0 0 0 -7.6103 13.2377 4.1294 H 0 0 0 0 0 0 -8.7219 12.0345 3.5662 H 0 0 0 0 0 0 -5.1577 11.7861 0.5438 H 0 0 0 0 0 0 -5.1321 9.9090 -0.9919 H 0 0 0 0 0 0 -9.0178 8.6662 0.4705 H 0 0 0 0 0 0 -9.0391 10.5662 2.0019 H 0 0 0 0 0 0 -7.8922 7.3429 -1.0731 H 0 0 0 0 0 0 -6.0074 5.6164 -2.7654 H 0 0 0 0 0 0 -6.7205 6.5085 -4.1106 H 0 0 0 0 0 0 -9.9811 2.5099 -3.4983 H 0 0 0 0 0 0 -12.2374 1.9661 -2.6892 H 0 0 0 0 0 0 -12.4604 5.8404 -0.7633 H 0 0 0 0 0 0 -10.2299 6.3696 -1.5604 H 0 0 0 0 0 0 -14.2060 2.6596 -1.6984 H 0 0 0 0 0 0 -16.0830 2.6581 -0.7162 H 0 0 0 0 0 0 -16.3586 3.7935 0.5906 H 0 0 0 0 0 0 -6.2705 13.6636 0.8253 H 0 0 0 0 0 0 -7.9713 15.0321 2.9399 H 0 0 0 0 0 0 -7.2476 15.7466 1.5115 H 0 0 0 0 0 0 -8.5133 14.5415 1.3368 H 0 0 0 0 0 0 -4.8695 14.9912 2.3230 H 0 0 0 0 0 0 -5.5330 14.1917 3.7411 H 0 0 0 0 0 0 -4.5602 13.2813 2.5909 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 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 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 13 41 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 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 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 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03408831 > -58.0318 > 8.36078e-05 > 1 > ZINC03408831-311 $$$$ ZINC03408854 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.8010 1.6437 0.1918 C 0 0 0 0 0 0 -2.9971 1.7847 -0.5390 C 0 0 0 0 0 0 -3.6620 0.6536 -1.0574 C 0 0 0 0 0 0 -3.1190 -0.6300 -0.8116 C 0 0 0 0 0 0 -1.9250 -0.7704 -0.0779 C 0 0 0 0 0 0 -1.2490 0.3619 0.4277 C 0 0 0 0 0 0 0.0150 0.1735 1.1964 C 0 0 0 0 0 0 0.4620 -0.9264 1.5208 O 0 0 0 0 0 0 0.6264 1.3340 1.4832 O 0 0 0 0 0 0 1.8356 1.3247 2.2366 C 0 0 0 0 0 0 2.3945 2.7459 2.3332 C 0 0 0 0 0 0 3.1630 3.0263 3.2495 O 0 0 0 0 0 0 2.0101 3.6004 1.3670 N 0 0 0 0 0 0 2.3412 4.9674 1.1631 C 0 0 0 0 0 0 1.9880 5.5356 -0.0780 C 0 0 0 0 0 0 2.2699 6.8868 -0.3541 C 0 0 0 0 0 0 2.9037 7.7036 0.6074 C 0 0 0 0 0 0 3.2489 7.1350 1.8535 C 0 0 0 0 0 0 2.9711 5.7832 2.1322 C 0 0 0 0 0 0 3.1701 9.0015 0.3315 N 0 0 0 0 0 0 3.2504 10.0629 1.3366 C 0 0 0 0 0 0 4.6821 10.6238 1.4286 C 0 0 0 0 0 0 5.0902 11.0970 0.1479 O 0 0 0 0 0 0 5.0859 10.0556 -0.8252 C 0 0 0 0 0 0 3.6686 9.4632 -0.9654 C 0 0 0 0 0 0 -4.8735 0.8772 -1.7692 N 0 0 0 0 0 0 -5.5049 0.0552 -2.6186 C 0 0 0 0 0 0 -5.1267 -1.0483 -2.9775 O 0 0 0 0 0 0 -6.6339 0.5547 -3.0891 N 0 0 0 0 0 0 -1.3219 2.5328 0.5743 H 0 0 0 0 0 0 -3.3964 2.7751 -0.7015 H 0 0 0 0 0 0 -3.6047 -1.5257 -1.1706 H 0 0 0 0 0 0 -1.5292 -1.7619 0.0944 H 0 0 0 0 0 0 1.6533 0.9383 3.2411 H 0 0 0 0 0 0 2.5863 0.6883 1.7642 H 0 0 0 0 0 0 1.4031 3.1808 0.6798 H 0 0 0 0 0 0 1.4977 4.9421 -0.8353 H 0 0 0 0 0 0 1.9750 7.2952 -1.3087 H 0 0 0 0 0 0 3.7488 7.7202 2.6097 H 0 0 0 0 0 0 3.2516 5.4014 3.1016 H 0 0 0 0 0 0 2.5680 10.8637 1.0484 H 0 0 0 0 0 0 2.9092 9.7219 2.3140 H 0 0 0 0 0 0 5.3761 9.8629 1.7895 H 0 0 0 0 0 0 4.7172 11.4501 2.1388 H 0 0 0 0 0 0 5.8010 9.2805 -0.5445 H 0 0 0 0 0 0 5.4186 10.4624 -1.7803 H 0 0 0 0 0 0 3.6967 8.6544 -1.6954 H 0 0 0 0 0 0 2.9877 10.2186 -1.3598 H 0 0 0 0 0 0 -5.2748 1.7878 -1.6396 H 0 0 0 0 0 0 -7.0034 1.4484 -2.8230 H 0 0 0 0 0 0 -7.1246 -0.0441 -3.7346 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 2 0 0 0 7 9 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 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 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 24 25 1 0 0 0 24 45 1 0 0 0 24 46 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 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03408854 > -27.3319 > 7.44964e-05 > 1 > ZINC03408854-312 $$$$ ZINC03408915 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -7.7363 13.9856 -2.8532 C 0 0 0 0 0 0 -7.3938 12.7798 -2.1930 O 0 0 0 0 0 0 -7.3126 11.6410 -2.9061 C 0 0 0 0 0 0 -7.5272 11.5867 -4.1177 O 0 0 0 0 0 0 -6.9400 10.4586 -2.0761 C 0 0 0 0 0 0 -6.7446 10.5582 -0.6818 C 0 0 0 0 0 0 -6.4090 9.4203 0.0730 C 0 0 0 0 0 0 -6.2514 8.1517 -0.5370 C 0 0 0 0 0 0 -6.4233 8.0493 -1.9532 C 0 0 0 0 0 0 -6.7794 9.2017 -2.6967 C 0 0 0 0 0 0 -6.2529 6.7842 -2.5895 N 0 0 0 0 0 0 -5.9603 6.4584 -3.8615 C 0 0 0 0 0 0 -5.9024 7.2507 -4.7985 O 0 0 0 0 0 0 -5.6953 4.9717 -4.1070 C 0 0 0 0 0 0 -5.0283 4.4459 -2.9660 O 0 0 0 0 0 0 -4.9793 3.1276 -2.7394 C 0 0 0 0 0 0 -5.4480 2.2833 -3.5029 O 0 0 0 0 0 0 -4.3387 2.8067 -1.4319 C 0 0 0 0 0 0 -4.4376 1.5002 -0.9040 C 0 0 0 0 0 0 -3.9025 1.1963 0.3641 C 0 0 0 0 0 0 -3.2652 2.1959 1.1291 C 0 0 0 0 0 0 -3.1151 3.4895 0.5803 C 0 0 0 0 0 0 -3.6505 3.7918 -0.6846 C 0 0 0 0 0 0 -2.7667 1.8449 2.4119 N 0 0 0 0 0 0 -2.6437 2.6463 3.4787 C 0 0 0 0 0 0 -2.9659 3.8247 3.5370 O 0 0 0 0 0 0 -2.1356 2.0397 4.5364 N 0 0 0 0 0 0 -5.9143 6.9664 0.3290 C 0 0 0 0 0 0 -6.0381 5.7951 -0.0389 O 0 0 0 0 0 0 -5.4508 7.3054 1.5469 O 0 0 0 0 0 0 -5.0438 6.2844 2.4455 C 0 0 0 0 0 0 -7.0064 14.2250 -3.6277 H 0 0 0 0 0 0 -8.7214 13.9090 -3.3153 H 0 0 0 0 0 0 -7.7576 14.8080 -2.1385 H 0 0 0 0 0 0 -6.8586 11.5046 -0.1725 H 0 0 0 0 0 0 -6.2846 9.5402 1.1398 H 0 0 0 0 0 0 -6.9406 9.1392 -3.7632 H 0 0 0 0 0 0 -6.1982 5.9971 -1.9514 H 0 0 0 0 0 0 -5.0780 4.8403 -4.9969 H 0 0 0 0 0 0 -6.6520 4.4759 -4.2823 H 0 0 0 0 0 0 -4.9501 0.7298 -1.4633 H 0 0 0 0 0 0 -4.0132 0.1946 0.7526 H 0 0 0 0 0 0 -2.5999 4.2682 1.1238 H 0 0 0 0 0 0 -3.5397 4.7986 -1.0602 H 0 0 0 0 0 0 -2.5652 0.8693 2.5383 H 0 0 0 0 0 0 -1.8420 1.0801 4.5369 H 0 0 0 0 0 0 -2.0355 2.6171 5.3562 H 0 0 0 0 0 0 -4.2089 5.7179 2.0335 H 0 0 0 0 0 0 -4.7206 6.7225 3.3895 H 0 0 0 0 0 0 -5.8619 5.5935 2.6528 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 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 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 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 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 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 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 M END > ZINC03408915 > -44.091 > 0.000125077 > 1 > ZINC03408915-313 $$$$ ZINC03409168 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.9651 3.2419 1.4186 C 0 0 0 0 0 0 7.8389 4.4575 0.7272 C 0 0 0 0 0 0 6.7027 4.7025 -0.0641 C 0 0 0 0 0 0 5.6800 3.7296 -0.1905 C 0 0 0 0 0 0 5.8091 2.4925 0.5099 C 0 0 0 0 0 0 6.9533 2.2707 1.3147 C 0 0 0 0 0 0 4.7479 1.4226 0.4445 C 0 0 0 0 0 0 3.5515 1.7116 0.4071 O 0 0 0 0 0 0 5.2036 0.1655 0.3684 N 0 0 0 0 0 0 4.3912 -1.0027 0.2607 C 0 0 0 0 0 0 4.8759 -2.2663 0.9396 C 0 0 0 0 0 0 4.9215 -2.1591 -0.5601 C 0 0 0 0 0 0 4.5118 3.9814 -0.9699 N 0 0 0 0 0 0 4.3331 4.7923 -2.0280 C 0 0 0 0 0 0 5.2129 5.5016 -2.5118 O 0 0 0 0 0 0 2.9442 4.7898 -2.6728 C 0 0 0 0 0 0 2.0173 4.0775 -1.8579 O 0 0 0 0 0 0 0.7653 3.8787 -2.3040 C 0 0 0 0 0 0 0.3679 4.2720 -3.4012 O 0 0 0 0 0 0 -0.0880 3.1271 -1.3388 C 0 0 0 0 0 0 0.3730 2.7688 -0.0506 C 0 0 0 0 0 0 -0.4550 2.0513 0.8338 C 0 0 0 0 0 0 -1.7593 1.6729 0.4528 C 0 0 0 0 0 0 -2.2296 2.0430 -0.8299 C 0 0 0 0 0 0 -1.3994 2.7599 -1.7139 C 0 0 0 0 0 0 -2.5360 0.9645 1.4120 N 0 0 0 0 0 0 -3.6631 0.2638 1.2270 C 0 0 0 0 0 0 -4.2340 0.0678 0.1661 O 0 0 0 0 0 0 -4.1472 -0.2510 2.3434 N 0 0 0 0 0 0 8.8330 3.0606 2.0368 H 0 0 0 0 0 0 8.6084 5.2116 0.8096 H 0 0 0 0 0 0 6.6309 5.6583 -0.5619 H 0 0 0 0 0 0 7.0595 1.3541 1.8766 H 0 0 0 0 0 0 6.2040 0.0476 0.3498 H 0 0 0 0 0 0 3.3110 -0.8559 0.2367 H 0 0 0 0 0 0 5.8228 -2.2334 1.4753 H 0 0 0 0 0 0 4.1226 -2.9225 1.3722 H 0 0 0 0 0 0 4.1982 -2.7427 -1.1272 H 0 0 0 0 0 0 5.8986 -2.0537 -1.0282 H 0 0 0 0 0 0 3.7052 3.4094 -0.7406 H 0 0 0 0 0 0 3.0252 4.3311 -3.6601 H 0 0 0 0 0 0 2.6129 5.8207 -2.8100 H 0 0 0 0 0 0 1.3658 3.0376 0.2779 H 0 0 0 0 0 0 -0.0685 1.7896 1.8079 H 0 0 0 0 0 0 -3.2269 1.7928 -1.1602 H 0 0 0 0 0 0 -1.7796 3.0266 -2.6903 H 0 0 0 0 0 0 -2.1552 0.9700 2.3403 H 0 0 0 0 0 0 -3.7306 -0.1163 3.2457 H 0 0 0 0 0 0 -4.9935 -0.7864 2.2301 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 5 2 0 0 0 4 13 1 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 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 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 14 15 2 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 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 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 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03409168 > -26.1496 > 0.000138808 > 1 > ZINC03409168-314 $$$$ ZINC03416471 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.0247 5.1910 1.5084 C 0 0 0 0 0 0 4.7226 4.6999 0.0801 C 0 0 1 0 0 0 4.5400 5.5583 -0.5697 H 0 0 0 0 0 0 5.9053 3.9143 -0.4866 C 0 0 0 0 0 0 5.7949 2.6983 -0.6517 O 0 0 0 0 0 0 7.0128 4.5968 -0.7864 N 0 0 0 0 0 0 8.2155 3.9830 -1.3343 C 0 0 0 0 0 0 9.3146 5.0297 -1.5654 C 0 0 0 0 0 0 10.5768 4.4112 -2.1354 C 0 0 0 0 0 0 11.5823 3.9294 -1.2685 C 0 0 0 0 0 0 12.7518 3.3480 -1.7981 C 0 0 0 0 0 0 12.9099 3.2462 -3.1930 C 0 0 0 0 0 0 11.9142 3.7273 -4.0648 C 0 0 0 0 0 0 10.7451 4.3087 -3.5340 C 0 0 0 0 0 0 14.4092 2.5227 -3.8525 S 0 0 0 0 0 0 14.5545 1.1514 -3.3490 O 0 0 0 0 0 0 14.4868 2.8241 -5.2878 O 0 0 0 0 0 0 15.6303 3.4448 -3.1136 N 0 0 0 0 0 0 3.5509 3.8449 0.0494 N 0 0 0 0 0 0 2.2316 4.2552 0.1467 C 0 0 0 0 0 0 1.8101 5.4665 0.3341 N 0 0 0 0 0 0 0.1390 5.5298 0.3875 S 0 0 0 0 0 0 -0.3925 6.2366 -0.7875 O 0 0 0 0 0 0 -0.3269 5.8684 1.7406 O 0 0 0 0 0 0 -0.0830 3.8068 0.1418 C 0 0 0 0 0 0 1.1680 3.2243 0.0238 C 0 0 0 0 0 0 1.2829 1.8341 -0.1813 C 0 0 0 0 0 0 0.0951 1.0680 -0.2620 C 0 0 0 0 0 0 -1.1766 1.6830 -0.1394 C 0 0 0 0 0 0 -1.2798 3.0777 0.0668 C 0 0 0 0 0 0 5.2074 4.3565 2.1867 H 0 0 0 0 0 0 5.9023 5.8373 1.5344 H 0 0 0 0 0 0 4.1913 5.7673 1.9119 H 0 0 0 0 0 0 7.0125 5.5913 -0.6195 H 0 0 0 0 0 0 8.5704 3.2104 -0.6493 H 0 0 0 0 0 0 7.9697 3.4825 -2.2730 H 0 0 0 0 0 0 8.9612 5.8040 -2.2480 H 0 0 0 0 0 0 9.5597 5.5329 -0.6288 H 0 0 0 0 0 0 11.4616 3.9995 -0.1967 H 0 0 0 0 0 0 13.5298 2.9734 -1.1484 H 0 0 0 0 0 0 12.0513 3.6440 -5.1334 H 0 0 0 0 0 0 9.9797 4.6713 -4.2056 H 0 0 0 0 0 0 15.6689 4.3533 -3.5698 H 0 0 0 0 0 0 16.5111 2.9487 -3.2301 H 0 0 0 0 0 0 3.8463 2.9025 -0.1956 H 0 0 0 0 0 0 2.2479 1.3581 -0.2744 H 0 0 0 0 0 0 0.1579 -0.0000 -0.4188 H 0 0 0 0 0 0 -2.0732 1.0825 -0.2033 H 0 0 0 0 0 0 -2.2326 3.5772 0.1647 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 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 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 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 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 20 26 1 0 0 0 20 21 2 0 0 0 21 22 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 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03416471 > 2_S_19_4_1_3 > -23.5157 > 9.58347e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC03416471-315 $$$$ ZINC03416473 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.2240 3.4647 -1.5590 C 0 0 0 0 0 0 5.9477 2.9577 -0.1311 C 0 0 2 0 0 0 5.7768 3.8087 0.5314 H 0 0 0 0 0 0 7.1405 2.1661 0.4055 C 0 0 0 0 0 0 7.0332 0.9483 0.5589 O 0 0 0 0 0 0 8.2531 2.8456 0.6929 N 0 0 0 0 0 0 9.4655 2.2260 1.2122 C 0 0 0 0 0 0 10.5686 3.2703 1.4351 C 0 0 0 0 0 0 11.8408 2.6459 1.9754 C 0 0 0 0 0 0 12.0342 2.5278 3.3695 C 0 0 0 0 0 0 13.2128 1.9408 3.8727 C 0 0 0 0 0 0 14.1927 1.4698 2.9779 C 0 0 0 0 0 0 14.0095 1.5871 1.5872 C 0 0 0 0 0 0 12.8306 2.1740 1.0853 C 0 0 0 0 0 0 15.7036 0.7393 3.6022 S 0 0 0 0 0 0 15.8070 1.0248 5.0391 O 0 0 0 0 0 0 15.8400 -0.6262 3.0809 O 0 0 0 0 0 0 16.9112 1.6700 2.8518 N 0 0 0 0 0 0 4.7768 2.1020 -0.0888 N 0 0 0 0 0 0 3.4559 2.5131 -0.1578 C 0 0 0 0 0 0 3.0311 3.7262 -0.3241 N 0 0 0 0 0 0 1.3592 3.7897 -0.3467 S 0 0 0 0 0 0 0.8489 4.4832 0.8455 O 0 0 0 0 0 0 0.8691 4.1432 -1.6873 O 0 0 0 0 0 0 1.1419 2.0640 -0.1163 C 0 0 0 0 0 0 2.3948 1.4806 -0.0273 C 0 0 0 0 0 0 2.5134 0.0882 0.1601 C 0 0 0 0 0 0 1.3274 -0.6791 0.2536 C 0 0 0 0 0 0 0.0536 -0.0631 0.1608 C 0 0 0 0 0 0 -0.0534 1.3338 -0.0279 C 0 0 0 0 0 0 5.3835 4.0453 -1.9411 H 0 0 0 0 0 0 7.1009 4.1115 -1.5935 H 0 0 0 0 0 0 6.3945 2.6379 -2.2498 H 0 0 0 0 0 0 8.2498 3.8418 0.5371 H 0 0 0 0 0 0 9.2367 1.7150 2.1495 H 0 0 0 0 0 0 9.8081 1.4612 0.5123 H 0 0 0 0 0 0 10.7967 3.7840 0.5000 H 0 0 0 0 0 0 10.2274 4.0369 2.1326 H 0 0 0 0 0 0 11.2811 2.8827 4.0588 H 0 0 0 0 0 0 13.3691 1.8457 4.9377 H 0 0 0 0 0 0 14.7757 1.2200 0.9195 H 0 0 0 0 0 0 12.6907 2.2560 0.0167 H 0 0 0 0 0 0 16.9579 2.5733 3.3173 H 0 0 0 0 0 0 17.7939 1.1729 2.9468 H 0 0 0 0 0 0 5.0766 1.1570 0.1402 H 0 0 0 0 0 0 3.4800 -0.3885 0.2306 H 0 0 0 0 0 0 1.3930 -1.7488 0.3973 H 0 0 0 0 0 0 -0.8417 -0.6645 0.2341 H 0 0 0 0 0 0 -1.0078 1.8341 -0.1031 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 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 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 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 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 20 26 1 0 0 0 20 21 2 0 0 0 21 22 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 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03416473 > 2_R_19_4_1_3 > -23.5157 > 0.000113349 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC03416473-316 $$$$ ZINC03422554 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 1.5410 -2.8291 0.6805 C 0 0 0 0 0 0 0.4999 -1.9794 0.2203 O 0 0 0 0 0 0 0.7331 -0.6230 0.1895 C 0 0 0 0 0 0 -0.3634 0.2040 -0.1245 C 0 0 0 0 0 0 -0.2206 1.6037 -0.1790 C 0 0 0 0 0 0 1.0332 2.1972 0.0725 C 0 0 0 0 0 0 2.1360 1.3770 0.3875 C 0 0 0 0 0 0 1.9904 -0.0229 0.4476 C 0 0 0 0 0 0 1.1998 3.7095 0.0032 C 0 0 0 0 0 0 1.4663 4.2941 1.3830 C 0 0 0 0 0 0 2.7690 4.6717 1.7737 C 0 0 0 0 0 0 3.0050 5.2000 3.0585 C 0 0 0 0 0 0 1.9373 5.3549 3.9769 C 0 0 0 0 0 0 0.6415 4.9691 3.5823 C 0 0 0 0 0 0 0.4047 4.4406 2.2991 C 0 0 0 0 0 0 2.0744 5.8615 5.2500 O 0 0 0 0 0 0 3.3712 6.2396 5.6878 C 0 0 0 0 0 0 2.2149 4.0855 -0.9258 O 0 0 0 0 0 0 1.8888 3.8225 -2.2814 C 0 0 0 0 0 0 3.0884 4.3059 -3.1019 C 0 0 1 0 0 0 4.0027 3.8690 -2.6955 H 0 0 0 0 0 0 2.9654 4.0094 -4.6058 C 0 0 0 0 0 0 5.3085 4.3208 -5.3883 C 0 0 0 0 0 0 6.2838 5.3486 -5.9823 C 0 0 0 0 0 0 5.8431 5.8214 -7.3833 C 0 0 0 0 0 0 4.3823 6.3137 -7.3227 C 0 0 0 0 0 0 3.4449 5.2684 -6.6975 C 0 0 0 0 0 0 6.7543 6.9576 -7.8581 C 0 0 0 0 0 0 6.8329 7.9882 -7.2055 O 0 0 0 0 0 0 7.4457 6.7977 -8.9777 N 0 0 0 0 0 0 3.1482 5.7130 -2.9779 O 0 0 0 0 0 0 2.4020 -2.8024 0.0115 H 0 0 0 0 0 0 1.8580 -2.5624 1.6897 H 0 0 0 0 0 0 1.1795 -3.8570 0.7102 H 0 0 0 0 0 0 -1.3273 -0.2458 -0.3155 H 0 0 0 0 0 0 -1.0803 2.2151 -0.4111 H 0 0 0 0 0 0 3.0965 1.8261 0.5937 H 0 0 0 0 0 0 2.8569 -0.6156 0.6978 H 0 0 0 0 0 0 0.2603 4.1515 -0.3350 H 0 0 0 0 0 0 3.5965 4.5541 1.0907 H 0 0 0 0 0 0 4.0149 5.4773 3.3183 H 0 0 0 0 0 0 -0.1783 5.0780 4.2778 H 0 0 0 0 0 0 -0.5969 4.1436 2.0242 H 0 0 0 0 0 0 4.0566 5.3910 5.6844 H 0 0 0 0 0 0 3.7823 7.0404 5.0718 H 0 0 0 0 0 0 3.3112 6.6097 6.7113 H 0 0 0 0 0 0 1.7372 2.7536 -2.4403 H 0 0 0 0 0 0 0.9711 4.3369 -2.5733 H 0 0 0 0 0 0 3.1125 2.9496 -4.8214 H 0 0 0 0 0 0 1.9473 4.2502 -4.9177 H 0 0 0 0 0 0 5.6398 4.0602 -4.3822 H 0 0 0 0 0 0 5.3314 3.4006 -5.9750 H 0 0 0 0 0 0 7.2857 4.9182 -6.0361 H 0 0 0 0 0 0 6.3649 6.2018 -5.3045 H 0 0 0 0 0 0 5.9117 4.9859 -8.0821 H 0 0 0 0 0 0 4.0355 6.5660 -8.3266 H 0 0 0 0 0 0 4.3216 7.2412 -6.7481 H 0 0 0 0 0 0 3.3698 4.3928 -7.3450 H 0 0 0 0 0 0 2.4426 5.6949 -6.6241 H 0 0 0 0 0 0 7.3965 5.9586 -9.5320 H 0 0 0 0 0 0 8.0372 7.5653 -9.2646 H 0 0 0 0 0 0 2.9964 5.9096 -2.0546 H 0 0 0 0 0 0 3.9245 4.8607 -5.3521 N 0 3 0 0 0 0 3.9361 5.6945 -4.7649 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 18 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 1 0 0 0 17 44 1 0 0 0 17 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 1 0 0 0 20 22 1 0 0 0 20 31 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 28 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 58 1 0 0 0 27 59 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03422554 > 20_R_31_19_22_21 > 5.47789 > 8.4932e-05 > 1 > 20_R_31_19_22_21 > 20_R_31_19_22_21 > ZINC03422554-317 $$$$ ZINC03422557 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 1.2039 3.3836 1.6168 C 0 0 0 0 0 0 0.2262 2.5891 0.9608 O 0 0 0 0 0 0 0.4999 1.2548 0.7603 C 0 0 0 0 0 0 -0.5448 0.4612 0.2472 C 0 0 0 0 0 0 -0.3581 -0.9141 0.0099 C 0 0 0 0 0 0 0.8891 -1.5148 0.2763 C 0 0 0 0 0 0 1.9403 -0.7280 0.7900 C 0 0 0 0 0 0 1.7503 0.6467 1.0325 C 0 0 0 0 0 0 1.1040 -2.9991 0.0107 C 0 0 0 0 0 0 1.2801 -3.7677 1.3126 C 0 0 0 0 0 0 2.5592 -4.1737 1.7501 C 0 0 0 0 0 0 2.7106 -4.8737 2.9636 C 0 0 0 0 0 0 1.5803 -5.1754 3.7628 C 0 0 0 0 0 0 0.3082 -4.7606 3.3231 C 0 0 0 0 0 0 0.1558 -4.0606 2.1112 C 0 0 0 0 0 0 1.6334 -5.8539 4.9599 O 0 0 0 0 0 0 2.9030 -6.2672 5.4434 C 0 0 0 0 0 0 2.1980 -3.2223 -0.8771 O 0 0 0 0 0 0 1.9699 -2.7762 -2.2046 C 0 0 0 0 0 0 3.2425 -3.1179 -2.9855 C 0 0 2 0 0 0 4.1099 -2.7269 -2.4500 H 0 0 0 0 0 0 3.2273 -2.6139 -4.4382 C 0 0 0 0 0 0 3.9024 -3.5559 -6.6400 C 0 0 0 0 0 0 4.9146 -4.4857 -7.3276 C 0 0 0 0 0 0 6.3612 -3.9644 -7.2013 C 0 0 0 0 0 0 6.6789 -3.6870 -5.7171 C 0 0 0 0 0 0 5.6317 -2.7708 -5.0658 C 0 0 0 0 0 0 7.3383 -5.0060 -7.7554 C 0 0 0 0 0 0 7.3957 -6.1171 -7.2490 O 0 0 0 0 0 0 8.1091 -4.6772 -8.7824 N 0 0 0 0 0 0 3.3327 -4.5271 -3.0546 O 0 0 0 0 0 0 1.4498 2.9829 2.6013 H 0 0 0 0 0 0 2.1143 3.4666 1.0220 H 0 0 0 0 0 0 0.8118 4.3905 1.7602 H 0 0 0 0 0 0 -1.5036 0.9164 0.0438 H 0 0 0 0 0 0 -1.1794 -1.5017 -0.3734 H 0 0 0 0 0 0 2.8946 -1.1847 1.0082 H 0 0 0 0 0 0 2.5776 1.2134 1.4316 H 0 0 0 0 0 0 0.2064 -3.4055 -0.4601 H 0 0 0 0 0 0 3.4331 -3.9464 1.1587 H 0 0 0 0 0 0 3.7051 -5.1671 3.2625 H 0 0 0 0 0 0 -0.5592 -4.9808 3.9287 H 0 0 0 0 0 0 -0.8298 -3.7455 1.8008 H 0 0 0 0 0 0 3.3832 -6.9657 4.7569 H 0 0 0 0 0 0 3.5620 -5.4146 5.6131 H 0 0 0 0 0 0 2.7751 -6.7789 6.3973 H 0 0 0 0 0 0 1.0925 -3.2603 -2.6381 H 0 0 0 0 0 0 1.8004 -1.6985 -2.2246 H 0 0 0 0 0 0 2.2435 -2.8260 -4.8614 H 0 0 0 0 0 0 3.3602 -1.5319 -4.4913 H 0 0 0 0 0 0 2.9100 -4.0058 -6.7076 H 0 0 0 0 0 0 3.8525 -2.5989 -7.1627 H 0 0 0 0 0 0 4.6536 -4.5994 -8.3815 H 0 0 0 0 0 0 4.8364 -5.4861 -6.8949 H 0 0 0 0 0 0 6.4596 -3.0374 -7.7687 H 0 0 0 0 0 0 7.6692 -3.2360 -5.6296 H 0 0 0 0 0 0 6.7318 -4.6261 -5.1609 H 0 0 0 0 0 0 5.6736 -1.7765 -5.5144 H 0 0 0 0 0 0 5.8769 -2.6494 -4.0097 H 0 0 0 0 0 0 8.0789 -3.7692 -9.2162 H 0 0 0 0 0 0 8.7426 -5.3861 -9.1253 H 0 0 0 0 0 0 3.1160 -4.8548 -2.1830 H 0 0 0 0 0 0 4.2650 -3.3343 -5.2167 N 0 3 0 0 0 0 4.2551 -4.2425 -4.7526 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 18 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 1 0 0 0 17 44 1 0 0 0 17 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 1 0 0 0 20 22 1 0 0 0 20 31 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 28 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 58 1 0 0 0 27 59 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03422557 > 20_S_31_19_22_21 > 5.4779 > 9.52978e-05 > 1 > 20_S_31_19_22_21 > 20_S_31_19_22_21 > ZINC03422557-318 $$$$ ZINC03426727 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.5639 3.7242 -1.1035 C 0 0 0 0 0 0 0.5438 3.0777 -0.2608 C 0 0 1 0 0 0 1.4263 3.7173 -0.3193 H 0 0 0 0 0 0 0.1234 2.9179 1.2093 C 0 0 0 0 0 0 -0.7446 1.7963 1.3082 O 0 0 0 0 0 0 -1.1775 1.5610 2.6388 C 0 0 0 0 0 0 0.8576 1.7642 -0.8255 N 0 0 1 0 0 0 2.4395 1.1083 -0.6946 S 0 0 0 0 0 0 2.4491 -0.1229 -1.4955 O 0 0 0 0 0 0 3.3907 2.1967 -0.9645 O 0 0 0 0 0 0 2.5522 0.6459 1.0313 C 0 0 0 0 0 0 3.4729 1.2919 1.8782 C 0 0 0 0 0 0 3.5101 0.9605 3.2473 C 0 0 0 0 0 0 2.6211 -0.0028 3.7717 C 0 0 0 0 0 0 1.7236 -0.6714 2.9039 C 0 0 0 0 0 0 1.6884 -0.3440 1.5345 C 0 0 0 0 0 0 2.7015 -0.2779 5.1590 N 0 0 0 0 0 0 1.7500 -0.7382 5.9871 C 0 0 0 0 0 0 0.5932 -0.9749 5.6455 O 0 0 0 0 0 0 2.1491 -0.9262 7.4589 C 0 0 1 0 0 0 1.2218 -1.1575 7.9845 H 0 0 0 0 0 0 3.0931 -2.1337 7.6698 C 0 0 0 0 0 0 3.3339 -2.4877 9.1274 C 0 0 0 0 0 0 4.5415 -2.1188 9.7568 C 0 0 0 0 0 0 4.7604 -2.4398 11.1104 C 0 0 0 0 0 0 3.7738 -3.1319 11.8391 C 0 0 0 0 0 0 2.5681 -3.5035 11.2131 C 0 0 0 0 0 0 2.3482 -3.1826 9.8595 C 0 0 0 0 0 0 2.6456 0.3084 8.0855 N 0 0 0 0 0 0 3.8215 0.8978 7.8664 C 0 0 0 0 0 0 4.6045 0.5656 6.9877 O 0 0 0 0 0 0 4.0757 1.9101 8.6712 N 0 0 0 0 0 0 -0.8043 4.7225 -0.7375 H 0 0 0 0 0 0 -0.2566 3.8217 -2.1454 H 0 0 0 0 0 0 -1.4796 3.1324 -1.0790 H 0 0 0 0 0 0 0.9988 2.7685 1.8413 H 0 0 0 0 0 0 -0.3703 3.8229 1.5676 H 0 0 0 0 0 0 -0.3345 1.3828 3.3080 H 0 0 0 0 0 0 -1.7526 2.4051 3.0211 H 0 0 0 0 0 0 -1.8170 0.6787 2.6665 H 0 0 0 0 0 0 0.1642 1.0721 -0.5417 H 0 0 0 0 0 0 4.1368 2.0431 1.4756 H 0 0 0 0 0 0 4.2153 1.4623 3.8955 H 0 0 0 0 0 0 1.0517 -1.4332 3.2718 H 0 0 0 0 0 0 0.9954 -0.8369 0.8688 H 0 0 0 0 0 0 3.5671 -0.0124 5.6310 H 0 0 0 0 0 0 2.6652 -3.0123 7.1835 H 0 0 0 0 0 0 4.0511 -1.9752 7.1728 H 0 0 0 0 0 0 5.3032 -1.5870 9.2035 H 0 0 0 0 0 0 5.6872 -2.1576 11.5886 H 0 0 0 0 0 0 3.9433 -3.3811 12.8766 H 0 0 0 0 0 0 1.8127 -4.0380 11.7709 H 0 0 0 0 0 0 1.4212 -3.4732 9.3859 H 0 0 0 0 0 0 2.0482 0.6761 8.8052 H 0 0 0 0 0 0 3.4602 2.1899 9.4145 H 0 0 0 0 0 0 4.9596 2.3746 8.5306 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 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 38 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 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 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 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 22 1 0 0 0 20 29 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 51 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 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03426727 > 2_S_7_4_1_3 > 20_R_29_18_22_21 > -97.2783 > 8.09986e-05 > 1 > 2_S_7_4_1_3 > 7_S_8_2_41 > 20_R_29_18_22_21 > 2_S_7_4_1_3 > 7_S_8_2_41 > 20_R_29_18_22_21 > ZINC03426727-319 $$$$ ZINC03426730 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -1.6839 0.5123 2.6696 C 0 0 0 0 0 0 -1.3127 1.9974 2.7767 C 0 0 2 0 0 0 -0.2494 2.0692 3.0130 H 0 0 0 0 0 0 -2.1194 2.7280 3.8600 C 0 0 0 0 0 0 -3.4541 2.8647 3.3903 O 0 0 0 0 0 0 -4.2749 3.5858 4.2932 C 0 0 0 0 0 0 -1.5741 2.6530 1.4979 N 0 0 2 0 0 0 -0.5125 3.8949 0.9837 S 0 0 0 0 0 0 -0.1888 4.7124 2.1620 O 0 0 0 0 0 0 -1.1132 4.4948 -0.2147 O 0 0 0 0 0 0 0.9470 2.9779 0.4978 C 0 0 0 0 0 0 2.2009 3.2992 1.0496 C 0 0 0 0 0 0 3.3386 2.5530 0.6819 C 0 0 0 0 0 0 3.2212 1.4767 -0.2335 C 0 0 0 0 0 0 1.9564 1.1698 -0.7818 C 0 0 0 0 0 0 0.8186 1.9145 -0.4140 C 0 0 0 0 0 0 4.3130 0.6806 -0.6678 N 0 0 0 0 0 0 5.5661 0.5800 -0.1941 C 0 0 0 0 0 0 5.9990 1.2084 0.7682 O 0 0 0 0 0 0 6.5068 -0.3948 -0.9225 C 0 0 1 0 0 0 7.5141 -0.0822 -0.6441 H 0 0 0 0 0 0 6.3388 -1.8500 -0.4258 C 0 0 0 0 0 0 7.3978 -2.8108 -0.9394 C 0 0 0 0 0 0 7.0951 -3.7074 -1.9858 C 0 0 0 0 0 0 8.0801 -4.5915 -2.4668 C 0 0 0 0 0 0 9.3704 -4.5837 -1.9024 C 0 0 0 0 0 0 9.6750 -3.6915 -0.8561 C 0 0 0 0 0 0 8.6906 -2.8067 -0.3748 C 0 0 0 0 0 0 6.4688 -0.2827 -2.3899 N 0 0 0 0 0 0 5.4937 -0.6969 -3.1996 C 0 0 0 0 0 0 4.4004 -1.0852 -2.8131 O 0 0 0 0 0 0 5.7887 -0.6253 -4.4820 N 0 0 0 0 0 0 -1.1044 0.0171 1.8899 H 0 0 0 0 0 0 -1.4884 -0.0086 3.6072 H 0 0 0 0 0 0 -2.7409 0.3830 2.4339 H 0 0 0 0 0 0 -2.0928 2.1753 4.8006 H 0 0 0 0 0 0 -1.6909 3.7127 4.0532 H 0 0 0 0 0 0 -4.3315 3.0864 5.2613 H 0 0 0 0 0 0 -3.9011 4.5997 4.4431 H 0 0 0 0 0 0 -5.2861 3.6575 3.8925 H 0 0 0 0 0 0 -2.5214 3.0350 1.5318 H 0 0 0 0 0 0 2.2852 4.1170 1.7504 H 0 0 0 0 0 0 4.2886 2.8309 1.1127 H 0 0 0 0 0 0 1.8498 0.3567 -1.4867 H 0 0 0 0 0 0 -0.1541 1.6819 -0.8225 H 0 0 0 0 0 0 4.1229 0.0421 -1.4408 H 0 0 0 0 0 0 6.3834 -1.8634 0.6648 H 0 0 0 0 0 0 5.3483 -2.2348 -0.6718 H 0 0 0 0 0 0 6.1067 -3.7182 -2.4241 H 0 0 0 0 0 0 7.8443 -5.2778 -3.2672 H 0 0 0 0 0 0 10.1251 -5.2641 -2.2695 H 0 0 0 0 0 0 10.6637 -3.6877 -0.4204 H 0 0 0 0 0 0 8.9314 -2.1263 0.4298 H 0 0 0 0 0 0 7.3184 0.0645 -2.7994 H 0 0 0 0 0 0 6.6839 -0.3237 -4.8246 H 0 0 0 0 0 0 5.0672 -0.9262 -5.1189 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 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 38 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 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 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 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 22 1 0 0 0 20 29 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 51 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 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03426730 > 2_R_7_4_1_3 > 20_R_29_18_22_21 > -96.064 > 8.76855e-05 > 1 > 2_R_7_4_1_3 > 7_R_8_2_41 > 20_R_29_18_22_21 > 2_R_7_4_1_3 > 7_R_8_2_41 > 20_R_29_18_22_21 > ZINC03426730-320 $$$$ ZINC03426733 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 1.8827 1.9956 -1.6783 C 0 0 0 0 0 0 1.5481 1.8803 -0.1826 C 0 0 1 0 0 0 2.0458 0.9957 0.2183 H 0 0 0 0 0 0 2.0252 3.1029 0.6119 C 0 0 0 0 0 0 1.3234 4.2467 0.1465 O 0 0 0 0 0 0 1.6710 5.4236 0.8548 C 0 0 0 0 0 0 0.1051 1.7349 0.0127 N 0 0 2 0 0 0 -0.6180 0.1828 0.0471 S 0 0 0 0 0 0 -2.0707 0.3941 0.0840 O 0 0 0 0 0 0 0.0061 -0.6175 -1.0164 O 0 0 0 0 0 0 -0.0843 -0.4614 1.6309 C 0 0 0 0 0 0 0.4575 -1.7571 1.7163 C 0 0 0 0 0 0 0.9051 -2.2443 2.9604 C 0 0 0 0 0 0 0.8261 -1.4371 4.1167 C 0 0 0 0 0 0 0.2737 -0.1354 4.0190 C 0 0 0 0 0 0 -0.1760 0.3516 2.7757 C 0 0 0 0 0 0 1.2906 -2.0101 5.3288 N 0 0 0 0 0 0 1.5861 -1.4364 6.5070 C 0 0 0 0 0 0 1.4983 -0.2325 6.7347 O 0 0 0 0 0 0 2.0675 -2.3674 7.6329 C 0 0 2 0 0 0 1.8973 -1.8115 8.5557 H 0 0 0 0 0 0 3.5874 -2.6429 7.5522 C 0 0 0 0 0 0 4.1567 -3.3601 8.7646 C 0 0 0 0 0 0 4.3855 -2.6518 9.9630 C 0 0 0 0 0 0 4.9055 -3.3180 11.0897 C 0 0 0 0 0 0 5.1992 -4.6938 11.0220 C 0 0 0 0 0 0 4.9737 -5.4032 9.8265 C 0 0 0 0 0 0 4.4542 -4.7377 8.6994 C 0 0 0 0 0 0 1.2706 -3.5966 7.7801 N 0 0 0 0 0 0 1.2751 -4.6555 6.9698 C 0 0 0 0 0 0 1.8279 -4.6815 5.8794 O 0 0 0 0 0 0 0.5957 -5.6885 7.4260 N 0 0 0 0 0 0 1.3990 2.8615 -2.1315 H 0 0 0 0 0 0 2.9569 2.1043 -1.8289 H 0 0 0 0 0 0 1.5656 1.1106 -2.2303 H 0 0 0 0 0 0 1.8366 2.9524 1.6767 H 0 0 0 0 0 0 3.1008 3.2403 0.4883 H 0 0 0 0 0 0 1.4330 5.3311 1.9154 H 0 0 0 0 0 0 2.7336 5.6478 0.7522 H 0 0 0 0 0 0 1.1095 6.2694 0.4579 H 0 0 0 0 0 0 -0.4432 2.3978 -0.5323 H 0 0 0 0 0 0 0.5263 -2.3680 0.8278 H 0 0 0 0 0 0 1.3163 -3.2427 3.0192 H 0 0 0 0 0 0 0.1781 0.5060 4.8821 H 0 0 0 0 0 0 -0.5937 1.3443 2.6905 H 0 0 0 0 0 0 1.4863 -3.0115 5.3075 H 0 0 0 0 0 0 3.8355 -3.2019 6.6489 H 0 0 0 0 0 0 4.1185 -1.6945 7.4514 H 0 0 0 0 0 0 4.1645 -1.5955 10.0220 H 0 0 0 0 0 0 5.0818 -2.7726 12.0055 H 0 0 0 0 0 0 5.6007 -5.2038 11.8857 H 0 0 0 0 0 0 5.2019 -6.4579 9.7725 H 0 0 0 0 0 0 4.2829 -5.2886 7.7848 H 0 0 0 0 0 0 0.7493 -3.6503 8.6377 H 0 0 0 0 0 0 0.1454 -5.6978 8.3243 H 0 0 0 0 0 0 0.5765 -6.5023 6.8309 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 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 38 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 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 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 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 22 1 0 0 0 20 29 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 51 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 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03426733 > 2_S_7_4_1_3 > 20_S_29_18_22_21 > -92.2712 > 7.23456e-05 > 1 > 2_S_7_4_1_3 > 7_R_8_2_41 > 20_S_29_18_22_21 > 2_S_7_4_1_3 > 7_R_8_2_41 > 20_S_29_18_22_21 > ZINC03426733-321 $$$$ ZINC03426735 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 0.4150 3.4951 1.5990 C 0 0 0 0 0 0 -1.0677 3.8867 1.7129 C 0 0 2 0 0 0 -1.3005 4.6199 0.9383 H 0 0 0 0 0 0 -1.3811 4.4983 3.0837 C 0 0 0 0 0 0 -1.2326 3.4790 4.0641 O 0 0 0 0 0 0 -1.5249 3.9385 5.3725 C 0 0 0 0 0 0 -1.9501 2.7322 1.5415 N 0 0 1 0 0 0 -2.1557 1.9218 0.0442 S 0 0 0 0 0 0 -2.0950 2.9385 -1.0162 O 0 0 0 0 0 0 -3.3308 1.0545 0.1997 O 0 0 0 0 0 0 -0.7117 0.8666 -0.0623 C 0 0 0 0 0 0 0.1340 0.9438 -1.1844 C 0 0 0 0 0 0 1.2833 0.1314 -1.2476 C 0 0 0 0 0 0 1.5958 -0.7522 -0.1912 C 0 0 0 0 0 0 0.7308 -0.8283 0.9293 C 0 0 0 0 0 0 -0.4195 -0.0170 0.9931 C 0 0 0 0 0 0 2.7680 -1.5376 -0.3436 N 0 0 0 0 0 0 3.4397 -2.2881 0.5454 C 0 0 0 0 0 0 3.1209 -2.4228 1.7238 O 0 0 0 0 0 0 4.6903 -3.0209 0.0307 C 0 0 2 0 0 0 4.8718 -3.8184 0.7523 H 0 0 0 0 0 0 5.9441 -2.1152 0.0427 C 0 0 0 0 0 0 7.2461 -2.8485 -0.2317 C 0 0 0 0 0 0 7.8454 -3.6289 0.7793 C 0 0 0 0 0 0 9.0480 -4.3156 0.5227 C 0 0 0 0 0 0 9.6559 -4.2239 -0.7444 C 0 0 0 0 0 0 9.0611 -3.4440 -1.7551 C 0 0 0 0 0 0 7.8588 -2.7568 -1.4993 C 0 0 0 0 0 0 4.4956 -3.7117 -1.2547 N 0 0 0 0 0 0 4.3903 -3.1483 -2.4587 C 0 0 0 0 0 0 4.2715 -1.9455 -2.6444 O 0 0 0 0 0 0 4.3911 -4.0061 -3.4591 N 0 0 0 0 0 0 0.6712 3.1803 0.5884 H 0 0 0 0 0 0 1.0578 4.3430 1.8364 H 0 0 0 0 0 0 0.6728 2.6877 2.2855 H 0 0 0 0 0 0 -0.7144 5.3366 3.2929 H 0 0 0 0 0 0 -2.4025 4.8837 3.0962 H 0 0 0 0 0 0 -0.8574 4.7502 5.6648 H 0 0 0 0 0 0 -2.5555 4.2881 5.4476 H 0 0 0 0 0 0 -1.3945 3.1238 6.0849 H 0 0 0 0 0 0 -2.0268 2.1345 2.3633 H 0 0 0 0 0 0 -0.1026 1.6268 -1.9875 H 0 0 0 0 0 0 1.9276 0.1954 -2.1138 H 0 0 0 0 0 0 0.9222 -1.5039 1.7491 H 0 0 0 0 0 0 -1.0822 -0.0714 1.8438 H 0 0 0 0 0 0 3.2138 -1.5056 -1.2610 H 0 0 0 0 0 0 5.8361 -1.2894 -0.6618 H 0 0 0 0 0 0 6.0337 -1.6406 1.0217 H 0 0 0 0 0 0 7.3859 -3.7026 1.7548 H 0 0 0 0 0 0 9.5060 -4.9107 1.2996 H 0 0 0 0 0 0 10.5799 -4.7486 -0.9398 H 0 0 0 0 0 0 9.5284 -3.3702 -2.7264 H 0 0 0 0 0 0 7.4072 -2.1604 -2.2799 H 0 0 0 0 0 0 4.5419 -4.7140 -1.1957 H 0 0 0 0 0 0 4.5021 -4.9970 -3.3342 H 0 0 0 0 0 0 4.3066 -3.6087 -4.3820 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 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 38 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 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 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 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 22 1 0 0 0 20 29 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 51 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 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03426735 > 2_R_7_4_1_3 > 20_S_29_18_22_21 > -93.5334 > 5.03832e-05 > 1 > 2_R_7_4_1_3 > 7_S_8_2_41 > 20_S_29_18_22_21 > 2_R_7_4_1_3 > 7_S_8_2_41 > 20_S_29_18_22_21 > ZINC03426735-322 $$$$ ZINC03427467 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 2.6811 0.3742 4.1729 C 0 0 0 0 0 0 4.0518 0.9922 4.3917 C 0 0 0 0 0 0 5.1126 0.1691 4.8259 C 0 0 0 0 0 0 6.3957 0.7084 5.0304 C 0 0 0 0 0 0 6.6243 2.0773 4.8049 C 0 0 0 0 0 0 5.5721 2.9058 4.3725 C 0 0 0 0 0 0 4.2800 2.3705 4.1524 C 0 0 0 0 0 0 3.1820 3.1749 3.7433 N 0 0 0 0 0 0 3.1818 4.3105 3.0232 C 0 0 0 0 0 0 4.1938 4.8684 2.6044 O 0 0 0 0 0 0 1.8081 4.9273 2.7180 C 0 0 0 0 0 0 1.0806 4.1342 1.7783 O 0 0 0 0 0 0 0.3980 3.0471 2.1687 C 0 0 0 0 0 0 0.3396 2.6263 3.3272 O 0 0 0 0 0 0 -0.2652 2.3564 0.9743 C 0 0 1 0 0 0 -0.7067 3.1349 0.3492 H 0 0 0 0 0 0 0.7489 1.5639 0.1234 C 0 0 0 0 0 0 0.1614 1.0116 -1.1906 C 0 0 0 0 0 0 1.2187 0.3373 -2.0622 C 0 0 0 0 0 0 2.1970 -0.2072 -1.5669 O 0 0 0 0 0 0 1.0484 0.3694 -3.3769 N 0 0 0 0 0 0 -1.3295 1.4880 1.4618 N 0 0 0 0 0 0 -2.5492 1.3923 0.9280 C 0 0 0 0 0 0 -2.8663 1.9457 -0.1223 O 0 0 0 0 0 0 -3.5053 0.4934 1.6580 C 0 0 0 0 0 0 -3.4758 0.3846 3.0694 C 0 0 0 0 0 0 -4.3923 -0.4530 3.7371 C 0 0 0 0 0 0 -5.3493 -1.1794 3.0045 C 0 0 0 0 0 0 -5.3952 -1.0648 1.6030 C 0 0 0 0 0 0 -4.4803 -0.2277 0.9333 C 0 0 0 0 0 0 -6.2275 -1.9827 3.6484 F 0 0 0 0 0 0 2.3574 0.5236 3.1425 H 0 0 0 0 0 0 2.6932 -0.6991 4.3639 H 0 0 0 0 0 0 1.9467 0.8243 4.8411 H 0 0 0 0 0 0 4.9499 -0.8842 5.0027 H 0 0 0 0 0 0 7.2043 0.0723 5.3608 H 0 0 0 0 0 0 7.6073 2.4959 4.9642 H 0 0 0 0 0 0 5.7768 3.9551 4.2202 H 0 0 0 0 0 0 2.2639 2.7941 3.9323 H 0 0 0 0 0 0 1.9548 5.9169 2.2842 H 0 0 0 0 0 0 1.2481 5.0780 3.6430 H 0 0 0 0 0 0 1.1673 0.7458 0.7126 H 0 0 0 0 0 0 1.5932 2.2116 -0.1221 H 0 0 0 0 0 0 -0.6140 0.2753 -0.9799 H 0 0 0 0 0 0 -0.3129 1.8205 -1.7476 H 0 0 0 0 0 0 0.2432 0.8158 -3.7849 H 0 0 0 0 0 0 1.7520 -0.0715 -3.9483 H 0 0 0 0 0 0 -1.1511 1.0052 2.3287 H 0 0 0 0 0 0 -2.7628 0.9485 3.6533 H 0 0 0 0 0 0 -4.3702 -0.5374 4.8136 H 0 0 0 0 0 0 -6.1364 -1.6177 1.0450 H 0 0 0 0 0 0 -4.5262 -0.1379 -0.1433 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 38 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 12 1 0 0 0 11 40 1 0 0 0 11 41 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 17 1 0 0 0 15 22 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 20 2 0 0 0 19 21 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 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 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03427467 > 15_R_22_13_17_16 > -62.4815 > 0.000106093 > 1 > 15_R_22_13_17_16 > 15_R_22_13_17_16 > ZINC03427467-323 $$$$ ZINC03427469 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.8784 -8.9451 -0.6716 C 0 0 0 0 0 0 5.2559 -9.9254 0.4277 C 0 0 0 0 0 0 5.3811 -11.2937 0.1072 C 0 0 0 0 0 0 5.7288 -12.2291 1.0982 C 0 0 0 0 0 0 5.9502 -11.7997 2.4184 C 0 0 0 0 0 0 5.8272 -10.4369 2.7479 C 0 0 0 0 0 0 5.4854 -9.4849 1.7560 C 0 0 0 0 0 0 5.3326 -8.0966 2.0261 N 0 0 0 0 0 0 5.6670 -7.3662 3.1058 C 0 0 0 0 0 0 6.2035 -7.8115 4.1172 O 0 0 0 0 0 0 5.3658 -5.8661 3.0265 C 0 0 0 0 0 0 4.4539 -5.6063 1.9621 O 0 0 0 0 0 0 4.1774 -4.3444 1.6191 C 0 0 0 0 0 0 4.6604 -3.3408 2.1452 O 0 0 0 0 0 0 3.1895 -4.3053 0.4468 C 0 0 2 0 0 0 2.3170 -4.8884 0.7473 H 0 0 0 0 0 0 3.7654 -4.9298 -0.8440 C 0 0 0 0 0 0 2.7103 -5.1884 -1.9382 C 0 0 0 0 0 0 3.2592 -6.0002 -3.1108 C 0 0 0 0 0 0 4.2027 -6.7685 -2.9687 O 0 0 0 0 0 0 2.6832 -5.8394 -4.2941 N 0 0 0 0 0 0 2.7636 -2.9288 0.2293 N 0 0 0 0 0 0 1.5199 -2.5368 -0.0551 C 0 0 0 0 0 0 0.6130 -3.3234 -0.3176 O 0 0 0 0 0 0 1.3067 -1.0512 -0.1112 C 0 0 0 0 0 0 0.3476 -0.5145 -0.9990 C 0 0 0 0 0 0 0.1235 0.8759 -1.0545 C 0 0 0 0 0 0 0.8494 1.7405 -0.2149 C 0 0 0 0 0 0 1.7951 1.2146 0.6847 C 0 0 0 0 0 0 2.0212 -0.1757 0.7420 C 0 0 0 0 0 0 0.6350 3.0754 -0.2684 F 0 0 0 0 0 0 5.6399 -8.1723 -0.7799 H 0 0 0 0 0 0 4.7810 -9.4425 -1.6370 H 0 0 0 0 0 0 3.9238 -8.4669 -0.4515 H 0 0 0 0 0 0 5.2113 -11.6348 -0.9039 H 0 0 0 0 0 0 5.8236 -13.2756 0.8463 H 0 0 0 0 0 0 6.2134 -12.5154 3.1835 H 0 0 0 0 0 0 5.9956 -10.1520 3.7749 H 0 0 0 0 0 0 4.9291 -7.5536 1.2793 H 0 0 0 0 0 0 6.3073 -5.3347 2.8744 H 0 0 0 0 0 0 4.9432 -5.5315 3.9755 H 0 0 0 0 0 0 4.5646 -4.3028 -1.2422 H 0 0 0 0 0 0 4.2373 -5.8801 -0.5910 H 0 0 0 0 0 0 1.8657 -5.7351 -1.5170 H 0 0 0 0 0 0 2.3195 -4.2406 -2.3084 H 0 0 0 0 0 0 1.9023 -5.2134 -4.4082 H 0 0 0 0 0 0 3.0462 -6.3718 -5.0693 H 0 0 0 0 0 0 3.4436 -2.2183 0.4561 H 0 0 0 0 0 0 -0.2207 -1.1738 -1.6404 H 0 0 0 0 0 0 -0.6080 1.2828 -1.7370 H 0 0 0 0 0 0 2.3408 1.8829 1.3346 H 0 0 0 0 0 0 2.7375 -0.5586 1.4549 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 38 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 12 1 0 0 0 11 40 1 0 0 0 11 41 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 17 1 0 0 0 15 22 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 20 2 0 0 0 19 21 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 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 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03427469 > 15_S_22_13_17_16 > -62.1692 > 9.24722e-05 > 1 > 15_S_22_13_17_16 > 15_S_22_13_17_16 > ZINC03427469-324 $$$$ ZINC03436650 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.7637 -0.5574 -0.6460 C 0 0 0 0 0 0 3.6179 -0.3646 0.4552 C 0 0 0 0 0 0 3.1382 -0.6336 1.7487 C 0 0 0 0 0 0 0.9982 -1.2762 0.8926 C 0 0 0 0 0 0 1.4456 -1.0146 -0.4260 C 0 0 0 0 0 0 -0.2596 -1.7147 1.1801 N 0 0 0 0 0 0 -1.4386 -1.1950 0.4723 C 0 0 0 0 0 0 -2.5813 -2.2276 0.3376 C 0 0 0 0 0 0 -1.7099 -3.4539 2.2886 C 0 0 0 0 0 0 -0.5664 -2.4247 2.4304 C 0 0 0 0 0 0 -4.1134 -3.7145 1.6468 C 0 0 0 0 0 0 -5.0989 -3.0523 2.6037 C 0 0 0 0 0 0 -4.7379 -2.0017 3.1345 O 0 0 0 0 0 0 -6.2861 -3.6248 2.8223 N 0 0 0 0 0 0 -7.2846 -3.0538 3.7241 C 0 0 0 0 0 0 -8.5631 -3.9047 3.7724 C 0 0 0 0 0 0 -9.5895 -3.3020 4.7111 C 0 0 0 0 0 0 -9.6052 -3.6712 6.0746 C 0 0 0 0 0 0 -10.5368 -3.0840 6.9541 C 0 0 0 0 0 0 -11.4479 -2.1275 6.4689 C 0 0 0 0 0 0 -11.4503 -1.7657 5.1081 C 0 0 0 0 0 0 -10.5188 -2.3534 4.2287 C 0 0 0 0 0 0 -12.6070 -1.3711 7.6036 S 0 0 0 0 0 0 -11.8609 -0.7168 8.6852 O 0 0 0 0 0 0 -13.6186 -0.6496 6.8216 O 0 0 0 0 0 0 -13.3983 -2.7092 8.2885 N 0 0 0 0 0 0 3.1211 -0.3576 -1.6481 H 0 0 0 0 0 0 4.6335 -0.0115 0.3086 H 0 0 0 0 0 0 3.7364 -0.5025 2.6453 H 0 0 0 0 0 0 0.8192 -1.1698 -1.2924 H 0 0 0 0 0 0 -1.7980 -0.3241 1.0245 H 0 0 0 0 0 0 -1.1805 -0.8208 -0.5183 H 0 0 0 0 0 0 -2.3024 -3.0036 -0.3782 H 0 0 0 0 0 0 -3.4695 -1.7350 -0.0642 H 0 0 0 0 0 0 -1.3707 -4.3093 1.7005 H 0 0 0 0 0 0 -1.9768 -3.8388 3.2753 H 0 0 0 0 0 0 0.3214 -2.9463 2.7940 H 0 0 0 0 0 0 -0.8220 -1.6857 3.1926 H 0 0 0 0 0 0 -4.5674 -3.7864 0.6566 H 0 0 0 0 0 0 -3.8956 -4.7296 1.9842 H 0 0 0 0 0 0 -6.5376 -4.4889 2.3610 H 0 0 0 0 0 0 -6.8625 -2.9676 4.7277 H 0 0 0 0 0 0 -7.5308 -2.0397 3.4015 H 0 0 0 0 0 0 -9.0047 -3.9924 2.7784 H 0 0 0 0 0 0 -8.3374 -4.9200 4.1025 H 0 0 0 0 0 0 -8.9036 -4.3979 6.4586 H 0 0 0 0 0 0 -10.5584 -3.3478 8.0023 H 0 0 0 0 0 0 -12.1606 -1.0329 4.7514 H 0 0 0 0 0 0 -10.5219 -2.0637 3.1876 H 0 0 0 0 0 0 -14.0830 -3.0586 7.6216 H 0 0 0 0 0 0 -13.8651 -2.3973 9.1382 H 0 0 0 0 0 0 1.8672 -1.0742 1.9131 N 0 3 0 0 0 0 1.5736 -1.2325 2.8789 H 0 0 0 0 0 0 -2.9019 -2.8560 1.6414 N 0 3 0 0 0 0 -3.2473 -2.1199 2.2653 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 52 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 52 2 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 37 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 11 54 1 0 0 0 12 13 2 0 0 0 12 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 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 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 52 1 54 1 M END > ZINC03436650 > 59.3194 > 7.88872e-05 > 1 > ZINC03436650-325 $$$$ ZINC03438219 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0775 -0.4230 -1.2124 C 0 0 0 0 0 0 -1.8952 0.5202 -1.3124 C 0 0 0 0 0 0 -0.6049 0.2135 -1.4672 C 0 0 0 0 0 0 0.1525 1.4656 -1.4728 C 0 0 0 0 0 0 1.3736 1.6124 -1.5519 O 0 0 0 0 0 0 -0.7717 2.4471 -1.3529 N 0 0 0 0 0 0 -2.0459 1.8801 -1.2430 N 0 0 0 0 0 0 -2.8921 2.5427 -0.2523 C 0 0 0 0 0 0 -0.5640 3.8454 -1.5452 C 0 0 0 0 0 0 -1.4809 4.5973 -2.3153 C 0 0 0 0 0 0 -1.2969 5.9825 -2.4924 C 0 0 0 0 0 0 -0.1961 6.6287 -1.8984 C 0 0 0 0 0 0 0.7207 5.8886 -1.1279 C 0 0 0 0 0 0 0.5373 4.5033 -0.9506 C 0 0 0 0 0 0 -0.0660 -1.0698 -1.5225 N 0 0 0 0 0 0 1.0230 -1.5076 -2.1868 C 0 0 0 0 0 0 1.5391 -0.8486 -3.3243 C 0 0 0 0 0 0 2.6801 -1.3431 -3.9836 C 0 0 0 0 0 0 3.3192 -2.5184 -3.5271 C 0 0 0 0 0 0 2.7819 -3.1961 -2.4111 C 0 0 0 0 0 0 1.6408 -2.6973 -1.7519 C 0 0 0 0 0 0 4.5284 -3.0485 -4.1806 C 0 0 0 0 0 0 5.0774 -2.4404 -5.1783 N 0 0 0 0 0 0 6.1775 -3.1953 -5.5217 N 0 0 0 0 0 0 6.9848 -2.7924 -6.5247 C 0 0 0 0 0 0 7.2539 -1.2732 -7.9349 H 0 0 0 0 0 0 8.0543 -3.5085 -6.8760 N 0 0 0 0 0 0 -3.0523 -1.1410 -2.0324 H 0 0 0 0 0 0 -3.0462 -0.9722 -0.2714 H 0 0 0 0 0 0 -4.0247 0.1135 -1.2697 H 0 0 0 0 0 0 -3.5334 3.2798 -0.7356 H 0 0 0 0 0 0 -3.5360 1.8297 0.2625 H 0 0 0 0 0 0 -2.2999 3.0534 0.5087 H 0 0 0 0 0 0 -2.3261 4.1111 -2.7805 H 0 0 0 0 0 0 -2.0004 6.5495 -3.0849 H 0 0 0 0 0 0 -0.0549 7.6918 -2.0336 H 0 0 0 0 0 0 1.5656 6.3829 -0.6706 H 0 0 0 0 0 0 1.2467 3.9480 -0.3536 H 0 0 0 0 0 0 -0.6056 -1.7756 -1.0462 H 0 0 0 0 0 0 1.0692 0.0485 -3.6992 H 0 0 0 0 0 0 3.0539 -0.7991 -4.8379 H 0 0 0 0 0 0 3.2419 -4.0999 -2.0388 H 0 0 0 0 0 0 1.2552 -3.2255 -0.8918 H 0 0 0 0 0 0 4.9273 -3.9784 -3.7649 H 0 0 0 0 0 0 6.3533 -4.0404 -4.9940 H 0 0 0 0 0 0 8.2964 -4.3718 -6.4082 H 0 0 0 0 0 0 8.6655 -3.2140 -7.6249 H 0 0 0 0 0 0 6.7133 -1.6607 -7.1770 N 0 3 0 0 0 0 5.8905 -1.1564 -6.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 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 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 27 1 0 0 0 25 48 2 0 0 0 26 48 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03438219 > 39.3067 > 7.92633e-05 > 1 > ZINC03438219-326 $$$$ ZINC03438910 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8268 -4.4316 0.0483 C 0 0 0 0 0 0 0.4973 -2.9631 -0.1305 C 0 0 0 0 0 0 1.5045 -2.0566 -0.5124 C 0 0 0 0 0 0 1.2060 -0.6905 -0.6701 C 0 0 0 0 0 0 -0.1094 -0.2138 -0.4499 C 0 0 0 0 0 0 -1.1194 -1.1268 -0.0746 C 0 0 0 0 0 0 -0.8137 -2.4987 0.0932 C 0 0 0 0 0 0 -2.4028 -0.5604 0.1332 N 0 0 0 0 0 0 -3.6026 -1.1527 0.2354 C 0 0 0 0 0 0 -3.8040 -2.3663 0.2156 O 0 0 0 0 0 0 -4.8367 -0.2594 0.4184 C 0 0 1 0 0 0 -4.8150 0.1124 1.4447 H 0 0 0 0 0 0 -4.7817 0.8551 -0.5780 C 0 0 0 0 0 0 -4.6640 0.6303 -1.9751 C 0 0 0 0 0 0 -4.6406 1.6999 -2.8894 C 0 0 0 0 0 0 -4.7409 3.0227 -2.4277 C 0 0 0 0 0 0 -4.8616 3.2705 -1.0503 C 0 0 0 0 0 0 -4.8829 2.1973 -0.1401 C 0 0 0 0 0 0 -7.2944 -0.5280 0.7545 C 0 0 0 0 0 0 -8.4457 -1.4488 0.4050 C 0 0 0 0 0 0 -9.1639 -1.2573 -0.7976 C 0 0 0 0 0 0 -10.2156 -2.1321 -1.1382 C 0 0 0 0 0 0 -10.5465 -3.1969 -0.2794 C 0 0 0 0 0 0 -9.8456 -3.3859 0.9273 C 0 0 0 0 0 0 -8.7937 -2.5118 1.2699 C 0 0 0 0 0 0 -11.8696 -4.3117 -0.7381 S 0 0 0 0 0 0 -11.5371 -4.9406 -2.0214 O 0 0 0 0 0 0 -12.2290 -5.1069 0.4421 O 0 0 0 0 0 0 -13.1725 -3.2603 -1.0227 N 0 0 0 0 0 0 -0.4848 1.1097 -0.5783 O 0 0 0 0 0 0 0.5013 2.0468 -0.9907 C 0 0 0 0 0 0 1.1219 -4.6295 1.0791 H 0 0 0 0 0 0 -0.0335 -5.0581 -0.1892 H 0 0 0 0 0 0 1.6474 -4.7303 -0.6051 H 0 0 0 0 0 0 2.5141 -2.4041 -0.6820 H 0 0 0 0 0 0 2.0090 -0.0299 -0.9592 H 0 0 0 0 0 0 -1.5627 -3.2124 0.3991 H 0 0 0 0 0 0 -2.3845 0.4513 0.0864 H 0 0 0 0 0 0 -4.5672 -0.3703 -2.3751 H 0 0 0 0 0 0 -4.5368 1.5096 -3.9495 H 0 0 0 0 0 0 -4.7180 3.8465 -3.1286 H 0 0 0 0 0 0 -4.9326 4.2896 -0.6940 H 0 0 0 0 0 0 -4.9716 2.4292 0.9128 H 0 0 0 0 0 0 -7.2222 -0.4152 1.8377 H 0 0 0 0 0 0 -7.4809 0.4647 0.3398 H 0 0 0 0 0 0 -8.9262 -0.4441 -1.4704 H 0 0 0 0 0 0 -10.7743 -2.0053 -2.0559 H 0 0 0 0 0 0 -10.1189 -4.2059 1.5779 H 0 0 0 0 0 0 -8.2685 -2.6733 2.2017 H 0 0 0 0 0 0 -13.5881 -3.0060 -0.1291 H 0 0 0 0 0 0 -13.8555 -3.7547 -1.5949 H 0 0 0 0 0 0 0.0511 3.0369 -1.0619 H 0 0 0 0 0 0 1.3190 2.1087 -0.2712 H 0 0 0 0 0 0 0.9033 1.7975 -1.9738 H 0 0 0 0 0 0 -6.0418 -1.0811 0.2120 N 0 3 0 0 0 0 -5.8249 -1.9794 0.6293 H 0 0 0 0 0 0 -6.1323 -1.2442 -0.7789 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 30 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 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 13 1 0 0 0 11 55 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 19 44 1 0 0 0 19 45 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 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 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 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03438910 > 11_R_55_9_13_12 > -32.299 > 6.80246e-05 > 1 > 11_R_55_9_13_12 > 11_R_55_9_13_12 > ZINC03438910-327 $$$$ ZINC03438914 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6469 -3.7777 0.2435 C 0 0 0 0 0 0 -0.6549 -2.6335 0.3026 C 0 0 0 0 0 0 0.6750 -2.8736 0.6972 C 0 0 0 0 0 0 1.6009 -1.8153 0.7497 C 0 0 0 0 0 0 1.2045 -0.4981 0.4122 C 0 0 0 0 0 0 -0.1332 -0.2582 0.0283 C 0 0 0 0 0 0 -1.0599 -1.3266 -0.0329 C 0 0 0 0 0 0 -0.4386 1.0878 -0.2977 N 0 0 0 0 0 0 -1.6267 1.6929 -0.4498 C 0 0 0 0 0 0 -2.7239 1.1410 -0.3769 O 0 0 0 0 0 0 -1.6381 3.1941 -0.7673 C 0 0 2 0 0 0 -1.3288 3.3048 -1.8084 H 0 0 0 0 0 0 -0.7043 3.8954 0.1677 C 0 0 0 0 0 0 -0.8115 3.7925 1.5799 C 0 0 0 0 0 0 0.0671 4.4855 2.4333 C 0 0 0 0 0 0 1.0723 5.3049 1.8936 C 0 0 0 0 0 0 1.1964 5.4255 0.4996 C 0 0 0 0 0 0 0.3162 4.7289 -0.3494 C 0 0 0 0 0 0 -3.3108 4.9791 -1.2586 C 0 0 0 0 0 0 -4.7333 5.3916 -0.9401 C 0 0 0 0 0 0 -5.7987 4.9674 -1.7673 C 0 0 0 0 0 0 -7.1249 5.3271 -1.4512 C 0 0 0 0 0 0 -7.3839 6.1084 -0.3087 C 0 0 0 0 0 0 -6.3272 6.5467 0.5112 C 0 0 0 0 0 0 -5.0007 6.1879 0.1972 C 0 0 0 0 0 0 -9.0643 6.5541 0.1174 S 0 0 0 0 0 0 -9.9216 6.2685 -1.0393 O 0 0 0 0 0 0 -9.3700 6.0307 1.4536 O 0 0 0 0 0 0 -8.9877 8.2453 0.2516 N 0 0 0 0 0 0 2.0504 0.5942 0.4328 O 0 0 0 0 0 0 3.3941 0.3906 0.8494 C 0 0 0 0 0 0 -2.1672 -3.8757 1.1967 H 0 0 0 0 0 0 -2.3896 -3.6128 -0.5378 H 0 0 0 0 0 0 -1.1433 -4.7215 0.0309 H 0 0 0 0 0 0 0.9934 -3.8732 0.9590 H 0 0 0 0 0 0 2.6112 -2.0450 1.0519 H 0 0 0 0 0 0 -2.0829 -1.1724 -0.3388 H 0 0 0 0 0 0 0.3878 1.6736 -0.3076 H 0 0 0 0 0 0 -1.5594 3.1605 2.0401 H 0 0 0 0 0 0 -0.0216 4.3842 3.5069 H 0 0 0 0 0 0 1.7519 5.8344 2.5480 H 0 0 0 0 0 0 1.9745 6.0515 0.0836 H 0 0 0 0 0 0 0.4473 4.8434 -1.4171 H 0 0 0 0 0 0 -2.6199 5.7509 -0.9131 H 0 0 0 0 0 0 -3.1804 4.8914 -2.3387 H 0 0 0 0 0 0 -5.6208 4.3679 -2.6499 H 0 0 0 0 0 0 -7.9495 5.0053 -2.0732 H 0 0 0 0 0 0 -6.5530 7.1515 1.3794 H 0 0 0 0 0 0 -4.2025 6.5362 0.8391 H 0 0 0 0 0 0 -9.0316 8.6492 -0.6816 H 0 0 0 0 0 0 -9.7887 8.5531 0.8010 H 0 0 0 0 0 0 3.9192 -0.2955 0.1833 H 0 0 0 0 0 0 3.9268 1.3414 0.8277 H 0 0 0 0 0 0 3.4427 0.0105 1.8709 H 0 0 0 0 0 0 -3.0131 3.6955 -0.6005 N 0 3 0 0 0 0 -3.1951 3.7600 0.3892 H 0 0 0 0 0 0 -3.6099 2.9547 -0.9515 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 30 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 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 13 1 0 0 0 11 55 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 19 44 1 0 0 0 19 45 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 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 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 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03438914 > 11_S_55_9_13_12 > -32.2912 > 0.000117091 > 1 > 11_S_55_9_13_12 > 11_S_55_9_13_12 > ZINC03438914-328 $$$$ ZINC03439248 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.7945 -2.0108 2.5779 C 0 0 0 0 0 0 -0.6404 -1.6106 3.5096 C 0 0 0 0 0 0 -0.3763 -0.0939 3.5476 C 0 0 1 0 0 0 -1.2826 0.3971 3.9104 H 0 0 0 0 0 0 0.7733 0.2558 4.5043 C 0 0 0 0 0 0 -0.0807 0.3945 2.2052 N 0 0 0 0 0 0 -0.3588 1.6188 1.7371 C 0 0 0 0 0 0 -0.8753 2.4938 2.4265 O 0 0 0 0 0 0 0.0022 1.9097 0.2815 C 0 0 0 0 0 0 0.2238 0.4202 -0.7521 S 0 0 0 0 0 0 0.5721 1.2095 -2.2889 C 0 0 0 0 0 0 0.7458 2.5180 -2.4834 N 0 0 0 0 0 0 0.9827 2.6726 -3.8461 N 0 0 0 0 0 0 0.9521 1.4462 -4.3849 C 0 0 0 0 0 0 0.6898 0.5299 -3.4358 N 0 0 0 0 0 0 0.5299 -0.8673 -3.5997 N 0 0 0 0 0 0 1.1298 1.1929 -5.8110 C 0 0 0 0 0 0 0.1946 1.7509 -6.7013 C 0 0 0 0 0 0 0.3235 1.5155 -8.0798 C 0 0 0 0 0 0 1.3260 0.7630 -8.5742 N 0 0 0 0 0 0 2.2422 0.2331 -7.7426 C 0 0 0 0 0 0 2.1944 0.4203 -6.3366 C 0 0 0 0 0 0 3.1995 -0.1461 -5.5141 C 0 0 0 0 0 0 4.2376 -0.9084 -6.0807 C 0 0 0 0 0 0 4.2820 -1.1067 -7.4712 C 0 0 0 0 0 0 3.2886 -0.5358 -8.2876 C 0 0 0 0 0 0 -0.6303 2.0671 -9.0684 C 0 0 0 0 0 0 -1.9877 2.2791 -8.7317 C 0 0 0 0 0 0 -2.8958 2.8158 -9.6656 C 0 0 0 0 0 0 -2.4595 3.1542 -10.9610 C 0 0 0 0 0 0 -1.1125 2.9467 -11.3148 C 0 0 0 0 0 0 -0.2109 2.4094 -10.3754 C 0 0 0 0 0 0 -3.4329 3.7289 -11.9691 C 0 0 0 0 0 0 -1.5790 -1.7676 1.5373 H 0 0 0 0 0 0 -1.9819 -3.0834 2.6319 H 0 0 0 0 0 0 -2.7168 -1.4993 2.8552 H 0 0 0 0 0 0 0.2651 -2.1403 3.2102 H 0 0 0 0 0 0 -0.8702 -1.9565 4.5186 H 0 0 0 0 0 0 0.5586 -0.0875 5.5167 H 0 0 0 0 0 0 1.7123 -0.2002 4.1896 H 0 0 0 0 0 0 0.9263 1.3348 4.5545 H 0 0 0 0 0 0 0.3172 -0.2550 1.5428 H 0 0 0 0 0 0 0.9185 2.5008 0.2697 H 0 0 0 0 0 0 -0.7838 2.5309 -0.1499 H 0 0 0 0 0 0 0.3814 -1.2528 -2.6765 H 0 0 0 0 0 0 -0.3205 -1.0112 -4.1257 H 0 0 0 0 0 0 -0.6000 2.3752 -6.3185 H 0 0 0 0 0 0 3.1928 -0.0040 -4.4440 H 0 0 0 0 0 0 5.0026 -1.3398 -5.4486 H 0 0 0 0 0 0 5.0775 -1.6905 -7.9124 H 0 0 0 0 0 0 3.3199 -0.6788 -9.3567 H 0 0 0 0 0 0 -2.3462 2.0179 -7.7479 H 0 0 0 0 0 0 -3.9282 2.9636 -9.3827 H 0 0 0 0 0 0 -0.7623 3.1969 -12.3059 H 0 0 0 0 0 0 0.8206 2.2572 -10.6588 H 0 0 0 0 0 0 -3.8965 2.9266 -12.5436 H 0 0 0 0 0 0 -4.2205 4.2957 -11.4716 H 0 0 0 0 0 0 -2.9244 4.3990 -12.6628 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 6 1 0 0 0 5 39 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 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 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 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 27 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 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 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 33 1 0 0 0 31 32 1 0 0 0 31 54 1 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 M END > ZINC03439248 > 3_R_6_2_5_4 > -23.5549 > 8.09809e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03439248-329 $$$$ ZINC03440357 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.3794 4.3475 0.2200 C 0 0 0 0 0 0 1.1843 3.5875 0.1106 O 0 0 0 0 0 0 1.2839 2.2149 0.0759 C 0 0 0 0 0 0 0.0764 1.4918 0.0299 C 0 0 0 0 0 0 0.0765 0.0849 -0.0089 C 0 0 0 0 0 0 1.2969 -0.6213 -0.0062 C 0 0 0 0 0 0 2.5123 0.0928 0.0421 C 0 0 0 0 0 0 2.5074 1.5009 0.0830 C 0 0 0 0 0 0 1.2997 -2.1344 -0.0651 C 0 0 0 0 0 0 1.2385 -2.6351 -1.5169 C 0 0 0 0 0 0 1.1756 -4.6762 -2.9522 C 0 0 0 0 0 0 1.2199 -6.1937 -2.8379 C 0 0 0 0 0 0 1.3160 -6.6822 -1.7154 O 0 0 0 0 0 0 1.1532 -6.9231 -3.9557 N 0 0 0 0 0 0 1.1885 -8.3835 -3.9531 C 0 0 0 0 0 0 1.0855 -8.9523 -5.3765 C 0 0 0 0 0 0 1.1213 -10.4680 -5.3760 C 0 0 0 0 0 0 2.3560 -11.1471 -5.4752 C 0 0 0 0 0 0 2.3907 -12.5558 -5.4532 C 0 0 0 0 0 0 1.1912 -13.2815 -5.3284 C 0 0 0 0 0 0 -0.0449 -12.6132 -5.2393 C 0 0 0 0 0 0 -0.0789 -11.2043 -5.2617 C 0 0 0 0 0 0 1.2512 -15.0703 -5.2964 S 0 0 0 0 0 0 2.0929 -15.5067 -4.1758 O 0 0 0 0 0 0 -0.1111 -15.5865 -5.4804 O 0 0 0 0 0 0 2.0963 -15.4477 -6.7212 N 0 0 0 0 0 0 2.9268 4.1021 1.1312 H 0 0 0 0 0 0 3.0281 4.1975 -0.6439 H 0 0 0 0 0 0 2.1288 5.4075 0.2627 H 0 0 0 0 0 0 -0.8604 2.0311 0.0302 H 0 0 0 0 0 0 -0.8702 -0.4352 -0.0352 H 0 0 0 0 0 0 3.4609 -0.4245 0.0542 H 0 0 0 0 0 0 3.4563 2.0146 0.1219 H 0 0 0 0 0 0 2.1961 -2.5038 0.4366 H 0 0 0 0 0 0 0.4496 -2.5051 0.5107 H 0 0 0 0 0 0 0.3399 -2.2487 -2.0017 H 0 0 0 0 0 0 2.0918 -2.2461 -2.0758 H 0 0 0 0 0 0 0.2553 -4.3700 -3.4523 H 0 0 0 0 0 0 2.0220 -4.3300 -3.5477 H 0 0 0 0 0 0 1.0757 -6.4708 -4.8558 H 0 0 0 0 0 0 2.1139 -8.7247 -3.4842 H 0 0 0 0 0 0 0.3689 -8.7669 -3.3414 H 0 0 0 0 0 0 0.1612 -8.6229 -5.8537 H 0 0 0 0 0 0 1.9033 -8.5814 -5.9963 H 0 0 0 0 0 0 3.2821 -10.5971 -5.5634 H 0 0 0 0 0 0 3.3268 -13.0917 -5.5228 H 0 0 0 0 0 0 -0.9570 -13.1858 -5.1475 H 0 0 0 0 0 0 -1.0306 -10.6977 -5.1855 H 0 0 0 0 0 0 1.4622 -15.3459 -7.5103 H 0 0 0 0 0 0 2.4182 -16.4108 -6.6488 H 0 0 0 0 0 0 1.2365 -4.1098 -1.5886 N 0 3 0 0 0 0 0.4549 -4.5019 -1.0796 H 0 0 0 0 0 0 2.0639 -4.5015 -1.1567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 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 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 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 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 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 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03440357 > -31.0227 > 0.000123563 > 1 > ZINC03440357-330 $$$$ ZINC03444046 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.3244 -0.6381 -0.7418 C 0 0 0 0 0 0 3.0078 -1.0775 -0.4421 O 0 0 0 0 0 0 2.0102 -0.1305 -0.3335 C 0 0 0 0 0 0 2.2222 1.2592 -0.5057 C 0 0 0 0 0 0 1.1541 2.1659 -0.3795 C 0 0 0 0 0 0 -0.1450 1.7033 -0.0790 C 0 0 0 0 0 0 -0.3575 0.3196 0.0929 C 0 0 0 0 0 0 0.7124 -0.6015 -0.0326 C 0 0 0 0 0 0 0.5721 -1.9639 0.1227 O 0 0 0 0 0 0 -0.7170 -2.4934 0.4244 C 0 0 0 0 0 0 -0.6119 -4.0150 0.5438 C 0 0 0 0 0 0 -1.5946 -4.7009 0.7973 O 0 0 0 0 0 0 0.5858 -4.5586 0.3616 N 0 0 0 0 0 0 -1.2804 2.6295 0.0588 C 0 0 0 0 0 0 -1.1472 3.8986 -0.0913 N 0 0 0 0 0 0 -2.2547 4.6641 0.0568 N 0 0 0 0 0 0 -2.2687 6.0019 -0.0695 C 0 0 0 0 0 0 -1.2527 6.6640 -0.2883 O 0 0 0 0 0 0 -3.5766 6.6754 0.1334 C 0 0 0 0 0 0 -3.9105 7.9397 0.5650 C 0 0 0 0 0 0 -5.3166 8.1811 0.5743 C 0 0 0 0 0 0 -6.0548 7.1088 0.1410 C 0 0 0 0 0 0 -5.0154 5.7736 -0.2978 S 0 0 0 0 0 0 -7.5069 6.9932 0.0033 C 0 0 0 0 0 0 -8.2974 8.1530 -0.1624 C 0 0 0 0 0 0 -9.6975 8.0629 -0.2889 C 0 0 0 0 0 0 -10.3288 6.8064 -0.2471 C 0 0 0 0 0 0 -9.5562 5.6430 -0.0775 C 0 0 0 0 0 0 -8.1561 5.7373 0.0478 C 0 0 0 0 0 0 -3.0240 8.9442 0.9777 N 0 0 0 0 0 0 4.3667 -0.1342 -1.7084 H 0 0 0 0 0 0 4.7085 0.0283 0.0318 H 0 0 0 0 0 0 4.9886 -1.5008 -0.7917 H 0 0 0 0 0 0 3.1970 1.6600 -0.7361 H 0 0 0 0 0 0 1.3412 3.2225 -0.5153 H 0 0 0 0 0 0 -1.3552 -0.0209 0.3226 H 0 0 0 0 0 0 -1.0903 -2.0938 1.3684 H 0 0 0 0 0 0 -1.4305 -2.2535 -0.3653 H 0 0 0 0 0 0 1.3522 -3.9317 0.1552 H 0 0 0 0 0 0 0.6977 -5.5556 0.4316 H 0 0 0 0 0 0 -2.2574 2.2051 0.2962 H 0 0 0 0 0 0 -3.1119 4.1795 0.2706 H 0 0 0 0 0 0 -5.7359 9.1214 0.9000 H 0 0 0 0 0 0 -7.8315 9.1262 -0.2033 H 0 0 0 0 0 0 -10.2863 8.9593 -0.4191 H 0 0 0 0 0 0 -11.4029 6.7354 -0.3434 H 0 0 0 0 0 0 -10.0372 4.6763 -0.0409 H 0 0 0 0 0 0 -7.5876 4.8305 0.1870 H 0 0 0 0 0 0 -2.0469 8.7904 0.7486 H 0 0 0 0 0 0 -3.3164 9.9089 0.9464 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 1 0 0 0 16 42 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 30 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 46 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 M END > ZINC03444046 > 19.4703 > 7.71921e-05 > 1 > ZINC03444046-331 $$$$ ZINC03444529 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5017 4.4671 -0.1060 C 0 0 0 0 0 0 -3.1761 3.7360 -0.1554 C 0 0 0 0 0 0 -2.2703 3.8355 0.9190 C 0 0 0 0 0 0 -1.0373 3.1574 0.8693 C 0 0 0 0 0 0 -0.6905 2.3784 -0.2550 C 0 0 0 0 0 0 -1.6069 2.2762 -1.3293 C 0 0 0 0 0 0 -2.8399 2.9547 -1.2787 C 0 0 0 0 0 0 0.5668 1.7181 -0.2189 N 0 0 0 0 0 0 1.2615 1.1289 -1.2072 C 0 0 0 0 0 0 0.9179 1.0695 -2.3852 O 0 0 0 0 0 0 2.6014 0.5330 -0.7849 C 0 0 0 0 0 0 3.6076 1.5926 -0.6240 N 0 0 0 0 0 0 4.3600 1.9782 -1.8227 C 0 0 0 0 0 0 3.8549 2.1137 0.5995 C 0 0 0 0 0 0 3.1507 1.8266 1.5705 O 0 0 0 0 0 0 5.0086 3.1121 0.7631 C 0 0 0 0 0 0 5.3115 3.6501 2.4783 S 0 0 0 0 0 0 6.6681 4.7333 2.1829 C 0 0 0 0 0 0 7.2092 5.0105 0.9952 N 0 0 0 0 0 0 8.2306 5.9194 1.2471 N 0 0 0 0 0 0 8.2510 6.1296 2.5726 C 0 0 0 0 0 0 7.2830 5.4036 3.1651 N 0 0 0 0 0 0 6.9277 5.3707 4.5349 N 0 0 0 0 0 0 9.1940 7.0427 3.2224 C 0 0 0 0 0 0 9.5446 8.2532 2.5841 C 0 0 0 0 0 0 10.4457 9.1483 3.1938 C 0 0 0 0 0 0 11.0060 8.8380 4.4475 C 0 0 0 0 0 0 10.6673 7.6313 5.0889 C 0 0 0 0 0 0 9.7661 6.7368 4.4782 C 0 0 0 0 0 0 -4.8459 4.5825 0.9221 H 0 0 0 0 0 0 -4.4007 5.4582 -0.5488 H 0 0 0 0 0 0 -5.2677 3.9207 -0.6571 H 0 0 0 0 0 0 -2.5160 4.4316 1.7858 H 0 0 0 0 0 0 -0.3569 3.2458 1.7041 H 0 0 0 0 0 0 -1.3908 1.6789 -2.2020 H 0 0 0 0 0 0 -3.5255 2.8687 -2.1092 H 0 0 0 0 0 0 1.0466 1.7356 0.6723 H 0 0 0 0 0 0 2.4724 -0.0660 0.1188 H 0 0 0 0 0 0 2.9269 -0.1740 -1.5490 H 0 0 0 0 0 0 4.3499 3.0594 -1.9671 H 0 0 0 0 0 0 5.3964 1.6445 -1.7580 H 0 0 0 0 0 0 3.9305 1.5400 -2.7251 H 0 0 0 0 0 0 5.9238 2.6605 0.3799 H 0 0 0 0 0 0 4.7954 3.9944 0.1593 H 0 0 0 0 0 0 6.4464 6.2360 4.7347 H 0 0 0 0 0 0 6.2521 4.6242 4.6372 H 0 0 0 0 0 0 9.1201 8.4947 1.6195 H 0 0 0 0 0 0 10.7083 10.0715 2.6973 H 0 0 0 0 0 0 11.6988 9.5234 4.9147 H 0 0 0 0 0 0 11.1017 7.3893 6.0483 H 0 0 0 0 0 0 9.5228 5.8091 4.9752 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 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 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 14 1 0 0 0 13 40 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 17 1 0 0 0 16 43 1 0 0 0 16 44 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 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 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 M END > ZINC03444529 > 13.7961 > 9.4948e-05 > 1 > ZINC03444529-332 $$$$ ZINC03446996 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 3.7862 3.4987 -1.0729 C 0 0 0 0 0 0 3.2950 3.6909 0.3712 C 0 0 1 0 0 0 4.0277 3.2375 1.0433 H 0 0 0 0 0 0 3.1857 5.1689 0.7186 C 0 0 0 0 0 0 2.1772 5.9700 0.1340 C 0 0 0 0 0 0 2.0776 7.3369 0.4628 C 0 0 0 0 0 0 2.9849 7.9013 1.3786 C 0 0 0 0 0 0 3.9979 7.1158 1.9607 C 0 0 0 0 0 0 4.0969 5.7491 1.6292 C 0 0 0 0 0 0 2.8531 9.6421 1.7751 S 0 0 0 0 0 0 1.4999 9.9299 2.2666 O 0 0 0 0 0 0 4.0455 10.0474 2.5303 O 0 0 0 0 0 0 2.9864 10.3849 0.2528 N 0 0 0 0 0 0 2.0146 3.0250 0.5775 N 0 0 0 0 0 0 1.8583 1.7169 0.8141 C 0 0 0 0 0 0 2.7999 0.9294 0.8443 O 0 0 0 0 0 0 0.4340 1.2203 1.0579 C 0 0 0 0 0 0 0.0885 0.0067 0.1782 C 0 0 0 0 0 0 -1.3329 -0.5098 0.4204 C 0 0 0 0 0 0 -1.5704 -1.5941 -0.4642 O 0 0 0 0 0 0 -2.7977 -2.2185 -0.4210 C 0 0 0 0 0 0 -3.8474 -1.8616 0.4605 C 0 0 0 0 0 0 -5.0725 -2.5581 0.4345 C 0 0 0 0 0 0 -5.2757 -3.6254 -0.4720 C 0 0 0 0 0 0 -4.2266 -3.9779 -1.3495 C 0 0 0 0 0 0 -3.0033 -3.2810 -1.3214 C 0 0 0 0 0 0 -6.5584 -4.3848 -0.5284 C 0 0 0 0 0 0 -6.7663 -5.3096 -1.3120 O 0 0 0 0 0 0 -7.6649 -3.9853 0.4416 C 0 0 0 0 0 0 4.7528 3.9808 -1.2210 H 0 0 0 0 0 0 3.9121 2.4412 -1.3085 H 0 0 0 0 0 0 3.0899 3.9202 -1.7979 H 0 0 0 0 0 0 1.4832 5.5429 -0.5755 H 0 0 0 0 0 0 1.3134 7.9616 0.0227 H 0 0 0 0 0 0 4.6902 7.5638 2.6592 H 0 0 0 0 0 0 4.8738 5.1485 2.0813 H 0 0 0 0 0 0 3.9600 10.3478 -0.0401 H 0 0 0 0 0 0 2.6796 11.3505 0.3474 H 0 0 0 0 0 0 1.1979 3.6133 0.6034 H 0 0 0 0 0 0 -0.2805 2.0241 0.8787 H 0 0 0 0 0 0 0.3489 0.9509 2.1111 H 0 0 0 0 0 0 0.2010 0.2728 -0.8737 H 0 0 0 0 0 0 0.7977 -0.8017 0.3647 H 0 0 0 0 0 0 -1.4358 -0.8361 1.4566 H 0 0 0 0 0 0 -2.0542 0.2882 0.2373 H 0 0 0 0 0 0 -3.7378 -1.0556 1.1694 H 0 0 0 0 0 0 -5.8469 -2.2553 1.1230 H 0 0 0 0 0 0 -4.3557 -4.7899 -2.0520 H 0 0 0 0 0 0 -2.2107 -3.5643 -1.9987 H 0 0 0 0 0 0 -7.9634 -2.9514 0.2718 H 0 0 0 0 0 0 -8.5368 -4.6229 0.2969 H 0 0 0 0 0 0 -7.3255 -4.0963 1.4709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 37 1 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 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 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 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03446996 > 2_S_14_4_1_3 > -30.3398 > 7.72661e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03446996-333 $$$$ ZINC03446998 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.7824 2.7352 6.1485 C 0 0 0 0 0 0 -3.4559 2.8515 4.7720 C 0 0 2 0 0 0 -4.2273 2.0806 4.7041 H 0 0 0 0 0 0 -2.4521 2.6111 3.6527 C 0 0 0 0 0 0 -2.4869 1.4009 2.9245 C 0 0 0 0 0 0 -1.5596 1.1680 1.8888 C 0 0 0 0 0 0 -0.5921 2.1446 1.5867 C 0 0 0 0 0 0 -0.5472 3.3545 2.3049 C 0 0 0 0 0 0 -1.4752 3.5855 3.3405 C 0 0 0 0 0 0 0.5689 1.8521 0.2549 S 0 0 0 0 0 0 1.4307 0.7139 0.5963 O 0 0 0 0 0 0 1.1334 3.1416 -0.1639 O 0 0 0 0 0 0 -0.4315 1.3424 -1.0210 N 0 0 0 0 0 0 -4.0952 4.1533 4.6191 N 0 0 0 0 0 0 -5.3096 4.4715 5.0834 C 0 0 0 0 0 0 -6.0054 3.6854 5.7200 O 0 0 0 0 0 0 -5.8203 5.8805 4.7843 C 0 0 0 0 0 0 -6.3549 6.5799 6.0457 C 0 0 0 0 0 0 -6.8778 7.9909 5.7597 C 0 0 0 0 0 0 -7.3071 8.5644 6.9850 O 0 0 0 0 0 0 -7.8200 9.8429 6.9665 C 0 0 0 0 0 0 -7.9621 10.6321 5.7989 C 0 0 0 0 0 0 -8.4986 11.9333 5.8750 C 0 0 0 0 0 0 -8.9044 12.4741 7.1179 C 0 0 0 0 0 0 -8.7608 11.6839 8.2797 C 0 0 0 0 0 0 -8.2250 10.3840 8.2014 C 0 0 0 0 0 0 -9.4760 13.8469 7.2371 C 0 0 0 0 0 0 -9.8295 14.3451 8.3043 O 0 0 0 0 0 0 -9.6259 14.6682 5.9612 C 0 0 0 0 0 0 -3.5076 2.8610 6.9535 H 0 0 0 0 0 0 -2.3248 1.7536 6.2746 H 0 0 0 0 0 0 -2.0022 3.4846 6.2823 H 0 0 0 0 0 0 -3.2246 0.6455 3.1561 H 0 0 0 0 0 0 -1.5773 0.2460 1.3254 H 0 0 0 0 0 0 0.2033 4.0930 2.0613 H 0 0 0 0 0 0 -1.4240 4.5075 3.9013 H 0 0 0 0 0 0 0.1574 0.9025 -1.7248 H 0 0 0 0 0 0 -0.9036 2.1566 -1.4070 H 0 0 0 0 0 0 -3.5978 4.8419 4.0791 H 0 0 0 0 0 0 -5.0276 6.4800 4.3360 H 0 0 0 0 0 0 -6.6141 5.7987 4.0412 H 0 0 0 0 0 0 -7.1567 5.9864 6.4884 H 0 0 0 0 0 0 -5.5662 6.6334 6.7974 H 0 0 0 0 0 0 -6.0856 8.5982 5.3188 H 0 0 0 0 0 0 -7.7077 7.9412 5.0529 H 0 0 0 0 0 0 -7.6672 10.2615 4.8294 H 0 0 0 0 0 0 -8.5907 12.5021 4.9620 H 0 0 0 0 0 0 -9.0634 12.0731 9.2423 H 0 0 0 0 0 0 -8.1229 9.7926 9.0997 H 0 0 0 0 0 0 -10.2829 14.1589 5.2570 H 0 0 0 0 0 0 -10.0584 15.6415 6.1921 H 0 0 0 0 0 0 -8.6539 14.8262 5.4952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 37 1 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 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 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 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03446998 > 2_R_14_4_1_3 > -30.1406 > 0.00013233 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03446998-334 $$$$ ZINC03448264 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.2460 3.4811 -0.7260 C 0 0 0 0 0 0 1.1466 2.5295 -1.2407 C 0 0 0 0 0 0 0.7619 1.1780 -1.3414 C 0 0 0 0 0 0 -0.5211 0.7641 -0.9204 C 0 0 0 0 0 0 -1.4262 1.7302 -0.4190 C 0 0 0 0 0 0 -1.0411 3.0820 -0.3185 C 0 0 0 0 0 0 -0.9164 -0.6790 -1.0489 C 0 0 0 0 0 0 -0.4350 -1.4053 -1.9158 O 0 0 0 0 0 0 -1.7648 -1.1315 -0.1264 N 0 0 0 0 0 0 -2.2431 -2.5019 -0.0675 C 0 0 0 0 0 0 -3.2686 -2.6352 1.0545 C 0 0 0 0 0 0 -3.5851 -1.6769 1.7621 O 0 0 0 0 0 0 -3.7555 -3.8747 1.1610 O 0 0 0 0 0 0 -4.7293 -4.1535 2.1654 C 0 0 0 0 0 0 -5.1572 -5.6230 2.0981 C 0 0 0 0 0 0 -6.0461 -6.0375 2.8371 O 0 0 0 0 0 0 -4.5321 -6.4154 1.2161 N 0 0 0 0 0 0 -4.7939 -7.8395 1.0381 C 0 0 0 0 0 0 -6.0789 -8.0896 0.2305 C 0 0 0 0 0 0 -6.3375 -9.5695 0.0224 C 0 0 0 0 0 0 -5.9199 -10.2041 -1.1681 C 0 0 0 0 0 0 -6.1562 -11.5811 -1.3532 C 0 0 0 0 0 0 -6.8051 -12.3193 -0.3455 C 0 0 0 0 0 0 -7.2281 -11.6936 0.8430 C 0 0 0 0 0 0 -6.9920 -10.3163 1.0265 C 0 0 0 0 0 0 -7.1121 -14.0641 -0.6039 S 0 0 0 0 0 0 -5.8449 -14.7467 -0.8932 O 0 0 0 0 0 0 -8.0198 -14.5465 0.4450 O 0 0 0 0 0 0 -8.0120 -14.0776 -2.0450 N 0 0 0 0 0 0 0.5402 4.5181 -0.6509 H 0 0 0 0 0 0 2.1319 2.8352 -1.5622 H 0 0 0 0 0 0 1.4551 0.4521 -1.7441 H 0 0 0 0 0 0 -2.4244 1.4479 -0.1170 H 0 0 0 0 0 0 -1.7356 3.8150 0.0663 H 0 0 0 0 0 0 -2.1019 -0.5057 0.5916 H 0 0 0 0 0 0 -2.6993 -2.7780 -1.0188 H 0 0 0 0 0 0 -1.4071 -3.1783 0.1128 H 0 0 0 0 0 0 -4.3251 -3.9509 3.1590 H 0 0 0 0 0 0 -5.6115 -3.5249 2.0301 H 0 0 0 0 0 0 -3.8123 -5.9834 0.6553 H 0 0 0 0 0 0 -3.9408 -8.2874 0.5275 H 0 0 0 0 0 0 -4.8612 -8.3257 2.0137 H 0 0 0 0 0 0 -6.9388 -7.6550 0.7430 H 0 0 0 0 0 0 -6.0192 -7.5938 -0.7392 H 0 0 0 0 0 0 -5.4175 -9.6417 -1.9422 H 0 0 0 0 0 0 -5.8432 -12.0826 -2.2578 H 0 0 0 0 0 0 -7.7275 -12.2723 1.6068 H 0 0 0 0 0 0 -7.3126 -9.8360 1.9408 H 0 0 0 0 0 0 -8.0270 -15.0325 -2.3959 H 0 0 0 0 0 0 -8.9556 -13.7583 -1.8385 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 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 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03448264 > -55.0831 > 6.27777e-05 > 1 > ZINC03448264-335 $$$$ ZINC03449087 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.4608 8.6169 0.4764 C 0 0 0 0 0 0 4.0808 9.6699 1.5314 C 0 0 0 0 0 0 2.6803 10.1192 1.4211 N 0 0 0 0 0 0 1.7546 9.5795 2.4369 C 0 0 0 0 0 0 1.3445 8.1431 2.1136 C 0 0 0 0 0 0 1.5664 7.2576 2.9354 O 0 0 0 0 0 0 0.7917 7.9520 0.9028 N 0 0 0 0 0 0 0.3917 6.7438 0.2741 C 0 0 0 0 0 0 0.2646 6.7611 -1.1293 C 0 0 0 0 0 0 -0.1312 5.6050 -1.8269 C 0 0 0 0 0 0 -0.4285 4.4144 -1.1321 C 0 0 0 0 0 0 -0.3076 4.3964 0.2778 C 0 0 0 0 0 0 0.0937 5.5523 0.9752 C 0 0 0 0 0 0 -0.8011 3.2837 -1.9096 N 0 0 0 0 0 0 -1.4267 2.1565 -1.5294 C 0 0 0 0 0 0 -1.8213 1.9180 -0.3917 O 0 0 0 0 0 0 -1.6654 1.1299 -2.6282 C 0 0 0 0 0 0 2.2313 11.0270 0.5164 C 0 0 0 0 0 0 1.0505 11.3740 0.4818 O 0 0 0 0 0 0 3.1648 11.5959 -0.5616 C 0 0 0 0 0 0 3.0416 10.7756 -1.7171 O 0 0 0 0 0 0 3.8793 10.9860 -2.7919 C 0 0 0 0 0 0 4.6956 12.1413 -2.9051 C 0 0 0 0 0 0 5.5169 12.3362 -4.0307 C 0 0 0 0 0 0 5.5316 11.3848 -5.0639 C 0 0 0 0 0 0 4.7243 10.2372 -4.9653 C 0 0 0 0 0 0 3.8993 10.0206 -3.8370 C 0 0 0 0 0 0 3.0785 8.7914 -3.7820 N 0 3 0 0 0 0 2.6772 8.3275 -4.8455 O 0 0 0 0 0 0 2.8608 8.2665 -2.6945 O 0 5 0 0 0 0 5.4744 8.2530 0.6463 H 0 0 0 0 0 0 3.7982 7.7514 0.5146 H 0 0 0 0 0 0 4.4286 9.0120 -0.5369 H 0 0 0 0 0 0 4.7695 10.5139 1.5034 H 0 0 0 0 0 0 4.2440 9.2250 2.5144 H 0 0 0 0 0 0 0.8494 10.1754 2.5643 H 0 0 0 0 0 0 2.2337 9.5964 3.4165 H 0 0 0 0 0 0 0.7162 8.7842 0.3364 H 0 0 0 0 0 0 0.4842 7.6596 -1.6875 H 0 0 0 0 0 0 -0.2064 5.6484 -2.9034 H 0 0 0 0 0 0 -0.5098 3.5042 0.8508 H 0 0 0 0 0 0 0.1624 5.4997 2.0514 H 0 0 0 0 0 0 -0.6032 3.3535 -2.8941 H 0 0 0 0 0 0 -2.3129 1.5409 -3.4024 H 0 0 0 0 0 0 -0.7217 0.8240 -3.0795 H 0 0 0 0 0 0 -2.1483 0.2423 -2.2181 H 0 0 0 0 0 0 2.8364 12.6095 -0.7958 H 0 0 0 0 0 0 4.1968 11.6625 -0.2227 H 0 0 0 0 0 0 4.7024 12.9067 -2.1444 H 0 0 0 0 0 0 6.1314 13.2225 -4.1046 H 0 0 0 0 0 0 6.1583 11.5347 -5.9319 H 0 0 0 0 0 0 4.7394 9.5079 -5.7627 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 18 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 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 14 1 0 0 0 12 13 1 0 0 0 12 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 2 0 0 0 15 17 1 0 0 0 17 44 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 20 48 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 49 1 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 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03449087 > 17.9999 > 9.18055e-05 > 1 > ZINC03449087-336 $$$$ ZINC03449894 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.9842 3.2873 0.7837 C 0 0 0 0 0 0 -3.5601 2.8671 0.4844 C 0 0 0 0 0 0 -2.5486 3.0515 1.4475 C 0 0 0 0 0 0 -1.2248 2.6632 1.1658 C 0 0 0 0 0 0 -0.8933 2.0939 -0.0822 C 0 0 0 0 0 0 -1.9147 1.9041 -1.0440 C 0 0 0 0 0 0 -3.2384 2.2927 -0.7612 C 0 0 0 0 0 0 0.4624 1.7185 -0.2812 N 0 0 0 0 0 0 1.1130 1.4121 -1.4165 C 0 0 0 0 0 0 0.6259 1.4229 -2.5442 O 0 0 0 0 0 0 2.5896 1.0702 -1.2415 C 0 0 0 0 0 0 3.3889 2.2992 -1.1357 N 0 0 0 0 0 0 3.8302 2.9127 -2.3932 C 0 0 0 0 0 0 3.7429 2.7765 0.0792 C 0 0 0 0 0 0 3.3023 2.2777 1.1173 O 0 0 0 0 0 0 4.6835 3.9854 0.1564 C 0 0 0 0 0 0 5.1189 4.4924 1.8491 S 0 0 0 0 0 0 6.2619 5.8834 1.5166 C 0 0 0 0 0 0 6.5467 6.2712 0.3084 N 0 0 0 0 0 0 7.3913 7.3667 0.1143 C 0 0 0 0 0 0 7.7151 7.7642 -1.1992 C 0 0 0 0 0 0 8.5584 8.8708 -1.4188 C 0 0 0 0 0 0 9.0819 9.5868 -0.3251 C 0 0 0 0 0 0 8.7610 9.1943 0.9889 C 0 0 0 0 0 0 7.9159 8.0845 1.2088 C 0 0 0 0 0 0 7.5548 7.6363 2.5948 C 0 0 0 0 0 0 7.9510 8.2888 3.5654 O 0 0 0 0 0 0 6.7895 6.5125 2.6845 N 0 0 0 0 0 0 6.5515 5.9309 4.0293 C 0 0 0 0 0 0 7.4307 4.6930 4.3035 C 0 0 0 0 0 0 8.7958 5.0308 4.1841 O 0 0 0 0 0 0 -5.1946 3.2215 1.8515 H 0 0 0 0 0 0 -5.1475 4.3165 0.4634 H 0 0 0 0 0 0 -5.6963 2.6477 0.2613 H 0 0 0 0 0 0 -2.7827 3.4913 2.4061 H 0 0 0 0 0 0 -0.4645 2.8126 1.9187 H 0 0 0 0 0 0 -1.7104 1.4570 -2.0050 H 0 0 0 0 0 0 -4.0046 2.1443 -1.5083 H 0 0 0 0 0 0 1.0474 1.7368 0.5436 H 0 0 0 0 0 0 2.7197 0.4042 -0.3862 H 0 0 0 0 0 0 2.9178 0.4890 -2.1042 H 0 0 0 0 0 0 3.5549 3.9674 -2.4367 H 0 0 0 0 0 0 4.9109 2.8277 -2.5136 H 0 0 0 0 0 0 3.3672 2.4349 -3.2582 H 0 0 0 0 0 0 5.6042 3.7511 -0.3782 H 0 0 0 0 0 0 4.2160 4.8340 -0.3430 H 0 0 0 0 0 0 7.3167 7.2213 -2.0440 H 0 0 0 0 0 0 8.8036 9.1705 -2.4272 H 0 0 0 0 0 0 9.7295 10.4356 -0.4920 H 0 0 0 0 0 0 9.1641 9.7423 1.8293 H 0 0 0 0 0 0 6.7442 6.6562 4.8216 H 0 0 0 0 0 0 5.4978 5.6972 4.1781 H 0 0 0 0 0 0 7.2443 4.3300 5.3154 H 0 0 0 0 0 0 7.2068 3.8668 3.6292 H 0 0 0 0 0 0 9.3271 4.3107 4.4913 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 14 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 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 19 2 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 26 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 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03449894 > -9.29656 > 6.81907e-05 > 1 > ZINC03449894-337 $$$$ ZINC03457571 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.5568 -0.6946 4.6140 C 0 0 0 0 0 0 5.3720 -0.4345 3.3416 C 0 0 0 0 0 0 4.5506 -0.6489 2.0624 C 0 0 0 0 0 0 5.3669 -0.3886 0.7860 C 0 0 0 0 0 0 4.5679 -0.5972 -0.4188 N 0 0 0 0 0 0 3.8508 0.4375 -0.9013 C 0 0 0 0 0 0 2.4400 0.3982 -0.8785 C 0 0 0 0 0 0 1.6894 1.4719 -1.3947 C 0 0 0 0 0 0 2.3453 2.5976 -1.9286 C 0 0 0 0 0 0 3.7525 2.6491 -1.9423 C 0 0 0 0 0 0 4.5028 1.5737 -1.4278 C 0 0 0 0 0 0 4.4231 -2.2329 -1.0079 S 0 0 0 0 0 0 5.7301 -2.8704 -0.7855 O 0 0 0 0 0 0 3.1973 -2.7709 -0.3989 O 0 0 0 0 0 0 4.1769 -2.0193 -2.7709 C 0 0 0 0 0 0 5.2948 -1.9074 -3.6182 C 0 0 0 0 0 0 5.1035 -1.7110 -4.9997 C 0 0 0 0 0 0 3.7978 -1.6228 -5.5256 C 0 0 0 0 0 0 2.6685 -1.7335 -4.6754 C 0 0 0 0 0 0 2.8715 -1.9375 -3.2916 C 0 0 0 0 0 0 1.2756 -1.6270 -5.1901 C 0 0 0 0 0 0 0.2816 -1.5815 -4.4666 O 0 0 0 0 0 0 1.2158 -1.6030 -6.5299 O 0 0 0 0 0 0 -0.0483 -1.4641 -7.1730 C 0 0 0 0 0 0 0.1286 -1.5692 -8.6862 C 0 0 0 0 0 0 -0.6579 -0.9623 -9.4102 O 0 0 0 0 0 0 1.1508 -2.3479 -9.0969 N 0 0 0 0 0 0 1.5325 -2.6212 -10.3513 C 0 0 0 0 0 0 1.0235 -2.2113 -11.3841 O 0 0 0 0 0 0 2.5826 -3.4303 -10.4107 N 0 0 0 0 0 0 3.6972 -0.0266 4.6766 H 0 0 0 0 0 0 4.1864 -1.7201 4.6422 H 0 0 0 0 0 0 5.1647 -0.5376 5.5054 H 0 0 0 0 0 0 6.2414 -1.0934 3.3315 H 0 0 0 0 0 0 5.7575 0.5855 3.3638 H 0 0 0 0 0 0 3.6779 0.0054 2.0761 H 0 0 0 0 0 0 4.1674 -1.6705 2.0452 H 0 0 0 0 0 0 6.2411 -1.0397 0.7685 H 0 0 0 0 0 0 5.7614 0.6276 0.8068 H 0 0 0 0 0 0 1.9269 -0.4580 -0.4633 H 0 0 0 0 0 0 0.6099 1.4306 -1.3776 H 0 0 0 0 0 0 1.7690 3.4224 -2.3232 H 0 0 0 0 0 0 4.2575 3.5133 -2.3487 H 0 0 0 0 0 0 5.5818 1.6187 -1.4503 H 0 0 0 0 0 0 6.2890 -1.9684 -3.1988 H 0 0 0 0 0 0 5.9594 -1.6193 -5.6533 H 0 0 0 0 0 0 3.6789 -1.4545 -6.5865 H 0 0 0 0 0 0 2.0321 -2.0206 -2.6148 H 0 0 0 0 0 0 -0.7440 -2.2403 -6.8491 H 0 0 0 0 0 0 -0.4937 -0.4978 -6.9282 H 0 0 0 0 0 0 1.6774 -2.7463 -8.3415 H 0 0 0 0 0 0 3.0482 -3.8181 -9.6100 H 0 0 0 0 0 0 2.8928 -3.6569 -11.3445 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 6 1 0 0 0 5 12 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 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 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 21 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 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 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03457571 > -50.7048 > 7.49183e-05 > 1 > ZINC03457571-338 $$$$ ZINC03457574 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 2.0606 5.6150 2.6581 C 0 0 0 0 0 0 1.9116 4.1126 2.9254 C 0 0 0 0 0 0 1.4514 3.3364 1.6834 C 0 0 0 0 0 0 1.3019 1.8299 1.9506 C 0 0 0 0 0 0 0.8702 1.1087 0.7555 N 0 0 0 0 0 0 -0.4463 1.0645 0.4666 C 0 0 0 0 0 0 -0.9367 1.6731 -0.7088 C 0 0 0 0 0 0 -2.3098 1.6225 -1.0170 C 0 0 0 0 0 0 -3.2032 0.9656 -0.1494 C 0 0 0 0 0 0 -2.7218 0.3625 1.0284 C 0 0 0 0 0 0 -1.3485 0.4144 1.3369 C 0 0 0 0 0 0 2.1181 0.5451 -0.3244 S 0 0 0 0 0 0 2.3574 1.6468 -1.2691 O 0 0 0 0 0 0 3.1950 0.0185 0.5275 O 0 0 0 0 0 0 1.3431 -0.8267 -1.1778 C 0 0 0 0 0 0 1.0036 -0.7115 -2.5389 C 0 0 0 0 0 0 0.3733 -1.7894 -3.1902 C 0 0 0 0 0 0 0.0840 -2.9724 -2.4790 C 0 0 0 0 0 0 0.4234 -3.0913 -1.1072 C 0 0 0 0 0 0 1.0587 -2.0050 -0.4635 C 0 0 0 0 0 0 0.1231 -4.3192 -0.3209 C 0 0 0 0 0 0 0.2873 -4.4046 0.8950 O 0 0 0 0 0 0 -0.3259 -5.3292 -1.0905 O 0 0 0 0 0 0 -0.6747 -6.5959 -0.5237 C 0 0 1 0 0 0 -0.1354 -6.7886 0.4064 H 0 0 0 0 0 0 -2.1889 -6.6163 -0.2411 C 0 0 0 0 0 0 -0.2528 -7.7173 -1.4874 C 0 0 0 0 0 0 -0.7541 -8.8327 -1.3515 O 0 0 0 0 0 0 0.6610 -7.3723 -2.4177 N 0 0 0 0 0 0 1.2063 -8.1379 -3.3711 C 0 0 0 0 0 0 0.9771 -9.3178 -3.5924 O 0 0 0 0 0 0 2.0826 -7.4847 -4.1237 N 0 0 0 0 0 0 2.3903 6.1396 3.5553 H 0 0 0 0 0 0 2.7951 5.8052 1.8747 H 0 0 0 0 0 0 1.1144 6.0569 2.3442 H 0 0 0 0 0 0 1.1998 3.9607 3.7378 H 0 0 0 0 0 0 2.8658 3.7134 3.2722 H 0 0 0 0 0 0 2.1668 3.4906 0.8739 H 0 0 0 0 0 0 0.5006 3.7408 1.3335 H 0 0 0 0 0 0 0.5966 1.6699 2.7661 H 0 0 0 0 0 0 2.2510 1.4266 2.3046 H 0 0 0 0 0 0 -0.2598 2.1880 -1.3762 H 0 0 0 0 0 0 -2.6768 2.0921 -1.9181 H 0 0 0 0 0 0 -4.2573 0.9279 -0.3851 H 0 0 0 0 0 0 -3.4054 -0.1408 1.6966 H 0 0 0 0 0 0 -0.9889 -0.0597 2.2386 H 0 0 0 0 0 0 1.2236 0.2034 -3.0705 H 0 0 0 0 0 0 0.1046 -1.7041 -4.2337 H 0 0 0 0 0 0 -0.4141 -3.7781 -3.0000 H 0 0 0 0 0 0 1.3279 -2.0555 0.5829 H 0 0 0 0 0 0 -2.4944 -7.5652 0.2022 H 0 0 0 0 0 0 -2.4703 -5.8272 0.4561 H 0 0 0 0 0 0 -2.7654 -6.4792 -1.1566 H 0 0 0 0 0 0 0.9349 -6.4086 -2.3650 H 0 0 0 0 0 0 2.3337 -6.5205 -3.9982 H 0 0 0 0 0 0 2.5140 -8.0366 -4.8508 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 6 1 0 0 0 5 12 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 46 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 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 21 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 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 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 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03457574 > 24_S_23_27_26_25 > -49.3416 > 6.45035e-05 > 1 > 24_S_23_27_26_25 > 24_S_23_27_26_25 > ZINC03457574-339 $$$$ ZINC03457576 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 2.9369 4.9452 1.1772 C 0 0 0 0 0 0 2.4732 3.5723 1.6781 C 0 0 0 0 0 0 1.4900 2.8950 0.7130 C 0 0 0 0 0 0 1.0244 1.5183 1.2141 C 0 0 0 0 0 0 0.0895 0.8917 0.2830 N 0 0 0 0 0 0 -1.2251 1.1590 0.4164 C 0 0 0 0 0 0 -1.9062 1.8966 -0.5757 C 0 0 0 0 0 0 -3.2823 2.1645 -0.4446 C 0 0 0 0 0 0 -3.9849 1.7050 0.6857 C 0 0 0 0 0 0 -3.3086 0.9802 1.6858 C 0 0 0 0 0 0 -1.9325 0.7103 1.5529 C 0 0 0 0 0 0 0.7691 0.0301 -1.0732 S 0 0 0 0 0 0 0.8198 0.9982 -2.1789 O 0 0 0 0 0 0 1.9879 -0.6281 -0.5779 O 0 0 0 0 0 0 -0.4615 -1.2245 -1.4282 C 0 0 0 0 0 0 -0.4009 -2.4634 -0.7636 C 0 0 0 0 0 0 -1.3805 -3.4410 -1.0243 C 0 0 0 0 0 0 -2.4179 -3.1736 -1.9416 C 0 0 0 0 0 0 -2.4851 -1.9254 -2.6105 C 0 0 0 0 0 0 -1.4916 -0.9547 -2.3491 C 0 0 0 0 0 0 -3.5730 -1.6007 -3.5728 C 0 0 0 0 0 0 -3.7167 -0.4951 -4.0905 O 0 0 0 0 0 0 -4.3667 -2.6638 -3.8441 O 0 0 0 0 0 0 -5.4680 -2.5457 -4.7515 C 0 0 2 0 0 0 -5.9755 -1.5892 -4.6050 H 0 0 0 0 0 0 -6.4753 -3.6635 -4.4420 C 0 0 0 0 0 0 -5.0098 -2.6091 -6.2213 C 0 0 0 0 0 0 -5.8029 -2.2474 -7.0888 O 0 0 0 0 0 0 -3.7689 -3.0932 -6.4359 N 0 0 0 0 0 0 -3.1369 -3.2633 -7.6040 C 0 0 0 0 0 0 -3.5764 -3.0379 -8.7220 O 0 0 0 0 0 0 -1.9052 -3.7367 -7.4640 N 0 0 0 0 0 0 3.4422 4.8636 0.2141 H 0 0 0 0 0 0 2.0948 5.6274 1.0562 H 0 0 0 0 0 0 3.6351 5.4013 1.8796 H 0 0 0 0 0 0 2.0071 3.6856 2.6577 H 0 0 0 0 0 0 3.3434 2.9303 1.8223 H 0 0 0 0 0 0 1.9612 2.7843 -0.2651 H 0 0 0 0 0 0 0.6232 3.5403 0.5640 H 0 0 0 0 0 0 0.5646 1.6249 2.1969 H 0 0 0 0 0 0 1.8875 0.8696 1.3655 H 0 0 0 0 0 0 -1.3740 2.2613 -1.4433 H 0 0 0 0 0 0 -3.7961 2.7257 -1.2118 H 0 0 0 0 0 0 -5.0407 1.9129 0.7871 H 0 0 0 0 0 0 -3.8452 0.6298 2.5555 H 0 0 0 0 0 0 -1.4238 0.1467 2.3213 H 0 0 0 0 0 0 0.3954 -2.6508 -0.0572 H 0 0 0 0 0 0 -1.3396 -4.3930 -0.5141 H 0 0 0 0 0 0 -3.1649 -3.9361 -2.1127 H 0 0 0 0 0 0 -1.5150 0.0087 -2.8401 H 0 0 0 0 0 0 -6.0261 -4.6497 -4.5634 H 0 0 0 0 0 0 -6.8446 -3.5852 -3.4197 H 0 0 0 0 0 0 -7.3374 -3.6078 -5.1087 H 0 0 0 0 0 0 -3.2849 -3.3457 -5.5951 H 0 0 0 0 0 0 -1.4655 -3.9312 -6.5825 H 0 0 0 0 0 0 -1.4007 -3.8696 -8.3284 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 6 1 0 0 0 5 12 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 46 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 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 21 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 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 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 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03457576 > 24_R_23_27_26_25 > -50.794 > 0.000106408 > 1 > 24_R_23_27_26_25 > 24_R_23_27_26_25 > ZINC03457576-340 $$$$ ZINC03460177 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -10.4786 5.0767 2.1197 C 0 0 0 0 0 0 -10.5095 6.1933 1.0965 C 0 0 0 0 0 0 -10.7804 7.5176 1.5037 C 0 0 0 0 0 0 -10.8107 8.5560 0.5515 C 0 0 0 0 0 0 -10.5717 8.2653 -0.8050 C 0 0 0 0 0 0 -10.3059 6.9458 -1.2196 C 0 0 0 0 0 0 -10.2750 5.9086 -0.2661 C 0 0 0 0 0 0 -10.5826 9.5994 -2.0025 S 0 0 0 0 0 0 -11.6080 10.5802 -1.6142 O 0 0 0 0 0 0 -10.5266 9.0518 -3.3662 O 0 0 0 0 0 0 -9.0518 10.3924 -1.7472 N 0 0 0 0 0 0 -9.0741 11.8487 -1.8052 C 0 0 0 0 0 0 -7.8956 9.7534 -1.4682 C 0 0 0 0 0 0 -7.4831 8.6500 -2.2439 C 0 0 0 0 0 0 -6.2837 7.9770 -1.9461 C 0 0 0 0 0 0 -5.4708 8.3915 -0.8741 C 0 0 0 0 0 0 -5.8758 9.5082 -0.1026 C 0 0 0 0 0 0 -7.0755 10.1826 -0.4018 C 0 0 0 0 0 0 -4.3202 7.6712 -0.6503 O 0 0 0 0 0 0 -3.5115 8.0430 0.4582 C 0 0 0 0 0 0 -2.3217 7.0902 0.5794 C 0 0 0 0 0 0 -2.0947 6.1969 -0.2414 O 0 0 0 0 0 0 -1.5794 7.3310 1.6782 O 0 0 0 0 0 0 -0.4191 6.5501 1.9825 C 0 0 1 0 0 0 0.1448 6.3393 1.0711 H 0 0 0 0 0 0 0.4840 7.4006 2.8934 C 0 0 0 0 0 0 -0.8162 5.2003 2.6222 C 0 0 0 0 0 0 -0.5959 5.0131 3.8191 O 0 0 0 0 0 0 -1.3871 4.3164 1.7818 N 0 0 0 0 0 0 -1.8032 3.0704 2.0339 C 0 0 0 0 0 0 -1.7067 2.4567 3.0870 O 0 0 0 0 0 0 -2.3683 2.4961 0.9803 N 0 0 0 0 0 0 -11.4682 4.6302 2.2196 H 0 0 0 0 0 0 -9.7778 4.2955 1.8233 H 0 0 0 0 0 0 -10.1702 5.4500 3.0967 H 0 0 0 0 0 0 -10.9662 7.7422 2.5443 H 0 0 0 0 0 0 -11.0144 9.5747 0.8482 H 0 0 0 0 0 0 -10.1247 6.7392 -2.2644 H 0 0 0 0 0 0 -10.0712 4.8965 -0.5857 H 0 0 0 0 0 0 -9.7337 12.1805 -2.6087 H 0 0 0 0 0 0 -9.4544 12.2593 -0.8698 H 0 0 0 0 0 0 -8.0866 12.2681 -2.0001 H 0 0 0 0 0 0 -8.0800 8.3149 -3.0799 H 0 0 0 0 0 0 -5.9825 7.1325 -2.5484 H 0 0 0 0 0 0 -5.2874 9.8688 0.7267 H 0 0 0 0 0 0 -7.3703 11.0243 0.2071 H 0 0 0 0 0 0 -4.0916 8.0000 1.3807 H 0 0 0 0 0 0 -3.1400 9.0602 0.3305 H 0 0 0 0 0 0 1.3862 6.8546 3.1723 H 0 0 0 0 0 0 0.7930 8.3188 2.3946 H 0 0 0 0 0 0 -0.0309 7.6771 3.8145 H 0 0 0 0 0 0 -1.5349 4.6813 0.8524 H 0 0 0 0 0 0 -2.4895 2.9556 0.0935 H 0 0 0 0 0 0 -2.6956 1.5524 1.1219 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 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 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 24 25 1 0 0 0 24 26 1 0 0 0 24 27 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 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 > ZINC03460177 > 24_S_23_27_26_25 > -53.617 > 4.97181e-05 > 1 > 24_S_23_27_26_25 > 24_S_23_27_26_25 > ZINC03460177-341 $$$$ ZINC03460183 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 5.7472 -3.1086 1.5061 C 0 0 0 0 0 0 4.4276 -3.7322 1.1002 C 0 0 0 0 0 0 3.6918 -4.4981 2.0301 C 0 0 0 0 0 0 2.4619 -5.0737 1.6536 C 0 0 0 0 0 0 1.9722 -4.8801 0.3480 C 0 0 0 0 0 0 2.7013 -4.1184 -0.5858 C 0 0 0 0 0 0 3.9306 -3.5426 -0.2074 C 0 0 0 0 0 0 0.3905 -5.5896 -0.1092 S 0 0 0 0 0 0 0.2410 -6.8916 0.5592 O 0 0 0 0 0 0 0.1731 -5.4442 -1.5563 O 0 0 0 0 0 0 -0.7686 -4.5340 0.6520 N 0 0 0 0 0 0 -1.9255 -5.1885 1.2503 C 0 0 0 0 0 0 -0.6358 -3.1939 0.7487 C 0 0 0 0 0 0 -0.2950 -2.4255 -0.3840 C 0 0 0 0 0 0 -0.1431 -1.0303 -0.2806 C 0 0 0 0 0 0 -0.3314 -0.3735 0.9503 C 0 0 0 0 0 0 -0.6895 -1.1410 2.0856 C 0 0 0 0 0 0 -0.8426 -2.5371 1.9816 C 0 0 0 0 0 0 -0.1543 0.9907 0.9621 O 0 0 0 0 0 0 -0.2542 1.6595 2.2118 C 0 0 0 0 0 0 0.0809 3.1356 2.0164 C 0 0 0 0 0 0 -0.7133 4.0297 2.3182 O 0 0 0 0 0 0 1.3179 3.3313 1.5155 O 0 0 0 0 0 0 1.8111 4.6410 1.2236 C 0 0 2 0 0 0 1.0209 5.2509 0.7803 H 0 0 0 0 0 0 2.9211 4.4910 0.1683 C 0 0 0 0 0 0 2.2981 5.3434 2.5101 C 0 0 0 0 0 0 3.5066 5.4766 2.7046 O 0 0 0 0 0 0 1.3195 5.7663 3.3331 N 0 0 0 0 0 0 1.4289 6.4295 4.4898 C 0 0 0 0 0 0 2.4560 6.8230 5.0234 O 0 0 0 0 0 0 0.2550 6.6551 5.0650 N 0 0 0 0 0 0 6.4272 -3.0479 0.6557 H 0 0 0 0 0 0 5.5855 -2.1007 1.8890 H 0 0 0 0 0 0 6.2354 -3.6972 2.2835 H 0 0 0 0 0 0 4.0656 -4.6465 3.0332 H 0 0 0 0 0 0 1.8867 -5.6610 2.3545 H 0 0 0 0 0 0 2.3109 -3.9774 -1.5832 H 0 0 0 0 0 0 4.4874 -2.9554 -0.9238 H 0 0 0 0 0 0 -2.2652 -6.0046 0.6107 H 0 0 0 0 0 0 -1.6620 -5.6114 2.2199 H 0 0 0 0 0 0 -2.7647 -4.5042 1.3789 H 0 0 0 0 0 0 -0.1537 -2.8996 -1.3446 H 0 0 0 0 0 0 0.1215 -0.4570 -1.1568 H 0 0 0 0 0 0 -0.8513 -0.6857 3.0503 H 0 0 0 0 0 0 -1.1040 -3.1035 2.8631 H 0 0 0 0 0 0 -1.2642 1.5665 2.6124 H 0 0 0 0 0 0 0.4447 1.2324 2.9317 H 0 0 0 0 0 0 2.5344 4.0426 -0.7466 H 0 0 0 0 0 0 3.3512 5.4591 -0.0911 H 0 0 0 0 0 0 3.7308 3.8576 0.5333 H 0 0 0 0 0 0 0.3948 5.5080 3.0242 H 0 0 0 0 0 0 -0.6232 6.3523 4.6801 H 0 0 0 0 0 0 0.2904 7.1574 5.9395 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 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 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 24 25 1 0 0 0 24 26 1 0 0 0 24 27 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 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 > ZINC03460183 > 24_R_23_27_26_25 > -53.8977 > 0.000109857 > 1 > 24_R_23_27_26_25 > 24_R_23_27_26_25 > ZINC03460183-342 $$$$ ZINC03478187 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 8.6962 0.0546 6.8155 C 0 0 0 0 0 0 9.6083 -0.1981 5.6002 C 0 0 2 0 0 0 9.7418 -1.2746 5.4723 H 0 0 0 0 0 0 11.0207 0.3716 5.8118 C 0 0 0 0 0 0 11.5576 0.2255 6.9091 O 0 0 0 0 0 0 11.5654 0.9911 4.7445 N 0 0 0 0 0 0 12.7692 1.5686 4.6438 C 0 0 0 0 0 0 13.6235 1.6526 5.5137 O 0 0 0 0 0 0 12.9978 2.0871 3.4439 N 0 0 0 0 0 0 9.0204 0.4085 4.4451 O 0 0 0 0 0 0 8.2433 -0.2995 3.6032 C 0 0 0 0 0 0 7.9994 -1.4976 3.7379 O 0 0 0 0 0 0 7.7302 0.5204 2.4713 C 0 0 0 0 0 0 7.9182 1.9246 2.4102 C 0 0 0 0 0 0 7.4182 2.6687 1.3215 C 0 0 0 0 0 0 6.7230 2.0189 0.2833 C 0 0 0 0 0 0 6.5279 0.6259 0.3438 C 0 0 0 0 0 0 7.0290 -0.1217 1.4253 C 0 0 0 0 0 0 5.6394 -0.2155 -0.9662 S 0 0 0 0 0 0 6.5351 -1.2309 -1.5412 O 0 0 0 0 0 0 4.9865 0.7815 -1.8282 O 0 0 0 0 0 0 4.3473 -1.0686 -0.1205 N 0 0 0 0 0 0 4.5168 -2.5237 -0.0532 C 0 0 0 0 0 0 3.9195 -3.2388 -1.2510 C 0 0 0 0 0 0 4.6077 -4.0490 -2.0693 C 0 0 0 0 0 0 3.2447 -0.4754 0.4308 C 0 0 0 0 0 0 2.0918 -1.2253 0.7905 C 0 0 0 0 0 0 0.9648 -0.6114 1.3702 C 0 0 0 0 0 0 0.9564 0.7737 1.6033 C 0 0 0 0 0 0 2.0783 1.5400 1.2473 C 0 0 0 0 0 0 3.2033 0.9223 0.6682 C 0 0 0 0 0 0 8.5793 1.1214 7.0091 H 0 0 0 0 0 0 7.7048 -0.3704 6.6593 H 0 0 0 0 0 0 9.1063 -0.4014 7.7178 H 0 0 0 0 0 0 10.9580 1.0122 3.9465 H 0 0 0 0 0 0 12.3535 2.0492 2.6746 H 0 0 0 0 0 0 13.8999 2.5278 3.3358 H 0 0 0 0 0 0 8.4383 2.4506 3.1986 H 0 0 0 0 0 0 7.5643 3.7392 1.2830 H 0 0 0 0 0 0 6.3355 2.5777 -0.5570 H 0 0 0 0 0 0 6.8672 -1.1904 1.4397 H 0 0 0 0 0 0 5.5740 -2.7774 0.0272 H 0 0 0 0 0 0 4.0914 -2.9306 0.8639 H 0 0 0 0 0 0 2.8694 -3.0711 -1.4415 H 0 0 0 0 0 0 5.6613 -4.2359 -1.9179 H 0 0 0 0 0 0 4.1282 -4.5317 -2.9080 H 0 0 0 0 0 0 2.0310 -2.2883 0.6212 H 0 0 0 0 0 0 0.1019 -1.2067 1.6310 H 0 0 0 0 0 0 0.0907 1.2471 2.0444 H 0 0 0 0 0 0 2.0764 2.6076 1.4119 H 0 0 0 0 0 0 4.0260 1.5639 0.4045 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 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 9 37 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 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 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 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 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03478187 > 2_R_10_4_1_3 > -48.328 > 8.22095e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03478187-343 $$$$ ZINC03500143 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.7329 10.7909 -0.0655 C 0 0 0 0 0 0 6.0520 9.4547 0.1475 C 0 0 0 0 0 0 4.6580 9.3347 -0.0229 C 0 0 0 0 0 0 4.0250 8.0928 0.1809 C 0 0 0 0 0 0 4.7785 6.9579 0.5555 C 0 0 0 0 0 0 6.1735 7.0873 0.7324 C 0 0 0 0 0 0 6.8082 8.3281 0.5290 C 0 0 0 0 0 0 4.1406 5.6565 0.7649 C 0 0 0 0 0 0 4.5080 4.8076 1.7365 N 0 0 0 0 0 0 3.6996 3.6823 1.6200 N 0 0 0 0 0 0 2.8996 3.9146 0.5786 C 0 0 0 0 0 0 3.1469 5.1133 0.0353 N 0 0 0 0 0 0 2.5124 5.6494 -1.1111 N 0 0 0 0 0 0 1.6705 2.8204 -0.0556 S 0 0 0 0 0 0 1.9636 1.3995 1.0543 C 0 0 0 0 0 0 1.0558 0.1967 0.7998 C 0 0 0 0 0 0 1.3281 -0.8928 1.2956 O 0 0 0 0 0 0 -0.0258 0.3868 0.0334 N 0 0 0 0 0 0 -1.0084 -0.6393 -0.2963 C 0 0 0 0 0 0 -0.5055 -1.5745 -1.4083 C 0 0 0 0 0 0 -1.5396 -2.6200 -1.7781 C 0 0 0 0 0 0 -1.6240 -3.8198 -1.0437 C 0 0 0 0 0 0 -2.5866 -4.7920 -1.3784 C 0 0 0 0 0 0 -3.4810 -4.5750 -2.4562 C 0 0 0 0 0 0 -3.3880 -3.3717 -3.1832 C 0 0 0 0 0 0 -2.4265 -2.3983 -2.8505 C 0 0 0 0 0 0 -4.4518 -5.4689 -2.8521 O 0 0 0 0 0 0 -4.5630 -6.6933 -2.1419 C 0 0 0 0 0 0 6.7646 11.3497 0.8701 H 0 0 0 0 0 0 7.7553 10.6551 -0.4194 H 0 0 0 0 0 0 6.1984 11.3881 -0.8048 H 0 0 0 0 0 0 4.0675 10.1945 -0.3055 H 0 0 0 0 0 0 2.9545 8.0183 0.0579 H 0 0 0 0 0 0 6.7595 6.2285 1.0286 H 0 0 0 0 0 0 7.8763 8.4098 0.6713 H 0 0 0 0 0 0 3.2166 5.7177 -1.8324 H 0 0 0 0 0 0 1.8360 4.9614 -1.4142 H 0 0 0 0 0 0 1.8277 1.7140 2.0896 H 0 0 0 0 0 0 2.9999 1.0743 0.9536 H 0 0 0 0 0 0 -0.1593 1.3177 -0.3354 H 0 0 0 0 0 0 -1.2554 -1.2154 0.5979 H 0 0 0 0 0 0 -1.9290 -0.1478 -0.6121 H 0 0 0 0 0 0 -0.2419 -0.9995 -2.2968 H 0 0 0 0 0 0 0.4070 -2.0822 -1.0911 H 0 0 0 0 0 0 -0.9496 -3.9983 -0.2179 H 0 0 0 0 0 0 -2.6176 -5.6964 -0.7909 H 0 0 0 0 0 0 -4.0647 -3.1965 -4.0066 H 0 0 0 0 0 0 -2.3758 -1.4838 -3.4230 H 0 0 0 0 0 0 -5.3674 -7.2881 -2.5743 H 0 0 0 0 0 0 -3.6457 -7.2794 -2.2118 H 0 0 0 0 0 0 -4.8059 -6.5244 -1.0920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 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 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 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 19 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 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 27 1 0 0 0 25 26 1 0 0 0 25 47 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 M END > ZINC03500143 > 9.41878 > 5.86003e-05 > 1 > ZINC03500143-344 $$$$ ZINC03500184 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.3068 2.8733 -13.6811 C 0 0 0 0 0 0 -2.3060 2.5741 -12.1962 C 0 0 0 0 0 0 -1.0984 2.2728 -11.5348 C 0 0 0 0 0 0 -1.0996 1.9890 -10.1550 C 0 0 0 0 0 0 -2.3071 2.0049 -9.4217 C 0 0 0 0 0 0 -3.5143 2.2995 -10.0923 C 0 0 0 0 0 0 -3.5151 2.5835 -11.4719 C 0 0 0 0 0 0 -2.3286 1.7201 -7.9855 C 0 0 0 0 0 0 -3.3052 1.0180 -7.3915 N 0 0 0 0 0 0 -2.9999 0.9634 -6.0361 N 0 0 0 0 0 0 -1.8628 1.6447 -5.8911 C 0 0 0 0 0 0 -1.4292 2.1198 -7.0656 N 0 0 0 0 0 0 -0.2817 2.9260 -7.2600 N 0 0 0 0 0 0 -1.0046 1.9292 -4.3768 S 0 0 0 0 0 0 -2.1816 1.1244 -3.2350 C 0 0 0 0 0 0 -1.7706 1.1696 -1.7638 C 0 0 0 0 0 0 -2.5910 0.9064 -0.8893 O 0 0 0 0 0 0 -0.5026 1.4966 -1.4834 N 0 0 0 0 0 0 0.0663 1.5655 -0.1422 C 0 0 0 0 0 0 -0.3351 2.8610 0.5826 C 0 0 0 0 0 0 0.2837 2.9507 1.9644 C 0 0 0 0 0 0 -0.3563 2.3448 3.0611 C 0 0 0 0 0 0 0.2184 2.4192 4.3424 C 0 0 0 0 0 0 1.4439 3.1018 4.5455 C 0 0 0 0 0 0 2.0902 3.7124 3.4452 C 0 0 0 0 0 0 1.5025 3.6311 2.1573 C 0 0 0 0 0 0 3.2806 4.3622 3.7008 O 0 0 0 0 0 0 3.9437 5.0110 2.6272 C 0 0 0 0 0 0 2.0615 3.2112 5.7746 O 0 0 0 0 0 0 1.4359 2.6177 6.9017 C 0 0 0 0 0 0 -2.4493 1.9540 -14.2495 H 0 0 0 0 0 0 -3.1099 3.5645 -13.9387 H 0 0 0 0 0 0 -1.3635 3.3253 -13.9889 H 0 0 0 0 0 0 -0.1672 2.2529 -12.0828 H 0 0 0 0 0 0 -0.1683 1.7485 -9.6636 H 0 0 0 0 0 0 -4.4461 2.3049 -9.5442 H 0 0 0 0 0 0 -4.4485 2.8044 -11.9699 H 0 0 0 0 0 0 -0.6066 3.8295 -7.5745 H 0 0 0 0 0 0 0.1366 3.0562 -6.3485 H 0 0 0 0 0 0 -2.3065 0.0793 -3.5202 H 0 0 0 0 0 0 -3.1581 1.6003 -3.3331 H 0 0 0 0 0 0 0.0944 1.7032 -2.2717 H 0 0 0 0 0 0 -0.2497 0.6957 0.4376 H 0 0 0 0 0 0 1.1519 1.5057 -0.2235 H 0 0 0 0 0 0 -0.0373 3.7312 -0.0035 H 0 0 0 0 0 0 -1.4205 2.9175 0.6817 H 0 0 0 0 0 0 -1.2906 1.8184 2.9232 H 0 0 0 0 0 0 -0.3036 1.9412 5.1563 H 0 0 0 0 0 0 1.9743 4.0854 1.3005 H 0 0 0 0 0 0 4.8526 5.4828 3.0005 H 0 0 0 0 0 0 4.2357 4.3014 1.8521 H 0 0 0 0 0 0 3.3226 5.7934 2.1893 H 0 0 0 0 0 0 0.4521 3.0514 7.0862 H 0 0 0 0 0 0 1.3406 1.5377 6.7822 H 0 0 0 0 0 0 2.0460 2.7981 7.7866 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 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 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03500184 > 15.8976 > 6.73617e-05 > 1 > ZINC03500184-345 $$$$ ZINC03506031 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6072 3.2015 0.2884 C 0 0 0 0 0 0 -3.4722 1.8751 0.0979 C 0 0 0 0 0 0 -4.6407 0.9784 0.0141 C 0 0 0 0 0 0 -4.6126 -0.2977 0.6189 C 0 0 0 0 0 0 -5.7292 -1.1537 0.5512 C 0 0 0 0 0 0 -6.9052 -0.7457 -0.1243 C 0 0 0 0 0 0 -6.9341 0.5297 -0.7203 C 0 0 0 0 0 0 -5.8177 1.3849 -0.6504 C 0 0 0 0 0 0 -8.0414 -1.5154 -0.2410 O 0 0 0 0 0 0 -8.0376 -2.8134 0.3547 C 0 0 0 0 0 0 -9.3870 -3.4899 0.1033 C 0 0 0 0 0 0 -9.6204 -4.6165 0.5232 O 0 0 0 0 0 0 -10.2947 -2.8095 -0.5868 N 0 0 0 0 0 0 -2.2520 1.2447 -0.0875 N 0 0 0 0 0 0 -1.0370 1.9210 -0.1050 N 0 0 0 0 0 0 0.0794 1.3027 -0.5051 C 0 0 0 0 0 0 0.0975 0.1197 -0.8447 O 0 0 0 0 0 0 1.3377 2.1162 -0.4515 C 0 0 0 0 0 0 1.3371 3.4931 -0.7819 C 0 0 0 0 0 0 2.5359 4.2354 -0.7501 C 0 0 0 0 0 0 3.7460 3.6039 -0.4011 C 0 0 0 0 0 0 3.7517 2.2302 -0.0908 C 0 0 0 0 0 0 2.5558 1.4883 -0.1112 C 0 0 0 0 0 0 5.2942 1.4189 0.3334 S 0 0 0 0 0 0 6.2863 2.4494 0.6733 O 0 0 0 0 0 0 5.0031 0.3109 1.2543 O 0 0 0 0 0 0 5.7894 0.7182 -1.1651 N 0 0 0 0 0 0 5.1303 -0.4798 -1.6929 C 0 0 0 0 0 0 5.0052 -0.2304 -3.1972 C 0 0 0 0 0 0 6.1769 0.6981 -3.5057 C 0 0 0 0 0 0 6.2883 1.5651 -2.2501 C 0 0 0 0 0 0 -4.5838 3.6461 0.4158 H 0 0 0 0 0 0 -2.7645 3.8733 0.3268 H 0 0 0 0 0 0 -3.7334 -0.6255 1.1544 H 0 0 0 0 0 0 -5.6558 -2.1175 1.0314 H 0 0 0 0 0 0 -7.8231 0.8567 -1.2387 H 0 0 0 0 0 0 -5.8670 2.3543 -1.1238 H 0 0 0 0 0 0 -7.2512 -3.4355 -0.0756 H 0 0 0 0 0 0 -7.8781 -2.7453 1.4319 H 0 0 0 0 0 0 -10.0423 -1.8857 -0.9056 H 0 0 0 0 0 0 -11.1918 -3.2267 -0.7689 H 0 0 0 0 0 0 -2.2089 0.2699 -0.3714 H 0 0 0 0 0 0 -1.0464 2.8675 0.2399 H 0 0 0 0 0 0 0.4217 3.9884 -1.0742 H 0 0 0 0 0 0 2.5303 5.2871 -0.9993 H 0 0 0 0 0 0 4.6718 4.1609 -0.3738 H 0 0 0 0 0 0 2.5798 0.4364 0.1377 H 0 0 0 0 0 0 5.7599 -1.3454 -1.4824 H 0 0 0 0 0 0 4.1626 -0.6505 -1.2209 H 0 0 0 0 0 0 4.0632 0.2775 -3.4092 H 0 0 0 0 0 0 5.0280 -1.1517 -3.7801 H 0 0 0 0 0 0 6.0283 1.2843 -4.4131 H 0 0 0 0 0 0 7.0892 0.1126 -3.6298 H 0 0 0 0 0 0 5.6600 2.4519 -2.3374 H 0 0 0 0 0 0 7.3093 1.8911 -2.0458 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 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 40 1 0 0 0 13 41 1 0 0 0 14 15 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 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 46 1 0 0 0 22 23 1 0 0 0 22 24 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 31 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 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03506031 > -19.1921 > 8.75199e-05 > 1 > ZINC03506031-346 $$$$ ZINC03506067 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.4717 4.6365 -1.8043 C 0 0 0 0 0 0 2.3605 4.3142 -0.3085 C 0 0 0 0 0 0 1.1931 3.4817 -0.0123 N 0 0 0 0 0 0 0.0169 4.2704 0.3600 C 0 0 0 0 0 0 -0.1036 4.4399 1.8800 C 0 0 0 0 0 0 1.1979 2.1187 -0.0789 C 0 0 0 0 0 0 0.0910 1.3564 0.3702 C 0 0 0 0 0 0 0.0969 -0.0506 0.3038 C 0 0 0 0 0 0 1.2150 -0.7410 -0.2048 C 0 0 0 0 0 0 2.3181 0.0059 -0.6729 C 0 0 0 0 0 0 2.3087 1.4132 -0.6048 C 0 0 0 0 0 0 1.1978 -2.2408 -0.2802 C 0 0 0 0 0 0 0.1500 -2.8678 -0.4393 O 0 0 0 0 0 0 2.3749 -2.8491 -0.0962 N 0 0 0 0 0 0 2.4656 -4.2368 -0.1138 N 0 0 0 0 0 0 3.6240 -4.9294 0.2010 C 0 0 0 0 0 0 4.7796 -4.3336 0.5520 C 0 0 0 0 0 0 3.4817 -6.3976 0.1790 C 0 0 0 0 0 0 2.7542 -7.0340 -0.8508 C 0 0 0 0 0 0 2.6244 -8.4363 -0.8831 C 0 0 0 0 0 0 3.2270 -9.2352 0.1191 C 0 0 0 0 0 0 3.9578 -8.5994 1.1412 C 0 0 0 0 0 0 4.0880 -7.1977 1.1712 C 0 0 0 0 0 0 3.1517 -10.6095 0.1674 O 0 0 0 0 0 0 2.4207 -11.2788 -0.8608 C 0 0 0 0 0 0 2.4657 -12.7882 -0.6134 C 0 0 0 0 0 0 1.9174 -13.5735 -1.3768 O 0 0 0 0 0 0 3.1215 -13.2140 0.4598 N 0 0 0 0 0 0 1.5959 5.1828 -2.1546 H 0 0 0 0 0 0 3.3475 5.2544 -2.0023 H 0 0 0 0 0 0 2.5599 3.7331 -2.4073 H 0 0 0 0 0 0 2.3007 5.2467 0.2553 H 0 0 0 0 0 0 3.2707 3.8320 0.0491 H 0 0 0 0 0 0 0.0698 5.2553 -0.1069 H 0 0 0 0 0 0 -0.8875 3.8187 -0.0487 H 0 0 0 0 0 0 0.7661 4.9548 2.2884 H 0 0 0 0 0 0 -0.9855 5.0279 2.1341 H 0 0 0 0 0 0 -0.1881 3.4796 2.3882 H 0 0 0 0 0 0 -0.7866 1.8297 0.7803 H 0 0 0 0 0 0 -0.7649 -0.6043 0.6494 H 0 0 0 0 0 0 3.1770 -0.4880 -1.1024 H 0 0 0 0 0 0 3.1733 1.9357 -0.9815 H 0 0 0 0 0 0 3.2266 -2.3448 0.0899 H 0 0 0 0 0 0 1.5828 -4.7246 -0.2370 H 0 0 0 0 0 0 5.6521 -4.9203 0.8013 H 0 0 0 0 0 0 4.8920 -3.2619 0.5975 H 0 0 0 0 0 0 2.2988 -6.4477 -1.6357 H 0 0 0 0 0 0 2.0589 -8.8719 -1.6925 H 0 0 0 0 0 0 4.4238 -9.1935 1.9132 H 0 0 0 0 0 0 4.6479 -6.7381 1.9721 H 0 0 0 0 0 0 1.3777 -10.9585 -0.8667 H 0 0 0 0 0 0 2.8540 -11.0737 -1.8410 H 0 0 0 0 0 0 3.5527 -12.5174 1.0495 H 0 0 0 0 0 0 3.1692 -14.2004 0.6510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 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 2 0 0 0 12 14 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 17 45 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 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 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 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03506067 > -25.2013 > 5.77955e-05 > 1 > ZINC03506067-347 $$$$ ZINC03506600 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.3669 -7.2892 3.8893 C 0 0 0 0 0 0 3.2087 -6.0953 3.4240 C 0 0 0 0 0 0 2.3605 -5.0015 2.7587 C 0 0 0 0 0 0 3.2008 -3.8044 2.2920 C 0 0 0 0 0 0 2.3489 -2.7333 1.6387 C 0 0 0 0 0 0 1.7827 -1.7052 2.4189 C 0 0 0 0 0 0 0.9871 -0.7141 1.8140 C 0 0 0 0 0 0 0.7566 -0.7349 0.4214 C 0 0 0 0 0 0 1.3100 -1.7752 -0.3538 C 0 0 0 0 0 0 2.1050 -2.7680 0.2508 C 0 0 0 0 0 0 0.0129 0.2074 -0.1844 N 0 0 0 0 0 0 -0.1190 1.8863 0.1822 S 0 0 0 0 0 0 -0.6932 2.4845 -1.0313 O 0 0 0 0 0 0 -0.8032 1.9720 1.4804 O 0 0 0 0 0 0 1.5865 2.4124 0.3496 C 0 0 0 0 0 0 2.3228 2.7457 -0.8024 C 0 0 0 0 0 0 3.6703 3.1361 -0.6778 C 0 0 0 0 0 0 4.2751 3.1871 0.5952 C 0 0 0 0 0 0 3.5375 2.8527 1.7587 C 0 0 0 0 0 0 2.1838 2.4683 1.6231 C 0 0 0 0 0 0 4.1452 2.8803 3.1184 C 0 0 0 0 0 0 3.5696 2.4745 4.1276 O 0 0 0 0 0 0 5.3816 3.4019 3.1278 O 0 0 0 0 0 0 6.1043 3.4619 4.3541 C 0 0 0 0 0 0 7.4421 4.1676 4.1237 C 0 0 0 0 0 0 8.3682 4.0365 4.9131 O 0 0 0 0 0 0 7.5696 4.9356 3.0459 N 0 0 0 0 0 0 1.6166 -6.9833 4.6192 H 0 0 0 0 0 0 1.8482 -7.7577 3.0523 H 0 0 0 0 0 0 2.9937 -8.0487 4.3575 H 0 0 0 0 0 0 3.9714 -6.4439 2.7264 H 0 0 0 0 0 0 3.7415 -5.6770 4.2792 H 0 0 0 0 0 0 1.5977 -4.6559 3.4581 H 0 0 0 0 0 0 1.8263 -5.4224 1.9057 H 0 0 0 0 0 0 3.9644 -4.1335 1.5859 H 0 0 0 0 0 0 3.7347 -3.3682 3.1375 H 0 0 0 0 0 0 1.9483 -1.6756 3.4862 H 0 0 0 0 0 0 0.5475 0.0514 2.4364 H 0 0 0 0 0 0 1.1384 -1.8189 -1.4194 H 0 0 0 0 0 0 2.5250 -3.5581 -0.3547 H 0 0 0 0 0 0 -0.2967 -0.0013 -1.1184 H 0 0 0 0 0 0 1.8477 2.6980 -1.7718 H 0 0 0 0 0 0 4.2408 3.3904 -1.5598 H 0 0 0 0 0 0 5.3141 3.4759 0.6629 H 0 0 0 0 0 0 1.5944 2.2076 2.4912 H 0 0 0 0 0 0 5.5445 4.0134 5.1120 H 0 0 0 0 0 0 6.2887 2.4569 4.7384 H 0 0 0 0 0 0 6.7916 5.0175 2.4110 H 0 0 0 0 0 0 8.4461 5.4067 2.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 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 1 0 0 0 11 41 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 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 21 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 24 25 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 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03506600 > -45.5198 > 0.00012848 > 1 > ZINC03506600-348 $$$$ ZINC03510040 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.0058 -7.4730 3.4501 C 0 0 0 0 0 0 2.9302 -6.3054 3.0862 C 0 0 0 0 0 0 2.1615 -5.0986 2.5283 C 0 0 0 0 0 0 3.0848 -3.9276 2.1632 C 0 0 0 0 0 0 2.3109 -2.7442 1.6152 C 0 0 0 0 0 0 1.8203 -1.7530 2.4888 C 0 0 0 0 0 0 1.0966 -0.6575 1.9813 C 0 0 0 0 0 0 0.8635 -0.5367 0.5941 C 0 0 0 0 0 0 1.3402 -1.5397 -0.2754 C 0 0 0 0 0 0 2.0634 -2.6365 0.2317 C 0 0 0 0 0 0 0.1884 0.5069 0.0814 N 0 0 0 0 0 0 0.1885 2.1530 0.5915 S 0 0 0 0 0 0 -0.3441 2.8968 -0.5588 O 0 0 0 0 0 0 -0.4784 2.1793 1.9012 O 0 0 0 0 0 0 1.9304 2.5305 0.7825 C 0 0 0 0 0 0 2.6837 2.9080 -0.3447 C 0 0 0 0 0 0 4.0577 3.1827 -0.2029 C 0 0 0 0 0 0 4.6719 3.0755 1.0621 C 0 0 0 0 0 0 3.9169 2.6958 2.2007 C 0 0 0 0 0 0 2.5373 2.4277 2.0485 C 0 0 0 0 0 0 4.5327 2.5575 3.5492 C 0 0 0 0 0 0 3.9410 2.1005 4.5262 O 0 0 0 0 0 0 5.7982 3.0001 3.5924 O 0 0 0 0 0 0 6.5364 2.8959 4.8068 C 0 0 0 0 0 0 7.9036 3.5541 4.6364 C 0 0 0 0 0 0 8.8497 3.1134 5.2858 O 0 0 0 0 0 0 7.9428 4.5919 3.7754 N 0 0 0 0 0 0 8.9946 5.3494 3.4380 C 0 0 0 0 0 0 10.1414 5.2456 3.8478 O 0 0 0 0 0 0 8.6925 6.2972 2.5598 N 0 0 0 0 0 0 1.2809 -7.1811 4.2108 H 0 0 0 0 0 0 1.4531 -7.8264 2.5791 H 0 0 0 0 0 0 2.5773 -8.3143 3.8433 H 0 0 0 0 0 0 3.6645 -6.6437 2.3539 H 0 0 0 0 0 0 3.4935 -6.0047 3.9707 H 0 0 0 0 0 0 1.4269 -4.7636 3.2621 H 0 0 0 0 0 0 1.5968 -5.4022 1.6456 H 0 0 0 0 0 0 3.8214 -4.2460 1.4243 H 0 0 0 0 0 0 3.6504 -3.6083 3.0397 H 0 0 0 0 0 0 1.9885 -1.8319 3.5532 H 0 0 0 0 0 0 0.7129 0.0780 2.6729 H 0 0 0 0 0 0 1.1646 -1.4753 -1.3393 H 0 0 0 0 0 0 2.4252 -3.3968 -0.4453 H 0 0 0 0 0 0 -0.1416 0.4032 -0.8633 H 0 0 0 0 0 0 2.2010 2.9818 -1.3087 H 0 0 0 0 0 0 4.6412 3.4685 -1.0667 H 0 0 0 0 0 0 5.7310 3.2762 1.1407 H 0 0 0 0 0 0 1.9344 2.1354 2.8972 H 0 0 0 0 0 0 6.0138 3.3860 5.6304 H 0 0 0 0 0 0 6.6721 1.8472 5.0788 H 0 0 0 0 0 0 7.0588 4.7851 3.3422 H 0 0 0 0 0 0 7.7741 6.4550 2.1859 H 0 0 0 0 0 0 9.4657 6.8869 2.2877 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 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 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 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 21 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 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 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03510040 > -67.5563 > 0.000103279 > 1 > ZINC03510040-349 $$$$ ZINC03511243 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 9.9986 7.3491 2.6316 C 0 0 0 0 0 0 10.5318 6.2130 3.5115 C 0 0 0 0 0 0 9.4603 5.2977 3.8846 N 0 0 0 0 0 0 9.6559 4.2119 4.6462 C 0 0 0 0 0 0 10.7630 3.9146 5.0849 O 0 0 0 0 0 0 8.5169 3.5347 4.8438 N 0 0 0 0 0 0 8.3257 2.4028 5.5484 C 0 0 0 0 0 0 9.1868 1.7778 6.1630 O 0 0 0 0 0 0 6.8899 1.8826 5.5771 C 0 0 0 0 0 0 6.2101 2.2793 4.3887 O 0 0 0 0 0 0 4.9040 2.0045 4.2523 C 0 0 0 0 0 0 4.2312 1.4606 5.1266 O 0 0 0 0 0 0 4.3536 2.4449 2.9407 C 0 0 0 0 0 0 5.1837 2.9312 1.8990 C 0 0 0 0 0 0 4.6282 3.3295 0.6654 C 0 0 0 0 0 0 3.2379 3.2421 0.4577 C 0 0 0 0 0 0 2.4104 2.7585 1.4880 C 0 0 0 0 0 0 2.9590 2.3653 2.7234 C 0 0 0 0 0 0 0.6454 2.6215 1.2066 S 0 0 0 0 0 0 0.2290 3.6480 0.2409 O 0 0 0 0 0 0 -0.0559 2.4366 2.4851 O 0 0 0 0 0 0 0.4880 1.1334 0.3508 N 0 0 0 0 0 0 1.0237 -0.0678 0.6291 C 0 0 0 0 0 0 1.3630 -0.9295 -0.4334 C 0 0 0 0 0 0 1.9388 -2.1891 -0.1763 C 0 0 0 0 0 0 2.1778 -2.6103 1.1549 C 0 0 0 0 0 0 1.8220 -1.7504 2.2115 C 0 0 0 0 0 0 1.2452 -0.4925 1.9559 C 0 0 0 0 0 0 2.7388 -3.8202 1.4980 O 0 0 0 0 0 0 3.0825 -4.7207 0.4552 C 0 0 0 0 0 0 10.8045 8.0305 2.3561 H 0 0 0 0 0 0 9.5625 6.9681 1.7075 H 0 0 0 0 0 0 9.2394 7.9346 3.1515 H 0 0 0 0 0 0 10.9917 6.6215 4.4137 H 0 0 0 0 0 0 11.3126 5.6632 2.9818 H 0 0 0 0 0 0 8.5391 5.5199 3.5477 H 0 0 0 0 0 0 7.6843 3.8885 4.4098 H 0 0 0 0 0 0 6.3947 2.2770 6.4664 H 0 0 0 0 0 0 6.9022 0.7941 5.6610 H 0 0 0 0 0 0 6.2550 2.9941 2.0267 H 0 0 0 0 0 0 5.2683 3.6962 -0.1246 H 0 0 0 0 0 0 2.7988 3.5404 -0.4835 H 0 0 0 0 0 0 2.2994 1.9987 3.4980 H 0 0 0 0 0 0 0.1499 1.2691 -0.5872 H 0 0 0 0 0 0 1.1943 -0.6315 -1.4577 H 0 0 0 0 0 0 2.1888 -2.8140 -1.0194 H 0 0 0 0 0 0 1.9879 -2.0634 3.2320 H 0 0 0 0 0 0 0.9653 0.1300 2.7927 H 0 0 0 0 0 0 3.5017 -5.6289 0.8882 H 0 0 0 0 0 0 2.2068 -5.0080 -0.1284 H 0 0 0 0 0 0 3.8360 -4.2938 -0.2079 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 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 2 0 0 0 7 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 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 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 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 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 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03511243 > -54.2443 > 0.000111217 > 1 > ZINC03511243-350 $$$$ ZINC03521771 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -11.1953 -1.9219 -1.0951 C 0 0 0 0 0 0 -10.4338 -2.1733 0.2189 C 0 0 1 0 0 0 -10.9357 -1.5980 0.9998 H 0 0 0 0 0 0 -10.4358 -3.6598 0.6377 C 0 0 0 0 0 0 -10.7840 -4.5133 -0.1784 O 0 0 0 0 0 0 -10.0472 -3.8986 1.9052 N 0 0 0 0 0 0 -9.9859 -5.0681 2.5525 C 0 0 0 0 0 0 -10.3182 -6.1661 2.1302 O 0 0 0 0 0 0 -9.5099 -4.9488 3.7849 N 0 0 0 0 0 0 -9.0960 -1.7032 0.0359 O 0 0 0 0 0 0 -8.3180 -1.3440 1.0813 C 0 0 0 0 0 0 -8.6939 -1.4034 2.2555 O 0 0 0 0 0 0 -6.9627 -0.8793 0.6703 C 0 0 0 0 0 0 -6.0514 -0.4420 1.6567 C 0 0 0 0 0 0 -4.7639 0.0011 1.2970 C 0 0 0 0 0 0 -4.3561 0.0179 -0.0507 C 0 0 0 0 0 0 -5.2667 -0.4206 -1.0430 C 0 0 0 0 0 0 -6.5554 -0.8639 -0.6848 C 0 0 0 0 0 0 -3.0804 0.4666 -0.3103 O 0 0 0 0 0 0 -2.6413 0.4990 -1.6692 C 0 0 0 0 0 0 -1.2072 1.0300 -1.7384 C 0 0 0 0 0 0 -0.6740 1.1759 -2.8360 O 0 0 0 0 0 0 -0.6307 1.3084 -0.5566 N 0 0 0 0 0 0 0.6643 1.8123 -0.2524 C 0 0 0 0 0 0 1.7052 1.9461 -1.2015 C 0 0 0 0 0 0 2.9600 2.4469 -0.8080 C 0 0 0 0 0 0 3.1927 2.8150 0.5303 C 0 0 0 0 0 0 2.1643 2.6819 1.4945 C 0 0 0 0 0 0 0.9120 2.1791 1.0880 C 0 0 0 0 0 0 2.3002 3.0130 2.8252 O 0 0 0 0 0 0 3.5498 3.5264 3.2631 C 0 0 0 0 0 0 -11.2234 -0.8596 -1.3363 H 0 0 0 0 0 0 -10.7248 -2.4417 -1.9309 H 0 0 0 0 0 0 -12.2252 -2.2746 -1.0264 H 0 0 0 0 0 0 -9.7435 -3.0736 2.3987 H 0 0 0 0 0 0 -9.2071 -4.0783 4.1867 H 0 0 0 0 0 0 -9.4475 -5.8087 4.3093 H 0 0 0 0 0 0 -6.3355 -0.4427 2.6997 H 0 0 0 0 0 0 -4.0809 0.3324 2.0655 H 0 0 0 0 0 0 -5.0038 -0.4292 -2.0899 H 0 0 0 0 0 0 -7.2233 -1.1935 -1.4680 H 0 0 0 0 0 0 -3.2809 1.1513 -2.2657 H 0 0 0 0 0 0 -2.6610 -0.5009 -2.1051 H 0 0 0 0 0 0 -1.2505 1.1491 0.2251 H 0 0 0 0 0 0 1.5720 1.6686 -2.2361 H 0 0 0 0 0 0 3.7484 2.5470 -1.5396 H 0 0 0 0 0 0 4.1689 3.1945 0.7904 H 0 0 0 0 0 0 0.1338 2.0814 1.8303 H 0 0 0 0 0 0 3.4968 3.7401 4.3305 H 0 0 0 0 0 0 4.3529 2.8039 3.1114 H 0 0 0 0 0 0 3.7992 4.4577 2.7527 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 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 9 37 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 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 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03521771 > 2_S_10_4_1_3 > -43.6814 > 0.00010694 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03521771-351 $$$$ ZINC03521772 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -9.6441 -5.1239 1.5132 C 0 0 0 0 0 0 -9.7352 -3.5925 1.3870 C 0 0 2 0 0 0 -10.1039 -3.2097 2.3410 H 0 0 0 0 0 0 -10.7083 -3.1395 0.2767 C 0 0 0 0 0 0 -11.1068 -3.9641 -0.5460 O 0 0 0 0 0 0 -11.0507 -1.8371 0.3110 N 0 0 0 0 0 0 -11.8952 -1.1753 -0.4885 C 0 0 0 0 0 0 -12.5702 -1.6376 -1.3969 O 0 0 0 0 0 0 -11.9647 0.1185 -0.2040 N 0 0 0 0 0 0 -8.4160 -3.1040 1.1308 O 0 0 0 0 0 0 -8.0576 -1.8338 1.4229 C 0 0 0 0 0 0 -8.8326 -1.0090 1.9156 O 0 0 0 0 0 0 -6.6383 -1.5327 1.0815 C 0 0 0 0 0 0 -6.1153 -0.2508 1.3611 C 0 0 0 0 0 0 -4.7783 0.0617 1.0480 C 0 0 0 0 0 0 -3.9342 -0.8936 0.4500 C 0 0 0 0 0 0 -4.4550 -2.1801 0.1671 C 0 0 0 0 0 0 -5.7924 -2.4945 0.4801 C 0 0 0 0 0 0 -2.6424 -0.5012 0.1788 O 0 0 0 0 0 0 -1.7623 -1.4514 -0.4236 C 0 0 0 0 0 0 -0.3837 -0.8203 -0.6348 C 0 0 0 0 0 0 0.5246 -1.5051 -1.1000 O 0 0 0 0 0 0 -0.2724 0.4707 -0.2776 N 0 0 0 0 0 0 0.8408 1.3546 -0.3304 C 0 0 0 0 0 0 2.0603 1.0548 -0.9826 C 0 0 0 0 0 0 3.1067 1.9956 -0.9916 C 0 0 0 0 0 0 2.9499 3.2421 -0.3572 C 0 0 0 0 0 0 1.7342 3.5612 0.2949 C 0 0 0 0 0 0 0.6937 2.6106 0.2970 C 0 0 0 0 0 0 1.4886 4.7546 0.9387 O 0 0 0 0 0 0 2.5204 5.7302 0.9568 C 0 0 0 0 0 0 -9.2468 -5.5732 0.6019 H 0 0 0 0 0 0 -8.9935 -5.4126 2.3383 H 0 0 0 0 0 0 -10.6261 -5.5626 1.6949 H 0 0 0 0 0 0 -10.5731 -1.3107 1.0260 H 0 0 0 0 0 0 -11.4269 0.5625 0.5202 H 0 0 0 0 0 0 -12.5921 0.6555 -0.7840 H 0 0 0 0 0 0 -6.7386 0.5037 1.8204 H 0 0 0 0 0 0 -4.3959 1.0474 1.2699 H 0 0 0 0 0 0 -3.8509 -2.9481 -0.2918 H 0 0 0 0 0 0 -6.1568 -3.4853 0.2483 H 0 0 0 0 0 0 -2.1468 -1.7738 -1.3924 H 0 0 0 0 0 0 -1.6470 -2.3289 0.2145 H 0 0 0 0 0 0 -1.1272 0.8407 0.1133 H 0 0 0 0 0 0 2.2199 0.1144 -1.4877 H 0 0 0 0 0 0 4.0346 1.7576 -1.4906 H 0 0 0 0 0 0 3.7766 3.9350 -0.3874 H 0 0 0 0 0 0 -0.2297 2.8629 0.7969 H 0 0 0 0 0 0 2.1751 6.6090 1.5013 H 0 0 0 0 0 0 3.4121 5.3582 1.4632 H 0 0 0 0 0 0 2.7839 6.0505 -0.0521 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 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 9 37 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 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 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03521772 > 2_R_10_4_1_3 > -43.6814 > 7.75551e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03521772-352 $$$$ ZINC03522031 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.8264 -0.0490 6.6516 C 0 0 0 0 0 0 1.7478 -0.7902 5.3328 C 0 0 0 0 0 0 0.5861 -1.5122 4.9920 C 0 0 0 0 0 0 0.5150 -2.2010 3.7656 C 0 0 0 0 0 0 1.6019 -2.1703 2.8677 C 0 0 0 0 0 0 2.7701 -1.4596 3.2193 C 0 0 0 0 0 0 2.8416 -0.7703 4.4447 C 0 0 0 0 0 0 1.5007 -2.8146 1.6925 N 0 0 0 0 0 0 2.1133 -2.3214 0.1595 S 0 0 0 0 0 0 1.3159 -3.0619 -0.8285 O 0 0 0 0 0 0 3.5720 -2.4970 0.2390 O 0 0 0 0 0 0 1.7118 -0.5665 0.0917 C 0 0 0 0 0 0 2.7810 0.3506 0.0675 C 0 0 0 0 0 0 2.5383 1.7405 0.0597 C 0 0 0 0 0 0 1.1995 2.1954 0.0614 C 0 0 0 0 0 0 0.1291 1.2790 0.0828 C 0 0 0 0 0 0 0.3678 -0.1190 0.1066 C 0 0 0 0 0 0 -0.6430 -1.0573 0.1659 O 0 0 0 0 0 0 -1.9905 -0.6119 0.1217 C 0 0 0 0 0 0 3.6949 2.6773 0.0692 C 0 0 0 0 0 0 4.8718 2.3087 0.0449 O 0 0 0 0 0 0 3.3263 3.9753 0.1358 O 0 0 0 0 0 0 4.2922 5.0264 0.2211 C 0 0 1 0 0 0 5.1346 4.8241 -0.4439 H 0 0 0 0 0 0 3.6169 6.3177 -0.2747 C 0 0 0 0 0 0 4.8306 5.1481 1.6639 C 0 0 0 0 0 0 4.4473 6.0801 2.3710 O 0 0 0 0 0 0 5.7005 4.1882 2.0339 N 0 0 0 0 0 0 6.3354 4.0423 3.2027 C 0 0 0 0 0 0 6.2826 4.7866 4.1711 O 0 0 0 0 0 0 7.0886 2.9512 3.2456 N 0 0 0 0 0 0 2.2676 -0.6882 7.4167 H 0 0 0 0 0 0 2.4399 0.8477 6.5576 H 0 0 0 0 0 0 0.8356 0.2568 6.9886 H 0 0 0 0 0 0 -0.2556 -1.5410 5.6686 H 0 0 0 0 0 0 -0.3863 -2.7429 3.5191 H 0 0 0 0 0 0 3.6243 -1.4419 2.5583 H 0 0 0 0 0 0 3.7420 -0.2307 4.7003 H 0 0 0 0 0 0 0.6754 -3.3782 1.5754 H 0 0 0 0 0 0 3.7937 -0.0273 0.0698 H 0 0 0 0 0 0 0.9744 3.2529 0.0564 H 0 0 0 0 0 0 -0.8726 1.6806 0.0947 H 0 0 0 0 0 0 -2.6541 -1.4764 0.1406 H 0 0 0 0 0 0 -2.2339 0.0083 0.9854 H 0 0 0 0 0 0 -2.1988 -0.0580 -0.7946 H 0 0 0 0 0 0 3.2963 6.2208 -1.3116 H 0 0 0 0 0 0 2.7387 6.5610 0.3250 H 0 0 0 0 0 0 4.3002 7.1659 -0.2159 H 0 0 0 0 0 0 5.8489 3.4809 1.3311 H 0 0 0 0 0 0 7.1679 2.2933 2.4890 H 0 0 0 0 0 0 7.5902 2.8044 4.1089 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 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 20 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 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 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03522031 > 23_S_22_26_25_24 > -53.1154 > 0.000118462 > 1 > 23_S_22_26_25_24 > 23_S_22_26_25_24 > ZINC03522031-353 $$$$ ZINC03522035 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.8872 1.8034 1.7228 C 0 0 0 0 0 0 0.3730 1.9138 1.4698 C 0 0 1 0 0 0 0.1322 1.2431 0.6421 H 0 0 0 0 0 0 -0.4690 1.4973 2.6953 C 0 0 0 0 0 0 0.0656 1.4538 3.8033 O 0 0 0 0 0 0 -1.7595 1.2128 2.4336 N 0 0 0 0 0 0 -2.7105 0.8008 3.2802 C 0 0 0 0 0 0 -2.5850 0.5578 4.4716 O 0 0 0 0 0 0 -3.8925 0.6573 2.6955 N 0 0 0 0 0 0 0.0936 3.2687 1.1088 O 0 0 0 0 0 0 -1.0173 3.6041 0.4173 C 0 0 0 0 0 0 -1.8540 2.7808 0.0389 O 0 0 0 0 0 0 -1.1329 5.0686 0.1722 C 0 0 0 0 0 0 -0.1631 5.9875 0.6337 C 0 0 0 0 0 0 -0.3062 7.3666 0.3859 C 0 0 0 0 0 0 -1.4228 7.8675 -0.3312 C 0 0 0 0 0 0 -2.3948 6.9420 -0.7908 C 0 0 0 0 0 0 -2.2465 5.5620 -0.5405 C 0 0 0 0 0 0 -3.8591 7.4627 -1.7150 S 0 0 0 0 0 0 -3.5058 8.5651 -2.6212 O 0 0 0 0 0 0 -4.5179 6.2599 -2.2479 O 0 0 0 0 0 0 -4.9080 8.0974 -0.4923 N 0 0 1 0 0 0 -5.5026 7.1376 0.4494 C 0 0 0 0 0 0 -4.5833 9.4161 0.0749 C 0 0 0 0 0 0 -5.7906 10.1639 0.6160 C 0 0 0 0 0 0 -6.9260 10.3508 -0.2002 C 0 0 0 0 0 0 -8.0485 11.0429 0.2942 C 0 0 0 0 0 0 -8.0388 11.5532 1.6068 C 0 0 0 0 0 0 -6.9062 11.3712 2.4241 C 0 0 0 0 0 0 -5.7834 10.6785 1.9299 C 0 0 0 0 0 0 -1.6063 9.2123 -0.5768 O 0 0 0 0 0 0 -0.5305 10.1061 -0.3309 C 0 0 0 0 0 0 2.1621 0.7923 2.0259 H 0 0 0 0 0 0 2.2076 2.4823 2.5144 H 0 0 0 0 0 0 2.4547 2.0468 0.8249 H 0 0 0 0 0 0 -2.0249 1.3697 1.4741 H 0 0 0 0 0 0 -4.0660 0.8486 1.7236 H 0 0 0 0 0 0 -4.6382 0.3433 3.2988 H 0 0 0 0 0 0 0.7026 5.6486 1.1860 H 0 0 0 0 0 0 0.4599 8.0245 0.7668 H 0 0 0 0 0 0 -3.0010 4.8796 -0.9060 H 0 0 0 0 0 0 -4.7577 6.7963 1.1681 H 0 0 0 0 0 0 -6.3368 7.5823 0.9924 H 0 0 0 0 0 0 -5.8883 6.2704 -0.0876 H 0 0 0 0 0 0 -3.8269 9.2993 0.8512 H 0 0 0 0 0 0 -4.1388 10.0451 -0.6977 H 0 0 0 0 0 0 -6.9336 9.9563 -1.2071 H 0 0 0 0 0 0 -8.9158 11.1816 -0.3350 H 0 0 0 0 0 0 -8.8997 12.0847 1.9855 H 0 0 0 0 0 0 -6.8992 11.7643 3.4304 H 0 0 0 0 0 0 -4.9193 10.5448 2.5642 H 0 0 0 0 0 0 -0.3182 10.1903 0.7355 H 0 0 0 0 0 0 0.3740 9.8011 -0.8591 H 0 0 0 0 0 0 -0.8018 11.0987 -0.6906 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 10 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 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 9 38 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 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 23 1 0 0 0 22 24 1 0 0 0 23 42 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 30 2 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC03522035 > 2_S_10_4_1_3 > -46.3499 > 8.06564e-05 > 1 > 2_S_10_4_1_3 > 22_S_19_24_23 > 2_S_10_4_1_3 > 22_S_19_24_23 > ZINC03522035-354 $$$$ ZINC03522036 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 11.6825 -5.5922 -3.7031 C 0 0 0 0 0 0 11.4358 -4.1591 -4.2081 C 0 0 2 0 0 0 10.8908 -4.2371 -5.1513 H 0 0 0 0 0 0 12.7445 -3.3821 -4.4696 C 0 0 0 0 0 0 13.8035 -3.8258 -4.0256 O 0 0 0 0 0 0 12.6062 -2.2486 -5.1845 N 0 0 0 0 0 0 13.5562 -1.3963 -5.5872 C 0 0 0 0 0 0 14.7631 -1.5048 -5.4256 O 0 0 0 0 0 0 13.0652 -0.3452 -6.2302 N 0 0 0 0 0 0 10.6422 -3.4882 -3.2255 O 0 0 0 0 0 0 9.8754 -2.4221 -3.5409 C 0 0 0 0 0 0 9.7960 -1.9598 -4.6815 O 0 0 0 0 0 0 9.1447 -1.8596 -2.3715 C 0 0 0 0 0 0 9.2741 -2.4004 -1.0721 C 0 0 0 0 0 0 8.5722 -1.8380 0.0120 C 0 0 0 0 0 0 7.7228 -0.7170 -0.1710 C 0 0 0 0 0 0 7.5951 -0.1779 -1.4769 C 0 0 0 0 0 0 8.2987 -0.7458 -2.5593 C 0 0 0 0 0 0 6.5480 1.2531 -1.8303 S 0 0 0 0 0 0 6.8365 1.7063 -3.2001 O 0 0 0 0 0 0 6.6207 2.2069 -0.7140 O 0 0 0 0 0 0 4.9486 0.5906 -1.8571 N 0 0 1 0 0 0 4.6025 -0.2876 -2.9842 C 0 0 0 0 0 0 4.3312 0.2354 -0.5691 C 0 0 0 0 0 0 2.8119 0.2735 -0.5863 C 0 0 0 0 0 0 2.0636 -0.8334 -0.1324 C 0 0 0 0 0 0 0.6555 -0.7902 -0.1502 C 0 0 0 0 0 0 -0.0090 0.3594 -0.6198 C 0 0 0 0 0 0 0.7346 1.4670 -1.0711 C 0 0 0 0 0 0 2.1422 1.4242 -1.0529 C 0 0 0 0 0 0 7.0059 -0.1523 0.8629 O 0 0 0 0 0 0 7.3473 -0.4967 2.1977 C 0 0 0 0 0 0 10.7446 -6.1332 -3.5800 H 0 0 0 0 0 0 12.3009 -6.1546 -4.4040 H 0 0 0 0 0 0 12.1959 -5.5902 -2.7406 H 0 0 0 0 0 0 11.6504 -2.0217 -5.4104 H 0 0 0 0 0 0 12.0839 -0.1857 -6.3815 H 0 0 0 0 0 0 13.7492 0.3245 -6.5500 H 0 0 0 0 0 0 9.9144 -3.2521 -0.8876 H 0 0 0 0 0 0 8.7018 -2.2934 0.9820 H 0 0 0 0 0 0 8.1855 -0.3115 -3.5427 H 0 0 0 0 0 0 3.5243 -0.4310 -3.0565 H 0 0 0 0 0 0 4.9365 0.1538 -3.9238 H 0 0 0 0 0 0 5.0797 -1.2608 -2.8705 H 0 0 0 0 0 0 4.6587 0.9391 0.1976 H 0 0 0 0 0 0 4.6852 -0.7474 -0.2576 H 0 0 0 0 0 0 2.5641 -1.7190 0.2308 H 0 0 0 0 0 0 0.0840 -1.6385 0.1976 H 0 0 0 0 0 0 -1.0888 0.3930 -0.6329 H 0 0 0 0 0 0 0.2273 2.3504 -1.4310 H 0 0 0 0 0 0 2.7139 2.2734 -1.4012 H 0 0 0 0 0 0 7.0836 -1.5308 2.4221 H 0 0 0 0 0 0 8.4092 -0.3413 2.3941 H 0 0 0 0 0 0 6.7898 0.1403 2.8845 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 10 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 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 9 38 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 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 23 1 0 0 0 22 24 1 0 0 0 23 42 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 30 2 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC03522036 > 2_R_10_4_1_3 > -46.2058 > 0.000102068 > 1 > 2_R_10_4_1_3 > 22_S_19_24_23 > 2_R_10_4_1_3 > 22_S_19_24_23 > ZINC03522036-355 $$$$ ZINC03524549 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.6790 -6.4486 1.3224 C 0 0 0 0 0 0 -7.0001 -5.2874 0.3610 C 0 0 0 0 0 0 -8.4755 -4.8890 0.5824 C 0 0 0 0 0 0 -6.8604 -5.7744 -1.0949 C 0 0 0 0 0 0 -6.0206 -4.1262 0.6121 C 0 0 0 0 0 0 -4.6320 -4.3379 0.4431 C 0 0 0 0 0 0 -3.7063 -3.3004 0.6659 C 0 0 0 0 0 0 -4.1516 -2.0220 1.0613 C 0 0 0 0 0 0 -5.5317 -1.8025 1.2415 C 0 0 0 0 0 0 -6.4569 -2.8408 1.0179 C 0 0 0 0 0 0 -3.2076 -0.9292 1.2862 C 0 0 0 0 0 0 -3.2639 -0.1135 2.3476 N 0 0 0 0 0 0 -2.2165 0.7918 2.2145 N 0 0 0 0 0 0 -1.5980 0.4735 1.0749 C 0 0 0 0 0 0 -2.1872 -0.5751 0.4831 N 0 0 0 0 0 0 -1.8231 -1.1610 -0.7547 N 0 0 0 0 0 0 -0.2020 1.3077 0.3939 S 0 0 0 0 0 0 0.3992 2.1266 1.9033 C 0 0 0 0 0 0 1.7098 2.8738 1.6913 C 0 0 0 0 0 0 2.6588 2.6206 2.4297 O 0 0 0 0 0 0 1.7007 3.7690 0.6869 N 0 0 0 0 0 0 2.6966 4.5655 0.2714 C 0 0 0 0 0 0 3.8265 4.6332 0.7480 O 0 0 0 0 0 0 2.3238 5.3200 -0.7669 N 0 0 0 0 0 0 3.1989 6.2773 -1.4244 C 0 0 0 0 0 0 2.5066 6.9674 -2.5564 C 0 0 0 0 0 0 2.9041 7.9246 -3.4478 C 0 0 0 0 0 0 1.7884 8.1781 -4.2933 C 0 0 0 0 0 0 0.7891 7.3561 -3.8563 C 0 0 0 0 0 0 1.2093 6.6105 -2.7980 O 0 0 0 0 0 0 -6.7512 -6.1279 2.3625 H 0 0 0 0 0 0 -7.3706 -7.2809 1.1880 H 0 0 0 0 0 0 -5.6738 -6.8422 1.1728 H 0 0 0 0 0 0 -8.7813 -4.0846 -0.0876 H 0 0 0 0 0 0 -9.1450 -5.7292 0.3948 H 0 0 0 0 0 0 -8.6561 -4.5641 1.6078 H 0 0 0 0 0 0 -5.8607 -6.1512 -1.3098 H 0 0 0 0 0 0 -7.5590 -6.5827 -1.3134 H 0 0 0 0 0 0 -7.0632 -4.9672 -1.7997 H 0 0 0 0 0 0 -4.2631 -5.3081 0.1451 H 0 0 0 0 0 0 -2.6513 -3.4971 0.5457 H 0 0 0 0 0 0 -5.8831 -0.8295 1.5553 H 0 0 0 0 0 0 -7.5018 -2.6197 1.1704 H 0 0 0 0 0 0 -0.9920 -1.7123 -0.5938 H 0 0 0 0 0 0 -2.5682 -1.7915 -1.0177 H 0 0 0 0 0 0 -0.3525 2.8254 2.2712 H 0 0 0 0 0 0 0.5415 1.3751 2.6815 H 0 0 0 0 0 0 0.8327 3.8262 0.1874 H 0 0 0 0 0 0 1.3964 5.2620 -1.1555 H 0 0 0 0 0 0 3.5414 7.0148 -0.6964 H 0 0 0 0 0 0 4.0873 5.7623 -1.7941 H 0 0 0 0 0 0 3.8804 8.3860 -3.4853 H 0 0 0 0 0 0 1.7247 8.8743 -5.1171 H 0 0 0 0 0 0 -0.2310 7.1839 -4.1689 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 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 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 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 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 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 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 M END > ZINC03524549 > -21.1275 > 5.86212e-05 > 1 > ZINC03524549-356 $$$$ ZINC03525889 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6609 2.8366 -3.0333 C 0 0 0 0 0 0 3.1012 4.0766 -2.3312 C 0 0 0 0 0 0 2.0397 3.6884 -1.4785 O 0 0 0 0 0 0 1.3953 4.6230 -0.7567 C 0 0 0 0 0 0 1.6624 5.8270 -0.7797 O 0 0 0 0 0 0 0.3188 4.0683 0.0710 C 0 0 0 0 0 0 -0.5342 4.6735 0.9725 C 0 0 0 0 0 0 -1.4363 3.6664 1.4725 C 0 0 0 0 0 0 -2.5506 3.5640 2.3409 C 0 0 0 0 0 0 -3.1895 2.3248 2.5704 C 0 0 0 0 0 0 -2.7343 1.1540 1.9297 C 0 0 0 0 0 0 -1.6371 1.2230 1.0504 C 0 0 0 0 0 0 -1.0186 2.4661 0.8388 C 0 0 0 0 0 0 0.0457 2.7220 -0.0015 O 0 0 0 0 0 0 -0.5284 6.0674 1.2734 N 0 0 0 0 0 0 -0.8439 6.6674 2.4324 C 0 0 0 0 0 0 -1.1958 6.0627 3.4410 O 0 0 0 0 0 0 -0.7382 8.1932 2.4668 C 0 0 0 0 0 0 0.2411 8.6304 1.5301 O 0 0 0 0 0 0 0.4210 9.9465 1.3299 C 0 0 0 0 0 0 -0.2447 10.8146 1.8948 O 0 0 0 0 0 0 1.4988 10.2431 0.3429 C 0 0 0 0 0 0 2.3223 9.2271 -0.1962 C 0 0 0 0 0 0 3.3302 9.5405 -1.1286 C 0 0 0 0 0 0 3.5345 10.8719 -1.5479 C 0 0 0 0 0 0 2.7211 11.8924 -1.0000 C 0 0 0 0 0 0 1.7143 11.5776 -0.0666 C 0 0 0 0 0 0 4.5853 11.1087 -2.4777 N 0 0 0 0 0 0 4.7900 12.1831 -3.2518 C 0 0 0 0 0 0 4.0727 13.1670 -3.3353 O 0 0 0 0 0 0 5.8872 12.0997 -3.9831 N 0 0 0 0 0 0 4.0382 2.1133 -2.3099 H 0 0 0 0 0 0 2.8928 2.3443 -3.6304 H 0 0 0 0 0 0 4.4818 3.1038 -3.6987 H 0 0 0 0 0 0 2.7407 4.7960 -3.0681 H 0 0 0 0 0 0 3.8841 4.5654 -1.7494 H 0 0 0 0 0 0 -2.9124 4.4475 2.8436 H 0 0 0 0 0 0 -4.0327 2.2748 3.2463 H 0 0 0 0 0 0 -3.2282 0.2091 2.1117 H 0 0 0 0 0 0 -1.2732 0.3439 0.5413 H 0 0 0 0 0 0 -0.1127 6.6834 0.5861 H 0 0 0 0 0 0 -1.7186 8.6121 2.2324 H 0 0 0 0 0 0 -0.4687 8.5156 3.4743 H 0 0 0 0 0 0 2.1965 8.1968 0.1013 H 0 0 0 0 0 0 3.9407 8.7410 -1.5217 H 0 0 0 0 0 0 2.8536 12.9285 -1.2753 H 0 0 0 0 0 0 1.1038 12.3744 0.3353 H 0 0 0 0 0 0 5.2290 10.3463 -2.5835 H 0 0 0 0 0 0 6.5233 11.3251 -3.9492 H 0 0 0 0 0 0 6.0600 12.8951 -4.5776 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 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 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 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 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 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03525889 > -27.784 > 0.000148023 > 1 > ZINC03525889-357 $$$$ ZINC03528794 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 6.2652 11.7012 1.6633 C 0 0 0 0 0 0 6.7741 10.7915 0.5278 C 0 0 0 0 0 0 8.3163 10.7663 0.6019 C 0 0 0 0 0 0 6.3805 11.4011 -0.8322 C 0 0 0 0 0 0 6.1437 9.3937 0.6673 C 0 0 0 0 0 0 4.7368 9.2559 0.6153 C 0 0 0 0 0 0 4.1247 7.9940 0.7411 C 0 0 0 0 0 0 4.9079 6.8346 0.9200 C 0 0 0 0 0 0 6.3108 6.9630 0.9796 C 0 0 0 0 0 0 6.9228 8.2254 0.8536 C 0 0 0 0 0 0 4.2944 5.5110 1.0452 C 0 0 0 0 0 0 4.7533 4.5658 1.8793 N 0 0 0 0 0 0 3.9388 3.4506 1.7172 N 0 0 0 0 0 0 3.0434 3.7854 0.7874 C 0 0 0 0 0 0 3.2365 5.0388 0.3575 N 0 0 0 0 0 0 2.4957 5.6889 -0.6588 N 0 0 0 0 0 0 1.7611 2.7525 0.1560 S 0 0 0 0 0 0 2.1599 1.2228 1.0714 C 0 0 0 0 0 0 1.2335 0.0445 0.7736 C 0 0 0 0 0 0 1.5530 -1.0893 1.1192 O 0 0 0 0 0 0 0.0836 0.3043 0.1383 N 0 0 0 0 0 0 -0.9247 -0.6912 -0.2075 C 0 0 0 0 0 0 -0.5288 -1.4938 -1.4578 C 0 0 0 0 0 0 -1.5920 -2.5048 -1.8405 C 0 0 0 0 0 0 -1.6047 -3.7783 -1.2373 C 0 0 0 0 0 0 -2.5937 -4.7194 -1.5840 C 0 0 0 0 0 0 -3.5868 -4.3967 -2.5423 C 0 0 0 0 0 0 -3.5649 -3.1203 -3.1386 C 0 0 0 0 0 0 -2.5772 -2.1779 -2.7936 C 0 0 0 0 0 0 -4.5898 -5.2533 -2.9402 O 0 0 0 0 0 0 -4.6314 -6.5491 -2.3611 C 0 0 0 0 0 0 6.5127 11.2841 2.6403 H 0 0 0 0 0 0 6.7111 12.6948 1.6089 H 0 0 0 0 0 0 5.1841 11.8346 1.6314 H 0 0 0 0 0 0 8.7485 10.1588 -0.1942 H 0 0 0 0 0 0 8.7342 11.7682 0.4984 H 0 0 0 0 0 0 8.6677 10.3742 1.5571 H 0 0 0 0 0 0 5.3026 11.5274 -0.9308 H 0 0 0 0 0 0 6.8309 12.3841 -0.9737 H 0 0 0 0 0 0 6.7111 10.7676 -1.6562 H 0 0 0 0 0 0 4.1096 10.1246 0.4816 H 0 0 0 0 0 0 3.0474 7.9230 0.7091 H 0 0 0 0 0 0 6.9238 6.0845 1.1252 H 0 0 0 0 0 0 7.9995 8.2657 0.9075 H 0 0 0 0 0 0 3.1292 5.8463 -1.4299 H 0 0 0 0 0 0 1.7966 5.0289 -0.9725 H 0 0 0 0 0 0 2.1224 1.4214 2.1430 H 0 0 0 0 0 0 3.1823 0.9225 0.8386 H 0 0 0 0 0 0 -0.0855 1.2682 -0.1121 H 0 0 0 0 0 0 -1.0847 -1.3641 0.6375 H 0 0 0 0 0 0 -1.8718 -0.1789 -0.3792 H 0 0 0 0 0 0 -0.3516 -0.8224 -2.2988 H 0 0 0 0 0 0 0.4104 -2.0224 -1.2858 H 0 0 0 0 0 0 -0.8546 -4.0378 -0.5035 H 0 0 0 0 0 0 -2.5675 -5.6827 -1.0988 H 0 0 0 0 0 0 -4.3171 -2.8644 -3.8702 H 0 0 0 0 0 0 -2.5824 -1.2059 -3.2647 H 0 0 0 0 0 0 -4.7735 -6.4983 -1.2807 H 0 0 0 0 0 0 -5.4726 -7.1025 -2.7781 H 0 0 0 0 0 0 -3.7242 -7.1134 -2.5811 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 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 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 45 1 0 0 0 16 46 1 0 0 0 17 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 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 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 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 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03528794 > 5.92981 > 5.503e-05 > 1 > ZINC03528794-358 $$$$ ZINC03529019 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.8759 5.7482 -5.8137 C 0 0 0 0 0 0 3.9180 4.4308 -6.3415 O 0 0 0 0 0 0 3.7481 4.2656 -7.7014 C 0 0 0 0 0 0 3.6103 5.3439 -8.6125 C 0 0 0 0 0 0 3.4366 5.1017 -9.9886 C 0 0 0 0 0 0 3.3959 3.7825 -10.4732 C 0 0 0 0 0 0 3.5347 2.7056 -9.5795 C 0 0 0 0 0 0 3.7136 2.9413 -8.2000 C 0 0 0 0 0 0 3.8601 1.7618 -7.2468 C 0 0 0 0 0 0 2.6669 1.4712 -6.4585 N 0 0 0 0 0 0 1.4270 1.2761 -6.9256 C 0 0 0 0 0 0 1.1817 1.0879 -8.1138 O 0 0 0 0 0 0 0.2858 1.2680 -5.9088 C 0 0 0 0 0 0 0.7917 1.5982 -4.1839 S 0 0 0 0 0 0 -0.7988 1.5553 -3.4245 C 0 0 0 0 0 0 -1.9507 1.2460 -4.0211 N 0 0 0 0 0 0 -2.9248 1.3257 -3.0322 N 0 0 0 0 0 0 -2.3041 1.6858 -1.8992 C 0 0 0 0 0 0 -0.9836 1.8258 -2.1259 N 0 0 0 0 0 0 0.0340 2.1422 -1.1939 N 0 0 0 0 0 0 -3.0058 1.8625 -0.6265 C 0 0 0 0 0 0 -2.6535 2.8931 0.2684 C 0 0 0 0 0 0 -3.3366 3.0387 1.4895 C 0 0 0 0 0 0 -4.3892 2.1558 1.8363 C 0 0 0 0 0 0 -4.7544 1.1246 0.9401 C 0 0 0 0 0 0 -4.0578 0.9871 -0.2863 C 0 0 0 0 0 0 -5.7880 0.2961 1.3262 O 0 0 0 0 0 0 -6.2366 -0.6969 0.4162 C 0 0 0 0 0 0 -5.0980 2.2404 3.0168 O 0 0 0 0 0 0 -4.7777 3.2805 3.9278 C 0 0 0 0 0 0 3.9870 5.7051 -4.7304 H 0 0 0 0 0 0 4.6903 6.3599 -6.2040 H 0 0 0 0 0 0 2.9226 6.2335 -6.0278 H 0 0 0 0 0 0 3.6324 6.3705 -8.2824 H 0 0 0 0 0 0 3.3279 5.9302 -10.6731 H 0 0 0 0 0 0 3.2506 3.5944 -11.5272 H 0 0 0 0 0 0 3.4830 1.6926 -9.9519 H 0 0 0 0 0 0 4.6918 1.9548 -6.5689 H 0 0 0 0 0 0 4.1295 0.8680 -7.8111 H 0 0 0 0 0 0 2.7353 1.6154 -5.4621 H 0 0 0 0 0 0 -0.2111 0.2986 -5.9604 H 0 0 0 0 0 0 -0.4444 2.0170 -6.2176 H 0 0 0 0 0 0 0.1878 1.3149 -0.6347 H 0 0 0 0 0 0 0.8763 2.2994 -1.7315 H 0 0 0 0 0 0 -1.8613 3.5837 0.0192 H 0 0 0 0 0 0 -3.0342 3.8406 2.1446 H 0 0 0 0 0 0 -4.3134 0.2096 -0.9899 H 0 0 0 0 0 0 -6.5807 -0.2551 -0.5200 H 0 0 0 0 0 0 -5.4549 -1.4281 0.2069 H 0 0 0 0 0 0 -7.0780 -1.2322 0.8559 H 0 0 0 0 0 0 -5.4333 3.2109 4.7957 H 0 0 0 0 0 0 -3.7502 3.1963 4.2840 H 0 0 0 0 0 0 -4.9280 4.2636 3.4799 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 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 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 13 42 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03529019 > 9.56863 > 0.000122338 > 1 > ZINC03529019-359 $$$$ ZINC03529023 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.5156 11.4613 -1.3442 C 0 0 0 0 0 0 7.1890 10.2707 -0.9657 O 0 0 0 0 0 0 6.4358 9.1746 -0.5992 C 0 0 0 0 0 0 5.0190 9.1613 -0.6021 C 0 0 0 0 0 0 4.3135 8.0064 -0.2181 C 0 0 0 0 0 0 5.0086 6.8438 0.1721 C 0 0 0 0 0 0 6.4187 6.8573 0.1824 C 0 0 0 0 0 0 7.1405 8.0151 -0.2008 C 0 0 0 0 0 0 8.5184 8.0843 -0.2133 O 0 0 0 0 0 0 9.2575 6.9676 0.2581 C 0 0 0 0 0 0 4.2963 5.6275 0.5676 C 0 0 0 0 0 0 4.7087 4.8299 1.5639 N 0 0 0 0 0 0 3.8033 3.7779 1.6431 N 0 0 0 0 0 0 2.9037 3.9976 0.6835 C 0 0 0 0 0 0 3.1805 5.1206 0.0083 N 0 0 0 0 0 0 2.4561 5.6192 -1.1011 N 0 0 0 0 0 0 1.5196 2.9754 0.2980 S 0 0 0 0 0 0 1.8386 1.6186 1.4789 C 0 0 0 0 0 0 0.8178 0.4822 1.4334 C 0 0 0 0 0 0 1.0642 -0.5850 1.9876 O 0 0 0 0 0 0 -0.3302 0.7046 0.7806 N 0 0 0 0 0 0 -1.4204 -0.2560 0.6535 C 0 0 0 0 0 0 -1.1280 -1.3120 -0.4251 C 0 0 0 0 0 0 -2.2795 -2.2846 -0.5903 C 0 0 0 0 0 0 -2.3778 -3.4099 0.2546 C 0 0 0 0 0 0 -3.4489 -4.3125 0.1086 C 0 0 0 0 0 0 -4.4254 -4.0932 -0.8823 C 0 0 0 0 0 0 -4.3304 -2.9703 -1.7271 C 0 0 0 0 0 0 -3.2595 -2.0668 -1.5817 C 0 0 0 0 0 0 5.8952 11.3050 -2.2276 H 0 0 0 0 0 0 5.8998 11.8472 -0.5308 H 0 0 0 0 0 0 7.2518 12.2263 -1.5906 H 0 0 0 0 0 0 4.4474 10.0284 -0.8937 H 0 0 0 0 0 0 3.2334 8.0214 -0.2174 H 0 0 0 0 0 0 6.9288 5.9575 0.4906 H 0 0 0 0 0 0 9.0096 6.7326 1.2942 H 0 0 0 0 0 0 9.0903 6.0875 -0.3639 H 0 0 0 0 0 0 10.3217 7.1999 0.2194 H 0 0 0 0 0 0 3.0215 5.4510 -1.9214 H 0 0 0 0 0 0 1.6285 5.0440 -1.1859 H 0 0 0 0 0 0 1.8568 2.0178 2.4936 H 0 0 0 0 0 0 2.8264 1.1990 1.2840 H 0 0 0 0 0 0 -0.4362 1.6122 0.3503 H 0 0 0 0 0 0 -1.6015 -0.7399 1.6156 H 0 0 0 0 0 0 -2.3321 0.2873 0.4038 H 0 0 0 0 0 0 -0.9241 -0.8303 -1.3820 H 0 0 0 0 0 0 -0.2291 -1.8751 -0.1686 H 0 0 0 0 0 0 -1.6320 -3.5830 1.0180 H 0 0 0 0 0 0 -3.5206 -5.1735 0.7573 H 0 0 0 0 0 0 -5.2465 -4.7864 -0.9941 H 0 0 0 0 0 0 -5.0794 -2.8026 -2.4874 H 0 0 0 0 0 0 -3.1951 -1.2081 -2.2341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 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 39 1 0 0 0 16 40 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 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 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 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 M END > ZINC03529023 > 12.9477 > 9.79603e-05 > 1 > ZINC03529023-360 $$$$ ZINC03529582 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.7029 0.3257 -10.5402 C 0 0 0 0 0 0 1.9931 1.4083 -9.1172 S 0 0 0 0 0 0 0.4082 2.1121 -8.7659 C 0 0 0 0 0 0 0.0923 3.3290 -9.4036 C 0 0 0 0 0 0 -1.1271 3.9801 -9.1446 C 0 0 0 0 0 0 -2.0401 3.4167 -8.2368 C 0 0 0 0 0 0 -1.7327 2.2019 -7.5950 C 0 0 0 0 0 0 -0.5127 1.5274 -7.8506 C 0 0 0 0 0 0 -0.2639 0.2337 -7.1484 C 0 0 0 0 0 0 0.2609 -0.7569 -7.6568 O 0 0 0 0 0 0 -0.7060 0.2637 -5.8798 O 0 0 0 0 0 0 -0.5607 -0.8903 -5.0579 C 0 0 0 0 0 0 -1.0390 -0.5760 -3.6386 C 0 0 0 0 0 0 -1.2977 -1.4884 -2.8583 O 0 0 0 0 0 0 -1.1479 0.7150 -3.2945 N 0 0 0 0 0 0 -1.6006 1.2002 -1.9958 C 0 0 0 0 0 0 -0.4992 1.0916 -0.9277 C 0 0 0 0 0 0 -0.9594 1.6240 0.4158 C 0 0 0 0 0 0 -0.6599 2.9509 0.7953 C 0 0 0 0 0 0 -1.0963 3.4431 2.0417 C 0 0 0 0 0 0 -1.8342 2.6083 2.9019 C 0 0 0 0 0 0 -2.1341 1.2828 2.5329 C 0 0 0 0 0 0 -1.6962 0.7915 1.2866 C 0 0 0 0 0 0 -2.3668 3.2446 4.4883 S 0 0 0 0 0 0 -3.1480 4.4713 4.2867 O 0 0 0 0 0 0 -2.8825 2.1326 5.2972 O 0 0 0 0 0 0 -0.9040 3.7135 5.2146 N 0 0 0 0 0 0 1.3267 0.9014 -11.3858 H 0 0 0 0 0 0 2.6305 -0.1635 -10.8371 H 0 0 0 0 0 0 0.9717 -0.4436 -10.2914 H 0 0 0 0 0 0 0.7983 3.7711 -10.0916 H 0 0 0 0 0 0 -1.3575 4.9127 -9.6390 H 0 0 0 0 0 0 -2.9784 3.9143 -8.0355 H 0 0 0 0 0 0 -2.4559 1.7804 -6.9112 H 0 0 0 0 0 0 0.4830 -1.2069 -5.0111 H 0 0 0 0 0 0 -1.1454 -1.7200 -5.4595 H 0 0 0 0 0 0 -0.9283 1.3905 -4.0126 H 0 0 0 0 0 0 -2.4858 0.6424 -1.6831 H 0 0 0 0 0 0 -1.9120 2.2396 -2.1044 H 0 0 0 0 0 0 -0.1935 0.0513 -0.8036 H 0 0 0 0 0 0 0.3913 1.6352 -1.2458 H 0 0 0 0 0 0 -0.0972 3.5960 0.1356 H 0 0 0 0 0 0 -0.8760 4.4557 2.3480 H 0 0 0 0 0 0 -2.6990 0.6524 3.2045 H 0 0 0 0 0 0 -1.9295 -0.2249 1.0004 H 0 0 0 0 0 0 -1.1259 4.2993 6.0163 H 0 0 0 0 0 0 -0.4085 2.8758 5.5108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 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 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03529582 > -20.5759 > 0.000113338 > 1 > ZINC03529582-361 $$$$ ZINC03530553 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.7565 4.8739 1.8810 C 0 0 0 0 0 0 1.7042 4.0505 0.7262 O 0 0 0 0 0 0 0.6729 3.1417 0.6100 C 0 0 0 0 0 0 -0.3560 2.9971 1.5732 C 0 0 0 0 0 0 -1.3801 2.0501 1.3897 C 0 0 0 0 0 0 -1.3977 1.2334 0.2409 C 0 0 0 0 0 0 -0.3705 1.3711 -0.7156 C 0 0 0 0 0 0 0.6671 2.3203 -0.5411 C 0 0 0 0 0 0 1.6943 2.5007 -1.4445 O 0 0 0 0 0 0 1.7646 1.6405 -2.5716 C 0 0 0 0 0 0 -2.4573 0.2467 0.0241 C 0 0 0 0 0 0 -2.2333 -0.9593 -0.5186 N 0 0 0 0 0 0 -3.4597 -1.6112 -0.5798 N 0 0 0 0 0 0 -4.3525 -0.7562 -0.0797 C 0 0 0 0 0 0 -3.7689 0.3889 0.2964 N 0 0 0 0 0 0 -4.4338 1.5224 0.8230 N 0 0 0 0 0 0 -6.0859 -1.0338 0.0805 S 0 0 0 0 0 0 -6.1812 -2.6748 -0.7153 C 0 0 0 0 0 0 -7.5896 -3.2633 -0.7756 C 0 0 0 0 0 0 -7.8457 -4.1622 -1.5718 O 0 0 0 0 0 0 -8.4994 -2.7636 0.0690 N 0 0 0 0 0 0 -9.9012 -3.1514 0.1416 C 0 0 1 0 0 0 -10.2521 -3.3993 -0.8628 H 0 0 0 0 0 0 -10.0540 -4.4052 1.0244 C 0 0 0 0 0 0 -11.5132 -4.6574 1.4106 C 0 0 0 0 0 0 -12.0832 -3.4762 2.2025 C 0 0 0 0 0 0 -11.7969 -2.1299 1.5561 C 0 0 0 0 0 0 -10.7641 -1.9719 0.5954 C 0 0 0 0 0 0 -10.5453 -0.6970 0.0241 C 0 0 0 0 0 0 -11.3264 0.4080 0.4105 C 0 0 0 0 0 0 -12.3403 0.2483 1.3717 C 0 0 0 0 0 0 -12.5742 -1.0170 1.9407 C 0 0 0 0 0 0 0.8768 5.5147 1.9541 H 0 0 0 0 0 0 1.8502 4.2796 2.7909 H 0 0 0 0 0 0 2.6309 5.5216 1.8199 H 0 0 0 0 0 0 -0.3815 3.6013 2.4665 H 0 0 0 0 0 0 -2.1489 1.9492 2.1417 H 0 0 0 0 0 0 -0.4019 0.7309 -1.5840 H 0 0 0 0 0 0 1.8521 0.5952 -2.2719 H 0 0 0 0 0 0 0.8958 1.7609 -3.2199 H 0 0 0 0 0 0 2.6490 1.8894 -3.1580 H 0 0 0 0 0 0 -4.4754 2.2093 0.0833 H 0 0 0 0 0 0 -5.3842 1.2343 1.0158 H 0 0 0 0 0 0 -5.7940 -2.6025 -1.7325 H 0 0 0 0 0 0 -5.5416 -3.3767 -0.1794 H 0 0 0 0 0 0 -8.2025 -2.0084 0.6694 H 0 0 0 0 0 0 -9.6379 -5.2743 0.5126 H 0 0 0 0 0 0 -9.4755 -4.2819 1.9409 H 0 0 0 0 0 0 -12.0999 -4.8029 0.5024 H 0 0 0 0 0 0 -11.6041 -5.5766 1.9898 H 0 0 0 0 0 0 -13.1597 -3.6019 2.3267 H 0 0 0 0 0 0 -11.6530 -3.4634 3.2047 H 0 0 0 0 0 0 -9.7786 -0.5627 -0.7256 H 0 0 0 0 0 0 -11.1510 1.3767 -0.0343 H 0 0 0 0 0 0 -12.9422 1.0947 1.6693 H 0 0 0 0 0 0 -13.3574 -1.1307 2.6764 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 22 1 0 0 0 21 46 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 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03530553 > 22_S_21_28_24_23 > 9.3651 > 8.36489e-05 > 1 > 22_S_21_28_24_23 > 22_S_21_28_24_23 > ZINC03530553-362 $$$$ ZINC03530555 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.1285 0.6734 -10.6539 C 0 0 0 0 0 0 1.0715 0.4092 -9.9436 O 0 0 0 0 0 0 1.0694 0.5462 -8.5709 C 0 0 0 0 0 0 -0.0756 0.9148 -7.8221 C 0 0 0 0 0 0 -0.0071 1.0339 -6.4221 C 0 0 0 0 0 0 1.2033 0.7842 -5.7441 C 0 0 0 0 0 0 2.3458 0.4241 -6.4884 C 0 0 0 0 0 0 2.2897 0.3025 -7.8991 C 0 0 0 0 0 0 3.3735 -0.0495 -8.6770 O 0 0 0 0 0 0 4.6339 -0.2194 -8.0462 C 0 0 0 0 0 0 1.2968 0.8935 -4.2871 C 0 0 0 0 0 0 2.3734 1.3886 -3.6588 N 0 0 0 0 0 0 2.1121 1.3261 -2.2947 N 0 0 0 0 0 0 0.8969 0.7891 -2.1805 C 0 0 0 0 0 0 0.3752 0.5108 -3.3821 N 0 0 0 0 0 0 -0.8762 -0.1079 -3.6176 N 0 0 0 0 0 0 0.0467 0.4453 -0.6752 S 0 0 0 0 0 0 1.2223 1.2156 0.4915 C 0 0 0 0 0 0 0.7950 1.1474 1.9570 C 0 0 0 0 0 0 1.3484 1.8589 2.7906 O 0 0 0 0 0 0 -0.1824 0.2897 2.2728 N 0 0 0 0 0 0 -0.7641 0.1061 3.5951 C 0 0 2 0 0 0 -0.7785 1.0687 4.1116 H 0 0 0 0 0 0 0.1018 -0.8662 4.4196 C 0 0 0 0 0 0 -0.6260 -1.3566 5.6733 C 0 0 0 0 0 0 -1.9131 -2.1012 5.3046 C 0 0 0 0 0 0 -2.7701 -1.3502 4.2977 C 0 0 0 0 0 0 -2.2298 -0.3197 3.4847 C 0 0 0 0 0 0 -3.0749 0.3478 2.5684 C 0 0 0 0 0 0 -4.4303 -0.0112 2.4471 C 0 0 0 0 0 0 -4.9573 -1.0410 3.2463 C 0 0 0 0 0 0 -4.1292 -1.7065 4.1687 C 0 0 0 0 0 0 -0.9260 -0.0091 -10.3574 H 0 0 0 0 0 0 -0.4587 1.7031 -10.5102 H 0 0 0 0 0 0 0.0473 0.5303 -11.7199 H 0 0 0 0 0 0 -1.0218 1.1146 -8.3000 H 0 0 0 0 0 0 -0.8895 1.3263 -5.8718 H 0 0 0 0 0 0 3.2625 0.2437 -5.9480 H 0 0 0 0 0 0 5.3843 -0.4527 -8.8015 H 0 0 0 0 0 0 4.9520 0.6912 -7.5367 H 0 0 0 0 0 0 4.6154 -1.0460 -7.3348 H 0 0 0 0 0 0 -0.6874 -1.0689 -3.8659 H 0 0 0 0 0 0 -1.3628 -0.1193 -2.7308 H 0 0 0 0 0 0 2.1958 0.7334 0.3978 H 0 0 0 0 0 0 1.3583 2.2639 0.2225 H 0 0 0 0 0 0 -0.5925 -0.2370 1.5156 H 0 0 0 0 0 0 0.3578 -1.7354 3.8123 H 0 0 0 0 0 0 1.0459 -0.3891 4.6872 H 0 0 0 0 0 0 -0.8700 -0.4976 6.3000 H 0 0 0 0 0 0 0.0232 -2.0003 6.2675 H 0 0 0 0 0 0 -2.4948 -2.2989 6.2060 H 0 0 0 0 0 0 -1.6658 -3.0723 4.8738 H 0 0 0 0 0 0 -2.6869 1.1503 1.9576 H 0 0 0 0 0 0 -5.0665 0.5074 1.7446 H 0 0 0 0 0 0 -5.9978 -1.3177 3.1561 H 0 0 0 0 0 0 -4.5437 -2.4946 4.7807 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 22 1 0 0 0 21 46 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 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03530555 > 22_R_21_28_24_23 > 9.38627 > 8.98504e-05 > 1 > 22_R_21_28_24_23 > 22_R_21_28_24_23 > ZINC03530555-363 $$$$ ZINC03530599 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.6876 4.2370 3.3498 C 0 0 0 0 0 0 -1.3126 3.1212 2.3969 C 0 0 0 0 0 0 -1.4168 1.7763 2.8061 C 0 0 0 0 0 0 -1.0767 0.7376 1.9178 C 0 0 0 0 0 0 -0.6337 1.0353 0.6121 C 0 0 0 0 0 0 -0.5303 2.3829 0.2049 C 0 0 0 0 0 0 -0.8700 3.4219 1.0928 C 0 0 0 0 0 0 -0.2513 -0.0872 -0.3436 C 0 0 0 0 0 0 -0.8552 -0.0043 -1.6706 N 0 0 0 0 0 0 -2.1556 0.1643 -1.9480 C 0 0 0 0 0 0 -3.0381 0.0909 -1.0986 O 0 0 0 0 0 0 -2.5286 0.4231 -3.4063 C 0 0 0 0 0 0 -1.1638 1.0807 -4.4259 S 0 0 0 0 0 0 -2.0381 1.2799 -5.9438 C 0 0 0 0 0 0 -3.2650 0.8311 -6.2113 N 0 0 0 0 0 0 -3.5404 1.2310 -7.5141 N 0 0 0 0 0 0 -2.4596 1.8888 -7.9587 C 0 0 0 0 0 0 -1.5207 1.9308 -6.9936 N 0 0 0 0 0 0 -0.2588 2.5714 -7.0303 N 0 0 0 0 0 0 -2.3769 2.4750 -9.2977 C 0 0 0 0 0 0 -1.1797 2.4397 -10.0409 C 0 0 0 0 0 0 -1.1214 3.0167 -11.3226 C 0 0 0 0 0 0 -2.2635 3.6377 -11.8861 C 0 0 0 0 0 0 -3.4707 3.6698 -11.1502 C 0 0 0 0 0 0 -3.5167 3.0864 -9.8596 C 0 0 0 0 0 0 -4.5523 4.2837 -11.7477 O 0 0 0 0 0 0 -5.8008 4.2649 -11.0721 C 0 0 0 0 0 0 -2.2749 4.2240 -13.1347 O 0 0 0 0 0 0 -1.0886 4.1869 -13.9129 C 0 0 0 0 0 0 -1.4918 3.9486 4.3829 H 0 0 0 0 0 0 -1.1144 5.1400 3.1382 H 0 0 0 0 0 0 -2.7479 4.4714 3.2531 H 0 0 0 0 0 0 -1.7639 1.5343 3.8002 H 0 0 0 0 0 0 -1.1685 -0.2889 2.2412 H 0 0 0 0 0 0 -0.1952 2.6225 -0.7933 H 0 0 0 0 0 0 -0.7936 4.4489 0.7666 H 0 0 0 0 0 0 -0.5253 -1.0485 0.0939 H 0 0 0 0 0 0 0.8335 -0.0932 -0.4510 H 0 0 0 0 0 0 -0.2294 0.0691 -2.4584 H 0 0 0 0 0 0 -2.8900 -0.5110 -3.8375 H 0 0 0 0 0 0 -3.3615 1.1273 -3.4273 H 0 0 0 0 0 0 -0.4331 3.5662 -7.0028 H 0 0 0 0 0 0 0.2123 2.3272 -6.1692 H 0 0 0 0 0 0 -0.3002 1.9620 -9.6347 H 0 0 0 0 0 0 -0.1852 2.9674 -11.8563 H 0 0 0 0 0 0 -4.4234 3.0959 -9.2741 H 0 0 0 0 0 0 -6.1402 3.2447 -10.8875 H 0 0 0 0 0 0 -5.7511 4.8077 -10.1273 H 0 0 0 0 0 0 -6.5516 4.7538 -11.6928 H 0 0 0 0 0 0 -0.7832 3.1617 -14.1261 H 0 0 0 0 0 0 -1.2708 4.6809 -14.8673 H 0 0 0 0 0 0 -0.2714 4.7149 -13.4199 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 1 0 0 0 8 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 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 14 18 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 17 20 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03530599 > 4.80636 > 8.81635e-05 > 1 > ZINC03530599-364 $$$$ ZINC03531210 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.1767 10.6487 -1.2057 C 0 0 0 0 0 0 3.8528 10.5502 -0.4225 C 0 0 0 0 0 0 2.9451 11.7097 -0.8873 C 0 0 0 0 0 0 4.1312 10.7476 1.0807 C 0 0 0 0 0 0 3.2217 9.1646 -0.6520 C 0 0 0 0 0 0 3.9339 8.0033 -0.2701 C 0 0 0 0 0 0 3.3895 6.7196 -0.4665 C 0 0 0 0 0 0 2.1140 6.5688 -1.0489 C 0 0 0 0 0 0 1.3998 7.7182 -1.4415 C 0 0 0 0 0 0 1.9449 9.0019 -1.2441 C 0 0 0 0 0 0 1.5269 5.2456 -1.2505 C 0 0 0 0 0 0 0.9226 4.8730 -2.3868 N 0 0 0 0 0 0 0.4926 3.5633 -2.2022 N 0 0 0 0 0 0 0.8546 3.2289 -0.9614 C 0 0 0 0 0 0 1.4867 4.2428 -0.3537 N 0 0 0 0 0 0 1.9768 4.2571 0.9758 N 0 0 0 0 0 0 0.5433 1.6785 -0.1815 S 0 0 0 0 0 0 0.2655 0.6676 -1.6687 C 0 0 0 0 0 0 0.0644 -0.8094 -1.3541 C 0 0 0 0 0 0 0.7716 -1.6355 -1.9262 O 0 0 0 0 0 0 -0.9009 -1.0755 -0.4551 N 0 0 0 0 0 0 -1.2988 -2.2686 0.0115 C 0 0 0 0 0 0 -0.8490 -3.3653 -0.3093 O 0 0 0 0 0 0 -2.2842 -2.1444 0.9081 N 0 0 0 0 0 0 -2.9002 -3.2761 1.5831 C 0 0 0 0 0 0 -4.0784 -2.8295 2.4272 C 0 0 0 0 0 0 -4.1000 -3.0889 3.8135 C 0 0 0 0 0 0 -5.1921 -2.6647 4.5957 C 0 0 0 0 0 0 -6.2666 -1.9806 3.9948 C 0 0 0 0 0 0 -6.2496 -1.7216 2.6107 C 0 0 0 0 0 0 -5.1575 -2.1449 1.8283 C 0 0 0 0 0 0 5.0133 10.4937 -2.2730 H 0 0 0 0 0 0 5.6401 11.6284 -1.0846 H 0 0 0 0 0 0 5.9062 9.9085 -0.8778 H 0 0 0 0 0 0 1.9946 11.7175 -0.3524 H 0 0 0 0 0 0 3.4163 12.6771 -0.7100 H 0 0 0 0 0 0 2.7331 11.6527 -1.9557 H 0 0 0 0 0 0 4.8336 10.0112 1.4705 H 0 0 0 0 0 0 4.5575 11.7312 1.2812 H 0 0 0 0 0 0 3.2135 10.6638 1.6640 H 0 0 0 0 0 0 4.9144 8.0894 0.1742 H 0 0 0 0 0 0 3.9644 5.8513 -0.1806 H 0 0 0 0 0 0 0.4259 7.6138 -1.8992 H 0 0 0 0 0 0 1.3568 9.8484 -1.5628 H 0 0 0 0 0 0 2.8357 3.7252 0.9857 H 0 0 0 0 0 0 2.2030 5.2164 1.2007 H 0 0 0 0 0 0 1.1228 0.7748 -2.3351 H 0 0 0 0 0 0 -0.6055 1.0363 -2.2111 H 0 0 0 0 0 0 -1.3616 -0.2634 -0.0889 H 0 0 0 0 0 0 -2.6357 -1.2383 1.1677 H 0 0 0 0 0 0 -3.2484 -4.0043 0.8478 H 0 0 0 0 0 0 -2.1545 -3.7817 2.1995 H 0 0 0 0 0 0 -3.2800 -3.6129 4.2835 H 0 0 0 0 0 0 -5.2061 -2.8657 5.6572 H 0 0 0 0 0 0 -7.1051 -1.6580 4.5951 H 0 0 0 0 0 0 -7.0764 -1.2017 2.1486 H 0 0 0 0 0 0 -5.1531 -1.9508 0.7652 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 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 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 45 1 0 0 0 16 46 1 0 0 0 17 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 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 22 24 1 0 0 0 24 25 1 0 0 0 24 50 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 M END > ZINC03531210 > -12.1266 > 0.000110666 > 1 > ZINC03531210-365 $$$$ ZINC03532106 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.2356 -5.7221 -1.5946 C 0 0 0 0 0 0 -7.5042 -4.4562 -1.0119 O 0 0 0 0 0 0 -6.4397 -3.6677 -0.6271 C 0 0 0 0 0 0 -5.0843 -4.0386 -0.8085 C 0 0 0 0 0 0 -4.0469 -3.1834 -0.3942 C 0 0 0 0 0 0 -4.3431 -1.9422 0.2046 C 0 0 0 0 0 0 -5.6916 -1.5746 0.3928 C 0 0 0 0 0 0 -6.7451 -2.4282 -0.0187 C 0 0 0 0 0 0 -8.0808 -2.1191 0.1366 O 0 0 0 0 0 0 -8.4251 -0.9281 0.8282 C 0 0 0 0 0 0 -3.2807 -1.0318 0.6355 C 0 0 0 0 0 0 -3.3543 -0.3040 1.7597 N 0 0 0 0 0 0 -2.1838 0.4418 1.8380 N 0 0 0 0 0 0 -1.4772 0.1261 0.7517 C 0 0 0 0 0 0 -2.1262 -0.7680 -0.0072 N 0 0 0 0 0 0 -1.6867 -1.2847 -1.2516 N 0 0 0 0 0 0 0.0901 0.8026 0.3158 S 0 0 0 0 0 0 0.6829 1.2070 1.9859 C 0 0 0 0 0 0 2.1153 1.7224 1.9842 C 0 0 0 0 0 0 2.9849 1.0490 2.5315 O 0 0 0 0 0 0 2.2947 2.9003 1.3587 N 0 0 0 0 0 0 3.4351 3.5867 1.1899 C 0 0 0 0 0 0 4.5505 3.2577 1.5839 O 0 0 0 0 0 0 3.2321 4.7228 0.5127 N 0 0 0 0 0 0 4.2964 5.6558 0.1773 C 0 0 0 0 0 0 3.7365 6.9045 -0.4760 C 0 0 0 0 0 0 4.1531 7.2788 -1.7706 C 0 0 0 0 0 0 3.6234 8.4344 -2.3777 C 0 0 0 0 0 0 2.6763 9.2199 -1.6928 C 0 0 0 0 0 0 2.2593 8.8506 -0.3994 C 0 0 0 0 0 0 2.7880 7.6949 0.2078 C 0 0 0 0 0 0 -8.1786 -6.2175 -1.8255 H 0 0 0 0 0 0 -6.6796 -5.6219 -2.5276 H 0 0 0 0 0 0 -6.6839 -6.3676 -0.9100 H 0 0 0 0 0 0 -4.8127 -4.9787 -1.2625 H 0 0 0 0 0 0 -3.0206 -3.4910 -0.5325 H 0 0 0 0 0 0 -5.8942 -0.6226 0.8592 H 0 0 0 0 0 0 -8.0238 -0.9245 1.8426 H 0 0 0 0 0 0 -8.0751 -0.0428 0.2959 H 0 0 0 0 0 0 -9.5102 -0.8585 0.9037 H 0 0 0 0 0 0 -2.2081 -0.8076 -1.9739 H 0 0 0 0 0 0 -0.7151 -1.0249 -1.3560 H 0 0 0 0 0 0 0.0315 1.9517 2.4443 H 0 0 0 0 0 0 0.6274 0.3126 2.6085 H 0 0 0 0 0 0 1.4612 3.2970 0.9672 H 0 0 0 0 0 0 2.3138 4.9766 0.1900 H 0 0 0 0 0 0 4.8392 5.9422 1.0805 H 0 0 0 0 0 0 5.0161 5.1663 -0.4815 H 0 0 0 0 0 0 4.8794 6.6823 -2.3040 H 0 0 0 0 0 0 3.9455 8.7192 -3.3690 H 0 0 0 0 0 0 2.2728 10.1078 -2.1580 H 0 0 0 0 0 0 1.5370 9.4565 0.1285 H 0 0 0 0 0 0 2.4709 7.4204 1.2038 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 11 1 0 0 0 7 8 1 0 0 0 7 37 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 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 41 1 0 0 0 16 42 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 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 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 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 > ZINC03532106 > -5.28042 > 0.000132072 > 1 > ZINC03532106-366 $$$$ ZINC03538146 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.4387 -5.9397 13.5147 C 0 0 0 0 0 0 4.0307 -5.9224 12.1545 O 0 0 0 0 0 0 3.6124 -4.7253 11.6171 C 0 0 0 0 0 0 3.2394 -4.7323 10.2589 C 0 0 0 0 0 0 2.7985 -3.5548 9.6242 C 0 0 0 0 0 0 2.7189 -2.3428 10.3436 C 0 0 0 0 0 0 3.0968 -2.3301 11.7034 C 0 0 0 0 0 0 3.5387 -3.5080 12.3380 C 0 0 0 0 0 0 2.2577 -1.1058 9.7083 C 0 0 0 0 0 0 2.7794 0.0978 9.9881 N 0 0 0 0 0 0 2.0932 1.0278 9.2149 N 0 0 0 0 0 0 1.1921 0.3313 8.5211 C 0 0 0 0 0 0 1.2671 -0.9754 8.8044 N 0 0 0 0 0 0 0.4239 -1.9846 8.2804 N 0 0 0 0 0 0 0.0165 0.9877 7.3828 S 0 0 0 0 0 0 0.5420 2.7378 7.4173 C 0 0 0 0 0 0 -0.2381 3.6612 6.4818 C 0 0 0 0 0 0 0.0259 4.8599 6.4539 O 0 0 0 0 0 0 -1.2038 3.1093 5.7359 N 0 0 0 0 0 0 -1.8973 3.7270 4.6102 C 0 0 0 0 0 0 -0.9764 4.2909 3.5354 C 0 0 0 0 0 0 -0.7701 5.6843 3.4541 C 0 0 0 0 0 0 0.0782 6.2217 2.4696 C 0 0 0 0 0 0 0.7237 5.3649 1.5606 C 0 0 0 0 0 0 0.5257 3.9731 1.6392 C 0 0 0 0 0 0 -0.3249 3.4196 2.6299 C 0 0 0 0 0 0 -0.5612 2.0663 2.7655 O 0 0 0 0 0 0 0.1493 1.1719 1.9222 C 0 0 0 0 0 0 5.2889 -5.2777 13.6844 H 0 0 0 0 0 0 3.6213 -5.6575 14.1797 H 0 0 0 0 0 0 4.7487 -6.9492 13.7843 H 0 0 0 0 0 0 3.2973 -5.6537 9.6979 H 0 0 0 0 0 0 2.5311 -3.5873 8.5784 H 0 0 0 0 0 0 3.0490 -1.4074 12.2644 H 0 0 0 0 0 0 3.8169 -3.4488 13.3789 H 0 0 0 0 0 0 -0.2020 -2.2605 9.0239 H 0 0 0 0 0 0 -0.1381 -1.5454 7.5632 H 0 0 0 0 0 0 1.5969 2.8009 7.1477 H 0 0 0 0 0 0 0.4494 3.1225 8.4335 H 0 0 0 0 0 0 -1.3227 2.1138 5.8512 H 0 0 0 0 0 0 -2.5411 4.5203 4.9923 H 0 0 0 0 0 0 -2.5604 2.9894 4.1576 H 0 0 0 0 0 0 -1.2490 6.3433 4.1639 H 0 0 0 0 0 0 0.2384 7.2890 2.4187 H 0 0 0 0 0 0 1.3775 5.7755 0.8052 H 0 0 0 0 0 0 1.0424 3.3514 0.9249 H 0 0 0 0 0 0 -0.1165 0.1470 2.1803 H 0 0 0 0 0 0 1.2278 1.2745 2.0504 H 0 0 0 0 0 0 -0.1078 1.3244 0.8732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 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 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03538146 > 7.29276 > 0.000182472 > 1 > ZINC03538146-367 $$$$ ZINC03545191 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3658 -8.8417 4.5466 C 0 0 0 0 0 0 -2.4193 -9.8103 3.8260 C 0 0 0 0 0 0 -3.0862 -10.4999 2.6425 C 0 0 0 0 0 0 -3.6772 -11.7655 2.8456 C 0 0 0 0 0 0 -4.2995 -12.4445 1.7819 C 0 0 0 0 0 0 -4.3382 -11.8573 0.5049 C 0 0 0 0 0 0 -3.7559 -10.5938 0.2942 C 0 0 0 0 0 0 -3.1205 -9.9068 1.3533 C 0 0 0 0 0 0 -2.5907 -8.6804 1.1682 N 0 0 0 0 0 0 -1.8302 -8.0802 0.1941 C 0 0 0 0 0 0 -1.3788 -6.8922 0.5464 N 0 0 0 0 0 0 -0.6456 -6.3317 -0.4110 C 0 0 0 0 0 0 -0.3507 -6.8348 -1.6055 N 0 0 0 0 0 0 -0.8752 -8.0282 -1.7718 C 0 0 0 0 0 0 -1.6256 -8.7238 -0.9462 N 0 0 0 0 0 0 -0.6079 -8.6165 -2.9661 N 0 0 0 0 0 0 -0.1344 -4.9382 -0.1295 C 0 0 0 0 0 0 -1.3799 -3.7233 -0.6554 S 0 0 0 0 0 0 -0.5249 -2.2665 -0.1714 C 0 0 0 0 0 0 0.6935 -2.2092 0.3689 N 0 0 0 0 0 0 0.9594 -0.8588 0.5636 N 0 0 0 0 0 0 -0.1178 -0.1812 0.1375 C 0 0 0 0 0 0 -1.0445 -1.0421 -0.3261 N 0 0 0 0 0 0 -2.2989 -0.7446 -0.9112 N 0 0 0 0 0 0 -0.2087 1.2801 0.1723 C 0 0 0 0 0 0 -1.4192 1.9332 0.4953 C 0 0 0 0 0 0 -1.4879 3.3401 0.5174 C 0 0 0 0 0 0 -0.3446 4.1091 0.2205 C 0 0 0 0 0 0 0.8670 3.4637 -0.0989 C 0 0 0 0 0 0 0.9337 2.0569 -0.1204 C 0 0 0 0 0 0 -0.4176 5.6219 0.2432 C 0 0 0 0 0 0 -2.8675 -8.3664 5.3917 H 0 0 0 0 0 0 -3.7141 -8.0536 3.8787 H 0 0 0 0 0 0 -4.2433 -9.3644 4.9284 H 0 0 0 0 0 0 -2.0715 -10.5681 4.5288 H 0 0 0 0 0 0 -1.5202 -9.2889 3.4953 H 0 0 0 0 0 0 -3.6551 -12.2229 3.8238 H 0 0 0 0 0 0 -4.7479 -13.4138 1.9460 H 0 0 0 0 0 0 -4.8167 -12.3719 -0.3150 H 0 0 0 0 0 0 -3.8043 -10.1540 -0.6911 H 0 0 0 0 0 0 -2.5756 -8.1257 2.0057 H 0 0 0 0 0 0 -0.2542 -8.0218 -3.6957 H 0 0 0 0 0 0 -1.1711 -9.4128 -3.2123 H 0 0 0 0 0 0 0.8021 -4.7691 -0.6627 H 0 0 0 0 0 0 0.0702 -4.8274 0.9362 H 0 0 0 0 0 0 -2.1128 -0.3539 -1.8240 H 0 0 0 0 0 0 -2.7665 -1.6304 -1.0546 H 0 0 0 0 0 0 -2.3004 1.3571 0.7366 H 0 0 0 0 0 0 -2.4212 3.8246 0.7663 H 0 0 0 0 0 0 1.7508 4.0425 -0.3266 H 0 0 0 0 0 0 1.8676 1.5692 -0.3620 H 0 0 0 0 0 0 -0.6882 6.0005 -0.7426 H 0 0 0 0 0 0 -1.1634 5.9657 0.9605 H 0 0 0 0 0 0 0.5430 6.0538 0.5256 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 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 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 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 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 31 1 0 0 0 29 30 1 0 0 0 29 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 > ZINC03545191 > -197.392 > 9.58072e-05 > 1 > ZINC03545191-368 $$$$ ZINC03558424 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6110 9.2708 1.1075 C 0 0 0 0 0 0 -1.2596 7.9095 0.7237 N 0 0 0 0 0 0 -1.9310 7.2165 -0.2055 C 0 0 0 0 0 0 -2.8967 7.6894 -0.7978 O 0 0 0 0 0 0 -1.4127 5.9938 -0.3782 N 0 0 0 0 0 0 -1.8271 5.0111 -1.2008 C 0 0 0 0 0 0 -2.7894 5.0759 -1.9645 O 0 0 0 0 0 0 -0.9889 3.7203 -1.1619 C 0 0 1 0 0 0 -0.1996 3.8649 -1.9010 H 0 0 0 0 0 0 -0.3505 3.4652 0.2075 C 0 0 0 0 0 0 -1.1520 3.2636 1.3553 C 0 0 0 0 0 0 -0.5539 2.9918 2.6003 C 0 0 0 0 0 0 0.8474 2.9111 2.7059 C 0 0 0 0 0 0 1.6508 3.1025 1.5660 C 0 0 0 0 0 0 1.0547 3.3787 0.3210 C 0 0 0 0 0 0 -1.9091 2.2308 -1.6645 S 0 0 0 0 0 0 -0.5246 1.1536 -1.7416 C 0 0 0 0 0 0 0.4720 1.2451 -2.6231 N 0 0 0 0 0 0 1.3855 0.2606 -2.2628 N 0 0 0 0 0 0 0.8817 -0.3681 -1.1897 C 0 0 0 0 0 0 -0.3060 0.1719 -0.8563 N 0 0 0 0 0 0 -1.1197 -0.1399 0.2605 N 0 0 0 0 0 0 1.5829 -1.4510 -0.4981 C 0 0 0 0 0 0 0.8862 -2.5560 0.0313 C 0 0 0 0 0 0 1.5804 -3.5783 0.7038 C 0 0 0 0 0 0 2.9876 -3.5143 0.8561 C 0 0 0 0 0 0 3.6948 -2.4132 0.3201 C 0 0 0 0 0 0 2.9844 -1.3890 -0.3537 C 0 0 0 0 0 0 5.0635 -2.4025 0.4944 O 0 0 0 0 0 0 5.8167 -1.3683 -0.1206 C 0 0 0 0 0 0 3.7292 -4.4790 1.5060 O 0 0 0 0 0 0 3.0566 -5.6146 2.0279 C 0 0 0 0 0 0 -0.9332 9.6385 1.8777 H 0 0 0 0 0 0 -1.5506 9.9418 0.2488 H 0 0 0 0 0 0 -2.6291 9.3114 1.4985 H 0 0 0 0 0 0 -0.4736 7.4929 1.1948 H 0 0 0 0 0 0 -0.6219 5.7418 0.1879 H 0 0 0 0 0 0 -2.2305 3.3136 1.2846 H 0 0 0 0 0 0 -1.1705 2.8417 3.4755 H 0 0 0 0 0 0 1.3068 2.6982 3.6610 H 0 0 0 0 0 0 2.7265 3.0315 1.6458 H 0 0 0 0 0 0 1.6848 3.5049 -0.5496 H 0 0 0 0 0 0 -0.7852 0.4264 1.0292 H 0 0 0 0 0 0 -2.0532 0.1804 0.0421 H 0 0 0 0 0 0 -0.1857 -2.6282 -0.0803 H 0 0 0 0 0 0 1.0076 -4.4047 1.0942 H 0 0 0 0 0 0 3.4963 -0.5354 -0.7708 H 0 0 0 0 0 0 5.6742 -1.3588 -1.2022 H 0 0 0 0 0 0 5.5588 -0.3905 0.2882 H 0 0 0 0 0 0 6.8767 -1.5350 0.0699 H 0 0 0 0 0 0 2.3319 -5.3324 2.7927 H 0 0 0 0 0 0 2.5538 -6.1775 1.2404 H 0 0 0 0 0 0 3.7842 -6.2792 2.4936 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 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 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 42 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 43 1 0 0 0 22 44 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03558424 > 8_R_16_6_10_9 > 4.5196 > 7.67973e-05 > 1 > 8_R_16_6_10_9 > 8_R_16_6_10_9 > ZINC03558424-369 $$$$ ZINC03558425 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5126 2.3664 -2.6748 C 0 0 0 0 0 0 0.2480 1.1107 -1.9840 N 0 0 0 0 0 0 0.2564 0.9957 -0.6494 C 0 0 0 0 0 0 0.4887 1.9524 0.0840 O 0 0 0 0 0 0 -0.0134 -0.2574 -0.2617 N 0 0 0 0 0 0 -0.1123 -0.7513 0.9876 C 0 0 0 0 0 0 0.0407 -0.1070 2.0242 O 0 0 0 0 0 0 -0.4237 -2.2564 1.0831 C 0 0 2 0 0 0 0.5477 -2.7492 1.1440 H 0 0 0 0 0 0 -1.1786 -2.7939 -0.1385 C 0 0 0 0 0 0 -2.4768 -2.3281 -0.4518 C 0 0 0 0 0 0 -3.1761 -2.8596 -1.5518 C 0 0 0 0 0 0 -2.5874 -3.8652 -2.3417 C 0 0 0 0 0 0 -1.2988 -4.3392 -2.0309 C 0 0 0 0 0 0 -0.5964 -3.8058 -0.9337 C 0 0 0 0 0 0 -1.3344 -2.7218 2.5903 S 0 0 0 0 0 0 -1.1722 -4.4580 2.3887 C 0 0 0 0 0 0 -0.0436 -5.1491 2.5632 N 0 0 0 0 0 0 -0.3433 -6.4618 2.2118 N 0 0 0 0 0 0 -1.6280 -6.4754 1.8319 C 0 0 0 0 0 0 -2.1639 -5.2486 1.9555 N 0 0 0 0 0 0 -3.4892 -4.8524 1.6508 N 0 0 0 0 0 0 -2.3079 -7.6721 1.3461 C 0 0 0 0 0 0 -3.0663 -7.6392 0.1589 C 0 0 0 0 0 0 -3.7202 -8.7994 -0.2943 C 0 0 0 0 0 0 -3.6211 -10.0124 0.4322 C 0 0 0 0 0 0 -2.8515 -10.0527 1.6185 C 0 0 0 0 0 0 -2.1977 -8.8779 2.0662 C 0 0 0 0 0 0 -2.7856 -11.2607 2.2815 O 0 0 0 0 0 0 -1.9745 -11.3532 3.4431 C 0 0 0 0 0 0 -4.2375 -11.1844 0.0461 O 0 0 0 0 0 0 -5.0068 -11.1876 -1.1465 C 0 0 0 0 0 0 0.4542 2.2294 -3.7544 H 0 0 0 0 0 0 -0.2148 3.1270 -2.3856 H 0 0 0 0 0 0 1.5086 2.7394 -2.4298 H 0 0 0 0 0 0 0.0520 0.3080 -2.5588 H 0 0 0 0 0 0 -0.1920 -0.9368 -0.9799 H 0 0 0 0 0 0 -2.9436 -1.5637 0.1558 H 0 0 0 0 0 0 -4.1664 -2.4963 -1.7889 H 0 0 0 0 0 0 -3.1244 -4.2733 -3.1865 H 0 0 0 0 0 0 -0.8481 -5.1154 -2.6337 H 0 0 0 0 0 0 0.3865 -4.1921 -0.6975 H 0 0 0 0 0 0 -3.4384 -4.2638 0.8295 H 0 0 0 0 0 0 -4.0033 -5.6862 1.4040 H 0 0 0 0 0 0 -3.1381 -6.7270 -0.4160 H 0 0 0 0 0 0 -4.2904 -8.7352 -1.2078 H 0 0 0 0 0 0 -1.6012 -8.8738 2.9659 H 0 0 0 0 0 0 -0.9318 -11.1210 3.2220 H 0 0 0 0 0 0 -2.3336 -10.6935 4.2339 H 0 0 0 0 0 0 -2.0102 -12.3734 3.8249 H 0 0 0 0 0 0 -5.8453 -10.4931 -1.0823 H 0 0 0 0 0 0 -4.3958 -10.9413 -2.0159 H 0 0 0 0 0 0 -5.4173 -12.1848 -1.3051 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 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 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 42 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 43 1 0 0 0 22 44 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03558425 > 8_S_16_6_10_9 > 5.43214 > 0.000154178 > 1 > 8_S_16_6_10_9 > 8_S_16_6_10_9 > ZINC03558425-370 $$$$ ZINC03558930 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.3226 1.7153 -0.6557 C 0 0 0 0 0 0 10.3407 2.6546 -0.9107 C 0 0 0 0 0 0 11.6801 2.2410 -1.0705 C 0 0 0 0 0 0 11.9873 0.8640 -0.9539 C 0 0 0 0 0 0 10.9686 -0.0747 -0.6982 C 0 0 0 0 0 0 9.6262 0.3374 -0.5484 C 0 0 0 0 0 0 8.5725 -0.6829 -0.2802 C 0 0 0 0 0 0 8.7976 -1.8880 -0.1574 O 0 0 0 0 0 0 7.3456 -0.1552 -0.1908 O 0 0 0 0 0 0 6.2312 -0.9973 0.0721 C 0 0 0 0 0 0 4.9397 -0.1632 0.1168 C 0 0 0 0 0 0 5.0364 1.0655 0.1579 O 0 0 0 0 0 0 3.7342 -0.7989 0.1181 N 0 0 0 0 0 0 3.6085 -2.2665 0.1432 C 0 0 0 0 0 0 3.4175 -2.8268 -1.2750 C 0 0 0 0 0 0 3.2468 -4.2860 -1.2785 C 0 0 0 0 0 0 3.1143 -5.4331 -1.2765 N 0 0 0 0 0 0 2.5139 -0.0563 0.0820 C 0 0 0 0 0 0 1.5375 -0.2390 1.0883 C 0 0 0 0 0 0 0.3252 0.4754 1.0413 C 0 0 0 0 0 0 0.0707 1.3771 -0.0083 C 0 0 0 0 0 0 1.0333 1.5481 -1.0364 C 0 0 0 0 0 0 2.2499 0.8427 -0.9784 C 0 0 0 0 0 0 0.8074 2.3986 -2.0948 O 0 0 0 0 0 0 -0.5502 2.7968 -2.2520 C 0 0 0 0 0 0 -1.1311 3.1974 -0.8870 C 0 0 0 0 0 0 -1.1175 2.0707 -0.0174 O 0 0 0 0 0 0 12.6479 3.2567 -1.3108 N 0 0 0 0 0 0 13.9107 3.1305 -1.7413 C 0 0 0 0 0 0 14.4785 2.0929 -2.0424 O 0 0 0 0 0 0 14.5470 4.2844 -1.8382 N 0 0 0 0 0 0 8.3070 2.0687 -0.5426 H 0 0 0 0 0 0 10.0765 3.6991 -0.9871 H 0 0 0 0 0 0 12.9993 0.4996 -1.0508 H 0 0 0 0 0 0 11.2282 -1.1210 -0.6163 H 0 0 0 0 0 0 6.3655 -1.5007 1.0311 H 0 0 0 0 0 0 6.1583 -1.7544 -0.7102 H 0 0 0 0 0 0 4.4503 -2.7555 0.6333 H 0 0 0 0 0 0 2.7481 -2.5617 0.7435 H 0 0 0 0 0 0 2.5327 -2.3947 -1.7434 H 0 0 0 0 0 0 4.2691 -2.5935 -1.9134 H 0 0 0 0 0 0 1.7135 -0.9108 1.9156 H 0 0 0 0 0 0 -0.4116 0.3427 1.8198 H 0 0 0 0 0 0 2.9785 0.9976 -1.7608 H 0 0 0 0 0 0 -0.5933 3.6372 -2.9449 H 0 0 0 0 0 0 -1.1261 1.9827 -2.6945 H 0 0 0 0 0 0 -0.5578 4.0139 -0.4455 H 0 0 0 0 0 0 -2.1580 3.5459 -0.9977 H 0 0 0 0 0 0 12.3131 4.1916 -1.1670 H 0 0 0 0 0 0 14.1386 5.1686 -1.5986 H 0 0 0 0 0 0 15.4981 4.2169 -2.1648 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 28 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 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 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03558930 > -11.6927 > 7.14334e-05 > 1 > ZINC03558930-371 $$$$ ZINC03563354 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.1497 -1.2452 -7.7383 C 0 0 0 0 0 0 -1.2657 -0.2060 -7.3440 O 0 0 0 0 0 0 -1.1147 0.8965 -8.1628 C 0 0 0 0 0 0 -1.8762 1.0635 -9.3496 C 0 0 0 0 0 0 -1.7224 2.2044 -10.1564 C 0 0 0 0 0 0 -0.8055 3.2015 -9.7914 C 0 0 0 0 0 0 -0.0424 3.0526 -8.6203 C 0 0 0 0 0 0 -0.1796 1.9072 -7.7945 C 0 0 0 0 0 0 0.6648 1.7901 -6.5596 C 0 0 0 0 0 0 0.8553 0.7483 -5.9266 O 0 0 0 0 0 0 1.2097 2.9704 -6.1833 O 0 0 0 0 0 0 2.0248 3.0761 -5.0155 C 0 0 0 0 0 0 1.1690 3.1460 -3.7402 C 0 0 0 0 0 0 1.1286 4.1826 -3.0817 O 0 0 0 0 0 0 0.4975 2.0440 -3.3812 N 0 0 0 0 0 0 -0.3842 1.9397 -2.2248 C 0 0 0 0 0 0 0.4059 1.7648 -0.9173 C 0 0 0 0 0 0 -0.5096 1.6282 0.2842 C 0 0 0 0 0 0 -1.0182 2.7845 0.9151 C 0 0 0 0 0 0 -1.8749 2.6630 2.0274 C 0 0 0 0 0 0 -2.2230 1.3844 2.5023 C 0 0 0 0 0 0 -1.7166 0.2261 1.8818 C 0 0 0 0 0 0 -0.8604 0.3490 0.7690 C 0 0 0 0 0 0 -3.2934 1.2403 3.9306 S 0 0 0 0 0 0 -4.5992 1.8390 3.6278 O 0 0 0 0 0 0 -3.1830 -0.1226 4.4668 O 0 0 0 0 0 0 -2.5449 2.2541 5.0710 N 0 0 0 0 0 0 -1.8605 -1.6734 -8.6990 H 0 0 0 0 0 0 -2.1136 -2.0449 -6.9986 H 0 0 0 0 0 0 -3.1808 -0.8935 -7.7911 H 0 0 0 0 0 0 -2.5983 0.3280 -9.6679 H 0 0 0 0 0 0 -2.3118 2.3145 -11.0551 H 0 0 0 0 0 0 -0.6856 4.0804 -10.4089 H 0 0 0 0 0 0 0.6595 3.8353 -8.3711 H 0 0 0 0 0 0 2.6129 3.9908 -5.0949 H 0 0 0 0 0 0 2.7409 2.2552 -4.9454 H 0 0 0 0 0 0 0.5589 1.2474 -4.0077 H 0 0 0 0 0 0 -1.0489 1.0884 -2.3754 H 0 0 0 0 0 0 -1.0216 2.8244 -2.1668 H 0 0 0 0 0 0 1.0516 0.8880 -0.9810 H 0 0 0 0 0 0 1.0658 2.6191 -0.7574 H 0 0 0 0 0 0 -0.7550 3.7665 0.5466 H 0 0 0 0 0 0 -2.2725 3.5389 2.5197 H 0 0 0 0 0 0 -1.9900 -0.7480 2.2613 H 0 0 0 0 0 0 -0.4769 -0.5413 0.2912 H 0 0 0 0 0 0 -3.2086 2.4245 5.8230 H 0 0 0 0 0 0 -1.7147 1.7845 5.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 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 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03563354 > -21.3763 > 9.34105e-05 > 1 > ZINC03563354-372 $$$$ ZINC03571166 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.3085 1.9284 -3.1515 C 0 0 0 0 0 0 -3.4372 2.2508 -1.7743 O 0 0 0 0 0 0 -2.4599 1.8354 -0.8902 C 0 0 0 0 0 0 -1.2837 1.1696 -1.3253 C 0 0 0 0 0 0 -0.2891 0.7758 -0.4108 C 0 0 0 0 0 0 0.8741 0.1157 -0.8601 C 0 0 0 0 0 0 1.8656 -0.2738 0.0615 C 0 0 0 0 0 0 1.6974 -0.0046 1.4335 C 0 0 0 0 0 0 0.5375 0.6545 1.8853 C 0 0 0 0 0 0 -0.4570 1.0458 0.9649 C 0 0 0 0 0 0 -1.6183 1.7039 1.4085 C 0 0 0 0 0 0 -2.6301 2.1030 0.4989 C 0 0 0 0 0 0 -3.8533 2.7922 1.0260 C 0 0 0 0 0 0 -4.9178 2.9130 0.4143 O 0 0 0 0 0 0 -3.6770 3.2951 2.2699 O 0 0 0 0 0 0 -4.7151 4.0138 2.9371 C 0 0 0 0 0 0 -4.7994 5.4658 2.4390 C 0 0 0 0 0 0 -4.4915 6.3918 3.1859 O 0 0 0 0 0 0 -5.2286 5.6695 1.1866 N 0 0 0 0 0 0 -5.3395 6.9716 0.5404 C 0 0 0 0 0 0 -6.6001 7.7281 0.9910 C 0 0 0 0 0 0 -6.7327 9.0712 0.2989 C 0 0 0 0 0 0 -6.0484 10.1956 0.8100 C 0 0 0 0 0 0 -6.1626 11.4442 0.1666 C 0 0 0 0 0 0 -6.9585 11.5626 -0.9885 C 0 0 0 0 0 0 -7.6480 10.4473 -1.5021 C 0 0 0 0 0 0 -7.5323 9.1989 -0.8581 C 0 0 0 0 0 0 -7.1163 13.1583 -1.7855 S 0 0 0 0 0 0 -5.7991 13.6049 -2.2550 O 0 0 0 0 0 0 -8.2770 13.1230 -2.6849 O 0 0 0 0 0 0 -7.5499 14.1839 -0.5016 N 0 0 0 0 0 0 -4.1835 2.2955 -3.6877 H 0 0 0 0 0 0 -2.4309 2.4030 -3.5922 H 0 0 0 0 0 0 -3.2570 0.8499 -3.3069 H 0 0 0 0 0 0 -1.1172 0.9525 -2.3684 H 0 0 0 0 0 0 1.0124 -0.0947 -1.9106 H 0 0 0 0 0 0 2.7558 -0.7790 -0.2846 H 0 0 0 0 0 0 2.4584 -0.3030 2.1401 H 0 0 0 0 0 0 0.4169 0.8578 2.9395 H 0 0 0 0 0 0 -1.7268 1.8924 2.4666 H 0 0 0 0 0 0 -5.6830 3.5208 2.8296 H 0 0 0 0 0 0 -4.4905 4.0204 4.0040 H 0 0 0 0 0 0 -5.4224 4.8428 0.6300 H 0 0 0 0 0 0 -4.4466 7.5642 0.7506 H 0 0 0 0 0 0 -5.3625 6.8185 -0.5390 H 0 0 0 0 0 0 -7.4903 7.1299 0.7925 H 0 0 0 0 0 0 -6.5768 7.8926 2.0696 H 0 0 0 0 0 0 -5.4327 10.1031 1.6941 H 0 0 0 0 0 0 -5.6439 12.3131 0.5457 H 0 0 0 0 0 0 -8.2583 10.5559 -2.3872 H 0 0 0 0 0 0 -8.0584 8.3432 -1.2569 H 0 0 0 0 0 0 -7.4233 15.1448 -0.8109 H 0 0 0 0 0 0 -8.5233 14.0090 -0.2633 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 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 10 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 37 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 11 12 1 0 0 0 11 40 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 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 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 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 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03571166 > -20.4556 > 9.92704e-05 > 1 > ZINC03571166-373 $$$$ ZINC03572380 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.2538 -12.0953 1.7107 C 0 0 0 0 0 0 3.0697 -11.6506 0.2546 C 0 0 0 0 0 0 3.9152 -10.5126 -0.0702 N 0 0 0 0 0 0 5.1576 -10.5188 -0.6136 C 0 0 0 0 0 0 5.7146 -9.3263 -0.8151 N 0 0 0 0 0 0 4.7443 -8.4605 -0.3524 C 0 0 0 0 0 0 3.6040 -9.1703 0.1210 C 0 0 0 0 0 0 2.4850 -8.4980 0.6470 C 0 0 0 0 0 0 2.4932 -7.0885 0.7017 C 0 0 0 0 0 0 3.6102 -6.3590 0.2208 C 0 0 0 0 0 0 4.7302 -7.0539 -0.2900 C 0 0 0 0 0 0 3.6473 -4.8594 0.2833 C 0 0 0 0 0 0 4.7038 -4.2480 0.4421 O 0 0 0 0 0 0 2.4801 -4.2400 0.0820 N 0 0 0 0 0 0 2.4053 -2.8512 0.0820 N 0 0 0 0 0 0 1.2555 -2.1490 -0.2431 C 0 0 0 0 0 0 0.0938 -2.7357 -0.5892 C 0 0 0 0 0 0 1.4145 -0.6823 -0.2377 C 0 0 0 0 0 0 0.8179 0.1134 -1.2392 C 0 0 0 0 0 0 0.9640 1.5138 -1.2249 C 0 0 0 0 0 0 1.7012 2.1527 -0.2095 C 0 0 0 0 0 0 2.2943 1.3584 0.8020 C 0 0 0 0 0 0 2.1487 -0.0426 0.7854 C 0 0 0 0 0 0 1.7921 3.5255 -0.2732 O 0 0 0 0 0 0 2.5271 4.1982 0.7499 C 0 0 0 0 0 0 2.4981 5.7053 0.4860 C 0 0 0 0 0 0 3.0457 6.4939 1.2464 O 0 0 0 0 0 0 1.8571 6.1252 -0.5984 N 0 0 0 0 0 0 5.8594 -11.7896 -0.9637 C 0 0 0 0 0 0 3.0059 -11.2906 2.4037 H 0 0 0 0 0 0 2.6088 -12.9430 1.9431 H 0 0 0 0 0 0 4.2827 -12.3981 1.9070 H 0 0 0 0 0 0 2.0304 -11.3725 0.0757 H 0 0 0 0 0 0 3.2867 -12.4729 -0.4275 H 0 0 0 0 0 0 1.6414 -9.0611 1.0152 H 0 0 0 0 0 0 1.6452 -6.5739 1.1330 H 0 0 0 0 0 0 5.5943 -6.5045 -0.6341 H 0 0 0 0 0 0 1.6289 -4.7393 -0.1168 H 0 0 0 0 0 0 3.2941 -2.3735 0.2004 H 0 0 0 0 0 0 -0.0301 -3.8066 -0.6223 H 0 0 0 0 0 0 -0.7717 -2.1423 -0.8469 H 0 0 0 0 0 0 0.2536 -0.3490 -2.0354 H 0 0 0 0 0 0 0.5052 2.1043 -2.0039 H 0 0 0 0 0 0 2.8646 1.7966 1.6066 H 0 0 0 0 0 0 2.5973 -0.6253 1.5768 H 0 0 0 0 0 0 2.0891 4.0081 1.7310 H 0 0 0 0 0 0 3.5668 3.8675 0.7621 H 0 0 0 0 0 0 1.4254 5.4260 -1.1845 H 0 0 0 0 0 0 1.8203 7.1098 -0.8009 H 0 0 0 0 0 0 5.8894 -12.4560 -0.1021 H 0 0 0 0 0 0 5.3454 -12.2883 -1.7849 H 0 0 0 0 0 0 6.8842 -11.5825 -1.2734 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 29 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 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 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 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03572380 > -23.1016 > 0.000136416 > 1 > ZINC03572380-374 $$$$ ZINC03575230 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 0.4159 4.8755 -1.7081 C 0 0 0 0 0 0 0.5066 3.5259 -0.9940 C 0 0 0 0 0 0 1.8098 2.9994 -1.1986 O 0 0 0 0 0 0 2.1207 1.7823 -0.6343 C 0 0 0 0 0 0 3.4285 1.3001 -0.8503 C 0 0 0 0 0 0 3.8373 0.0615 -0.3183 C 0 0 0 0 0 0 2.9281 -0.7060 0.4336 C 0 0 0 0 0 0 1.6214 -0.2384 0.6651 C 0 0 0 0 0 0 1.2168 1.0029 0.1333 C 0 0 0 0 0 0 3.4212 -2.3071 1.0740 S 0 0 0 0 0 0 4.8876 -2.4121 1.0235 O 0 0 0 0 0 0 2.6801 -2.5894 2.3105 O 0 0 0 0 0 0 2.8281 -3.3845 -0.1197 N 0 0 1 0 0 0 3.4936 -3.2873 -1.3326 N 0 0 0 0 0 0 2.8565 -2.7086 -2.4201 C 0 0 0 0 0 0 1.5310 -2.4806 -2.4836 C 0 0 0 0 0 0 3.7673 -2.2688 -3.4895 C 0 0 0 0 0 0 4.7976 -3.1151 -3.9523 C 0 0 0 0 0 0 5.6715 -2.6924 -4.9730 C 0 0 0 0 0 0 5.5284 -1.4078 -5.5530 C 0 0 0 0 0 0 4.4962 -0.5681 -5.0915 C 0 0 0 0 0 0 3.6219 -0.9928 -4.0732 C 0 0 0 0 0 0 6.3365 -0.9118 -6.5519 O 0 0 0 0 0 0 7.3883 -1.7447 -7.0411 C 0 0 0 0 0 0 8.1536 -1.0020 -8.1385 C 0 0 0 0 0 0 9.1073 -1.5181 -8.7076 O 0 0 0 0 0 0 7.7446 0.2223 -8.4499 N 0 0 0 0 0 0 -0.5705 5.3208 -1.5788 H 0 0 0 0 0 0 1.1541 5.5747 -1.3147 H 0 0 0 0 0 0 0.5968 4.7639 -2.7773 H 0 0 0 0 0 0 -0.2465 2.8468 -1.3969 H 0 0 0 0 0 0 0.3127 3.6609 0.0712 H 0 0 0 0 0 0 4.1228 1.8869 -1.4341 H 0 0 0 0 0 0 4.8363 -0.3088 -0.4950 H 0 0 0 0 0 0 0.9363 -0.8411 1.2434 H 0 0 0 0 0 0 0.2071 1.3315 0.3256 H 0 0 0 0 0 0 2.8390 -4.3326 0.2540 H 0 0 0 0 0 0 4.5068 -3.2131 -1.3236 H 0 0 0 0 0 0 1.0875 -1.9994 -3.3430 H 0 0 0 0 0 0 0.8619 -2.7712 -1.6875 H 0 0 0 0 0 0 4.9148 -4.1037 -3.5327 H 0 0 0 0 0 0 6.4414 -3.3773 -5.2940 H 0 0 0 0 0 0 4.3731 0.4145 -5.5223 H 0 0 0 0 0 0 2.8442 -0.3257 -3.7299 H 0 0 0 0 0 0 8.0859 -1.9984 -6.2414 H 0 0 0 0 0 0 6.9879 -2.6687 -7.4610 H 0 0 0 0 0 0 6.9527 0.5924 -7.9451 H 0 0 0 0 0 0 8.2268 0.7370 -9.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 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 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 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 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03575230 > -22.4156 > 7.44874e-05 > 1 > 13_R_10_14_37 > 13_R_10_14_37 > ZINC03575230-375 $$$$ ZINC03577109 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 4.7583 -11.4836 -2.6244 C 0 0 0 0 0 0 4.9244 -10.4471 -1.5319 C 0 0 0 0 0 0 5.4716 -10.8114 -0.2883 C 0 0 0 0 0 0 5.6207 -9.8450 0.7214 C 0 0 0 0 0 0 5.2263 -8.5059 0.5056 C 0 0 0 0 0 0 4.6702 -8.1309 -0.7445 C 0 0 0 0 0 0 4.5251 -9.1148 -1.7561 C 0 0 0 0 0 0 4.2944 -6.8152 -0.9149 O 0 0 0 0 0 0 3.7212 -6.4171 -2.1596 C 0 0 0 0 0 0 3.3743 -4.9271 -2.1069 C 0 0 0 0 0 0 2.8624 -4.3650 -3.0755 O 0 0 0 0 0 0 3.6514 -4.2760 -0.9722 N 0 0 0 0 0 0 3.3673 -2.9227 -0.8258 N 0 0 0 0 0 0 3.4881 -2.2482 0.3790 C 0 0 0 0 0 0 3.8942 -2.8311 1.5233 C 0 0 0 0 0 0 3.0776 -0.8320 0.3302 C 0 0 0 0 0 0 2.3390 -0.2565 1.3862 C 0 0 0 0 0 0 1.9575 1.0982 1.3403 C 0 0 0 0 0 0 2.3092 1.9106 0.2453 C 0 0 0 0 0 0 3.0578 1.3390 -0.8124 C 0 0 0 0 0 0 3.4371 -0.0168 -0.7657 C 0 0 0 0 0 0 1.8951 3.2237 0.2833 O 0 0 0 0 0 0 2.2423 4.0696 -0.8136 C 0 0 0 0 0 0 1.6849 5.4731 -0.5664 C 0 0 0 0 0 0 1.8670 6.3795 -1.3698 O 0 0 0 0 0 0 0.9965 5.6707 0.5517 N 0 0 0 0 0 0 5.4071 -7.4871 1.6315 C 0 0 0 0 0 0 4.5497 -7.8434 2.8558 C 0 0 0 0 0 0 6.8874 -7.3172 2.0073 C 0 0 0 0 0 0 3.7359 -11.8621 -2.6314 H 0 0 0 0 0 0 4.9726 -11.0522 -3.6027 H 0 0 0 0 0 0 5.4347 -12.3255 -2.4742 H 0 0 0 0 0 0 5.7787 -11.8305 -0.1017 H 0 0 0 0 0 0 6.0426 -10.1391 1.6709 H 0 0 0 0 0 0 4.1064 -8.8716 -2.7202 H 0 0 0 0 0 0 2.8078 -6.9780 -2.3622 H 0 0 0 0 0 0 4.4227 -6.5815 -2.9786 H 0 0 0 0 0 0 4.0756 -4.7466 -0.1861 H 0 0 0 0 0 0 2.9257 -2.4840 -1.6282 H 0 0 0 0 0 0 4.1727 -3.8719 1.5779 H 0 0 0 0 0 0 3.9599 -2.2654 2.4414 H 0 0 0 0 0 0 2.0480 -0.8572 2.2352 H 0 0 0 0 0 0 1.3871 1.5179 2.1554 H 0 0 0 0 0 0 3.3593 1.9175 -1.6720 H 0 0 0 0 0 0 4.0218 -0.4260 -1.5768 H 0 0 0 0 0 0 3.3258 4.1395 -0.9217 H 0 0 0 0 0 0 1.8227 3.6881 -1.7458 H 0 0 0 0 0 0 0.8817 4.8838 1.1734 H 0 0 0 0 0 0 0.6162 6.5819 0.7439 H 0 0 0 0 0 0 5.0644 -6.5117 1.2892 H 0 0 0 0 0 0 4.8422 -8.7986 3.2921 H 0 0 0 0 0 0 4.6394 -7.0845 3.6333 H 0 0 0 0 0 0 3.4958 -7.9126 2.5840 H 0 0 0 0 0 0 7.4760 -7.0196 1.1388 H 0 0 0 0 0 0 7.0138 -6.5472 2.7688 H 0 0 0 0 0 0 7.3167 -8.2399 2.3978 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 27 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 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 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 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 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 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 50 1 0 0 0 28 51 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 56 1 0 0 0 M END > ZINC03577109 > -20.8373 > 8.6419e-05 > 1 > ZINC03577109-376 $$$$ ZINC03577116 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 4.1922 -12.9364 1.0369 C 0 0 0 0 0 0 5.3581 -12.2977 0.2568 C 0 0 0 0 0 0 5.5891 -13.1409 -1.0160 C 0 0 0 0 0 0 6.6425 -12.3695 1.1059 C 0 0 0 0 0 0 5.0263 -10.8260 -0.0505 C 0 0 0 0 0 0 4.7884 -9.9279 1.0151 C 0 0 0 0 0 0 4.4826 -8.5761 0.7702 C 0 0 0 0 0 0 4.4053 -8.0809 -0.5442 C 0 0 0 0 0 0 4.6418 -8.9718 -1.6182 C 0 0 0 0 0 0 4.9477 -10.3247 -1.3724 C 0 0 0 0 0 0 4.1007 -6.7460 -0.6928 O 0 0 0 0 0 0 4.0202 -6.2180 -2.0166 C 0 0 0 0 0 0 3.6744 -4.7278 -1.9601 C 0 0 0 0 0 0 3.5573 -4.0719 -2.9958 O 0 0 0 0 0 0 3.5089 -4.1798 -0.7514 N 0 0 0 0 0 0 3.1910 -2.8329 -0.6098 N 0 0 0 0 0 0 2.8472 -2.2554 0.6025 C 0 0 0 0 0 0 2.7912 -2.9348 1.7639 C 0 0 0 0 0 0 2.4846 -0.8279 0.5179 C 0 0 0 0 0 0 1.4016 -0.3116 1.2614 C 0 0 0 0 0 0 1.0649 1.0535 1.1854 C 0 0 0 0 0 0 1.8033 1.9353 0.3729 C 0 0 0 0 0 0 2.8961 1.4228 -0.3680 C 0 0 0 0 0 0 3.2306 0.0565 -0.2921 C 0 0 0 0 0 0 1.4046 3.2535 0.3588 O 0 0 0 0 0 0 2.1394 4.1689 -0.4546 C 0 0 0 0 0 0 1.5289 5.5658 -0.3223 C 0 0 0 0 0 0 1.9995 6.5241 -0.9226 O 0 0 0 0 0 0 0.4700 5.6993 0.4677 N 0 0 0 0 0 0 3.2633 -12.8824 0.4677 H 0 0 0 0 0 0 4.3843 -13.9882 1.2514 H 0 0 0 0 0 0 4.0168 -12.4431 1.9927 H 0 0 0 0 0 0 6.4248 -12.7613 -1.6051 H 0 0 0 0 0 0 5.8217 -14.1770 -0.7676 H 0 0 0 0 0 0 4.7044 -13.1593 -1.6536 H 0 0 0 0 0 0 6.5321 -11.8611 2.0636 H 0 0 0 0 0 0 6.9203 -13.4014 1.3229 H 0 0 0 0 0 0 7.4823 -11.9063 0.5867 H 0 0 0 0 0 0 4.8387 -10.2699 2.0378 H 0 0 0 0 0 0 4.3055 -7.9114 1.6027 H 0 0 0 0 0 0 4.5955 -8.6458 -2.6457 H 0 0 0 0 0 0 5.1189 -10.9601 -2.2270 H 0 0 0 0 0 0 3.2465 -6.7306 -2.5900 H 0 0 0 0 0 0 4.9725 -6.3325 -2.5363 H 0 0 0 0 0 0 3.6120 -4.7221 0.0942 H 0 0 0 0 0 0 3.0827 -2.3210 -1.4802 H 0 0 0 0 0 0 3.0292 -3.9846 1.8342 H 0 0 0 0 0 0 2.5048 -2.4425 2.6820 H 0 0 0 0 0 0 0.8123 -0.9656 1.8868 H 0 0 0 0 0 0 0.2287 1.4275 1.7571 H 0 0 0 0 0 0 3.4994 2.0551 -1.0010 H 0 0 0 0 0 0 4.0785 -0.3077 -0.8539 H 0 0 0 0 0 0 3.1835 4.2142 -0.1412 H 0 0 0 0 0 0 2.1027 3.8714 -1.5037 H 0 0 0 0 0 0 0.1302 4.8717 0.9351 H 0 0 0 0 0 0 0.0447 6.6044 0.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 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 12 13 1 0 0 0 12 43 1 0 0 0 12 44 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 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 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 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 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 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03577116 > -24.2866 > 8.02787e-05 > 1 > ZINC03577116-377 $$$$ ZINC03577404 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 8.8639 -7.8405 -0.2882 C 0 0 0 0 0 0 7.4728 -7.5701 -0.2121 O 0 0 0 0 0 0 6.5989 -8.6390 -0.1576 C 0 0 0 0 0 0 7.0090 -9.9961 -0.1726 C 0 0 0 0 0 0 6.0567 -11.0319 -0.1139 C 0 0 0 0 0 0 4.6857 -10.7259 -0.0395 C 0 0 0 0 0 0 4.2667 -9.3829 -0.0238 C 0 0 0 0 0 0 5.2180 -8.3418 -0.0826 C 0 0 0 0 0 0 4.8453 -7.0508 -0.0692 N 0 0 0 0 0 0 3.5164 -6.4674 0.0013 C 0 0 0 0 0 0 3.5530 -4.9384 -0.0077 C 0 0 0 0 0 0 4.6293 -4.3389 -0.0694 O 0 0 0 0 0 0 2.3822 -4.2980 0.0548 N 0 0 0 0 0 0 2.3441 -2.9086 0.0528 N 0 0 0 0 0 0 1.1706 -2.1753 -0.0286 C 0 0 0 0 0 0 -0.0533 -2.7304 -0.1160 C 0 0 0 0 0 0 1.3665 -0.7135 -0.0702 C 0 0 0 0 0 0 0.5895 0.0964 -0.9261 C 0 0 0 0 0 0 0.7729 1.4922 -0.9554 C 0 0 0 0 0 0 1.7290 2.1125 -0.1283 C 0 0 0 0 0 0 2.5047 1.3042 0.7382 C 0 0 0 0 0 0 2.3211 -0.0922 0.7651 C 0 0 0 0 0 0 1.8412 3.4820 -0.2216 O 0 0 0 0 0 0 2.8008 4.1356 0.6099 C 0 0 0 0 0 0 2.7577 5.6420 0.3443 C 0 0 0 0 0 0 3.4841 6.4159 0.9555 O 0 0 0 0 0 0 1.9033 6.0779 -0.5739 N 0 0 0 0 0 0 9.4110 -6.8985 -0.3240 H 0 0 0 0 0 0 9.2117 -8.3901 0.5875 H 0 0 0 0 0 0 9.1126 -8.4002 -1.1908 H 0 0 0 0 0 0 8.0508 -10.2695 -0.2289 H 0 0 0 0 0 0 6.3797 -12.0629 -0.1259 H 0 0 0 0 0 0 3.9546 -11.5198 0.0057 H 0 0 0 0 0 0 3.2119 -9.1625 0.0335 H 0 0 0 0 0 0 5.5937 -6.3626 -0.1149 H 0 0 0 0 0 0 3.0220 -6.8043 0.9133 H 0 0 0 0 0 0 2.9250 -6.8124 -0.8477 H 0 0 0 0 0 0 1.4937 -4.7697 0.1119 H 0 0 0 0 0 0 3.2511 -2.4563 -0.0201 H 0 0 0 0 0 0 -0.2091 -3.7975 -0.1123 H 0 0 0 0 0 0 -0.9377 -2.1141 -0.1901 H 0 0 0 0 0 0 -0.1455 -0.3518 -1.5780 H 0 0 0 0 0 0 0.1730 2.0936 -1.6220 H 0 0 0 0 0 0 3.2468 1.7278 1.3973 H 0 0 0 0 0 0 2.9140 -0.6857 1.4458 H 0 0 0 0 0 0 2.5824 3.9617 1.6647 H 0 0 0 0 0 0 3.8082 3.7739 0.3982 H 0 0 0 0 0 0 1.3317 5.3902 -1.0420 H 0 0 0 0 0 0 1.8507 7.0626 -0.7728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 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 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 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 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03577404 > -30.7848 > 0.000124278 > 1 > ZINC03577404-378 $$$$ ZINC03582941 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7562 3.7253 1.7377 C 0 0 0 0 0 0 -1.6118 3.6960 2.8546 C 0 0 0 0 0 0 -2.4775 2.6025 3.0443 C 0 0 0 0 0 0 -2.4923 1.5416 2.1192 C 0 0 0 0 0 0 -1.6397 1.5661 0.9846 C 0 0 0 0 0 0 -0.7688 2.6652 0.8103 C 0 0 0 0 0 0 -1.6368 0.5566 0.0764 N 0 0 0 0 0 0 -0.4023 -0.0800 -0.3757 C 0 0 0 0 0 0 -0.3977 -1.5777 -0.0144 C 0 0 0 0 0 0 -2.8800 -1.5771 -0.0221 C 0 0 0 0 0 0 -2.8613 -0.0865 -0.3984 C 0 0 0 0 0 0 -1.6470 -3.7195 -0.3119 C 0 0 0 0 0 0 -1.9828 -4.3391 -1.6627 C 0 0 0 0 0 0 -2.0669 -3.5881 -2.6322 O 0 0 0 0 0 0 -2.1676 -5.6609 -1.7359 N 0 0 0 0 0 0 -2.4910 -6.3490 -2.9831 C 0 0 0 0 0 0 -2.6302 -7.8640 -2.7707 C 0 0 0 0 0 0 -2.9665 -8.5805 -4.0639 C 0 0 0 0 0 0 -4.3154 -8.7784 -4.4336 C 0 0 0 0 0 0 -4.6274 -9.4257 -5.6461 C 0 0 0 0 0 0 -3.5899 -9.8699 -6.4870 C 0 0 0 0 0 0 -2.2426 -9.6860 -6.1216 C 0 0 0 0 0 0 -1.9313 -9.0388 -4.9088 C 0 0 0 0 0 0 -4.0013 -10.6861 -8.0262 S 0 0 0 0 0 0 -4.8156 -9.7845 -8.8501 O 0 0 0 0 0 0 -2.7893 -11.3248 -8.5546 O 0 0 0 0 0 0 -5.0214 -11.9491 -7.5256 N 0 0 0 0 0 0 -3.3071 0.4807 2.3454 F 0 0 0 0 0 0 -0.0930 4.5664 1.5891 H 0 0 0 0 0 0 -1.6037 4.5105 3.5659 H 0 0 0 0 0 0 -3.1298 2.5725 3.9048 H 0 0 0 0 0 0 -0.1155 2.7184 -0.0483 H 0 0 0 0 0 0 -0.3095 0.0551 -1.4551 H 0 0 0 0 0 0 0.4711 0.4010 0.0693 H 0 0 0 0 0 0 -0.3124 -1.6945 1.0676 H 0 0 0 0 0 0 0.4785 -2.0541 -0.4574 H 0 0 0 0 0 0 -2.9759 -1.6885 1.0592 H 0 0 0 0 0 0 -3.7535 -2.0542 -0.4698 H 0 0 0 0 0 0 -3.7501 0.4161 -0.0118 H 0 0 0 0 0 0 -2.9132 0.0267 -1.4830 H 0 0 0 0 0 0 -0.6680 -4.0888 -0.0023 H 0 0 0 0 0 0 -2.3678 -4.0324 0.4455 H 0 0 0 0 0 0 -2.0822 -6.2325 -0.9072 H 0 0 0 0 0 0 -3.4199 -5.9451 -3.3913 H 0 0 0 0 0 0 -1.7122 -6.1488 -3.7221 H 0 0 0 0 0 0 -1.7049 -8.2800 -2.3690 H 0 0 0 0 0 0 -3.4096 -8.0770 -2.0374 H 0 0 0 0 0 0 -5.1178 -8.4333 -3.7972 H 0 0 0 0 0 0 -5.6539 -9.5810 -5.9471 H 0 0 0 0 0 0 -1.4580 -10.0363 -6.7773 H 0 0 0 0 0 0 -0.8950 -8.8944 -4.6380 H 0 0 0 0 0 0 -5.5204 -12.2920 -8.3441 H 0 0 0 0 0 0 -4.4486 -12.6889 -7.1258 H 0 0 0 0 0 0 -1.6378 -2.2464 -0.4841 N 0 3 0 0 0 0 -1.6515 -2.1612 -1.4990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 54 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 12 54 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 18 1 0 0 0 17 46 1 0 0 0 17 47 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 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03582941 > 3.65976 > 0.000122814 > 1 > ZINC03582941-379 $$$$ ZINC03584153 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.7771 1.6745 0.8278 C 0 0 0 0 0 0 -1.1085 -0.6478 0.2210 C 0 0 0 0 0 0 -1.5588 -0.5648 -1.2240 C 0 0 0 0 0 0 -2.9275 -0.6433 -1.5574 C 0 0 0 0 0 0 -3.3264 -0.5464 -2.9034 C 0 0 0 0 0 0 -2.3658 -0.3721 -3.9183 C 0 0 0 0 0 0 -0.9890 -0.2979 -3.5949 C 0 0 0 0 0 0 -0.5996 -0.3980 -2.2455 C 0 0 0 0 0 0 0.0191 -0.1278 -4.5155 O 0 0 0 0 0 0 -0.3286 -0.0867 -5.8930 C 0 0 0 0 0 0 0.1754 0.6061 1.9358 C 0 0 0 0 0 0 1.6287 0.4929 1.4887 C 0 0 0 0 0 0 1.8681 0.5971 0.2885 O 0 0 0 0 0 0 2.5724 0.2878 2.4128 N 0 0 0 0 0 0 3.9905 0.1671 2.0832 C 0 0 0 0 0 0 4.8445 -0.0509 3.3414 C 0 0 0 0 0 0 6.3165 -0.1810 3.0019 C 0 0 0 0 0 0 6.8693 -1.4510 2.7239 C 0 0 0 0 0 0 8.2329 -1.5705 2.3880 C 0 0 0 0 0 0 9.0391 -0.4177 2.3280 C 0 0 0 0 0 0 8.4987 0.8501 2.6133 C 0 0 0 0 0 0 7.1351 0.9690 2.9490 C 0 0 0 0 0 0 10.7720 -0.5535 1.8998 S 0 0 0 0 0 0 11.1613 -1.9675 1.9724 O 0 0 0 0 0 0 11.0412 0.2567 0.7057 O 0 0 0 0 0 0 11.5466 0.2173 3.2007 N 0 0 0 0 0 0 -1.3912 2.6535 1.1158 H 0 0 0 0 0 0 -2.2878 1.8060 -0.1273 H 0 0 0 0 0 0 -2.5169 1.3682 1.5688 H 0 0 0 0 0 0 -0.2801 -1.3578 0.2669 H 0 0 0 0 0 0 -1.9028 -1.0562 0.8484 H 0 0 0 0 0 0 -3.6830 -0.7839 -0.7965 H 0 0 0 0 0 0 -4.3736 -0.6102 -3.1655 H 0 0 0 0 0 0 -2.7106 -0.3026 -4.9396 H 0 0 0 0 0 0 0.4562 -0.3486 -2.0133 H 0 0 0 0 0 0 -0.9736 0.7640 -6.1169 H 0 0 0 0 0 0 0.5770 0.0219 -6.4900 H 0 0 0 0 0 0 -0.8217 -1.0073 -6.2086 H 0 0 0 0 0 0 0.0879 1.5147 2.5337 H 0 0 0 0 0 0 -0.1063 -0.2333 2.5738 H 0 0 0 0 0 0 2.3235 0.2183 3.3894 H 0 0 0 0 0 0 4.1336 -0.6643 1.3896 H 0 0 0 0 0 0 4.3219 1.0682 1.5626 H 0 0 0 0 0 0 4.7167 0.7789 4.0382 H 0 0 0 0 0 0 4.5247 -0.9507 3.8692 H 0 0 0 0 0 0 6.2548 -2.3392 2.7609 H 0 0 0 0 0 0 8.6647 -2.5369 2.1693 H 0 0 0 0 0 0 9.1383 1.7201 2.5632 H 0 0 0 0 0 0 6.7258 1.9470 3.1589 H 0 0 0 0 0 0 11.5528 -0.4173 3.9959 H 0 0 0 0 0 0 12.4992 0.4340 2.9142 H 0 0 0 0 0 0 -0.6796 0.6819 0.7242 N 0 3 2 0 0 0 -0.0173 1.0136 0.0247 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 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 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 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 11 52 1 0 0 0 12 13 2 0 0 0 12 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 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 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03584153 > 52_R_11_2_1_53 > -26.8981 > 0.000128259 > 1 > 52_R_11_2_1_53 > 52_R_11_2_1_53 > ZINC03584153-380 $$$$ ZINC03584472 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -6.4660 1.8941 1.2815 C 0 0 0 0 0 0 -5.9836 0.7879 0.3226 C 0 0 0 0 0 0 -6.9545 0.7522 -0.8777 C 0 0 0 0 0 0 -6.0687 -0.5775 1.0331 C 0 0 0 0 0 0 -4.5257 1.0648 -0.0908 C 0 0 0 0 0 0 -3.5211 1.1214 0.9031 C 0 0 0 0 0 0 -2.1790 1.3763 0.5670 C 0 0 0 0 0 0 -1.8146 1.5768 -0.7797 C 0 0 0 0 0 0 -2.8058 1.5320 -1.7811 C 0 0 0 0 0 0 -4.1474 1.2769 -1.4390 C 0 0 0 0 0 0 -0.3640 1.8247 -1.1405 C 0 0 0 0 0 0 0.0641 -0.4324 -2.1032 C 0 0 0 0 0 0 1.8810 0.7880 -0.9229 C 0 0 0 0 0 0 2.2065 0.8961 0.5630 C 0 0 0 0 0 0 1.3022 0.6791 1.3657 O 0 0 0 0 0 0 3.4517 1.2187 0.9266 N 0 0 0 0 0 0 3.8616 1.3457 2.3230 C 0 0 0 0 0 0 5.3498 1.7073 2.4428 C 0 0 0 0 0 0 5.7758 1.8451 3.8914 C 0 0 0 0 0 0 5.6908 3.0981 4.5381 C 0 0 0 0 0 0 6.0662 3.2225 5.8910 C 0 0 0 0 0 0 6.5228 2.0911 6.5940 C 0 0 0 0 0 0 6.6204 0.8414 5.9542 C 0 0 0 0 0 0 6.2448 0.7176 4.6015 C 0 0 0 0 0 0 6.9989 2.2328 8.3138 S 0 0 0 0 0 0 7.1223 3.6573 8.6480 O 0 0 0 0 0 0 6.1765 1.3233 9.1207 O 0 0 0 0 0 0 8.5782 1.6063 8.3241 N 0 0 0 0 0 0 -6.4025 2.8770 0.8132 H 0 0 0 0 0 0 -7.5049 1.7406 1.5763 H 0 0 0 0 0 0 -5.8790 1.9317 2.1990 H 0 0 0 0 0 0 -6.6910 -0.0309 -1.5895 H 0 0 0 0 0 0 -7.9765 0.5517 -0.5529 H 0 0 0 0 0 0 -6.9758 1.7040 -1.4099 H 0 0 0 0 0 0 -5.4722 -0.6076 1.9446 H 0 0 0 0 0 0 -7.0947 -0.8131 1.3191 H 0 0 0 0 0 0 -5.7186 -1.3819 0.3855 H 0 0 0 0 0 0 -3.7793 0.9737 1.9423 H 0 0 0 0 0 0 -1.4427 1.4191 1.3591 H 0 0 0 0 0 0 -2.5572 1.6959 -2.8204 H 0 0 0 0 0 0 -4.8755 1.2547 -2.2360 H 0 0 0 0 0 0 0.0281 2.5627 -0.4379 H 0 0 0 0 0 0 -0.2843 2.2687 -2.1344 H 0 0 0 0 0 0 0.6050 -1.3668 -1.9469 H 0 0 0 0 0 0 -0.9990 -0.6757 -2.0744 H 0 0 0 0 0 0 0.3010 -0.0642 -3.1024 H 0 0 0 0 0 0 2.4450 -0.0577 -1.3197 H 0 0 0 0 0 0 2.2055 1.6792 -1.4628 H 0 0 0 0 0 0 4.1619 1.3786 0.2262 H 0 0 0 0 0 0 3.2541 2.1101 2.8123 H 0 0 0 0 0 0 3.6653 0.4080 2.8475 H 0 0 0 0 0 0 5.9677 0.9450 1.9658 H 0 0 0 0 0 0 5.5585 2.6444 1.9243 H 0 0 0 0 0 0 5.3343 3.9692 4.0069 H 0 0 0 0 0 0 6.0008 4.1757 6.3965 H 0 0 0 0 0 0 6.9764 -0.0119 6.5142 H 0 0 0 0 0 0 6.3150 -0.2472 4.1197 H 0 0 0 0 0 0 9.2087 2.3114 7.9494 H 0 0 0 0 0 0 8.8232 1.3898 9.2882 H 0 0 0 0 0 0 0.4200 0.5663 -1.0656 N 0 3 1 0 0 0 0.1783 0.1768 -0.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 60 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 60 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 60 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 18 1 0 0 0 17 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 19 24 2 0 0 0 19 20 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 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03584472 > 60_R_13_11_12_61 > -32.3506 > 8.4145e-05 > 1 > 60_R_13_11_12_61 > 60_R_13_11_12_61 > ZINC03584472-381 $$$$ ZINC03588045 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.2247 -0.1190 -2.1128 C 0 0 0 0 0 0 -0.4760 1.8473 -0.7526 C 0 0 0 0 0 0 -1.8483 1.3182 -0.3802 C 0 0 0 0 0 0 -2.8944 1.3008 -1.3293 C 0 0 0 0 0 0 -4.1598 0.7891 -0.9795 C 0 0 0 0 0 0 -4.3868 0.2947 0.3215 C 0 0 0 0 0 0 -3.3462 0.3166 1.2689 C 0 0 0 0 0 0 -2.0814 0.8297 0.9240 C 0 0 0 0 0 0 -5.9515 -0.3697 0.7956 S 0 0 0 0 0 0 -7.2019 0.2059 -0.3866 C 0 0 0 0 0 0 1.9103 1.1624 -0.8092 C 0 0 0 0 0 0 2.3121 1.0741 0.6593 C 0 0 0 0 0 0 1.5001 0.5958 1.4476 O 0 0 0 0 0 0 3.5198 1.5159 1.0237 N 0 0 0 0 0 0 3.9962 1.4731 2.4040 C 0 0 0 0 0 0 5.4256 2.0228 2.5240 C 0 0 0 0 0 0 5.9198 1.9853 3.9569 C 0 0 0 0 0 0 5.7083 3.0928 4.8080 C 0 0 0 0 0 0 6.1486 3.0505 6.1462 C 0 0 0 0 0 0 6.7967 1.8979 6.6302 C 0 0 0 0 0 0 7.0206 0.7942 5.7861 C 0 0 0 0 0 0 6.5801 0.8371 4.4480 C 0 0 0 0 0 0 7.3577 1.8281 8.3287 S 0 0 0 0 0 0 7.3120 3.1837 8.8911 O 0 0 0 0 0 0 6.7157 0.6943 9.0047 O 0 0 0 0 0 0 9.0035 1.4374 8.1700 N 0 0 0 0 0 0 0.9077 -0.9694 -2.1421 H 0 0 0 0 0 0 -0.7865 -0.5278 -2.0878 H 0 0 0 0 0 0 0.3407 0.4430 -3.0406 H 0 0 0 0 0 0 -0.1517 2.5120 0.0508 H 0 0 0 0 0 0 -0.5300 2.4572 -1.6562 H 0 0 0 0 0 0 -2.7459 1.6791 -2.3312 H 0 0 0 0 0 0 -4.9481 0.7774 -1.7170 H 0 0 0 0 0 0 -3.5262 -0.0592 2.2671 H 0 0 0 0 0 0 -1.3033 0.8432 1.6762 H 0 0 0 0 0 0 -7.1884 1.2934 -0.4620 H 0 0 0 0 0 0 -7.0302 -0.2220 -1.3741 H 0 0 0 0 0 0 -8.1941 -0.1005 -0.0543 H 0 0 0 0 0 0 2.5684 0.4951 -1.3682 H 0 0 0 0 0 0 2.0605 2.1709 -1.1983 H 0 0 0 0 0 0 4.1547 1.8926 0.3339 H 0 0 0 0 0 0 3.3222 2.0515 3.0395 H 0 0 0 0 0 0 3.9637 0.4444 2.7697 H 0 0 0 0 0 0 6.1105 1.4455 1.9010 H 0 0 0 0 0 0 5.4712 3.0516 2.1633 H 0 0 0 0 0 0 5.2052 3.9780 4.4455 H 0 0 0 0 0 0 5.9879 3.8907 6.8070 H 0 0 0 0 0 0 7.5228 -0.0782 6.1799 H 0 0 0 0 0 0 6.7488 -0.0176 3.8085 H 0 0 0 0 0 0 9.5102 2.2756 7.8948 H 0 0 0 0 0 0 9.3350 1.1048 9.0734 H 0 0 0 0 0 0 0.4932 0.7361 -0.9308 N 0 3 2 0 0 0 0.3778 0.1664 -0.0945 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 52 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 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 11 52 1 0 0 0 12 13 2 0 0 0 12 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 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 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03588045 > 52_R_11_2_1_53 > -25.9646 > 7.83864e-05 > 1 > 52_R_11_2_1_53 > 52_R_11_2_1_53 > ZINC03588045-382 $$$$ ZINC03599114 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0629 1.7746 1.8132 C 0 0 0 0 0 0 -1.3803 1.2723 1.7199 C 0 0 0 0 0 0 -2.3917 1.9739 1.0292 C 0 0 0 0 0 0 -2.0057 3.1804 0.4534 C 0 0 0 0 0 0 -0.6928 3.6881 0.5422 C 0 0 0 0 0 0 0.3087 3.0020 1.2212 C 0 0 0 0 0 0 -0.6160 4.8877 -0.1191 N 0 0 0 0 0 0 0.2219 5.4425 -0.1945 H 0 0 0 0 0 0 -1.8478 5.1164 -0.6042 C 0 0 0 0 0 0 -2.6626 4.1116 -0.2661 N 0 0 0 0 0 0 -3.8843 4.3128 -0.7328 C 0 0 0 0 0 0 -3.8458 5.4869 -1.3906 N 0 0 0 0 0 0 -2.5180 5.9981 -1.2995 N 0 0 0 0 0 0 -5.2659 3.2400 -0.5177 S 0 0 0 0 0 0 -6.4942 4.1936 -1.4755 C 0 0 0 0 0 0 -7.8868 3.5660 -1.5346 C 0 0 0 0 0 0 -8.7871 4.1286 -2.1510 O 0 0 0 0 0 0 -8.0739 2.4044 -0.8950 N 0 0 0 0 0 0 -9.3261 1.6575 -0.8643 C 0 0 0 0 0 0 -10.3386 2.2774 0.1136 C 0 0 0 0 0 0 -11.6296 1.4833 0.1719 C 0 0 0 0 0 0 -12.6267 1.6909 -0.8063 C 0 0 0 0 0 0 -13.8255 0.9511 -0.7625 C 0 0 0 0 0 0 -14.0206 0.0037 0.2610 C 0 0 0 0 0 0 -13.0336 -0.2061 1.2423 C 0 0 0 0 0 0 -11.8347 0.5334 1.1965 C 0 0 0 0 0 0 -15.5440 -0.9331 0.3447 S 0 0 0 0 0 0 -16.4881 -0.3959 -0.6436 O 0 0 0 0 0 0 -15.2346 -2.3670 0.4075 O 0 0 0 0 0 0 -16.1640 -0.5028 1.8669 N 0 0 0 0 0 0 0.6811 1.2048 2.3516 H 0 0 0 0 0 0 -1.6196 0.3281 2.1882 H 0 0 0 0 0 0 -3.3978 1.5883 0.9588 H 0 0 0 0 0 0 1.3189 3.3769 1.2984 H 0 0 0 0 0 0 -6.5884 5.1916 -1.0460 H 0 0 0 0 0 0 -6.1332 4.3202 -2.4969 H 0 0 0 0 0 0 -7.2682 2.0182 -0.4230 H 0 0 0 0 0 0 -9.7507 1.6119 -1.8693 H 0 0 0 0 0 0 -9.1082 0.6297 -0.5728 H 0 0 0 0 0 0 -9.9076 2.3418 1.1134 H 0 0 0 0 0 0 -10.5732 3.3010 -0.1836 H 0 0 0 0 0 0 -12.4735 2.4162 -1.5937 H 0 0 0 0 0 0 -14.5926 1.1036 -1.5081 H 0 0 0 0 0 0 -13.2073 -0.9367 2.0192 H 0 0 0 0 0 0 -11.0772 0.3669 1.9490 H 0 0 0 0 0 0 -16.5304 0.4445 1.8091 H 0 0 0 0 0 0 -16.9059 -1.1590 2.0997 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03599114 > -17.8071 > 0.000162708 > 1 > ZINC03599114-383 $$$$ ZINC03600291 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.4452 -1.5627 -7.1273 C 0 0 0 0 0 0 -1.1802 -2.2072 -7.1178 O 0 0 0 0 0 0 -1.0801 -3.4590 -7.6908 C 0 0 0 0 0 0 -2.1434 -4.0936 -8.3822 C 0 0 0 0 0 0 -1.9715 -5.3746 -8.9407 C 0 0 0 0 0 0 -0.7389 -6.0393 -8.8153 C 0 0 0 0 0 0 0.3236 -5.4182 -8.1348 C 0 0 0 0 0 0 0.1594 -4.1328 -7.5768 C 0 0 0 0 0 0 1.3209 -3.4767 -6.8405 C 0 0 0 0 0 0 1.2001 -3.4900 -5.3863 N 0 0 0 0 0 0 0.9598 -4.5550 -4.6108 C 0 0 0 0 0 0 1.0411 -5.7108 -5.0174 O 0 0 0 0 0 0 0.5883 -4.2915 -3.1518 C 0 0 0 0 0 0 0.6156 -2.5318 -2.6599 S 0 0 0 0 0 0 0.0802 -2.7106 -0.9895 C 0 0 0 0 0 0 -0.1768 -3.8598 -0.3611 N 0 0 0 0 0 0 -0.5600 -3.5110 0.9301 N 0 0 0 0 0 0 -0.4971 -2.1730 1.0056 C 0 0 0 0 0 0 -0.1180 -1.6632 -0.1802 N 0 0 0 0 0 0 0.0415 -0.3000 -0.5201 N 0 0 0 0 0 0 -0.8329 -1.4201 2.2144 C 0 0 0 0 0 0 -2.0680 -1.6872 2.8438 C 0 0 0 0 0 0 -2.4459 -0.9903 4.0053 C 0 0 0 0 0 0 -1.5845 -0.0206 4.5463 C 0 0 0 0 0 0 -0.3464 0.2466 3.9316 C 0 0 0 0 0 0 0.0491 -0.4519 2.7612 C 0 0 0 0 0 0 1.2591 -0.2386 2.1300 O 0 0 0 0 0 0 2.2091 0.6136 2.7544 C 0 0 0 0 0 0 -3.2033 -2.1638 -6.6232 H 0 0 0 0 0 0 -2.3694 -0.6148 -6.5946 H 0 0 0 0 0 0 -2.7728 -1.3435 -8.1443 H 0 0 0 0 0 0 -3.1054 -3.6198 -8.4983 H 0 0 0 0 0 0 -2.7896 -5.8509 -9.4610 H 0 0 0 0 0 0 -0.6089 -7.0275 -9.2325 H 0 0 0 0 0 0 1.2632 -5.9396 -8.0223 H 0 0 0 0 0 0 1.4148 -2.4436 -7.1762 H 0 0 0 0 0 0 2.2534 -3.9714 -7.1154 H 0 0 0 0 0 0 1.1026 -2.5948 -4.9301 H 0 0 0 0 0 0 1.2729 -4.8540 -2.5160 H 0 0 0 0 0 0 -0.4100 -4.6963 -2.9819 H 0 0 0 0 0 0 0.5767 0.1167 0.2315 H 0 0 0 0 0 0 0.6146 -0.2752 -1.3521 H 0 0 0 0 0 0 -2.7280 -2.4357 2.4281 H 0 0 0 0 0 0 -3.3940 -1.2014 4.4794 H 0 0 0 0 0 0 -1.8714 0.5171 5.4386 H 0 0 0 0 0 0 0.2841 0.9958 4.3845 H 0 0 0 0 0 0 3.1280 0.6174 2.1682 H 0 0 0 0 0 0 1.8486 1.6418 2.8065 H 0 0 0 0 0 0 2.4609 0.2658 3.7573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 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 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 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03600291 > 13.2347 > 0.000107627 > 1 > ZINC03600291-384 $$$$ ZINC03625422 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -2.1454 3.2175 4.1908 C 0 0 0 0 0 0 -2.2824 4.7235 3.9021 C 0 0 0 0 0 0 -1.0892 5.4736 4.5086 C 0 0 0 0 0 0 -3.5976 5.2949 4.4640 C 0 0 0 0 0 0 -2.1612 4.9564 2.5015 O 0 0 0 0 0 0 -3.2439 4.5749 1.6540 C 0 0 0 0 0 0 -2.7415 4.4767 0.2000 C 0 0 1 0 0 0 -3.5222 4.0069 -0.4012 H 0 0 0 0 0 0 -2.4335 5.8202 -0.4730 C 0 0 0 0 0 0 -1.2696 6.1351 -0.7261 O 0 0 0 0 0 0 -3.4709 6.6067 -0.7847 N 0 0 0 0 0 0 -3.3290 7.9063 -1.4296 C 0 0 0 0 0 0 -4.6752 8.6415 -1.4927 C 0 0 0 0 0 0 -4.5525 9.9950 -2.1652 C 0 0 0 0 0 0 -4.2063 11.1350 -1.4069 C 0 0 0 0 0 0 -4.0812 12.3915 -2.0325 C 0 0 0 0 0 0 -4.3021 12.5081 -3.4168 C 0 0 0 0 0 0 -4.6697 11.3798 -4.1705 C 0 0 0 0 0 0 -4.7838 10.1211 -3.5523 C 0 0 0 0 0 0 -4.9414 11.5331 -5.4967 O 0 0 0 0 0 0 -4.1343 13.7016 -4.0528 O 0 0 0 0 0 0 -1.5589 3.6330 0.1467 N 0 0 0 0 0 0 -1.5495 2.3030 0.2182 C 0 0 0 0 0 0 -2.5774 1.6283 0.2503 O 0 0 0 0 0 0 -0.1954 1.6589 0.1957 C 0 0 0 0 0 0 0.9254 2.2953 0.7846 C 0 0 0 0 0 0 2.1874 1.6676 0.7745 C 0 0 0 0 0 0 2.3246 0.3990 0.1856 C 0 0 0 0 0 0 1.2178 -0.2477 -0.3858 C 0 0 0 0 0 0 -0.0435 0.3771 -0.3788 C 0 0 0 0 0 0 1.4011 -1.4845 -0.9368 O 0 0 0 0 0 0 3.5164 -0.2506 0.1507 O 0 0 0 0 0 0 -1.2423 2.8116 3.7335 H 0 0 0 0 0 0 -2.0842 3.0277 5.2627 H 0 0 0 0 0 0 -2.9894 2.6408 3.8145 H 0 0 0 0 0 0 -1.1382 6.5395 4.2836 H 0 0 0 0 0 0 -1.0557 5.3645 5.5929 H 0 0 0 0 0 0 -0.1454 5.1007 4.1091 H 0 0 0 0 0 0 -4.4707 4.7619 4.0879 H 0 0 0 0 0 0 -3.6227 5.2186 5.5515 H 0 0 0 0 0 0 -3.7110 6.3484 4.2064 H 0 0 0 0 0 0 -4.0550 5.2994 1.7344 H 0 0 0 0 0 0 -3.6567 3.6106 1.9478 H 0 0 0 0 0 0 -4.3997 6.2854 -0.5631 H 0 0 0 0 0 0 -2.6010 8.5084 -0.8815 H 0 0 0 0 0 0 -2.9272 7.7657 -2.4349 H 0 0 0 0 0 0 -5.4083 8.0424 -2.0349 H 0 0 0 0 0 0 -5.0750 8.7837 -0.4875 H 0 0 0 0 0 0 -4.0256 11.0513 -0.3447 H 0 0 0 0 0 0 -3.8017 13.2604 -1.4548 H 0 0 0 0 0 0 -5.0595 9.2606 -4.1444 H 0 0 0 0 0 0 -5.3159 12.3880 -5.6528 H 0 0 0 0 0 0 -3.7259 13.5698 -4.8960 H 0 0 0 0 0 0 -0.6904 4.1407 0.0541 H 0 0 0 0 0 0 0.8261 3.2625 1.2570 H 0 0 0 0 0 0 3.0441 2.1517 1.2201 H 0 0 0 0 0 0 -0.9038 -0.1148 -0.8098 H 0 0 0 0 0 0 0.5996 -1.8537 -1.2757 H 0 0 0 0 0 0 3.3363 -1.0731 -0.2905 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 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 9 1 0 0 0 7 22 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 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 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 20 52 1 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 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 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03625422 > 7_S_22_9_6_8 > -70.6715 > 0.000114237 > 1 > 7_S_22_9_6_8 > 7_S_22_9_6_8 > ZINC03625422-385 $$$$ ZINC03633154 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.2867 7.3583 5.4907 C 0 0 0 0 0 0 -3.7140 7.4706 4.0706 C 0 0 0 0 0 0 -4.4620 6.5586 3.0836 C 0 0 0 0 0 0 -3.8574 6.6437 1.6713 C 0 0 0 0 0 0 -1.6507 7.2092 2.6060 C 0 0 0 0 0 0 -2.2125 7.1391 4.0369 C 0 0 0 0 0 0 -1.8345 6.2406 0.3153 C 0 0 0 0 0 0 -0.4635 5.6161 0.2657 C 0 0 0 0 0 0 0.7843 6.1761 0.1532 C 0 0 0 0 0 0 1.7278 5.1507 0.1212 N 0 0 0 0 0 0 1.1295 4.0082 0.2138 N 0 0 0 0 0 0 -0.2006 4.2484 0.3077 N 0 0 0 0 0 0 -1.1173 3.1790 0.4744 C 0 0 0 0 0 0 -0.9268 1.8364 0.0136 C 0 0 0 0 0 0 -1.9616 1.1065 0.3327 N 0 0 0 0 0 0 -2.8286 1.9800 1.0079 O 0 0 0 0 0 0 -2.2777 3.2691 1.0812 N 0 0 0 0 0 0 0.1489 1.2916 -0.6995 N 0 0 0 0 0 0 1.1108 7.6322 0.1130 C 0 0 0 0 0 0 0.2701 8.4929 0.3810 O 0 0 0 0 0 0 2.3697 7.9148 -0.2337 N 0 0 0 0 0 0 2.8254 9.2281 -0.3065 N 0 0 0 0 0 0 4.1732 9.5389 -0.3067 C 0 0 0 0 0 0 4.6880 10.7818 -0.2419 C 0 0 0 0 0 0 6.1861 11.0156 -0.2532 C 0 0 0 0 0 0 3.8407 11.9877 -0.2065 C 0 0 0 0 0 0 2.9007 12.2365 -1.2313 C 0 0 0 0 0 0 2.0916 13.3891 -1.1958 C 0 0 0 0 0 0 2.2180 14.3047 -0.1340 C 0 0 0 0 0 0 3.1559 14.0675 0.8887 C 0 0 0 0 0 0 3.9648 12.9148 0.8505 C 0 0 0 0 0 0 -4.1941 6.3464 5.8876 H 0 0 0 0 0 0 -3.7718 8.0297 6.1797 H 0 0 0 0 0 0 -5.3445 7.6247 5.5137 H 0 0 0 0 0 0 -3.8436 8.5059 3.7476 H 0 0 0 0 0 0 -5.5165 6.8394 3.0470 H 0 0 0 0 0 0 -4.4388 5.5258 3.4369 H 0 0 0 0 0 0 -4.0053 7.6448 1.2607 H 0 0 0 0 0 0 -4.3908 5.9528 1.0156 H 0 0 0 0 0 0 -0.5970 6.9293 2.6326 H 0 0 0 0 0 0 -1.6917 8.2369 2.2393 H 0 0 0 0 0 0 -1.6657 7.8350 4.6765 H 0 0 0 0 0 0 -2.0389 6.1464 4.4566 H 0 0 0 0 0 0 -1.8278 7.2353 -0.1320 H 0 0 0 0 0 0 -2.5015 5.6578 -0.3223 H 0 0 0 0 0 0 0.1521 0.3070 -0.9308 H 0 0 0 0 0 0 0.9905 1.8079 -0.9134 H 0 0 0 0 0 0 3.0368 7.1818 -0.4392 H 0 0 0 0 0 0 2.1423 9.9619 -0.1401 H 0 0 0 0 0 0 4.8248 8.6776 -0.3626 H 0 0 0 0 0 0 6.4640 11.6202 -1.1171 H 0 0 0 0 0 0 6.5050 11.5413 0.6468 H 0 0 0 0 0 0 6.7394 10.0777 -0.3060 H 0 0 0 0 0 0 2.8105 11.5466 -2.0582 H 0 0 0 0 0 0 1.3820 13.5770 -1.9887 H 0 0 0 0 0 0 1.6036 15.1936 -0.1086 H 0 0 0 0 0 0 3.2601 14.7732 1.7005 H 0 0 0 0 0 0 4.6817 12.7431 1.6403 H 0 0 0 0 0 0 -2.4071 6.3146 1.6863 N 0 3 0 0 0 0 -2.3448 5.3794 2.0669 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 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 38 1 0 0 0 4 39 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 59 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 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 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 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 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 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03633154 > 55.9182 > 0.00010355 > 1 > ZINC03633154-386 $$$$ ZINC03633165 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.7233 7.0573 5.3680 C 0 0 0 0 0 0 -4.0544 7.2789 4.0039 C 0 0 0 0 0 0 -4.6435 6.3533 2.9261 C 0 0 0 0 0 0 -3.9406 6.5498 1.5715 C 0 0 0 0 0 0 -1.8699 7.2530 2.7012 C 0 0 0 0 0 0 -2.5319 7.0740 4.0788 C 0 0 0 0 0 0 -1.7925 6.3715 0.3690 C 0 0 0 0 0 0 -0.3736 5.8613 0.4025 C 0 0 0 0 0 0 0.8275 6.5246 0.4133 C 0 0 0 0 0 0 1.8552 5.5828 0.4053 N 0 0 0 0 0 0 1.3494 4.3923 0.4016 N 0 0 0 0 0 0 -0.0000 4.5192 0.4046 N 0 0 0 0 0 0 -0.8339 3.3728 0.4538 C 0 0 0 0 0 0 -0.4982 2.0735 -0.0466 C 0 0 0 0 0 0 -1.4890 1.2484 0.1600 N 0 0 0 0 0 0 -2.4737 2.0160 0.8017 O 0 0 0 0 0 0 -2.0395 3.3400 0.9717 N 0 0 0 0 0 0 0.6694 1.6514 -0.6957 N 0 0 0 0 0 0 1.0304 8.0015 0.4668 C 0 0 0 0 0 0 0.0964 8.7635 0.7196 O 0 0 0 0 0 0 2.2862 8.3912 0.2204 N 0 0 0 0 0 0 2.6925 9.6837 0.2176 N 0 0 0 0 0 0 3.9334 9.9112 -0.0193 C 0 0 0 0 0 0 4.4922 11.2375 -0.0505 C 0 0 0 0 0 0 5.8054 11.4073 -0.3032 C 0 0 0 0 0 0 6.5148 12.6974 -0.3671 C 0 0 0 0 0 0 5.8611 13.9358 -0.1656 C 0 0 0 0 0 0 6.5801 15.1453 -0.2357 C 0 0 0 0 0 0 7.9605 15.1317 -0.5079 C 0 0 0 0 0 0 8.6206 13.9058 -0.7099 C 0 0 0 0 0 0 7.9004 12.6974 -0.6395 C 0 0 0 0 0 0 -4.5756 6.0398 5.7328 H 0 0 0 0 0 0 -4.3223 7.7377 6.1208 H 0 0 0 0 0 0 -5.7986 7.2347 5.3156 H 0 0 0 0 0 0 -4.2466 8.3134 3.7106 H 0 0 0 0 0 0 -5.7119 6.5486 2.8148 H 0 0 0 0 0 0 -4.5602 5.3112 3.2411 H 0 0 0 0 0 0 -4.1401 7.5528 1.1883 H 0 0 0 0 0 0 -4.3614 5.8477 0.8493 H 0 0 0 0 0 0 -0.8012 7.0612 2.8018 H 0 0 0 0 0 0 -1.9719 8.2889 2.3710 H 0 0 0 0 0 0 -2.0977 7.7842 4.7854 H 0 0 0 0 0 0 -2.3067 6.0817 4.4740 H 0 0 0 0 0 0 -1.8354 7.3822 -0.0391 H 0 0 0 0 0 0 -2.3586 5.7664 -0.3412 H 0 0 0 0 0 0 0.7700 0.6829 -0.9693 H 0 0 0 0 0 0 1.4774 2.2433 -0.8252 H 0 0 0 0 0 0 2.9846 7.6820 0.0394 H 0 0 0 0 0 0 4.6457 9.1065 -0.2128 H 0 0 0 0 0 0 3.8323 12.0715 0.1324 H 0 0 0 0 0 0 6.4262 10.5392 -0.4804 H 0 0 0 0 0 0 4.8041 13.9809 0.0446 H 0 0 0 0 0 0 6.0711 16.0856 -0.0804 H 0 0 0 0 0 0 8.5117 16.0597 -0.5618 H 0 0 0 0 0 0 9.6806 13.8923 -0.9192 H 0 0 0 0 0 0 8.4248 11.7664 -0.7974 H 0 0 0 0 0 0 -2.4731 6.3394 1.6915 N 0 3 0 0 0 0 -2.3614 5.3972 2.0420 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 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 38 1 0 0 0 4 39 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 57 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 57 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 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 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 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 > ZINC03633165 > 47.3094 > 9.07381e-05 > 1 > ZINC03633165-387 $$$$ ZINC03633199 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.8866 12.7576 -5.2931 C 0 0 0 0 0 0 1.9578 12.1079 -3.9038 C 0 0 0 0 0 0 2.6808 13.0120 -2.8911 C 0 0 0 0 0 0 2.7864 12.3381 -1.5118 C 0 0 0 0 0 0 2.7621 10.1082 -2.5534 C 0 0 0 0 0 0 2.6527 10.7368 -3.9537 C 0 0 0 0 0 0 3.7183 10.4197 -0.2703 C 0 0 0 0 0 0 4.6704 9.2510 -0.2990 C 0 0 0 0 0 0 4.4442 7.8983 -0.2545 C 0 0 0 0 0 0 5.6746 7.2425 -0.2724 N 0 0 0 0 0 0 6.6279 8.1142 -0.3353 N 0 0 0 0 0 0 6.0589 9.3440 -0.3583 N 0 0 0 0 0 0 6.8593 10.5086 -0.4789 C 0 0 0 0 0 0 8.2137 10.6406 -0.0324 C 0 0 0 0 0 0 8.6541 11.8409 -0.2985 N 0 0 0 0 0 0 7.5794 12.4919 -0.9246 O 0 0 0 0 0 0 6.4699 11.6376 -1.0234 N 0 0 0 0 0 0 9.0236 9.7028 0.6213 N 0 0 0 0 0 0 3.1162 7.2186 -0.2340 C 0 0 0 0 0 0 2.0802 7.8447 -0.4651 O 0 0 0 0 0 0 3.1752 5.9124 0.0501 N 0 0 0 0 0 0 2.0945 5.0992 0.1206 N 0 0 0 0 0 0 2.3022 3.8589 0.3900 C 0 0 0 0 0 0 1.2371 2.8360 0.5043 C 0 0 0 0 0 0 1.6648 1.5255 0.8211 C 0 0 0 0 0 0 0.7439 0.4721 0.9564 C 0 0 0 0 0 0 -0.6255 0.7185 0.7749 C 0 0 0 0 0 0 -1.0700 2.0146 0.4591 C 0 0 0 0 0 0 -0.1545 3.0913 0.3188 C 0 0 0 0 0 0 -0.5723 4.3710 0.0072 O 0 0 0 0 0 0 -1.9603 4.6280 -0.1490 C 0 0 0 0 0 0 2.8790 12.9395 -5.7081 H 0 0 0 0 0 0 1.3464 12.1246 -5.9988 H 0 0 0 0 0 0 1.3650 13.7152 -5.2566 H 0 0 0 0 0 0 0.9317 11.9592 -3.5602 H 0 0 0 0 0 0 2.1471 13.9596 -2.7945 H 0 0 0 0 0 0 3.6771 13.2647 -3.2592 H 0 0 0 0 0 0 1.7913 12.2101 -1.0804 H 0 0 0 0 0 0 3.3392 12.9954 -0.8380 H 0 0 0 0 0 0 3.2927 9.1595 -2.6392 H 0 0 0 0 0 0 1.7659 9.8759 -2.1711 H 0 0 0 0 0 0 2.0973 10.0644 -4.6108 H 0 0 0 0 0 0 3.6458 10.8359 -4.3958 H 0 0 0 0 0 0 2.7697 10.1413 0.1906 H 0 0 0 0 0 0 4.1299 11.1820 0.3934 H 0 0 0 0 0 0 8.7374 8.7501 0.7963 H 0 0 0 0 0 0 9.9798 9.9377 0.8520 H 0 0 0 0 0 0 4.0813 5.4930 0.2085 H 0 0 0 0 0 0 3.3261 3.5162 0.5492 H 0 0 0 0 0 0 2.7140 1.3114 0.9657 H 0 0 0 0 0 0 1.0874 -0.5237 1.1991 H 0 0 0 0 0 0 -1.3383 -0.0876 0.8774 H 0 0 0 0 0 0 -2.1320 2.1522 0.3285 H 0 0 0 0 0 0 -2.5130 4.4106 0.7660 H 0 0 0 0 0 0 -2.1045 5.6842 -0.3757 H 0 0 0 0 0 0 -2.3826 4.0545 -0.9752 H 0 0 0 0 0 0 3.4661 11.0189 -1.6083 N 0 3 0 0 0 0 4.3763 11.2093 -2.0059 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 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 38 1 0 0 0 4 39 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 57 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 57 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 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 2 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 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 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03633199 > 63.9469 > 7.57306e-05 > 1 > ZINC03633199-388 $$$$ ZINC03637651 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 1.6284 4.6233 -5.0106 C 0 0 0 0 0 0 1.2468 3.9909 -3.6639 C 0 0 0 0 0 0 2.2031 4.3556 -2.5090 C 0 0 2 0 0 0 3.2209 4.0889 -2.7998 H 0 0 0 0 0 0 1.8400 3.6191 -1.1997 C 0 0 1 0 0 0 1.5599 2.5959 -1.4546 H 0 0 0 0 0 0 2.9884 3.5993 -0.1443 C 0 0 2 0 0 0 3.8537 3.0995 -0.5875 H 0 0 0 0 0 0 2.6372 2.8692 1.1839 C 0 0 2 0 0 0 1.8046 3.3857 1.6640 H 0 0 0 0 0 0 3.8220 2.8668 2.1690 C 0 0 0 0 0 0 2.2100 1.4210 0.8996 C 0 0 0 0 0 0 2.9265 0.7073 0.2060 O 0 0 0 0 0 0 1.0112 1.0311 1.3443 N 0 0 0 0 0 0 0.3112 -0.2015 0.9612 C 0 0 1 0 0 0 1.0367 -1.0044 0.8153 H 0 0 0 0 0 0 -0.6350 -0.6327 2.1038 C 0 0 0 0 0 0 0.0278 -0.8332 3.4870 C 0 0 0 0 0 0 -1.0373 -1.1204 4.5563 C 0 0 0 0 0 0 1.0871 -1.9483 3.4783 C 0 0 0 0 0 0 -0.4763 -0.0069 -0.3656 C 0 0 2 0 0 0 -1.3207 -0.6976 -0.3867 H 0 0 0 0 0 0 0.3626 -0.2893 -1.6224 C 0 0 0 0 0 0 -0.3094 0.2396 -2.8671 C 0 0 0 0 0 0 0.0141 -0.3324 -4.1146 C 0 0 0 0 0 0 -0.5579 0.1768 -5.2919 C 0 0 0 0 0 0 -1.4432 1.2655 -5.2240 C 0 0 0 0 0 0 -1.7730 1.8444 -3.9838 C 0 0 0 0 0 0 -1.2183 1.3242 -2.7786 C 0 0 0 0 0 0 -1.5349 1.9313 -1.4421 C 0 0 0 0 0 0 -2.1509 2.9881 -1.3119 O 0 0 0 0 0 0 -1.0240 1.3125 -0.3530 O 0 0 0 0 0 0 -2.6163 2.9202 -4.0095 O 0 0 0 0 0 0 3.3710 4.9472 0.1196 O 0 0 0 0 0 0 0.7062 4.2943 -0.6679 O 0 0 0 0 0 0 2.3792 6.3795 -3.0066 H 0 0 0 0 0 0 1.2056 5.9550 -1.8770 H 0 0 0 0 0 0 0.9534 4.2755 -5.7949 H 0 0 0 0 0 0 1.5609 5.7110 -4.9932 H 0 0 0 0 0 0 2.6397 4.3475 -5.3129 H 0 0 0 0 0 0 1.2405 2.9068 -3.7938 H 0 0 0 0 0 0 0.2182 4.2583 -3.4124 H 0 0 0 0 0 0 4.0556 3.8691 2.5270 H 0 0 0 0 0 0 3.6007 2.2611 3.0496 H 0 0 0 0 0 0 4.7220 2.4521 1.7117 H 0 0 0 0 0 0 0.4993 1.6500 1.9546 H 0 0 0 0 0 0 -1.4312 0.1080 2.1979 H 0 0 0 0 0 0 -1.1355 -1.5597 1.8177 H 0 0 0 0 0 0 0.5246 0.0922 3.7804 H 0 0 0 0 0 0 -1.5771 -2.0446 4.3455 H 0 0 0 0 0 0 -0.5877 -1.2218 5.5451 H 0 0 0 0 0 0 -1.7705 -0.3153 4.6165 H 0 0 0 0 0 0 1.9234 -1.7097 2.8211 H 0 0 0 0 0 0 1.5042 -2.1000 4.4748 H 0 0 0 0 0 0 0.6649 -2.8999 3.1531 H 0 0 0 0 0 0 1.3403 0.1799 -1.5724 H 0 0 0 0 0 0 0.5400 -1.3620 -1.7142 H 0 0 0 0 0 0 0.7050 -1.1623 -4.1779 H 0 0 0 0 0 0 -0.3163 -0.2629 -6.2493 H 0 0 0 0 0 0 -1.8759 1.6601 -6.1329 H 0 0 0 0 0 0 -2.8748 3.2203 -3.1446 H 0 0 0 0 0 0 3.9769 4.9371 0.8540 H 0 0 0 0 0 0 0.2528 3.7311 -0.0516 H 0 0 0 0 0 0 2.1449 5.7974 -2.2209 N 0 3 0 0 0 0 2.7581 5.9360 -1.4202 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 64 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 9 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 43 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 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 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 20 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 52 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 32 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 29 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 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 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 37 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03637651 > 3_R_64_5_2_4 > 5_S_35_7_3_6 > 7_S_34_5_9_8 > 9_S_12_7_11_10 > 15_S_14_21_17_16 > 21_S_32_15_23_22 > 1.77969 > 0.000139647 > 1 > 3_R_64_5_2_4 > 5_S_35_7_3_6 > 7_S_34_5_9_8 > 9_S_12_7_11_10 > 15_S_14_21_17_16 > 21_S_32_15_23_22 > 3_R_64_5_2_4 > 5_S_35_7_3_6 > 7_S_34_5_9_8 > 9_S_12_7_11_10 > 15_S_14_21_17_16 > 21_S_32_15_23_22 > ZINC03637651-389 $$$$ ZINC03640553 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.4425 8.3500 4.1449 C 0 0 0 0 0 0 -4.1588 9.3600 3.2412 C 0 0 0 0 0 0 -3.1734 10.2874 2.5069 C 0 0 0 0 0 0 -3.3747 12.6587 1.8028 C 0 0 0 0 0 0 -3.8907 13.3024 3.1040 C 0 0 0 0 0 0 -3.4104 14.7492 3.2694 C 0 0 0 0 0 0 -3.9293 10.8712 0.1922 C 0 0 0 0 0 0 -4.6410 9.5664 -0.0690 C 0 0 0 0 0 0 -4.1677 8.3219 -0.4058 C 0 0 0 0 0 0 -5.2544 7.4610 -0.5568 N 0 0 0 0 0 0 -6.3521 8.1054 -0.3312 N 0 0 0 0 0 0 -6.0228 9.3850 -0.0322 N 0 0 0 0 0 0 -7.0289 10.3251 0.3094 C 0 0 0 0 0 0 -8.3875 10.2950 -0.1431 C 0 0 0 0 0 0 -9.0460 11.3038 0.3610 N 0 0 0 0 0 0 -8.1098 11.9926 1.1481 O 0 0 0 0 0 0 -6.8573 11.3611 1.0970 N 0 0 0 0 0 0 -9.0100 9.3877 -1.0102 N 0 0 0 0 0 0 -2.7412 7.9116 -0.5672 C 0 0 0 0 0 0 -1.8170 8.6666 -0.2657 O 0 0 0 0 0 0 -2.5819 6.6760 -1.0550 N 0 0 0 0 0 0 -1.3777 6.0946 -1.2737 N 0 0 0 0 0 0 -1.3767 4.8989 -1.7403 C 0 0 0 0 0 0 -0.1669 4.1686 -2.0149 C 0 0 0 0 0 0 -0.2359 2.9134 -2.5017 C 0 0 0 0 0 0 0.9110 2.0480 -2.8295 C 0 0 0 0 0 0 2.2521 2.4673 -2.6645 C 0 0 0 0 0 0 3.3176 1.6054 -2.9906 C 0 0 0 0 0 0 3.0559 0.3144 -3.4853 C 0 0 0 0 0 0 1.7260 -0.1130 -3.6532 C 0 0 0 0 0 0 0.6617 0.7500 -3.3267 C 0 0 0 0 0 0 -2.8489 8.8476 4.9132 H 0 0 0 0 0 0 -4.1597 7.7048 4.6545 H 0 0 0 0 0 0 -2.7737 7.7052 3.5725 H 0 0 0 0 0 0 -4.8454 9.9510 3.8496 H 0 0 0 0 0 0 -4.7746 8.8050 2.5340 H 0 0 0 0 0 0 -2.4486 9.7069 1.9375 H 0 0 0 0 0 0 -2.5777 10.8048 3.2604 H 0 0 0 0 0 0 -2.2833 12.6730 1.7639 H 0 0 0 0 0 0 -3.7136 13.2816 0.9728 H 0 0 0 0 0 0 -4.9822 13.2942 3.1168 H 0 0 0 0 0 0 -3.5706 12.7329 3.9774 H 0 0 0 0 0 0 -2.3217 14.8093 3.3069 H 0 0 0 0 0 0 -3.7521 15.3834 2.4501 H 0 0 0 0 0 0 -3.7917 15.1824 4.1955 H 0 0 0 0 0 0 -2.9193 10.8596 -0.2178 H 0 0 0 0 0 0 -4.4439 11.6495 -0.3740 H 0 0 0 0 0 0 -8.5491 8.5699 -1.3828 H 0 0 0 0 0 0 -9.9945 9.4867 -1.2199 H 0 0 0 0 0 0 -3.4085 6.1317 -1.2647 H 0 0 0 0 0 0 -2.3003 4.3589 -1.9585 H 0 0 0 0 0 0 0.7761 4.6556 -1.8198 H 0 0 0 0 0 0 -1.2055 2.4685 -2.6809 H 0 0 0 0 0 0 2.4867 3.4505 -2.2881 H 0 0 0 0 0 0 4.3381 1.9358 -2.8611 H 0 0 0 0 0 0 3.8735 -0.3465 -3.7356 H 0 0 0 0 0 0 1.5220 -1.1037 -4.0330 H 0 0 0 0 0 0 -0.3524 0.4039 -3.4626 H 0 0 0 0 0 0 -3.8745 11.2682 1.6293 N 0 3 0 0 0 0 -4.8382 11.3029 1.9365 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 37 1 0 0 0 3 38 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 43 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 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 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 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 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 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03640553 > 45.5099 > 8.92705e-05 > 1 > ZINC03640553-390 $$$$ ZINC03649937 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.6264 -3.7672 0.0789 C 0 0 0 0 0 0 2.5396 -2.3168 -0.0824 N 0 0 0 0 0 0 3.8164 -1.6412 -0.2895 C 0 0 0 0 0 0 1.3485 -1.6612 -0.0829 C 0 0 0 0 0 0 1.1941 -0.2439 -0.1613 C 0 0 0 0 0 0 -0.1497 0.2237 -0.1461 C 0 0 0 0 0 0 -1.2810 -0.5275 -0.0579 N 0 0 0 0 0 0 -0.9872 -1.8269 0.0021 C 0 0 0 0 0 0 0.2148 -2.4042 0.0005 N 0 0 0 0 0 0 -0.0716 1.6024 -0.2202 N 0 0 0 0 0 0 1.2732 1.8877 -0.2940 C 0 0 0 0 0 0 2.0582 0.8476 -0.2421 N 0 0 0 0 0 0 -1.1768 2.5451 -0.2501 C 0 0 0 0 0 0 -1.9830 2.5291 1.0613 C 0 0 2 0 0 0 -2.4695 1.5577 1.1695 H 0 0 0 0 0 0 -3.0630 3.6228 1.1219 C 0 0 0 0 0 0 -3.4999 3.7503 2.5039 N 0 0 0 0 0 0 -4.6864 4.1990 2.9110 C 0 0 0 0 0 0 -5.5676 4.5783 2.1431 O 0 0 0 0 0 0 -4.9668 4.2511 4.4112 C 0 0 2 0 0 0 -4.1041 4.6756 4.9279 H 0 0 0 0 0 0 -5.2684 2.8452 4.9662 C 0 0 0 0 0 0 -5.7202 2.8708 6.4143 C 0 0 0 0 0 0 -4.7874 3.1082 7.4451 C 0 0 0 0 0 0 -5.2127 3.1699 8.7864 C 0 0 0 0 0 0 -6.5792 2.9925 9.1145 C 0 0 0 0 0 0 -7.5004 2.7469 8.0781 C 0 0 0 0 0 0 -7.0799 2.6806 6.7369 C 0 0 0 0 0 0 -7.0843 3.0441 10.3935 O 0 0 0 0 0 0 -6.1710 3.1670 11.4750 C 0 0 0 0 0 0 -6.8004 4.8794 3.9140 H 0 0 0 0 0 0 -6.4909 5.0381 5.5517 H 0 0 0 0 0 0 -1.1102 2.6903 2.1714 O 0 0 0 0 0 0 2.2296 -4.2665 -0.8057 H 0 0 0 0 0 0 3.6484 -4.1129 0.2338 H 0 0 0 0 0 0 2.0394 -4.0910 0.9393 H 0 0 0 0 0 0 4.0349 -0.9792 0.5490 H 0 0 0 0 0 0 4.6482 -2.3385 -0.3911 H 0 0 0 0 0 0 3.7848 -1.0399 -1.1988 H 0 0 0 0 0 0 -1.8284 -2.5058 0.0586 H 0 0 0 0 0 0 1.6638 2.8937 -0.3792 H 0 0 0 0 0 0 -0.7803 3.5424 -0.4453 H 0 0 0 0 0 0 -1.8208 2.2901 -1.0935 H 0 0 0 0 0 0 -2.6580 4.5828 0.7979 H 0 0 0 0 0 0 -3.8915 3.3787 0.4532 H 0 0 0 0 0 0 -2.7805 3.4429 3.1516 H 0 0 0 0 0 0 -6.0270 2.3439 4.3606 H 0 0 0 0 0 0 -4.3783 2.2163 4.8954 H 0 0 0 0 0 0 -3.7364 3.2364 7.2257 H 0 0 0 0 0 0 -4.4715 3.3498 9.5512 H 0 0 0 0 0 0 -8.5420 2.5946 8.3259 H 0 0 0 0 0 0 -7.8144 2.4684 5.9721 H 0 0 0 0 0 0 -5.6332 4.1151 11.4374 H 0 0 0 0 0 0 -6.7215 3.1388 12.4154 H 0 0 0 0 0 0 -5.4545 2.3444 11.4888 H 0 0 0 0 0 0 -0.4353 2.0260 2.0946 H 0 0 0 0 0 0 -6.1215 5.1437 4.6178 N 0 3 0 0 0 0 -5.8461 6.0946 4.4262 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 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 40 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 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 14 16 1 0 0 0 14 33 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 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 57 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 57 1 0 0 0 32 57 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03649937 > 14_S_33_13_16_15 > 20_S_57_18_22_21 > -40.0238 > 9.50935e-05 > 1 > 14_S_33_13_16_15 > 20_S_57_18_22_21 > 14_S_33_13_16_15 > 20_S_57_18_22_21 > ZINC03649937-391 $$$$ ZINC03652389 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -3.2167 -2.9646 -1.5472 C 0 0 0 0 0 0 -1.8815 -2.8261 -0.9784 N 0 0 0 0 0 0 -0.8586 -2.4048 -1.9283 C 0 0 0 0 0 0 -1.5573 -3.3719 0.2176 C 0 0 0 0 0 0 -1.8934 -4.7218 0.4456 C 0 0 0 0 0 0 -1.5549 -5.3503 1.6533 C 0 0 0 0 0 0 -0.8705 -4.6365 2.6501 C 0 0 0 0 0 0 -0.5196 -3.2777 2.4586 C 0 0 0 0 0 0 -0.8822 -2.6382 1.2357 C 0 0 0 0 0 0 -0.5834 -1.2644 1.0614 C 0 0 0 0 0 0 0.0861 -0.5328 2.0562 C 0 0 0 0 0 0 0.4734 -1.1693 3.2456 C 0 0 0 0 0 0 0.1763 -2.5315 3.4516 C 0 0 0 0 0 0 0.7836 -3.2636 4.9877 S 0 0 0 0 0 0 1.5851 -2.2721 5.7242 O 0 0 0 0 0 0 -0.3077 -3.9741 5.6657 O 0 0 0 0 0 0 1.8857 -4.4580 4.4433 N 0 0 2 0 0 0 3.1267 -4.0379 3.7928 C 0 0 1 0 0 0 3.1265 -2.9513 3.6895 H 0 0 0 0 0 0 4.3326 -4.4590 4.6635 C 0 0 0 0 0 0 4.3235 -3.7828 6.0463 C 0 0 0 0 0 0 5.5189 -4.1560 6.9298 C 0 0 0 0 0 0 5.3739 -3.5598 8.2697 N 0 0 0 0 0 0 6.2172 -3.6823 9.3038 C 0 0 0 0 0 0 8.0008 -4.5213 9.9377 H 0 0 0 0 0 0 5.9313 -3.0810 10.4606 N 0 0 0 0 0 0 3.1861 -4.6375 2.3870 C 0 0 0 0 0 0 2.3678 -5.4608 1.9781 O 0 0 0 0 0 0 4.2157 -4.1471 1.6918 O 0 0 0 0 0 0 4.4032 -4.5732 0.3523 C 0 0 0 0 0 0 -3.9687 -3.0567 -0.7619 H 0 0 0 0 0 0 -3.2774 -3.8485 -2.1834 H 0 0 0 0 0 0 -3.4733 -2.0926 -2.1501 H 0 0 0 0 0 0 -1.0158 -1.3677 -2.2270 H 0 0 0 0 0 0 0.1423 -2.4879 -1.5023 H 0 0 0 0 0 0 -0.8892 -3.0246 -2.8255 H 0 0 0 0 0 0 -2.4047 -5.2911 -0.3169 H 0 0 0 0 0 0 -1.8211 -6.3853 1.8124 H 0 0 0 0 0 0 -0.6478 -5.1637 3.5637 H 0 0 0 0 0 0 -0.8831 -0.7500 0.1603 H 0 0 0 0 0 0 0.3002 0.5156 1.9034 H 0 0 0 0 0 0 0.9962 -0.6067 4.0049 H 0 0 0 0 0 0 1.4070 -5.1502 3.8607 H 0 0 0 0 0 0 4.3405 -5.5441 4.7807 H 0 0 0 0 0 0 5.2603 -4.2017 4.1493 H 0 0 0 0 0 0 4.2930 -2.7004 5.9104 H 0 0 0 0 0 0 3.4046 -4.0518 6.5695 H 0 0 0 0 0 0 5.5830 -5.2409 7.0291 H 0 0 0 0 0 0 6.4475 -3.8109 6.4724 H 0 0 0 0 0 0 4.5183 -3.0220 8.3640 H 0 0 0 0 0 0 5.0879 -2.5342 10.5823 H 0 0 0 0 0 0 6.5332 -3.1434 11.2712 H 0 0 0 0 0 0 3.5364 -4.3217 -0.2606 H 0 0 0 0 0 0 5.2768 -4.0827 -0.0766 H 0 0 0 0 0 0 4.5600 -5.6517 0.3048 H 0 0 0 0 0 0 7.3371 -4.3999 9.1846 N 0 3 0 0 0 0 7.5578 -4.8603 8.3126 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 3 34 1 0 0 0 3 35 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 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 43 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 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 24 1 0 0 0 23 50 1 0 0 0 24 26 1 0 0 0 24 56 2 0 0 0 25 56 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 30 53 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 > ZINC03652389 > 18_S_17_27_20_19 > -15.1125 > 8.73052e-05 > 1 > 17_S_14_18_43 > 18_S_17_27_20_19 > 17_S_14_18_43 > 18_S_17_27_20_19 > ZINC03652389-392 $$$$ ZINC03659281 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.0219 -0.0529 -0.6076 C 0 0 0 0 0 0 -0.1627 1.1330 -0.2198 C 0 0 0 0 0 0 1.1187 0.9312 0.3302 C 0 0 0 0 0 0 1.9128 2.0372 0.6848 C 0 0 0 0 0 0 1.4270 3.3452 0.4963 C 0 0 0 0 0 0 0.1393 3.5614 -0.0397 C 0 0 0 0 0 0 -0.6493 2.4435 -0.4059 C 0 0 0 0 0 0 -0.2736 4.9103 -0.2179 N 0 0 0 0 0 0 -1.5126 5.4082 -0.3679 C 0 0 0 0 0 0 -2.5435 4.7358 -0.3465 O 0 0 0 0 0 0 -1.5911 6.9270 -0.5526 C 0 0 0 0 0 0 -2.9774 7.3649 -0.7250 N 0 0 0 0 0 0 -3.7422 7.8304 0.2734 C 0 0 0 0 0 0 -3.4317 7.9157 1.4618 O 0 0 0 0 0 0 -4.9638 8.2362 -0.3762 C 0 0 0 0 0 0 -6.0376 8.7577 0.2518 C 0 0 0 0 0 0 -7.3295 9.1488 -0.3409 C 0 0 0 0 0 0 -7.8547 8.5287 -1.4943 C 0 0 0 0 0 0 -9.0777 8.9563 -2.0412 C 0 0 0 0 0 0 -9.7986 10.0197 -1.4465 C 0 0 0 0 0 0 -9.2823 10.6497 -0.2926 C 0 0 0 0 0 0 -8.0494 10.2077 0.2496 C 0 0 0 0 0 0 -10.0302 11.6801 0.2407 O 0 0 0 0 0 0 -9.5539 12.3256 1.4121 C 0 0 0 0 0 0 -11.0003 10.4932 -1.9261 O 0 0 0 0 0 0 -11.5615 9.8875 -3.0888 C 0 0 0 0 0 0 -12.8827 10.5842 -3.4201 C 0 0 0 0 0 0 -13.5540 10.2480 -4.3881 O 0 0 0 0 0 0 -13.2703 11.5671 -2.6157 N 0 0 0 0 0 0 -4.7728 8.0271 -1.7216 N 0 0 0 0 0 0 -3.5605 7.5207 -1.9250 C 0 0 0 0 0 0 -3.0672 7.2780 -3.0222 O 0 0 0 0 0 0 -1.7276 -0.2818 0.1912 H 0 0 0 0 0 0 -1.5884 0.1614 -1.5144 H 0 0 0 0 0 0 -0.4126 -0.9379 -0.7930 H 0 0 0 0 0 0 1.4977 -0.0698 0.4799 H 0 0 0 0 0 0 2.8964 1.8814 1.1031 H 0 0 0 0 0 0 2.0530 4.1795 0.7766 H 0 0 0 0 0 0 -1.6301 2.5713 -0.8391 H 0 0 0 0 0 0 0.4638 5.5943 -0.1827 H 0 0 0 0 0 0 -1.1407 7.4156 0.3129 H 0 0 0 0 0 0 -0.9922 7.2130 -1.4188 H 0 0 0 0 0 0 -5.9781 8.8541 1.3284 H 0 0 0 0 0 0 -7.3442 7.6985 -1.9587 H 0 0 0 0 0 0 -9.4448 8.4458 -2.9182 H 0 0 0 0 0 0 -7.6312 10.6780 1.1258 H 0 0 0 0 0 0 -8.5907 12.8072 1.2385 H 0 0 0 0 0 0 -10.2605 13.1013 1.7071 H 0 0 0 0 0 0 -9.4659 11.6270 2.2453 H 0 0 0 0 0 0 -10.8895 9.9873 -3.9424 H 0 0 0 0 0 0 -11.7578 8.8278 -2.9191 H 0 0 0 0 0 0 -12.6658 11.7912 -1.8365 H 0 0 0 0 0 0 -14.1329 12.0507 -2.7979 H 0 0 0 0 0 0 -5.4341 8.2827 -2.4357 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 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 30 54 1 0 0 0 31 32 2 0 0 0 M END > ZINC03659281 > -45.2712 > 0.000125298 > 1 > ZINC03659281-393 $$$$ ZINC03665811 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.0647 1.7260 0.1597 C 0 0 0 0 0 0 -1.2179 2.1461 1.6223 C 0 0 0 0 0 0 -0.2941 1.3945 2.3946 O 0 0 0 0 0 0 -0.2133 1.6178 3.7539 C 0 0 0 0 0 0 -1.0558 2.5335 4.4318 C 0 0 0 0 0 0 -0.9670 2.6945 5.8243 C 0 0 0 0 0 0 -0.0400 1.9387 6.5598 C 0 0 0 0 0 0 0.8161 1.0250 5.9089 C 0 0 0 0 0 0 0.7429 0.8723 4.4974 C 0 0 0 0 0 0 1.5716 -0.0385 3.8791 O 0 0 0 0 0 0 2.3108 0.4239 2.7468 C 0 0 0 0 0 0 3.7091 -0.1990 2.7504 C 0 0 0 0 0 0 4.4342 -0.1005 1.7621 O 0 0 0 0 0 0 4.0973 -0.8261 3.8671 N 0 0 0 0 0 0 5.3811 -1.4851 4.0623 C 0 0 0 0 0 0 6.4919 -0.4729 4.3846 C 0 0 0 0 0 0 7.8273 -1.1509 4.6243 C 0 0 0 0 0 0 8.2390 -1.4640 5.9383 C 0 0 0 0 0 0 9.4784 -2.0984 6.1575 C 0 0 0 0 0 0 10.2987 -2.4223 5.0597 C 0 0 0 0 0 0 9.8966 -2.1109 3.7470 C 0 0 0 0 0 0 8.6575 -1.4757 3.5295 C 0 0 0 0 0 0 11.8865 -3.2053 5.3294 S 0 0 0 0 0 0 12.2588 -3.0420 6.7408 O 0 0 0 0 0 0 11.9007 -4.5234 4.6832 O 0 0 0 0 0 0 12.9528 -2.2186 4.4473 N 0 0 0 0 0 0 1.7694 0.2638 6.7599 C 0 0 0 0 0 0 2.6635 -0.4811 6.3557 O 0 0 0 0 0 0 -1.2677 0.6618 0.0369 H 0 0 0 0 0 0 -0.0519 1.9159 -0.1964 H 0 0 0 0 0 0 -1.7548 2.2757 -0.4803 H 0 0 0 0 0 0 -1.0182 3.2145 1.7188 H 0 0 0 0 0 0 -2.2392 1.9537 1.9546 H 0 0 0 0 0 0 -1.7926 3.1210 3.9065 H 0 0 0 0 0 0 -1.6193 3.3931 6.3289 H 0 0 0 0 0 0 0.0083 2.0693 7.6321 H 0 0 0 0 0 0 1.8026 0.1323 1.8273 H 0 0 0 0 0 0 2.4200 1.5099 2.7434 H 0 0 0 0 0 0 3.4315 -0.8349 4.6368 H 0 0 0 0 0 0 5.2774 -2.1984 4.8805 H 0 0 0 0 0 0 5.6391 -2.0640 3.1733 H 0 0 0 0 0 0 6.6021 0.2384 3.5644 H 0 0 0 0 0 0 6.2211 0.1137 5.2634 H 0 0 0 0 0 0 7.6075 -1.2209 6.7810 H 0 0 0 0 0 0 9.8035 -2.3406 7.1591 H 0 0 0 0 0 0 10.5417 -2.3661 2.9187 H 0 0 0 0 0 0 8.3449 -1.2413 2.5212 H 0 0 0 0 0 0 13.0917 -1.3525 4.9624 H 0 0 0 0 0 0 13.8318 -2.7203 4.3439 H 0 0 0 0 0 0 1.6248 0.4226 7.8288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 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 2 0 0 0 12 14 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 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 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 M END > ZINC03665811 > -11.6514 > 7.43057e-05 > 1 > ZINC03665811-394 $$$$ ZINC03670345 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 9.8359 2.9357 -4.0742 C 0 0 0 0 0 0 8.6184 2.3609 -3.3475 C 0 0 0 0 0 0 7.4934 3.1919 -3.6135 O 0 0 0 0 0 0 6.4652 3.1147 -2.7057 C 0 0 0 0 0 0 5.8062 4.3038 -2.3438 C 0 0 0 0 0 0 4.7198 4.2782 -1.4484 C 0 0 0 0 0 0 4.2421 3.0539 -0.9195 C 0 0 0 0 0 0 4.9237 1.8629 -1.2790 C 0 0 0 0 0 0 6.0268 1.8915 -2.1527 C 0 0 0 0 0 0 3.0502 2.9977 -0.1005 N 0 0 0 0 0 0 3.0922 2.2769 1.0573 C 0 0 0 0 0 0 4.1302 1.8575 1.5637 O 0 0 0 0 0 0 1.9246 1.9150 1.6030 N 0 0 0 0 0 0 0.6483 2.3462 1.2099 C 0 0 0 0 0 0 -0.4980 1.8797 1.8842 C 0 0 0 0 0 0 -1.7681 2.3589 1.5116 C 0 0 0 0 0 0 -1.8870 3.3102 0.4801 C 0 0 0 0 0 0 -0.7364 3.7729 -0.1883 C 0 0 0 0 0 0 0.5412 3.2733 0.1611 C 0 0 0 0 0 0 1.8214 3.7461 -0.5295 C 0 0 2 0 0 0 1.6230 3.6016 -2.0594 C 0 0 0 0 0 0 1.5940 4.6131 -2.7657 O 0 0 0 0 0 0 1.5858 2.3698 -2.5892 N 0 0 0 0 0 0 1.7390 2.1130 -4.0177 C 0 0 0 0 0 0 3.2243 2.2463 -4.4174 C 0 0 0 0 0 0 3.4675 2.4303 -5.9218 C 0 0 0 0 0 0 5.7963 1.5240 -6.0827 C 0 0 0 0 0 0 7.0111 1.8639 -6.9400 C 0 0 0 0 0 0 6.4016 2.6240 -8.1143 C 0 0 0 0 0 0 5.1651 3.3213 -7.5286 C 0 0 0 0 0 0 1.9747 5.1276 -0.2692 O 0 0 0 0 0 0 10.7220 2.3285 -3.8865 H 0 0 0 0 0 0 9.6818 2.9745 -5.1516 H 0 0 0 0 0 0 10.0519 3.9477 -3.7298 H 0 0 0 0 0 0 8.8270 2.3158 -2.2763 H 0 0 0 0 0 0 8.4257 1.3443 -3.6921 H 0 0 0 0 0 0 6.1466 5.2509 -2.7377 H 0 0 0 0 0 0 4.2554 5.2160 -1.1817 H 0 0 0 0 0 0 4.6041 0.9090 -0.8830 H 0 0 0 0 0 0 6.5181 0.9611 -2.3953 H 0 0 0 0 0 0 1.9980 1.3464 2.4326 H 0 0 0 0 0 0 -0.4151 1.1690 2.6944 H 0 0 0 0 0 0 -2.6505 2.0114 2.0302 H 0 0 0 0 0 0 -2.8612 3.6936 0.2101 H 0 0 0 0 0 0 -0.8405 4.5179 -0.9643 H 0 0 0 0 0 0 1.5503 1.5909 -1.9461 H 0 0 0 0 0 0 1.3637 1.1153 -4.2497 H 0 0 0 0 0 0 1.1177 2.8149 -4.5790 H 0 0 0 0 0 0 3.6514 3.1148 -3.9156 H 0 0 0 0 0 0 3.7700 1.3799 -4.0420 H 0 0 0 0 0 0 3.1123 1.5669 -6.4874 H 0 0 0 0 0 0 2.8799 3.2871 -6.2584 H 0 0 0 0 0 0 6.0651 1.3171 -5.0465 H 0 0 0 0 0 0 5.3080 0.6334 -6.4833 H 0 0 0 0 0 0 7.5759 0.9826 -7.2492 H 0 0 0 0 0 0 7.6891 2.5158 -6.3872 H 0 0 0 0 0 0 6.0967 1.9194 -8.8905 H 0 0 0 0 0 0 7.1045 3.3239 -8.5700 H 0 0 0 0 0 0 4.3180 3.2216 -8.2105 H 0 0 0 0 0 0 5.3466 4.3885 -7.3891 H 0 0 0 0 0 0 1.6791 5.5524 -1.0693 H 0 0 0 0 0 0 4.9020 2.6971 -6.2068 N 0 3 0 0 0 0 5.2280 3.3687 -5.5214 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 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 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 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 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 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 62 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 62 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 59 1 0 0 0 30 60 1 0 0 0 30 62 1 0 0 0 31 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03670345 > 20_S_31_10_21_19 > 43.1615 > 9.80897e-05 > 1 > 20_S_31_10_21_19 > 20_S_31_10_21_19 > ZINC03670345-395 $$$$ ZINC03670346 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.3120 2.5010 -2.2306 C 0 0 0 0 0 0 -5.8939 2.5922 -2.2747 O 0 0 0 0 0 0 -5.1917 1.5245 -1.7676 C 0 0 0 0 0 0 -5.6349 0.1889 -1.8936 C 0 0 0 0 0 0 -4.8509 -0.8617 -1.3868 C 0 0 0 0 0 0 -3.6239 -0.5880 -0.7560 C 0 0 0 0 0 0 -3.1606 0.7446 -0.5999 C 0 0 0 0 0 0 -3.9647 1.7889 -1.1249 C 0 0 0 0 0 0 -1.8809 1.0078 0.0315 N 0 0 0 0 0 0 -1.5956 0.3730 1.2065 C 0 0 0 0 0 0 -2.4315 -0.2130 1.8902 O 0 0 0 0 0 0 -0.3096 0.2924 1.5686 N 0 0 0 0 0 0 0.7632 0.9918 0.9966 C 0 0 0 0 0 0 2.0673 0.8330 1.5066 C 0 0 0 0 0 0 3.1252 1.5826 0.9585 C 0 0 0 0 0 0 2.8744 2.4959 -0.0835 C 0 0 0 0 0 0 1.5677 2.6496 -0.5872 C 0 0 0 0 0 0 0.5038 1.8770 -0.0615 C 0 0 0 0 0 0 -0.9337 2.0060 -0.5704 C 0 0 1 0 0 0 -0.8998 1.8596 -2.1116 C 0 0 0 0 0 0 -1.0503 2.8598 -2.8192 O 0 0 0 0 0 0 -0.7907 0.6317 -2.6400 N 0 0 0 0 0 0 -1.0355 0.3391 -4.0476 C 0 0 0 0 0 0 -2.5416 0.4635 -4.3663 C 0 0 0 0 0 0 -2.8640 0.4640 -5.8688 C 0 0 0 0 0 0 -4.7543 2.1064 -5.7612 C 0 0 0 0 0 0 -5.9778 2.3686 -6.6337 C 0 0 0 0 0 0 -5.6223 1.6684 -7.9418 C 0 0 0 0 0 0 -4.7349 0.4871 -7.5242 C 0 0 0 0 0 0 -1.3755 3.3217 -0.2994 O 0 0 0 0 0 0 -7.6943 1.8494 -3.0166 H 0 0 0 0 0 0 -7.6632 2.1380 -1.2629 H 0 0 0 0 0 0 -7.7419 3.4907 -2.3858 H 0 0 0 0 0 0 -6.5768 -0.0478 -2.3652 H 0 0 0 0 0 0 -5.1967 -1.8828 -1.4639 H 0 0 0 0 0 0 -3.0511 -1.4190 -0.3675 H 0 0 0 0 0 0 -3.6633 2.8204 -1.0240 H 0 0 0 0 0 0 -0.1358 -0.2343 2.4109 H 0 0 0 0 0 0 2.2651 0.1538 2.3239 H 0 0 0 0 0 0 4.1263 1.4715 1.3505 H 0 0 0 0 0 0 3.6841 3.0866 -0.4889 H 0 0 0 0 0 0 1.3880 3.3675 -1.3748 H 0 0 0 0 0 0 -0.6240 -0.1316 -1.9989 H 0 0 0 0 0 0 -0.4500 1.0288 -4.6600 H 0 0 0 0 0 0 -0.6734 -0.6646 -4.2746 H 0 0 0 0 0 0 -3.0845 -0.3379 -3.8629 H 0 0 0 0 0 0 -2.9149 1.3917 -3.9343 H 0 0 0 0 0 0 -2.2514 1.2043 -6.3875 H 0 0 0 0 0 0 -2.5998 -0.5088 -6.2877 H 0 0 0 0 0 0 -4.9830 2.1964 -4.6987 H 0 0 0 0 0 0 -3.9771 2.8376 -5.9945 H 0 0 0 0 0 0 -6.1846 3.4326 -6.7639 H 0 0 0 0 0 0 -6.8641 1.9119 -6.1893 H 0 0 0 0 0 0 -5.0548 2.3497 -8.5789 H 0 0 0 0 0 0 -6.5041 1.3576 -8.5051 H 0 0 0 0 0 0 -3.8906 0.3881 -8.2098 H 0 0 0 0 0 0 -5.2927 -0.4503 -7.5596 H 0 0 0 0 0 0 -1.2196 3.7956 -1.1108 H 0 0 0 0 0 0 -4.3018 0.7416 -6.1260 N 0 3 0 0 0 0 -4.8388 0.1071 -5.5501 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 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 38 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 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 59 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 59 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03670346 > 19_R_30_9_20_18 > 51.9679 > 0.00010514 > 1 > 19_R_30_9_20_18 > 19_R_30_9_20_18 > ZINC03670346-396 $$$$ ZINC03670389 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.8399 3.1670 -2.7699 C 0 0 0 0 0 0 -5.6385 1.8928 -3.3747 O 0 0 0 0 0 0 -4.8653 0.9941 -2.6779 C 0 0 0 0 0 0 -5.0975 -0.3732 -2.9151 C 0 0 0 0 0 0 -4.3113 -1.3468 -2.2765 C 0 0 0 0 0 0 -3.2726 -0.9573 -1.4124 C 0 0 0 0 0 0 -3.0142 0.4134 -1.1518 C 0 0 0 0 0 0 -3.8318 1.3794 -1.7899 C 0 0 0 0 0 0 -1.9003 0.8007 -0.3109 N 0 0 0 0 0 0 -1.7601 0.1810 0.8974 C 0 0 0 0 0 0 -2.6406 -0.4947 1.4238 O 0 0 0 0 0 0 -0.5566 0.2307 1.4801 N 0 0 0 0 0 0 0.5216 1.0423 1.0974 C 0 0 0 0 0 0 1.7272 1.0083 1.8266 C 0 0 0 0 0 0 2.7834 1.8657 1.4659 C 0 0 0 0 0 0 2.6268 2.7609 0.3906 C 0 0 0 0 0 0 1.4182 2.7900 -0.3327 C 0 0 0 0 0 0 0.3609 1.9102 0.0051 C 0 0 0 0 0 0 -0.9739 1.9020 -0.7446 C 0 0 1 0 0 0 -0.6605 1.8022 -2.2614 C 0 0 0 0 0 0 -0.6859 2.8241 -2.9513 O 0 0 0 0 0 0 -0.4331 0.5944 -2.7930 N 0 0 0 0 0 0 -0.3159 0.3007 -4.2184 C 0 0 0 0 0 0 -1.6964 0.0975 -4.8861 C 0 0 0 0 0 0 -2.3729 1.4034 -5.3688 C 0 0 0 0 0 0 -4.0875 0.1533 -6.7019 C 0 0 0 0 0 0 -5.5848 0.0965 -7.0572 C 0 0 0 0 0 0 -5.9825 1.3550 -7.5798 O 0 0 0 0 0 0 -5.8505 2.4037 -6.6318 C 0 0 0 0 0 0 -4.3638 2.5435 -6.2543 C 0 0 0 0 0 0 -1.5922 3.1594 -0.5448 O 0 0 0 0 0 0 -6.1106 3.0768 -1.7162 H 0 0 0 0 0 0 -4.9523 3.7948 -2.8571 H 0 0 0 0 0 0 -6.6568 3.6830 -3.2744 H 0 0 0 0 0 0 -5.9031 -0.6839 -3.5648 H 0 0 0 0 0 0 -4.5080 -2.3976 -2.4380 H 0 0 0 0 0 0 -2.6832 -1.7295 -0.9364 H 0 0 0 0 0 0 -3.6547 2.4252 -1.5969 H 0 0 0 0 0 0 -0.4755 -0.2892 2.3406 H 0 0 0 0 0 0 1.8484 0.3417 2.6689 H 0 0 0 0 0 0 3.7083 1.8489 2.0251 H 0 0 0 0 0 0 3.4327 3.4317 0.1267 H 0 0 0 0 0 0 1.3122 3.4941 -1.1457 H 0 0 0 0 0 0 -0.3758 -0.1774 -2.1429 H 0 0 0 0 0 0 0.2652 1.0706 -4.7312 H 0 0 0 0 0 0 0.2643 -0.6193 -4.3047 H 0 0 0 0 0 0 -1.5495 -0.5548 -5.7479 H 0 0 0 0 0 0 -2.3498 -0.4484 -4.2057 H 0 0 0 0 0 0 -2.3444 2.1522 -4.5814 H 0 0 0 0 0 0 -1.8016 1.8157 -6.2026 H 0 0 0 0 0 0 -3.4984 0.2902 -7.6109 H 0 0 0 0 0 0 -3.7986 -0.8075 -6.2748 H 0 0 0 0 0 0 -6.1898 -0.1629 -6.1864 H 0 0 0 0 0 0 -5.7650 -0.6723 -7.8096 H 0 0 0 0 0 0 -6.4760 2.2066 -5.7606 H 0 0 0 0 0 0 -6.2140 3.3309 -7.0765 H 0 0 0 0 0 0 -4.2514 3.3227 -5.4982 H 0 0 0 0 0 0 -3.8000 2.8716 -7.1298 H 0 0 0 0 0 0 -1.2127 3.7215 -1.2122 H 0 0 0 0 0 0 -3.8060 1.2606 -5.7486 N 0 3 0 0 0 0 -4.3107 1.0602 -4.8901 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 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 39 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 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 49 1 0 0 0 25 50 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 60 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 60 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03670389 > 19_R_31_9_20_18 > 32.9259 > 0.000132268 > 1 > 19_R_31_9_20_18 > 19_R_31_9_20_18 > ZINC03670389-397 $$$$ ZINC03670390 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.8966 0.3779 -3.4352 C 0 0 0 0 0 0 6.6743 1.0615 -3.6892 O 0 0 0 0 0 0 6.3430 1.9660 -2.7097 C 0 0 0 0 0 0 7.1656 3.0760 -2.4222 C 0 0 0 0 0 0 6.7666 4.0151 -1.4521 C 0 0 0 0 0 0 5.5374 3.8660 -0.7816 C 0 0 0 0 0 0 4.6986 2.7639 -1.0624 C 0 0 0 0 0 0 5.1312 1.8040 -2.0092 C 0 0 0 0 0 0 3.4059 2.6325 -0.4436 N 0 0 0 0 0 0 3.1960 1.5597 0.3699 C 0 0 0 0 0 0 4.0643 0.7331 0.6403 O 0 0 0 0 0 0 1.9516 1.3518 0.8175 N 0 0 0 0 0 0 0.8323 2.1694 0.5962 C 0 0 0 0 0 0 -0.4195 1.8241 1.1440 C 0 0 0 0 0 0 -1.5260 2.6708 0.9406 C 0 0 0 0 0 0 -1.3764 3.8609 0.2026 C 0 0 0 0 0 0 -0.1220 4.1996 -0.3416 C 0 0 0 0 0 0 0.9879 3.3416 -0.1604 C 0 0 0 0 0 0 2.3659 3.6698 -0.7341 C 0 0 2 0 0 0 2.2312 3.8019 -2.2697 C 0 0 0 0 0 0 2.6267 4.8279 -2.8277 O 0 0 0 0 0 0 1.7755 2.7464 -2.9617 N 0 0 0 0 0 0 1.9286 2.5936 -4.4065 C 0 0 0 0 0 0 3.3961 2.2466 -4.7187 C 0 0 0 0 0 0 3.7826 2.1524 -6.1965 C 0 0 0 0 0 0 5.9824 3.2950 -6.3302 C 0 0 0 0 0 0 7.5032 3.0766 -6.4186 C 0 0 0 0 0 0 7.7901 2.2902 -7.5673 O 0 0 0 0 0 0 7.1953 1.0006 -7.5206 C 0 0 0 0 0 0 5.6642 1.1593 -7.4771 C 0 0 0 0 0 0 2.7650 4.9365 -0.2486 O 0 0 0 0 0 0 8.0024 -0.4560 -4.1291 H 0 0 0 0 0 0 8.7598 1.0310 -3.5674 H 0 0 0 0 0 0 7.9216 -0.0302 -2.4228 H 0 0 0 0 0 0 8.1055 3.2191 -2.9343 H 0 0 0 0 0 0 7.3999 4.8601 -1.2212 H 0 0 0 0 0 0 5.2480 4.6017 -0.0436 H 0 0 0 0 0 0 4.5160 0.9395 -2.2082 H 0 0 0 0 0 0 1.8394 0.5454 1.4128 H 0 0 0 0 0 0 -0.5407 0.9240 1.7300 H 0 0 0 0 0 0 -2.4868 2.4163 1.3654 H 0 0 0 0 0 0 -2.2224 4.5198 0.0639 H 0 0 0 0 0 0 -0.0121 5.1238 -0.8911 H 0 0 0 0 0 0 1.3860 1.9825 -2.4261 H 0 0 0 0 0 0 1.2592 1.8073 -4.7582 H 0 0 0 0 0 0 1.6287 3.5152 -4.9107 H 0 0 0 0 0 0 4.0283 3.0006 -4.2502 H 0 0 0 0 0 0 3.6337 1.2949 -4.2447 H 0 0 0 0 0 0 3.2658 1.2958 -6.6334 H 0 0 0 0 0 0 3.4428 3.0313 -6.7482 H 0 0 0 0 0 0 5.6532 3.8966 -7.1797 H 0 0 0 0 0 0 5.7542 3.8706 -5.4318 H 0 0 0 0 0 0 7.8905 2.5927 -5.5214 H 0 0 0 0 0 0 8.0168 4.0347 -6.5069 H 0 0 0 0 0 0 7.5612 0.4448 -6.6553 H 0 0 0 0 0 0 7.4924 0.4404 -8.4079 H 0 0 0 0 0 0 5.1992 0.1741 -7.4107 H 0 0 0 0 0 0 5.3137 1.6151 -8.4054 H 0 0 0 0 0 0 2.7707 5.4908 -1.0246 H 0 0 0 0 0 0 5.2580 1.9955 -6.3199 N 0 3 0 0 0 0 5.5681 1.5032 -5.4872 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 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 39 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 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 49 1 0 0 0 25 50 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 60 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 60 1 0 0 0 31 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03670390 > 19_S_31_9_20_18 > 35.4039 > 5.33926e-05 > 1 > 19_S_31_9_20_18 > 19_S_31_9_20_18 > ZINC03670390-398 $$$$ ZINC03769809 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.3157 11.2712 7.9502 C 0 0 0 0 0 0 5.0721 10.6645 6.5801 C 0 0 0 0 0 0 4.4438 9.4064 6.4827 C 0 0 0 0 0 0 4.2073 8.8194 5.2260 C 0 0 0 0 0 0 4.6053 9.4837 4.0427 C 0 0 0 0 0 0 5.2231 10.7482 4.1435 C 0 0 0 0 0 0 5.4630 11.3413 5.4012 C 0 0 0 0 0 0 6.1396 12.6990 5.4690 C 0 0 0 0 0 0 4.3835 8.9694 2.7359 N 0 0 0 0 0 0 4.1403 7.7066 2.3475 C 0 0 0 0 0 0 4.0901 6.7375 3.1052 O 0 0 0 0 0 0 3.9359 7.5105 0.8416 C 0 0 0 0 0 0 3.8043 6.0838 0.5105 N 0 0 0 0 0 0 2.6097 5.4673 0.4094 C 0 0 0 0 0 0 1.5395 6.0437 0.6127 O 0 0 0 0 0 0 2.7371 4.0619 0.0135 C 0 0 0 0 0 0 1.6737 3.2320 -0.0646 C 0 0 0 0 0 0 1.6385 1.8204 -0.4856 C 0 0 0 0 0 0 0.7022 0.9637 0.1280 C 0 0 0 0 0 0 0.6412 -0.3998 -0.2168 C 0 0 0 0 0 0 1.5135 -0.9398 -1.1808 C 0 0 0 0 0 0 2.4552 -0.0824 -1.7999 C 0 0 0 0 0 0 2.5157 1.2813 -1.4524 C 0 0 0 0 0 0 1.3851 -2.2829 -1.4574 O 0 0 0 0 0 0 2.2568 -2.8541 -2.4338 C 0 0 0 0 0 0 1.9447 -4.3449 -2.5815 C 0 0 0 0 0 0 2.5589 -5.0459 -3.3760 O 0 0 0 0 0 0 0.9837 -4.8490 -1.8163 N 0 0 0 0 0 0 4.4429 3.7032 -0.2641 S 0 0 0 0 0 0 4.8445 5.3377 0.1420 C 0 0 0 0 0 0 6.0023 5.7482 0.0648 O 0 0 0 0 0 0 4.7981 12.2260 8.0429 H 0 0 0 0 0 0 4.9553 10.6174 8.7448 H 0 0 0 0 0 0 6.3813 11.4353 8.1110 H 0 0 0 0 0 0 4.1347 8.8790 7.3733 H 0 0 0 0 0 0 3.7114 7.8610 5.1958 H 0 0 0 0 0 0 5.5255 11.2704 3.2478 H 0 0 0 0 0 0 5.4910 13.4243 5.9606 H 0 0 0 0 0 0 7.0727 12.6320 6.0287 H 0 0 0 0 0 0 6.3736 13.0800 4.4748 H 0 0 0 0 0 0 4.4669 9.6396 1.9899 H 0 0 0 0 0 0 4.7747 7.9574 0.3052 H 0 0 0 0 0 0 3.0500 8.0668 0.5312 H 0 0 0 0 0 0 0.7030 3.6526 0.1644 H 0 0 0 0 0 0 0.0244 1.3481 0.8768 H 0 0 0 0 0 0 -0.0826 -1.0392 0.2665 H 0 0 0 0 0 0 3.1434 -0.4431 -2.5489 H 0 0 0 0 0 0 3.2320 1.9080 -1.9603 H 0 0 0 0 0 0 2.1214 -2.3727 -3.4035 H 0 0 0 0 0 0 3.3001 -2.7457 -2.1332 H 0 0 0 0 0 0 0.5138 -4.2202 -1.1818 H 0 0 0 0 0 0 0.7551 -5.8259 -1.8894 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 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 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 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 30 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 29 1 0 0 0 17 18 1 0 0 0 17 44 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 30 31 2 0 0 0 M END > ZINC03769809 > -52.7504 > 0.00010359 > 1 > ZINC03769809-399 $$$$ ZINC03775827 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.4894 1.1403 0.6075 C 0 0 0 0 0 0 -0.0734 0.2740 0.9404 S 0 0 0 0 0 0 -0.7561 0.9115 2.0731 O 0 0 0 0 0 0 0.1628 -1.1728 0.8992 O 0 0 0 0 0 0 -1.0130 0.6094 -0.4637 N 0 0 0 0 0 0 -1.8356 1.6419 -0.7277 C 0 0 0 0 0 0 -1.7509 2.8710 -0.0382 C 0 0 0 0 0 0 -2.6424 3.9207 -0.3313 C 0 0 0 0 0 0 -3.6353 3.7611 -1.3285 C 0 0 0 0 0 0 -3.6985 2.5423 -2.0314 C 0 0 0 0 0 0 -2.8098 1.4914 -1.7353 C 0 0 0 0 0 0 -4.5577 4.7269 -1.6663 O 0 0 0 0 0 0 -4.6419 5.8858 -0.8523 C 0 0 0 0 0 0 -5.8532 6.6834 -1.3561 C 0 0 2 0 0 0 -5.8072 6.7701 -2.4440 H 0 0 0 0 0 0 -5.9742 8.0760 -0.7168 C 0 0 0 0 0 0 -7.7227 9.7805 -0.1574 C 0 0 0 0 0 0 -9.2163 10.0972 -0.3224 C 0 0 0 0 0 0 -9.9236 8.9173 0.0339 O 0 0 0 0 0 0 -11.3011 8.9493 0.0460 C 0 0 0 0 0 0 -12.0805 10.0736 -0.3291 C 0 0 0 0 0 0 -13.4882 10.0069 -0.2849 C 0 0 0 0 0 0 -14.1378 8.8309 0.1359 C 0 0 0 0 0 0 -13.3670 7.7090 0.5018 C 0 0 0 0 0 0 -11.9599 7.7717 0.4577 C 0 0 0 0 0 0 -15.5413 8.7939 0.1531 N 0 0 0 0 0 0 -16.5001 9.2732 -0.7333 C 0 0 0 0 0 0 -17.7150 8.9536 -0.1675 C 0 0 0 0 0 0 -17.5060 8.3028 1.0488 N 0 0 0 0 0 0 -16.1920 8.2422 1.1858 C 0 0 0 0 0 0 -7.0316 5.9862 -0.9919 O 0 0 0 0 0 0 1.3019 2.2051 0.5033 H 0 0 0 0 0 0 2.1581 0.9632 1.4482 H 0 0 0 0 0 0 1.9331 0.7375 -0.3002 H 0 0 0 0 0 0 -1.2114 -0.2389 -0.9717 H 0 0 0 0 0 0 -1.0127 3.0214 0.7351 H 0 0 0 0 0 0 -2.5388 4.8343 0.2323 H 0 0 0 0 0 0 -4.4429 2.4037 -2.8017 H 0 0 0 0 0 0 -2.8924 0.5654 -2.2862 H 0 0 0 0 0 0 -4.7551 5.6306 0.2036 H 0 0 0 0 0 0 -3.7308 6.4758 -0.9665 H 0 0 0 0 0 0 -5.8065 7.9967 0.3594 H 0 0 0 0 0 0 -5.2204 8.7590 -1.1122 H 0 0 0 0 0 0 -7.5156 9.5918 0.8977 H 0 0 0 0 0 0 -7.1199 10.6408 -0.4524 H 0 0 0 0 0 0 -9.4932 10.9283 0.3291 H 0 0 0 0 0 0 -9.4383 10.3816 -1.3526 H 0 0 0 0 0 0 -11.6390 11.0028 -0.6548 H 0 0 0 0 0 0 -14.0867 10.8608 -0.5665 H 0 0 0 0 0 0 -13.8597 6.7973 0.8058 H 0 0 0 0 0 0 -11.3876 6.9010 0.7441 H 0 0 0 0 0 0 -16.2745 9.7766 -1.6634 H 0 0 0 0 0 0 -18.7143 9.1425 -0.5340 H 0 0 0 0 0 0 -15.7196 7.7977 2.0515 H 0 0 0 0 0 0 -6.8830 5.0629 -1.1872 H 0 0 0 0 0 0 -7.3372 8.5939 -0.9566 N 0 3 0 0 0 0 -7.9277 7.8028 -0.7032 H 0 0 0 0 0 0 -7.4714 8.7493 -1.9445 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 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 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 14 16 1 0 0 0 14 31 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 56 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 30 1 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 30 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03775827 > 14_S_31_13_16_15 > -30.0813 > 9.81288e-05 > 1 > 14_S_31_13_16_15 > 14_S_31_13_16_15 > ZINC03775827-400 $$$$ ZINC03775827 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.1935 0.8985 1.1205 C 0 0 0 0 0 0 -0.4869 0.2077 1.1670 S 0 0 0 0 0 0 -1.2813 0.9175 2.1777 O 0 0 0 0 0 0 -0.4069 -1.2562 1.1403 O 0 0 0 0 0 0 -1.1298 0.6430 -0.3705 N 0 0 0 0 0 0 -1.8802 1.7065 -0.7119 C 0 0 0 0 0 0 -1.7998 2.9339 -0.0197 C 0 0 0 0 0 0 -2.6196 4.0182 -0.3857 C 0 0 0 0 0 0 -3.5353 3.8941 -1.4591 C 0 0 0 0 0 0 -3.5858 2.6786 -2.1690 C 0 0 0 0 0 0 -2.7677 1.5935 -1.8010 C 0 0 0 0 0 0 -4.3940 4.8923 -1.8637 O 0 0 0 0 0 0 -4.5313 6.0326 -1.0305 C 0 0 0 0 0 0 -5.7193 6.8316 -1.5847 C 0 0 2 0 0 0 -5.6069 6.9537 -2.6643 H 0 0 0 0 0 0 -5.9017 8.2008 -0.9096 C 0 0 0 0 0 0 -7.7219 9.8335 -0.3630 C 0 0 0 0 0 0 -9.2234 10.1039 -0.5503 C 0 0 0 0 0 0 -9.9100 8.9084 -0.2020 O 0 0 0 0 0 0 -11.2860 8.9351 -0.1066 C 0 0 0 0 0 0 -12.0964 10.0428 -0.4628 C 0 0 0 0 0 0 -13.4988 9.9767 -0.3242 C 0 0 0 0 0 0 -14.1158 8.8071 0.1712 C 0 0 0 0 0 0 -13.3127 7.7002 0.5195 C 0 0 0 0 0 0 -11.9124 7.7686 0.3782 C 0 0 0 0 0 0 -15.5238 8.7459 0.3139 N 0 0 0 0 0 0 -16.4403 9.1700 -0.6218 C 0 0 0 0 0 0 -17.6896 8.9401 -0.1026 C 0 0 0 0 0 0 -16.1827 8.2666 1.3831 C 0 0 0 0 0 0 -6.9057 6.1031 -1.3168 O 0 0 0 0 0 0 1.1420 1.9773 1.0034 H 0 0 0 0 0 0 1.6861 0.6518 2.0596 H 0 0 0 0 0 0 1.7417 0.4485 0.2957 H 0 0 0 0 0 0 -1.2808 -0.1813 -0.9316 H 0 0 0 0 0 0 -1.1199 3.0534 0.8109 H 0 0 0 0 0 0 -2.5232 4.9299 0.1823 H 0 0 0 0 0 0 -4.2674 2.5678 -2.9994 H 0 0 0 0 0 0 -2.8402 0.6698 -2.3573 H 0 0 0 0 0 0 -4.7053 5.7552 0.0114 H 0 0 0 0 0 0 -3.6180 6.6283 -1.0786 H 0 0 0 0 0 0 -5.7782 8.0907 0.1698 H 0 0 0 0 0 0 -5.1480 8.9132 -1.2497 H 0 0 0 0 0 0 -7.5310 9.6190 0.6902 H 0 0 0 0 0 0 -7.1448 10.7248 -0.6151 H 0 0 0 0 0 0 -9.5269 10.9279 0.0983 H 0 0 0 0 0 0 -9.4432 10.3845 -1.5819 H 0 0 0 0 0 0 -11.6736 10.9603 -0.8448 H 0 0 0 0 0 0 -14.0933 10.8393 -0.5916 H 0 0 0 0 0 0 -13.7560 6.7851 0.8861 H 0 0 0 0 0 0 -11.3108 6.9115 0.6488 H 0 0 0 0 0 0 -16.1484 9.5907 -1.5772 H 0 0 0 0 0 0 -18.6757 9.1262 -0.5146 H 0 0 0 0 0 0 -15.7356 7.8690 2.2808 H 0 0 0 0 0 0 -6.7203 5.1894 -1.5270 H 0 0 0 0 0 0 -7.2667 8.6927 -1.1925 N 0 3 0 0 0 0 -7.8399 7.8721 -1.0015 H 0 0 0 0 0 0 -7.3551 8.8864 -2.1789 H 0 0 0 0 0 0 -17.4941 8.3846 1.1337 N 0 3 0 0 0 0 -18.2370 8.1041 1.7689 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 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 1 0 0 0 14 16 1 0 0 0 14 30 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 55 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 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 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 58 1 0 0 0 29 53 1 0 0 0 29 58 2 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 55 1 58 1 M END > ZINC03775827 > 14_S_30_13_16_15 > 37.4484 > 9.36294e-05 > 1 > 14_S_30_13_16_15 > 14_S_30_13_16_15 > ZINC03775827-401 $$$$ ZINC03785211 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 9.8157 5.1449 -2.0330 C 0 0 0 0 0 0 9.0037 4.3821 -2.8931 C 0 0 0 0 0 0 7.6273 4.6605 -2.9947 C 0 0 0 0 0 0 7.0576 5.7029 -2.2305 C 0 0 0 0 0 0 7.8776 6.4724 -1.3759 C 0 0 0 0 0 0 9.2538 6.1911 -1.2775 C 0 0 0 0 0 0 5.5717 5.9921 -2.3184 C 0 0 0 0 0 0 3.4889 6.0193 -0.9967 C 0 0 0 0 0 0 2.7664 5.4547 0.2366 C 0 0 0 0 0 0 2.7373 3.9881 0.1702 N 0 0 0 0 0 0 4.0815 3.4023 0.1314 C 0 0 0 0 0 0 4.8572 3.9473 -1.0870 C 0 0 0 0 0 0 1.5842 3.3116 -0.0533 C 0 0 0 0 0 0 0.5382 3.9083 -0.2901 O 0 0 0 0 0 0 1.5816 1.7756 -0.0061 C 0 0 0 0 0 0 0.1669 1.1662 -0.0573 C 0 0 0 0 0 0 0.1725 -0.3632 0.0342 C 0 0 0 0 0 0 -1.1720 -0.8096 -0.0383 O 0 0 0 0 0 0 -1.4203 -2.1616 0.0253 C 0 0 0 0 0 0 -0.4201 -3.1541 0.1617 C 0 0 0 0 0 0 -0.7733 -4.5158 0.2170 C 0 0 0 0 0 0 -2.1152 -4.9303 0.1402 C 0 0 0 0 0 0 -3.1213 -3.9241 0.0032 C 0 0 0 0 0 0 -2.7676 -2.5605 -0.0525 C 0 0 0 0 0 0 -4.4810 -4.3039 -0.0766 C 0 0 0 0 0 0 -4.7290 -5.6807 -0.0125 C 0 0 0 0 0 0 -3.6991 -6.5911 0.1202 C 0 0 0 0 0 0 -2.4015 -6.2539 0.1978 N 0 0 0 0 0 0 -4.3157 -7.8418 0.1484 N 0 0 0 0 0 0 -3.8182 -8.7109 0.2385 H 0 0 0 0 0 0 -5.6463 -7.7183 0.0399 C 0 0 0 0 0 0 -6.4626 -8.6296 0.0319 O 0 0 0 0 0 0 -5.9209 -6.4093 -0.0592 N 0 0 0 0 0 0 -6.8459 -6.0195 -0.1522 H 0 0 0 0 0 0 10.8744 4.9345 -1.9616 H 0 0 0 0 0 0 9.4442 3.5880 -3.4809 H 0 0 0 0 0 0 7.0244 4.0683 -3.6693 H 0 0 0 0 0 0 7.4725 7.2904 -0.7965 H 0 0 0 0 0 0 9.8867 6.7822 -0.6292 H 0 0 0 0 0 0 5.1583 5.5939 -3.2473 H 0 0 0 0 0 0 5.4444 7.0756 -2.3644 H 0 0 0 0 0 0 2.8991 5.8079 -1.8915 H 0 0 0 0 0 0 3.5524 7.1059 -0.9137 H 0 0 0 0 0 0 1.7701 5.8967 0.3145 H 0 0 0 0 0 0 3.2789 5.7545 1.1522 H 0 0 0 0 0 0 4.5994 3.6613 1.0567 H 0 0 0 0 0 0 4.0812 2.3127 0.1004 H 0 0 0 0 0 0 4.4170 3.5498 -2.0038 H 0 0 0 0 0 0 5.8817 3.5737 -1.0470 H 0 0 0 0 0 0 2.0714 1.4519 0.9129 H 0 0 0 0 0 0 2.1646 1.3940 -0.8443 H 0 0 0 0 0 0 -0.3318 1.4636 -0.9814 H 0 0 0 0 0 0 -0.4399 1.5678 0.7562 H 0 0 0 0 0 0 0.7542 -0.7840 -0.7877 H 0 0 0 0 0 0 0.6255 -0.6786 0.9755 H 0 0 0 0 0 0 0.6260 -2.8997 0.2268 H 0 0 0 0 0 0 -0.0085 -5.2697 0.3214 H 0 0 0 0 0 0 -3.5309 -1.8036 -0.1558 H 0 0 0 0 0 0 -5.2774 -3.5823 -0.1801 H 0 0 0 0 0 0 4.8502 5.4384 -1.1444 N 0 3 0 0 0 0 5.3796 5.7492 -0.3415 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 60 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 60 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 60 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 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 19 24 2 0 0 0 19 20 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 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 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 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03785211 > 13.477 > 7.51492e-05 > 1 > ZINC03785211-402 $$$$ ZINC03789716 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.3325 -1.6659 9.8618 C 0 0 0 0 0 0 -0.7261 -0.2459 9.8064 C 0 0 2 0 0 0 0.1379 -0.2416 9.1418 H 0 0 0 0 0 0 -0.1917 0.1866 11.1983 C 0 0 0 0 0 0 -1.3251 0.6419 12.1241 C 0 0 0 0 0 0 -1.2303 0.5519 13.3426 O 0 0 0 0 0 0 -2.4054 1.1606 11.5120 N 0 0 0 0 0 0 -2.5498 1.3612 10.1550 N 0 0 0 0 0 0 -1.7614 0.7647 9.3164 C 0 0 0 0 0 0 -1.8040 1.1113 7.8713 C 0 0 0 0 0 0 -2.3552 2.3504 7.4756 C 0 0 0 0 0 0 -2.4098 2.6880 6.1096 C 0 0 0 0 0 0 -1.9141 1.8020 5.1285 C 0 0 0 0 0 0 -1.3789 0.5543 5.5337 C 0 0 0 0 0 0 -1.3205 0.2090 6.8982 C 0 0 0 0 0 0 -2.0237 2.2104 3.7703 N 0 0 0 0 0 0 -1.3552 1.7603 2.6943 C 0 0 0 0 0 0 -0.4873 0.8913 2.7235 O 0 0 0 0 0 0 -1.7146 2.4143 1.3559 C 0 0 0 0 0 0 -0.8682 1.8703 0.1876 C 0 0 0 0 0 0 -1.2147 2.5079 -1.1637 C 0 0 0 0 0 0 -0.3745 1.9553 -2.2388 N 0 0 0 0 0 0 -0.4345 2.2636 -3.5430 C 0 0 0 0 0 0 -1.3743 3.3998 -4.9664 H 0 0 0 0 0 0 0.4121 1.6658 -4.3946 N 0 0 0 0 0 0 0.4925 1.8838 -5.8490 C 0 0 0 0 0 0 1.6371 1.0755 -6.4734 C 0 0 0 0 0 0 1.7906 1.3253 -7.9802 C 0 0 0 0 0 0 2.9782 0.6045 -8.5316 C 0 0 0 0 0 0 3.0330 -0.4450 -9.4214 C 0 0 0 0 0 0 4.3837 -0.7068 -9.5964 N 0 0 0 0 0 0 4.7954 -1.4089 -10.1960 H 0 0 0 0 0 0 5.0615 0.1564 -8.8357 C 0 0 0 0 0 0 4.2685 0.9779 -8.1581 N 0 0 0 0 0 0 -1.6973 -1.9955 8.8894 H 0 0 0 0 0 0 -0.5916 -2.3940 10.1932 H 0 0 0 0 0 0 -2.1737 -1.7189 10.5547 H 0 0 0 0 0 0 0.4938 1.0275 11.0901 H 0 0 0 0 0 0 0.3717 -0.6168 11.6733 H 0 0 0 0 0 0 -3.1510 1.5196 12.0904 H 0 0 0 0 0 0 -2.7347 3.0488 8.2083 H 0 0 0 0 0 0 -2.8330 3.6416 5.8297 H 0 0 0 0 0 0 -1.0137 -0.1641 4.8153 H 0 0 0 0 0 0 -0.9093 -0.7512 7.1681 H 0 0 0 0 0 0 -2.6583 2.9755 3.6080 H 0 0 0 0 0 0 -1.5734 3.4919 1.4477 H 0 0 0 0 0 0 -2.7737 2.2412 1.1618 H 0 0 0 0 0 0 -1.0024 0.7884 0.1236 H 0 0 0 0 0 0 0.1889 2.0337 0.4077 H 0 0 0 0 0 0 -2.2639 2.3285 -1.4029 H 0 0 0 0 0 0 -1.0687 3.5882 -1.1175 H 0 0 0 0 0 0 0.3156 1.2835 -1.9265 H 0 0 0 0 0 0 1.0846 1.0008 -4.0335 H 0 0 0 0 0 0 -0.4573 1.6050 -6.3077 H 0 0 0 0 0 0 0.6473 2.9471 -6.0384 H 0 0 0 0 0 0 2.5749 1.3369 -5.9794 H 0 0 0 0 0 0 1.4866 0.0083 -6.3039 H 0 0 0 0 0 0 0.8864 1.0144 -8.5044 H 0 0 0 0 0 0 1.9000 2.3940 -8.1694 H 0 0 0 0 0 0 2.2578 -0.9987 -9.9333 H 0 0 0 0 0 0 6.1406 0.1853 -8.7771 H 0 0 0 0 0 0 -1.3257 3.1548 -3.9883 N 0 3 0 0 0 0 -1.9667 3.6147 -3.3591 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 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 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 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 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 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 52 1 0 0 0 23 25 1 0 0 0 23 62 2 0 0 0 24 62 1 0 0 0 25 26 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 58 1 0 0 0 28 59 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03789716 > 2_R_9_4_1_3 > 3.77007 > 8.70001e-05 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC03789716-403 $$$$ ZINC03791571 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -3.1311 -3.3575 -5.1953 C 0 0 0 0 0 0 -3.5838 -1.8955 -5.2248 C 0 0 0 0 0 0 -3.1076 -1.2354 -4.0629 O 0 0 0 0 0 0 -3.3948 0.0600 -3.8820 C 0 0 0 0 0 0 -4.0434 0.7643 -4.6573 O 0 0 0 0 0 0 -2.7941 0.6116 -2.5822 C 0 0 0 0 0 0 -3.2978 2.0133 -2.1425 C 0 0 1 0 0 0 -4.3872 1.9460 -2.1132 H 0 0 0 0 0 0 -2.8770 2.3560 -0.7050 C 0 0 0 0 0 0 -3.7433 3.1004 0.1191 C 0 0 0 0 0 0 -3.3627 3.3598 1.4459 C 0 0 0 0 0 0 -2.1299 2.8724 1.9016 C 0 0 0 0 0 0 -1.2708 2.1735 1.1264 N 0 0 0 0 0 0 -1.6469 1.9391 -0.1541 C 0 0 0 0 0 0 -3.0234 3.0208 -3.1809 N 0 0 0 0 0 0 -2.5076 4.2577 -3.1433 C 0 0 0 0 0 0 -2.1798 4.8474 -2.1143 O 0 0 0 0 0 0 -2.2882 4.9355 -4.5075 C 0 0 0 0 0 0 -0.8785 5.5488 -4.7325 C 0 0 0 0 0 0 0.2483 4.7476 -4.0765 C 0 0 0 0 0 0 0.6184 3.6888 -4.5784 O 0 0 0 0 0 0 0.7480 5.2630 -2.9448 N 0 0 0 0 0 0 1.2844 4.4989 -1.8851 C 0 0 0 0 0 0 2.1995 3.4382 -2.0824 C 0 0 0 0 0 0 2.5880 2.6279 -0.9957 C 0 0 0 0 0 0 2.0688 2.8813 0.2932 C 0 0 0 0 0 0 1.2258 3.9934 0.5016 C 0 0 0 0 0 0 0.8351 4.7975 -0.5835 C 0 0 0 0 0 0 2.3394 1.9688 1.3976 C 0 0 0 0 0 0 3.5844 1.5772 1.6686 N 0 0 0 0 0 0 -3.4846 -3.8896 -6.0788 H 0 0 0 0 0 0 -2.0437 -3.4322 -5.1744 H 0 0 0 0 0 0 -3.5221 -3.8726 -4.3177 H 0 0 0 0 0 0 -4.6729 -1.8399 -5.2634 H 0 0 0 0 0 0 -3.1984 -1.4003 -6.1175 H 0 0 0 0 0 0 -1.7109 0.6186 -2.6989 H 0 0 0 0 0 0 -3.0220 -0.1124 -1.7995 H 0 0 0 0 0 0 -4.6905 3.4602 -0.2564 H 0 0 0 0 0 0 -4.0104 3.9226 2.1029 H 0 0 0 0 0 0 -1.8148 3.0552 2.9183 H 0 0 0 0 0 0 -0.9358 1.3826 -0.7459 H 0 0 0 0 0 0 -3.2778 2.7007 -4.1089 H 0 0 0 0 0 0 -3.0456 5.7106 -4.6254 H 0 0 0 0 0 0 -2.4762 4.2100 -5.3003 H 0 0 0 0 0 0 -0.6745 5.6175 -5.8015 H 0 0 0 0 0 0 -0.8668 6.5728 -4.3577 H 0 0 0 0 0 0 0.3167 6.1340 -2.6756 H 0 0 0 0 0 0 2.5637 3.2090 -3.0754 H 0 0 0 0 0 0 3.2347 1.7805 -1.1764 H 0 0 0 0 0 0 0.8241 4.2044 1.4833 H 0 0 0 0 0 0 0.1290 5.6007 -0.4189 H 0 0 0 0 0 0 1.4191 0.8839 2.9131 H 0 0 0 0 0 0 4.3400 1.9804 1.1301 H 0 0 0 0 0 0 3.8125 0.9369 2.4130 H 0 0 0 0 0 0 1.3272 1.5130 2.1330 N 0 3 0 0 0 0 0.3753 1.7504 1.8119 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 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 1 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 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 29 55 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03791571 > 7_S_15_9_6_8 > -78.6812 > 6.32041e-05 > 1 > 7_S_15_9_6_8 > 7_S_15_9_6_8 > ZINC03791571-404 $$$$ ZINC03791681 3D Structure written by MMmdl. 54 54 0 0 1 0 999 V2000 -6.2124 7.5250 3.8431 C 0 0 0 0 0 0 -6.2337 6.0386 3.4789 C 0 0 0 0 0 0 -4.9135 5.6115 3.2004 O 0 0 0 0 0 0 -4.6938 4.3468 2.8140 C 0 0 0 0 0 0 -5.5530 3.4691 2.7098 O 0 0 0 0 0 0 -3.2173 4.0705 2.5235 C 0 0 0 0 0 0 -2.6398 4.8737 1.3302 C 0 0 1 0 0 0 -3.0898 5.8699 1.3168 H 0 0 0 0 0 0 -1.1193 5.0746 1.4899 C 0 0 0 0 0 0 -0.5067 5.9164 0.3847 C 0 0 0 0 0 0 0.1490 7.0699 0.5853 C 0 0 0 0 0 0 -2.9154 4.2223 0.0456 N 0 0 0 0 0 0 -4.0233 4.3684 -0.6900 C 0 0 0 0 0 0 -4.9928 5.0323 -0.3186 O 0 0 0 0 0 0 -4.0510 3.6303 -2.0322 C 0 0 0 0 0 0 -5.3415 3.8714 -2.8455 C 0 0 0 0 0 0 -6.4895 2.9885 -2.3608 C 0 0 0 0 0 0 -6.7607 1.9531 -2.9628 O 0 0 0 0 0 0 -7.1339 3.4183 -1.2659 N 0 0 0 0 0 0 -8.1710 2.7771 -0.5437 C 0 0 0 0 0 0 -9.0842 1.8701 -1.1333 C 0 0 0 0 0 0 -10.0837 1.2552 -0.3529 C 0 0 0 0 0 0 -10.1910 1.5466 1.0250 C 0 0 0 0 0 0 -9.2982 2.4721 1.6099 C 0 0 0 0 0 0 -8.3009 3.0863 0.8259 C 0 0 0 0 0 0 -11.2133 0.8907 1.8372 C 0 0 0 0 0 0 -11.4209 -0.4213 1.7255 N 0 0 0 0 0 0 -5.8131 8.1230 3.0233 H 0 0 0 0 0 0 -7.2164 7.8877 4.0630 H 0 0 0 0 0 0 -5.5922 7.7049 4.7217 H 0 0 0 0 0 0 -6.8666 5.8759 2.6054 H 0 0 0 0 0 0 -6.6467 5.4529 4.3013 H 0 0 0 0 0 0 -3.0699 3.0007 2.3768 H 0 0 0 0 0 0 -2.6754 4.3310 3.4327 H 0 0 0 0 0 0 -0.6082 4.1110 1.5124 H 0 0 0 0 0 0 -0.9118 5.5512 2.4496 H 0 0 0 0 0 0 -0.6119 5.5467 -0.6253 H 0 0 0 0 0 0 0.5654 7.6247 -0.2436 H 0 0 0 0 0 0 0.2828 7.4811 1.5758 H 0 0 0 0 0 0 -2.1764 3.6518 -0.3372 H 0 0 0 0 0 0 -3.1975 3.9706 -2.6192 H 0 0 0 0 0 0 -3.9018 2.5628 -1.8607 H 0 0 0 0 0 0 -5.6383 4.9215 -2.8335 H 0 0 0 0 0 0 -5.1539 3.6296 -3.8923 H 0 0 0 0 0 0 -6.6878 4.2167 -0.8208 H 0 0 0 0 0 0 -9.0280 1.6339 -2.1873 H 0 0 0 0 0 0 -10.7676 0.5666 -0.8297 H 0 0 0 0 0 0 -9.3484 2.7021 2.6653 H 0 0 0 0 0 0 -7.6132 3.7810 1.2885 H 0 0 0 0 0 0 -12.6521 1.1890 3.2940 H 0 0 0 0 0 0 -10.8058 -0.9492 1.1186 H 0 0 0 0 0 0 -12.1236 -0.9244 2.2452 H 0 0 0 0 0 0 -11.9480 1.5959 2.6975 N 0 3 0 0 0 0 -11.8240 2.5998 2.7194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 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 37 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 13 14 2 0 0 0 13 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 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 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 53 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03791681 > 7_R_12_6_9_8 > -49.1037 > 8.13665e-05 > 1 > 7_R_12_6_9_8 > 7_R_12_6_9_8 > ZINC03791681-405 $$$$ ZINC03796512 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.5990 -2.6895 4.9226 C 0 0 0 0 0 0 3.3845 -2.1219 5.3418 C 0 0 0 0 0 0 2.1659 -2.7514 5.0258 C 0 0 0 0 0 0 2.1262 -3.9701 4.2977 C 0 0 0 0 0 0 3.3697 -4.5154 3.8726 C 0 0 0 0 0 0 4.5892 -3.8854 4.1856 C 0 0 0 0 0 0 0.7571 -4.6154 3.9173 C 0 0 0 0 0 0 -0.2675 -4.6098 5.0886 C 0 0 0 0 0 0 -1.6542 -4.7797 4.8343 C 0 0 0 0 0 0 -2.5917 -4.8069 5.8842 C 0 0 0 0 0 0 -2.1620 -4.6872 7.2165 C 0 0 0 0 0 0 -0.7909 -4.5619 7.4964 C 0 0 0 0 0 0 0.1456 -4.5379 6.4460 C 0 0 0 0 0 0 0.1892 -3.8601 2.6484 C 0 0 2 0 0 0 -0.6013 -4.4781 2.2177 H 0 0 0 0 0 0 1.1663 -3.5486 1.4989 C 0 0 0 0 0 0 0.4301 -2.5156 0.6425 C 0 0 0 0 0 0 -0.4455 -2.4788 2.8703 C 0 0 0 0 0 0 -0.6012 -0.4036 1.5113 C 0 0 0 0 0 0 -1.0789 0.1823 0.1699 C 0 0 0 0 0 0 -1.0846 1.6958 0.2090 C 0 0 0 0 0 0 -2.2780 2.3999 0.4760 C 0 0 0 0 0 0 -2.2693 3.8075 0.5421 C 0 0 0 0 0 0 -1.0687 4.5247 0.3357 C 0 0 0 0 0 0 0.1216 3.8141 0.0750 C 0 0 0 0 0 0 0.1152 2.4084 0.0039 C 0 0 0 0 0 0 -1.0285 6.0210 0.4396 C 0 0 0 0 0 0 -0.0460 6.6107 0.8701 O 0 0 0 0 0 0 -2.0872 6.6736 -0.0216 N 0 0 0 0 0 0 0.9445 -6.1275 3.5624 C 0 0 0 0 0 0 0.8389 -6.5280 2.4071 O 0 0 0 0 0 0 1.2305 -6.9879 4.5359 N 0 0 0 0 0 0 5.5371 -2.2108 5.1676 H 0 0 0 0 0 0 3.3913 -1.2052 5.9151 H 0 0 0 0 0 0 1.2554 -2.2917 5.3808 H 0 0 0 0 0 0 3.4241 -5.4224 3.2869 H 0 0 0 0 0 0 5.5226 -4.3222 3.8582 H 0 0 0 0 0 0 -2.0258 -4.9214 3.8312 H 0 0 0 0 0 0 -3.6437 -4.9393 5.6722 H 0 0 0 0 0 0 -2.8799 -4.7157 8.0247 H 0 0 0 0 0 0 -0.4559 -4.4963 8.5226 H 0 0 0 0 0 0 1.1911 -4.4714 6.7120 H 0 0 0 0 0 0 2.0886 -3.0960 1.8643 H 0 0 0 0 0 0 1.4483 -4.4349 0.9278 H 0 0 0 0 0 0 -0.0732 -3.0027 -0.1946 H 0 0 0 0 0 0 1.1350 -1.7947 0.2233 H 0 0 0 0 0 0 0.2140 -1.8459 3.4622 H 0 0 0 0 0 0 -1.4062 -2.5196 3.3843 H 0 0 0 0 0 0 0.3938 -0.0270 1.7583 H 0 0 0 0 0 0 -1.2674 -0.0496 2.3007 H 0 0 0 0 0 0 -2.0827 -0.1709 -0.0715 H 0 0 0 0 0 0 -0.4350 -0.1331 -0.6525 H 0 0 0 0 0 0 -3.2075 1.8735 0.6408 H 0 0 0 0 0 0 -3.1856 4.3329 0.7710 H 0 0 0 0 0 0 1.0456 4.3584 -0.0697 H 0 0 0 0 0 0 1.0419 1.8922 -0.2024 H 0 0 0 0 0 0 -2.8518 6.1722 -0.4389 H 0 0 0 0 0 0 -2.0643 7.6806 0.0093 H 0 0 0 0 0 0 1.2831 -6.6665 5.4909 H 0 0 0 0 0 0 1.3476 -7.9621 4.3044 H 0 0 0 0 0 0 -0.5922 -1.8879 1.5188 N 0 3 1 0 0 0 -1.4917 -2.1967 1.1750 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 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 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 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 61 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 61 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 61 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 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 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 59 1 0 0 0 32 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03796512 > 14_S_18_7_16_15 > 61_R_18_19_17_62 > 37.918 > 7.4104e-05 > 1 > 14_S_18_7_16_15 > 61_R_18_19_17_62 > 14_S_18_7_16_15 > 61_R_18_19_17_62 > ZINC03796512-406 $$$$ ZINC03799456 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.9631 2.7132 -5.9584 C 0 0 0 0 0 0 -0.9332 1.6698 -5.9874 N 0 0 0 0 0 0 -0.4239 1.2776 -7.3098 C 0 0 0 0 0 0 -0.9583 -0.1035 -7.7428 C 0 0 0 0 0 0 -0.8228 -1.8673 -9.4791 C 0 0 0 0 0 0 -0.1481 -2.2889 -10.7980 C 0 0 0 0 0 0 -0.7261 -3.5806 -11.3504 C 0 0 0 0 0 0 -0.0233 -4.8068 -11.2504 C 0 0 0 0 0 0 -0.5739 -6.0030 -11.7763 C 0 0 0 0 0 0 -1.8373 -5.9949 -12.4102 C 0 0 0 0 0 0 -2.5226 -4.7747 -12.5043 C 0 0 0 0 0 0 -1.9815 -3.6001 -11.9916 C 0 0 0 0 0 0 -3.0453 -2.2383 -12.2358 S 0 0 0 0 0 0 -4.2720 -3.2882 -13.0540 C 0 0 0 0 0 0 -5.3443 -2.8729 -13.4741 O 0 0 0 0 0 0 -3.7830 -4.5829 -13.0905 N 0 0 0 0 0 0 -4.3161 -5.3309 -13.5099 H 0 0 0 0 0 0 -2.3979 -7.1286 -12.9216 O 0 0 0 0 0 0 -0.4286 1.0989 -4.8674 C 0 0 0 0 0 0 0.3925 0.1836 -4.9481 O 0 0 0 0 0 0 -0.8975 1.5973 -3.4924 C 0 0 0 0 0 0 -0.1161 0.9917 -2.3170 C 0 0 0 0 0 0 -0.6370 1.5383 -1.1163 O 0 0 0 0 0 0 0.0212 1.0476 0.0418 C 0 0 0 0 0 0 -0.6054 1.6937 1.2824 C 0 0 0 0 0 0 0.0462 1.2153 2.5660 C 0 0 0 0 0 0 -0.4600 0.0831 3.2391 C 0 0 0 0 0 0 0.1483 -0.3630 4.4286 C 0 0 0 0 0 0 1.2642 0.3202 4.9491 C 0 0 0 0 0 0 1.7719 1.4504 4.2798 C 0 0 0 0 0 0 1.1645 1.8975 3.0903 C 0 0 0 0 0 0 -1.5477 3.6492 -5.5809 H 0 0 0 0 0 0 -2.3842 2.9160 -6.9434 H 0 0 0 0 0 0 -2.7987 2.4314 -5.3156 H 0 0 0 0 0 0 -0.6775 2.0347 -8.0535 H 0 0 0 0 0 0 0.6682 1.2682 -7.2715 H 0 0 0 0 0 0 -0.7597 -0.8563 -6.9779 H 0 0 0 0 0 0 -2.0428 -0.0557 -7.8597 H 0 0 0 0 0 0 -0.6371 -2.6245 -8.7146 H 0 0 0 0 0 0 -1.9050 -1.8143 -9.6083 H 0 0 0 0 0 0 -0.2655 -1.5144 -11.5583 H 0 0 0 0 0 0 0.9266 -2.4139 -10.6553 H 0 0 0 0 0 0 0.9473 -4.8470 -10.7762 H 0 0 0 0 0 0 -0.0158 -6.9247 -11.6882 H 0 0 0 0 0 0 -1.8620 -7.9059 -12.8578 H 0 0 0 0 0 0 -1.9552 1.3634 -3.3727 H 0 0 0 0 0 0 -0.8012 2.6824 -3.4525 H 0 0 0 0 0 0 0.9468 1.2248 -2.4048 H 0 0 0 0 0 0 -0.2194 -0.0950 -2.3071 H 0 0 0 0 0 0 -0.0755 -0.0380 0.0972 H 0 0 0 0 0 0 1.0861 1.2820 -0.0033 H 0 0 0 0 0 0 -0.5200 2.7791 1.2192 H 0 0 0 0 0 0 -1.6728 1.4734 1.3172 H 0 0 0 0 0 0 -1.3165 -0.4470 2.8482 H 0 0 0 0 0 0 -0.2423 -1.2287 4.9439 H 0 0 0 0 0 0 1.7292 -0.0210 5.8629 H 0 0 0 0 0 0 2.6268 1.9756 4.6810 H 0 0 0 0 0 0 1.5607 2.7665 2.5846 H 0 0 0 0 0 0 -0.3383 -0.5508 -9.0084 N 0 3 0 0 0 0 0.6614 -0.6035 -8.8643 H 0 0 0 0 0 0 -0.5290 0.1382 -9.7235 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 19 1 0 0 0 3 4 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 59 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 59 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 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 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 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 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 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 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC03799456 > 17.365 > 0.000103668 > 1 > ZINC03799456-407 $$$$ ZINC03800699 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 1.4319 -1.3608 -12.4161 C 0 0 0 0 0 0 1.3958 -1.6488 -10.9131 C 0 0 0 0 0 0 0.1188 -2.1576 -10.5672 O 0 0 0 0 0 0 -0.1359 -2.4786 -9.2922 C 0 0 0 0 0 0 0.6446 -2.3549 -8.3461 O 0 0 0 0 0 0 -1.5552 -3.0101 -9.0802 C 0 0 0 0 0 0 -2.5031 -2.0189 -8.3638 C 0 0 1 0 0 0 -2.5212 -1.1008 -8.9542 H 0 0 0 0 0 0 -3.9338 -2.5635 -8.3513 C 0 0 0 0 0 0 -4.9364 -1.9760 -9.1479 C 0 0 0 0 0 0 -6.2329 -2.5167 -9.1169 C 0 0 0 0 0 0 -6.4812 -3.6196 -8.2832 C 0 0 0 0 0 0 -5.5341 -4.1912 -7.5161 N 0 0 0 0 0 0 -4.2958 -3.6632 -7.5463 C 0 0 0 0 0 0 -1.9645 -1.6183 -7.0534 N 0 0 0 0 0 0 -2.5898 -0.9862 -6.0531 C 0 0 0 0 0 0 -3.7241 -0.5276 -6.1218 O 0 0 0 0 0 0 -1.8367 -0.8909 -4.9524 N 0 0 0 0 0 0 -2.3159 -0.2633 -3.7286 C 0 0 0 0 0 0 -1.3261 -0.4597 -2.5715 C 0 0 0 0 0 0 -1.8472 0.1595 -1.2664 C 0 0 0 0 0 0 -0.8887 -0.0362 -0.0826 C 0 0 0 0 0 0 -1.4515 0.5467 1.2011 C 0 0 0 0 0 0 -1.1849 1.8872 1.5492 C 0 0 0 0 0 0 -1.7232 2.4344 2.7318 C 0 0 0 0 0 0 -2.5328 1.6419 3.5768 C 0 0 0 0 0 0 -2.7972 0.2981 3.2280 C 0 0 0 0 0 0 -2.2597 -0.2450 2.0434 C 0 0 0 0 0 0 -3.0961 2.2086 4.8003 C 0 0 0 0 0 0 -3.6680 3.4127 4.7842 N 0 0 0 0 0 0 2.4046 -0.9678 -12.7125 H 0 0 0 0 0 0 1.2481 -2.2671 -12.9937 H 0 0 0 0 0 0 0.6760 -0.6259 -12.6937 H 0 0 0 0 0 0 1.5967 -0.7360 -10.3501 H 0 0 0 0 0 0 2.1675 -2.3738 -10.6499 H 0 0 0 0 0 0 -1.4914 -3.9441 -8.5222 H 0 0 0 0 0 0 -1.9692 -3.2652 -10.0565 H 0 0 0 0 0 0 -4.7189 -1.1246 -9.7760 H 0 0 0 0 0 0 -7.0261 -2.0911 -9.7131 H 0 0 0 0 0 0 -7.4671 -4.0581 -8.2347 H 0 0 0 0 0 0 -3.5617 -4.1436 -6.9162 H 0 0 0 0 0 0 -0.9999 -1.8758 -6.9042 H 0 0 0 0 0 0 -0.9082 -1.2786 -4.9541 H 0 0 0 0 0 0 -3.2875 -0.6890 -3.4674 H 0 0 0 0 0 0 -2.4804 0.7993 -3.9178 H 0 0 0 0 0 0 -0.3643 -0.0144 -2.8309 H 0 0 0 0 0 0 -1.1484 -1.5259 -2.4215 H 0 0 0 0 0 0 -2.8149 -0.2831 -1.0247 H 0 0 0 0 0 0 -2.0276 1.2248 -1.4181 H 0 0 0 0 0 0 -0.6876 -1.0985 0.0649 H 0 0 0 0 0 0 0.0749 0.4277 -0.2990 H 0 0 0 0 0 0 -0.5671 2.4992 0.9053 H 0 0 0 0 0 0 -1.4977 3.4613 2.9859 H 0 0 0 0 0 0 -3.4279 -0.3215 3.8511 H 0 0 0 0 0 0 -2.4764 -1.2707 1.7748 H 0 0 0 0 0 0 -3.4358 1.8619 6.8126 H 0 0 0 0 0 0 -3.7640 3.8826 3.8929 H 0 0 0 0 0 0 -4.0566 3.8583 5.6014 H 0 0 0 0 0 0 -3.0449 1.5274 5.9450 N 0 3 0 0 0 0 -2.5472 0.6462 5.9536 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 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 1 0 0 0 18 19 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 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 59 2 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03800699 > 7_S_15_9_6_8 > -45.6276 > 8.99386e-05 > 1 > 7_S_15_9_6_8 > 7_S_15_9_6_8 > ZINC03800699-408 $$$$ ZINC03801311 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.7267 7.2421 -0.7210 C 0 0 0 0 0 0 7.7082 7.1507 0.2472 C 0 0 0 0 0 0 7.1717 5.8936 0.5888 C 0 0 0 0 0 0 7.6471 4.7229 -0.0400 C 0 0 0 0 0 0 8.6740 4.8189 -1.0031 C 0 0 0 0 0 0 9.2103 6.0760 -1.3452 C 0 0 0 0 0 0 7.0874 3.3648 0.3430 C 0 0 0 0 0 0 5.7134 3.4389 0.7040 O 0 0 0 0 0 0 5.0731 2.2814 1.0876 C 0 0 0 0 0 0 5.6832 1.0031 1.1296 C 0 0 0 0 0 0 4.9412 -0.1260 1.5276 C 0 0 0 0 0 0 3.5868 0.0054 1.8857 C 0 0 0 0 0 0 2.9708 1.2723 1.8514 C 0 0 0 0 0 0 3.7184 2.4005 1.4551 C 0 0 0 0 0 0 1.5055 1.4133 2.2233 C 0 0 0 0 0 0 0.5731 1.2768 0.9901 C 0 0 1 0 0 0 1.1247 0.7933 0.1827 H 0 0 0 0 0 0 -0.6366 0.3634 1.2557 C 0 0 0 0 0 0 -0.4697 -0.7402 1.7643 O 0 0 0 0 0 0 -1.8620 0.7402 0.8811 N 0 0 0 0 0 0 -2.2020 1.9242 0.3591 C 0 0 0 0 0 0 -3.3467 2.0999 -0.0605 O 0 0 0 0 0 0 -1.2462 2.8870 0.2680 N 0 0 0 0 0 0 0.0782 2.6417 0.4610 C 0 0 0 0 0 0 0.9239 3.4912 0.1762 O 0 0 0 0 0 0 -1.6777 4.2497 -0.0847 C 0 0 0 0 0 0 -2.1321 4.3499 -1.4068 O 0 0 0 0 0 0 -1.2430 4.0631 -2.4859 C 0 0 1 0 0 0 -0.7542 3.1051 -2.3062 H 0 0 0 0 0 0 -2.1905 3.8913 -3.6900 C 0 0 0 0 0 0 -0.1528 5.1478 -2.6641 C 0 0 0 0 0 0 -0.7246 6.3510 -3.1405 O 0 0 0 0 0 0 9.1413 8.2058 -0.9805 H 0 0 0 0 0 0 7.3420 8.0441 0.7320 H 0 0 0 0 0 0 6.3952 5.8270 1.3372 H 0 0 0 0 0 0 9.0558 3.9287 -1.4816 H 0 0 0 0 0 0 9.9967 6.1458 -2.0831 H 0 0 0 0 0 0 7.6761 2.9821 1.1782 H 0 0 0 0 0 0 7.2108 2.6824 -0.4996 H 0 0 0 0 0 0 6.7193 0.8604 0.8633 H 0 0 0 0 0 0 5.4152 -1.0966 1.5596 H 0 0 0 0 0 0 3.0277 -0.8695 2.1885 H 0 0 0 0 0 0 3.2569 3.3768 1.4243 H 0 0 0 0 0 0 1.3657 2.3773 2.7155 H 0 0 0 0 0 0 1.2772 0.6712 2.9904 H 0 0 0 0 0 0 -2.5964 0.0611 1.0181 H 0 0 0 0 0 0 -2.5086 4.5144 0.5746 H 0 0 0 0 0 0 -0.9034 4.9931 0.1194 H 0 0 0 0 0 0 -2.5411 4.8647 -4.0364 H 0 0 0 0 0 0 -1.6811 3.4206 -4.5318 H 0 0 0 0 0 0 -4.1238 3.2094 -3.9763 H 0 0 0 0 0 0 -3.1737 2.1489 -3.1276 H 0 0 0 0 0 0 0.3901 5.3329 -1.7370 H 0 0 0 0 0 0 0.5883 4.8112 -3.3907 H 0 0 0 0 0 0 -0.0605 7.0291 -3.1544 H 0 0 0 0 0 0 -3.3894 3.1203 -3.2895 N 0 3 0 0 0 0 -3.6976 3.5209 -2.4077 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 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 24 1 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 46 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 47 1 0 0 0 26 48 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 49 1 0 0 0 30 50 1 0 0 0 30 56 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 51 56 1 0 0 0 52 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03801311 > 16_S_24_18_15_17 > 28_S_27_31_30_29 > -11.5313 > 8.86637e-05 > 1 > 16_S_24_18_15_17 > 28_S_27_31_30_29 > 16_S_24_18_15_17 > 28_S_27_31_30_29 > ZINC03801311-409 $$$$ ZINC03801571 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.0869 0.6953 -5.2674 C 0 0 0 0 0 0 0.8889 1.8555 -5.8441 C 0 0 0 0 0 0 0.9273 3.0870 -5.2917 C 0 0 0 0 0 0 0.2108 3.5475 -4.0358 C 0 0 0 0 0 0 1.0836 3.3493 -2.7842 C 0 0 0 0 0 0 0.3064 5.1815 -1.3356 C 0 0 0 0 0 0 -0.4156 5.5983 -0.0458 C 0 0 1 0 0 0 -1.4659 5.2993 -0.0837 H 0 0 0 0 0 0 0.2941 4.9638 1.1490 C 0 0 2 0 0 0 1.3379 5.2856 1.1981 H 0 0 0 0 0 0 0.2036 3.4441 0.9996 C 0 0 1 0 0 0 -0.8425 3.1373 1.0788 H 0 0 0 0 0 0 0.8094 2.9182 -0.3328 C 0 0 1 0 0 0 1.8972 2.9848 -0.2587 H 0 0 0 0 0 0 0.3797 1.4404 -0.5115 C 0 0 0 0 0 0 -0.9060 1.4226 -1.1207 O 0 0 0 0 0 0 0.9115 2.9139 2.0963 O 0 0 0 0 0 0 -0.3662 5.3262 2.3449 O 0 0 0 0 0 0 -0.3447 6.9993 0.0840 O 0 0 0 0 0 0 1.6069 1.5876 -7.1073 C 0 0 0 0 0 0 1.5715 2.5252 -8.1653 C 0 0 0 0 0 0 2.2615 2.2797 -9.3681 C 0 0 0 0 0 0 3.0069 1.0938 -9.5286 C 0 0 0 0 0 0 3.0451 0.1539 -8.4824 C 0 0 0 0 0 0 2.3537 0.3997 -7.2801 C 0 0 0 0 0 0 3.6776 0.8282 -10.6942 O 0 0 0 0 0 0 4.5994 1.7490 -11.1206 C 0 0 0 0 0 0 4.4181 2.3831 -12.3657 C 0 0 0 0 0 0 5.3580 3.3274 -12.8235 C 0 0 0 0 0 0 6.4860 3.6361 -12.0383 C 0 0 0 0 0 0 6.6751 2.9982 -10.7967 C 0 0 0 0 0 0 5.7345 2.0543 -10.3393 C 0 0 0 0 0 0 -0.6515 0.3624 -5.9981 H 0 0 0 0 0 0 0.7334 -0.1513 -5.0392 H 0 0 0 0 0 0 -0.4447 0.9384 -4.3508 H 0 0 0 0 0 0 1.5337 3.8447 -5.7707 H 0 0 0 0 0 0 -0.7398 3.0243 -3.9338 H 0 0 0 0 0 0 -0.0459 4.5967 -4.1832 H 0 0 0 0 0 0 2.0086 3.9237 -2.8656 H 0 0 0 0 0 0 1.3946 2.3055 -2.7744 H 0 0 0 0 0 0 1.3236 5.5787 -1.3223 H 0 0 0 0 0 0 -0.1949 5.6503 -2.1829 H 0 0 0 0 0 0 0.3508 0.9161 0.4466 H 0 0 0 0 0 0 1.0842 0.8828 -1.1302 H 0 0 0 0 0 0 -1.2551 0.5362 -1.0726 H 0 0 0 0 0 0 0.5723 3.3545 2.8714 H 0 0 0 0 0 0 -0.0569 6.1819 2.6158 H 0 0 0 0 0 0 -0.9535 7.2752 0.7590 H 0 0 0 0 0 0 0.9995 3.4365 -8.0724 H 0 0 0 0 0 0 2.2182 2.9999 -10.1725 H 0 0 0 0 0 0 3.6094 -0.7589 -8.6071 H 0 0 0 0 0 0 2.4116 -0.3369 -6.4937 H 0 0 0 0 0 0 3.5562 2.1416 -12.9704 H 0 0 0 0 0 0 5.2159 3.8105 -13.7795 H 0 0 0 0 0 0 7.2094 4.3571 -12.3922 H 0 0 0 0 0 0 7.5444 3.2289 -10.1982 H 0 0 0 0 0 0 5.8837 1.5611 -9.3903 H 0 0 0 0 0 0 0.3601 3.7031 -1.5296 N 0 3 2 0 0 0 -0.5822 3.3380 -1.6432 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 20 1 0 0 0 3 4 1 0 0 0 3 36 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 58 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 6 58 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 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 58 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 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 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 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03801571 > 7_S_19_9_6_8 > 9_R_18_11_7_10 > 11_R_17_9_13_12 > 13_R_58_11_15_14 > 58_R_13_6_5_59 > 53.938 > 7.88141e-05 > 1 > 7_S_19_9_6_8 > 9_R_18_11_7_10 > 11_R_17_9_13_12 > 13_R_58_11_15_14 > 58_R_13_6_5_59 > 7_S_19_9_6_8 > 9_R_18_11_7_10 > 11_R_17_9_13_12 > 13_R_58_11_15_14 > 58_R_13_6_5_59 > ZINC03801571-410 $$$$ ZINC03802013 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.6831 7.7266 -5.8923 C 0 0 0 0 0 0 6.7750 6.6873 -4.9437 C 0 0 0 0 0 0 5.8059 5.6638 -4.9250 C 0 0 0 0 0 0 4.7549 5.6833 -5.8629 C 0 0 0 0 0 0 4.6532 6.7243 -6.8066 C 0 0 0 0 0 0 5.6239 7.7466 -6.8230 C 0 0 0 0 0 0 3.4940 4.4143 -5.8046 S 0 0 0 0 0 0 4.0741 3.2119 -5.1913 O 0 0 0 0 0 0 2.8475 4.3306 -7.1218 O 0 0 0 0 0 0 2.2407 5.0747 -4.6391 C 0 0 0 0 0 0 0.9935 4.1645 -4.5605 C 0 0 2 0 0 0 0.7015 3.9293 -5.5863 H 0 0 0 0 0 0 -0.1892 4.8747 -3.8964 C 0 0 0 0 0 0 -1.4083 3.9480 -3.9802 C 0 0 1 0 0 0 -1.6219 3.7515 -5.0320 H 0 0 0 0 0 0 -1.1611 2.6960 -3.3488 O 0 0 0 0 0 0 0.0079 2.0141 -3.4656 C 0 0 0 0 0 0 0.1072 0.8241 -3.1839 O 0 0 0 0 0 0 1.2596 2.8286 -3.8376 C 0 0 0 0 0 0 -2.6608 4.5638 -3.3308 C 0 0 0 0 0 0 -3.9236 3.7147 -3.5599 C 0 0 0 0 0 0 -5.1698 4.2854 -2.8660 C 0 0 0 0 0 0 -6.4089 3.4037 -3.0850 C 0 0 0 0 0 0 -7.6243 3.9157 -2.3336 C 0 0 0 0 0 0 -7.8748 3.4821 -1.0151 C 0 0 0 0 0 0 -9.0053 3.9508 -0.3156 C 0 0 0 0 0 0 -9.8962 4.8581 -0.9325 C 0 0 0 0 0 0 -9.6419 5.2950 -2.2525 C 0 0 0 0 0 0 -8.5088 4.8262 -2.9483 C 0 0 0 0 0 0 -11.0724 5.3393 -0.2110 C 0 0 0 0 0 0 -10.9685 5.7440 1.0550 N 0 0 0 0 0 0 7.4299 8.5083 -5.9089 H 0 0 0 0 0 0 7.5907 6.6729 -4.2345 H 0 0 0 0 0 0 5.8675 4.8591 -4.2059 H 0 0 0 0 0 0 3.8392 6.7255 -7.5175 H 0 0 0 0 0 0 5.5594 8.5425 -7.5514 H 0 0 0 0 0 0 1.9819 6.0628 -5.0156 H 0 0 0 0 0 0 2.7256 5.1995 -3.6722 H 0 0 0 0 0 0 0.0388 5.1186 -2.8575 H 0 0 0 0 0 0 -0.4043 5.8140 -4.4074 H 0 0 0 0 0 0 1.8054 3.0092 -2.9119 H 0 0 0 0 0 0 1.9002 2.1924 -4.4491 H 0 0 0 0 0 0 -2.4879 4.6910 -2.2611 H 0 0 0 0 0 0 -2.8249 5.5623 -3.7376 H 0 0 0 0 0 0 -4.1066 3.6229 -4.6315 H 0 0 0 0 0 0 -3.7481 2.7011 -3.1951 H 0 0 0 0 0 0 -4.9729 4.3741 -1.7965 H 0 0 0 0 0 0 -5.3661 5.2948 -3.2301 H 0 0 0 0 0 0 -6.6412 3.3425 -4.1494 H 0 0 0 0 0 0 -6.2000 2.3816 -2.7645 H 0 0 0 0 0 0 -7.1991 2.7826 -0.5402 H 0 0 0 0 0 0 -9.1873 3.5923 0.6885 H 0 0 0 0 0 0 -10.3019 6.0011 -2.7380 H 0 0 0 0 0 0 -8.3165 5.1673 -3.9570 H 0 0 0 0 0 0 -13.1023 5.7152 -0.3661 H 0 0 0 0 0 0 -10.0473 5.7705 1.4732 H 0 0 0 0 0 0 -11.7508 6.0637 1.6056 H 0 0 0 0 0 0 -12.2622 5.3780 -0.8111 N 0 3 0 0 0 0 -12.3369 4.9977 -1.7460 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 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 19 1 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 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 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 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 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 58 2 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03802013 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > 3.3179 > 5.82082e-05 > 1 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > ZINC03802013-411 $$$$ ZINC03804943 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -3.7901 -2.7627 -0.3850 C 0 0 0 0 0 0 -4.6958 -1.6960 -0.9839 C 0 0 0 0 0 0 -6.0698 -1.9930 -1.1057 C 0 0 0 0 0 0 -6.9530 -1.0615 -1.6762 C 0 0 0 0 0 0 -6.4634 0.1663 -2.1458 C 0 0 0 0 0 0 -5.0943 0.4839 -2.0399 C 0 0 0 0 0 0 -4.1996 -0.4412 -1.4333 C 0 0 0 0 0 0 -2.7326 -0.0681 -1.2259 C 0 0 0 0 0 0 -2.4356 0.4117 0.2116 C 0 0 1 0 0 0 -2.4454 -0.4315 0.9020 H 0 0 0 0 0 0 -1.0827 1.1186 0.2848 C 0 0 0 0 0 0 -1.0870 2.3455 0.3449 O 0 0 0 0 0 0 0.0390 0.3864 0.2817 N 0 0 0 0 0 0 1.3705 0.9943 0.3512 C 0 0 0 0 0 0 2.5002 -0.0432 0.2683 C 0 0 0 0 0 0 4.0994 0.8369 0.3897 S 0 0 0 0 0 0 4.2155 1.6976 -0.7919 O 0 0 0 0 0 0 4.1745 1.4202 1.7331 O 0 0 0 0 0 0 5.3472 -0.4913 0.2642 C 0 0 0 0 0 0 6.7556 0.1143 0.3535 C 0 0 0 0 0 0 7.8692 -0.9384 0.2546 C 0 0 0 0 0 0 9.2472 -0.3140 0.3463 C 0 0 0 0 0 0 9.9085 0.1187 -0.8226 C 0 0 0 0 0 0 11.1871 0.7032 -0.7363 C 0 0 0 0 0 0 11.8084 0.8580 0.5179 C 0 0 0 0 0 0 11.1503 0.4288 1.6865 C 0 0 0 0 0 0 9.8718 -0.1559 1.6016 C 0 0 0 0 0 0 -4.6292 1.8115 -2.6238 C 0 0 0 0 0 0 -8.2825 -1.3344 -1.7856 O 0 0 0 0 0 0 -3.4252 -2.4733 0.5988 H 0 0 0 0 0 0 -4.3265 -3.7051 -0.2620 H 0 0 0 0 0 0 -2.9424 -2.9737 -1.0371 H 0 0 0 0 0 0 -6.4500 -2.9452 -0.7628 H 0 0 0 0 0 0 -7.1561 0.8576 -2.6069 H 0 0 0 0 0 0 -2.4283 0.6873 -1.9513 H 0 0 0 0 0 0 -2.1016 -0.9227 -1.4709 H 0 0 0 0 0 0 -0.0120 -0.6199 0.2269 H 0 0 0 0 0 0 1.4858 1.7204 -0.4575 H 0 0 0 0 0 0 1.4635 1.5607 1.2810 H 0 0 0 0 0 0 2.4697 -0.7549 1.0914 H 0 0 0 0 0 0 2.5028 -0.5736 -0.6824 H 0 0 0 0 0 0 5.1791 -1.1944 1.0776 H 0 0 0 0 0 0 5.2078 -0.9999 -0.6879 H 0 0 0 0 0 0 6.8813 0.8540 -0.4393 H 0 0 0 0 0 0 6.8538 0.6625 1.2922 H 0 0 0 0 0 0 7.7638 -1.6780 1.0494 H 0 0 0 0 0 0 7.7920 -1.4850 -0.6862 H 0 0 0 0 0 0 9.4402 0.0072 -1.7899 H 0 0 0 0 0 0 11.6921 1.0341 -1.6324 H 0 0 0 0 0 0 12.7892 1.3068 0.5835 H 0 0 0 0 0 0 11.6273 0.5493 2.6485 H 0 0 0 0 0 0 9.3751 -0.4792 2.5050 H 0 0 0 0 0 0 -3.1752 2.2661 0.2599 H 0 0 0 0 0 0 -4.3718 1.0980 0.3149 H 0 0 0 0 0 0 -3.9766 1.6383 -3.4809 H 0 0 0 0 0 0 -5.4733 2.4025 -2.9837 H 0 0 0 0 0 0 -4.0957 2.4214 -1.8971 H 0 0 0 0 0 0 -8.5285 -2.2262 -1.5896 H 0 0 0 0 0 0 -3.4604 1.3764 0.6542 N 0 3 0 0 0 0 -3.4429 1.4706 1.6575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 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 1 0 0 0 9 11 1 0 0 0 9 59 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 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 2 0 0 0 16 18 2 0 0 0 16 19 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 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 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 52 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 53 59 1 0 0 0 54 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03804943 > 9_S_59_11_8_10 > -62.7025 > 8.94172e-05 > 1 > 9_S_59_11_8_10 > 9_S_59_11_8_10 > ZINC03804943-412 $$$$ ZINC03804979 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -1.7157 0.6185 -0.6209 C 0 0 0 0 0 0 -0.7703 1.7480 -0.2369 C 0 0 0 0 0 0 0.6047 1.4487 -0.1353 C 0 0 0 0 0 0 1.5245 2.4408 0.2432 C 0 0 0 0 0 0 1.0711 3.7345 0.5412 C 0 0 0 0 0 0 -0.2982 4.0562 0.4520 C 0 0 0 0 0 0 -1.2309 3.0654 0.0367 C 0 0 0 0 0 0 -2.7023 3.4285 -0.1576 C 0 0 0 0 0 0 -3.0630 3.6891 -1.6367 C 0 0 1 0 0 0 -3.0963 2.7506 -2.1896 H 0 0 0 0 0 0 -4.4105 4.4008 -1.7550 C 0 0 0 0 0 0 -4.3996 5.5961 -2.0388 O 0 0 0 0 0 0 -5.5356 3.7077 -1.5428 N 0 0 0 0 0 0 -6.8588 4.3331 -1.5552 C 0 0 0 0 0 0 -7.9897 3.3038 -1.4055 C 0 0 0 0 0 0 -9.5690 4.2582 -1.2296 S 0 0 2 0 0 0 -9.4365 5.0129 0.0928 O 0 0 0 0 0 0 -10.7004 2.8232 -0.9111 C 0 0 0 0 0 0 -12.1167 3.3809 -0.7215 C 0 0 0 0 0 0 -13.1494 2.2874 -0.4135 C 0 0 0 0 0 0 -14.5464 2.8555 -0.2623 C 0 0 0 0 0 0 -14.9528 3.4130 0.9682 C 0 0 0 0 0 0 -16.2490 3.9455 1.1098 C 0 0 0 0 0 0 -17.1429 3.9231 0.0220 C 0 0 0 0 0 0 -16.7398 3.3691 -1.2083 C 0 0 0 0 0 0 -15.4436 2.8367 -1.3511 C 0 0 0 0 0 0 -0.7210 5.4651 0.8473 C 0 0 0 0 0 0 2.8548 2.1642 0.3308 O 0 0 0 0 0 0 -2.5307 0.5239 0.0969 H 0 0 0 0 0 0 -2.1283 0.7616 -1.6179 H 0 0 0 0 0 0 -1.1955 -0.3408 -0.6251 H 0 0 0 0 0 0 0.9577 0.4486 -0.3449 H 0 0 0 0 0 0 1.7926 4.4757 0.8581 H 0 0 0 0 0 0 -3.3297 2.6325 0.2440 H 0 0 0 0 0 0 -2.9639 4.2906 0.4570 H 0 0 0 0 0 0 -5.4942 2.7292 -1.2968 H 0 0 0 0 0 0 -6.9119 5.0550 -0.7365 H 0 0 0 0 0 0 -6.9989 4.9019 -2.4769 H 0 0 0 0 0 0 -8.0527 2.6376 -2.2662 H 0 0 0 0 0 0 -7.8504 2.6985 -0.5092 H 0 0 0 0 0 0 -10.6619 2.1271 -1.7491 H 0 0 0 0 0 0 -10.3723 2.2961 -0.0148 H 0 0 0 0 0 0 -12.1113 4.1128 0.0883 H 0 0 0 0 0 0 -12.4187 3.9223 -1.6191 H 0 0 0 0 0 0 -13.1530 1.5362 -1.2044 H 0 0 0 0 0 0 -12.8819 1.7638 0.5055 H 0 0 0 0 0 0 -14.2726 3.4375 1.8075 H 0 0 0 0 0 0 -16.5580 4.3722 2.0532 H 0 0 0 0 0 0 -18.1373 4.3316 0.1313 H 0 0 0 0 0 0 -17.4262 3.3531 -2.0425 H 0 0 0 0 0 0 -15.1444 2.4157 -2.2999 H 0 0 0 0 0 0 -2.3092 5.5002 -2.0025 H 0 0 0 0 0 0 -1.1272 4.3178 -1.9279 H 0 0 0 0 0 0 -1.2824 5.9669 0.0614 H 0 0 0 0 0 0 -1.3338 5.4352 1.7496 H 0 0 0 0 0 0 0.1454 6.0888 1.0744 H 0 0 0 0 0 0 3.0806 1.2481 0.2679 H 0 0 0 0 0 0 -2.0499 4.5562 -2.2670 N 0 3 0 0 0 0 -2.1130 4.4949 -3.2709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 58 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 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 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 52 58 1 0 0 0 53 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03804979 > 9_S_58_11_8_10 > 16_R_17_15_18 > -24.6448 > 5.87198e-05 > 1 > 9_S_58_11_8_10 > 16_R_17_15_18 > 9_S_58_11_8_10 > 16_R_17_15_18 > ZINC03804979-413 $$$$ ZINC03805072 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -2.3733 2.9072 2.5973 C 0 0 0 0 0 0 -1.4454 2.1205 3.3068 C 0 0 0 0 0 0 -0.4080 1.4614 2.6189 C 0 0 0 0 0 0 -0.2949 1.5879 1.2185 C 0 0 0 0 0 0 -1.2268 2.3752 0.5102 C 0 0 0 0 0 0 -2.2638 3.0341 1.1990 C 0 0 0 0 0 0 0.8183 0.8737 0.4770 C 0 0 0 0 0 0 0.4135 -0.5517 0.0671 C 0 0 0 0 0 0 1.5367 -1.3193 -0.6474 C 0 0 1 0 0 0 2.4332 -1.3072 -0.0249 H 0 0 0 0 0 0 1.1743 -2.7800 -0.8546 C 0 0 0 0 0 0 1.0372 -3.4201 -2.0300 C 0 0 0 0 0 0 0.7179 -4.9018 -2.1476 C 0 0 1 0 0 0 0.6483 -5.3383 -1.1487 H 0 0 0 0 0 0 -0.5676 -5.2109 -2.9148 C 0 0 1 0 0 0 -0.5820 -4.6543 -3.8539 H 0 0 0 0 0 0 -0.4479 -6.7134 -3.2063 C 0 0 0 0 0 0 1.0655 -6.9993 -3.3393 C 0 0 1 0 0 0 1.3268 -7.2648 -4.3651 H 0 0 0 0 0 0 1.7687 -5.6797 -2.9475 C 0 0 2 0 0 0 1.9160 -5.1299 -3.8775 H 0 0 0 0 0 0 3.1353 -5.7790 -2.2374 C 0 0 0 0 0 0 4.2610 -6.2496 -3.1391 C 0 0 0 0 0 0 4.9755 -5.4655 -3.9676 C 0 0 0 0 0 0 4.7327 -3.9865 -4.2085 C 0 0 0 0 0 0 5.4811 -3.0731 -3.2272 C 0 0 0 0 0 0 5.0711 -1.6016 -3.4097 C 0 0 0 0 0 0 5.5430 -0.7194 -2.2570 C 0 0 0 0 0 0 6.7353 -0.5816 -2.0144 O 0 0 0 0 0 0 4.6174 -0.1062 -1.5317 N 0 0 0 0 0 0 1.4231 -8.0749 -2.4900 O 0 0 0 0 0 0 -1.7211 -4.8903 -2.1629 O 0 0 0 0 0 0 1.8426 -0.6775 -1.8734 O 0 0 0 0 0 0 -3.1688 3.4127 3.1254 H 0 0 0 0 0 0 -1.5296 2.0221 4.3794 H 0 0 0 0 0 0 0.2986 0.8580 3.1705 H 0 0 0 0 0 0 -1.1505 2.4765 -0.5627 H 0 0 0 0 0 0 -2.9758 3.6372 0.6544 H 0 0 0 0 0 0 1.7058 0.8438 1.1103 H 0 0 0 0 0 0 1.0933 1.4583 -0.4018 H 0 0 0 0 0 0 0.1263 -1.0995 0.9662 H 0 0 0 0 0 0 -0.4790 -0.5189 -0.5595 H 0 0 0 0 0 0 1.0280 -3.3465 0.0550 H 0 0 0 0 0 0 1.1706 -2.8886 -2.9596 H 0 0 0 0 0 0 -1.0019 -7.0004 -4.1005 H 0 0 0 0 0 0 -0.8661 -7.2775 -2.3703 H 0 0 0 0 0 0 3.4116 -4.8003 -1.8471 H 0 0 0 0 0 0 3.0788 -6.4293 -1.3638 H 0 0 0 0 0 0 4.4925 -7.3039 -3.0803 H 0 0 0 0 0 0 5.7900 -5.9050 -4.5260 H 0 0 0 0 0 0 5.0139 -3.7512 -5.2356 H 0 0 0 0 0 0 3.6654 -3.7849 -4.1381 H 0 0 0 0 0 0 5.2672 -3.3837 -2.2035 H 0 0 0 0 0 0 6.5594 -3.1773 -3.3573 H 0 0 0 0 0 0 5.4849 -1.2105 -4.3395 H 0 0 0 0 0 0 3.9868 -1.5242 -3.4965 H 0 0 0 0 0 0 3.6239 -0.2627 -1.7211 H 0 0 0 0 0 0 4.9203 0.4869 -0.7784 H 0 0 0 0 0 0 1.0031 -8.8655 -2.7932 H 0 0 0 0 0 0 -2.4918 -5.1037 -2.6670 H 0 0 0 0 0 0 1.0446 -0.6360 -2.3836 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 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 11 1 0 0 0 9 33 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 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 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 18 20 1 0 0 0 18 31 1 0 0 0 20 21 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 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 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 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 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 33 61 1 0 0 0 M END > ZINC03805072 > 9_S_33_11_8_10 > 13_R_15_20_12_14 > 15_R_32_13_17_16 > 18_S_31_20_17_19 > 20_R_18_13_22_21 > -7.18186 > 8.92241e-05 > 1 > 9_S_33_11_8_10 > 13_R_15_20_12_14 > 15_R_32_13_17_16 > 18_S_31_20_17_19 > 20_R_18_13_22_21 > 9_S_33_11_8_10 > 13_R_15_20_12_14 > 15_R_32_13_17_16 > 18_S_31_20_17_19 > 20_R_18_13_22_21 > ZINC03805072-414 $$$$ ZINC03808436 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -8.2313 8.1813 8.3869 C 0 0 0 0 0 0 -7.2357 7.3772 7.5472 C 0 0 0 0 0 0 -6.2676 8.2588 7.0024 O 0 0 0 0 0 0 -5.2922 7.7735 6.2263 C 0 0 0 0 0 0 -5.1348 6.5873 5.9213 O 0 0 0 0 0 0 -4.3229 8.8608 5.7448 C 0 0 0 0 0 0 -3.9388 8.7989 4.2439 C 0 0 1 0 0 0 -4.8642 8.8940 3.6729 H 0 0 0 0 0 0 -3.0679 10.0011 3.8738 C 0 0 0 0 0 0 -3.5822 11.0563 3.0933 C 0 0 0 0 0 0 -2.7479 12.1448 2.7886 C 0 0 0 0 0 0 -1.4290 12.1411 3.2729 C 0 0 0 0 0 0 -0.9250 11.1397 4.0194 N 0 0 0 0 0 0 -1.7314 10.1041 4.3123 C 0 0 0 0 0 0 -3.4007 7.4751 3.8792 N 0 0 0 0 0 0 -2.5351 7.1202 2.9182 C 0 0 0 0 0 0 -2.1244 7.8773 2.0461 O 0 0 0 0 0 0 -2.0636 5.6570 2.9116 C 0 0 2 0 0 0 -2.9532 5.0279 2.9770 H 0 0 0 0 0 0 -1.1522 5.3784 4.1229 C 0 0 0 0 0 0 -0.5894 3.9517 4.0624 C 0 0 0 0 0 0 0.1382 3.6972 2.7315 C 0 0 0 0 0 0 -1.3088 5.3352 1.5949 C 0 0 0 0 0 0 -0.1267 3.6456 0.2523 C 0 0 0 0 0 0 0.1961 2.1663 0.0479 C 0 0 0 0 0 0 -0.8112 1.2631 -0.3625 C 0 0 0 0 0 0 -0.5008 -0.0930 -0.6034 C 0 0 0 0 0 0 0.8212 -0.5655 -0.4391 C 0 0 0 0 0 0 1.8266 0.3344 -0.0190 C 0 0 0 0 0 0 1.5168 1.6908 0.2192 C 0 0 0 0 0 0 1.1501 -1.9689 -0.7207 C 0 0 0 0 0 0 1.9250 -2.6661 0.1108 N 0 0 0 0 0 0 -8.7430 8.9301 7.7817 H 0 0 0 0 0 0 -8.9897 7.5293 8.8207 H 0 0 0 0 0 0 -7.7291 8.6977 9.2055 H 0 0 0 0 0 0 -7.7573 6.8552 6.7436 H 0 0 0 0 0 0 -6.7455 6.6236 8.1654 H 0 0 0 0 0 0 -3.4273 8.8050 6.3633 H 0 0 0 0 0 0 -4.7753 9.8308 5.9564 H 0 0 0 0 0 0 -4.6001 11.0377 2.7322 H 0 0 0 0 0 0 -3.1080 12.9725 2.1948 H 0 0 0 0 0 0 -0.7621 12.9624 3.0555 H 0 0 0 0 0 0 -1.2939 9.3229 4.9165 H 0 0 0 0 0 0 -3.7355 6.7391 4.4922 H 0 0 0 0 0 0 -1.7030 5.5160 5.0560 H 0 0 0 0 0 0 -0.3324 6.1004 4.1499 H 0 0 0 0 0 0 -1.3961 3.2293 4.1999 H 0 0 0 0 0 0 0.0975 3.7959 4.8970 H 0 0 0 0 0 0 0.4958 2.6668 2.7227 H 0 0 0 0 0 0 1.0213 4.3367 2.6658 H 0 0 0 0 0 0 -0.4858 6.0405 1.4517 H 0 0 0 0 0 0 -1.9875 5.4813 0.7515 H 0 0 0 0 0 0 0.7790 4.2432 0.1279 H 0 0 0 0 0 0 -0.7960 3.9505 -0.5551 H 0 0 0 0 0 0 -1.8277 1.5997 -0.5227 H 0 0 0 0 0 0 -1.2861 -0.7685 -0.9197 H 0 0 0 0 0 0 2.8501 -0.0020 0.0910 H 0 0 0 0 0 0 2.3143 2.3641 0.5082 H 0 0 0 0 0 0 0.8617 -3.5362 -2.0388 H 0 0 0 0 0 0 2.2395 -2.2427 0.9734 H 0 0 0 0 0 0 2.1994 -3.6232 -0.0634 H 0 0 0 0 0 0 -0.7575 3.9512 1.5680 N 0 3 1 0 0 0 -1.5496 3.3323 1.6673 H 0 0 0 0 0 0 0.6793 -2.5677 -1.8148 N 0 3 0 0 0 0 0.1670 -2.0231 -2.4965 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 7 1 0 0 0 6 38 1 0 0 0 6 39 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 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 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 62 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 62 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 32 1 0 0 0 31 64 2 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 59 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 > ZINC03808436 > 7_S_15_9_6_8 > 18_R_16_23_20_19 > 62_S_24_23_22_63 > 39.8252 > 7.64196e-05 > 1 > 7_S_15_9_6_8 > 18_R_16_23_20_19 > 62_S_24_23_22_63 > 7_S_15_9_6_8 > 18_R_16_23_20_19 > 62_S_24_23_22_63 > ZINC03808436-415 $$$$ ZINC03808675 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.7609 4.4979 0.4539 C 0 0 0 0 0 0 -2.1064 3.4662 1.5133 C 0 0 0 0 0 0 -1.9087 2.1422 1.3668 C 0 0 0 0 0 0 -1.3190 1.4563 0.1487 C 0 0 0 0 0 0 -0.9962 -0.0100 0.3852 C 0 0 0 0 0 0 -1.8092 -1.0039 -0.1982 C 0 0 0 0 0 0 -1.5319 -2.3717 0.0118 C 0 0 0 0 0 0 -0.4219 -2.7438 0.7985 C 0 0 0 0 0 0 0.3921 -1.7561 1.3828 C 0 0 0 0 0 0 0.1058 -0.3933 1.1829 C 0 0 0 0 0 0 0.8987 0.5443 1.7747 O 0 0 0 0 0 0 -2.4237 -3.4406 -0.6052 C 0 0 0 0 0 0 -3.6309 -3.8669 0.2864 C 0 0 2 0 0 0 -4.7375 -4.5575 -0.5776 C 0 0 2 0 0 0 -5.6012 -3.3670 -0.9331 C 0 0 0 0 0 0 -5.3197 -2.2768 0.0818 C 0 0 0 0 0 0 -5.9665 -1.2413 0.2233 O 0 0 0 0 0 0 -4.2775 -2.6912 0.8061 O 0 0 0 0 0 0 -6.3750 -3.2926 -1.8884 O 0 0 0 0 0 0 -5.5548 -5.6828 0.0771 C 0 0 0 0 0 0 -6.4073 -5.4512 1.1852 C 0 0 0 0 0 0 -7.1251 -6.5137 1.7657 C 0 0 0 0 0 0 -7.0005 -7.8161 1.2508 C 0 0 0 0 0 0 -6.1558 -8.0570 0.1505 C 0 0 0 0 0 0 -5.4376 -6.9950 -0.4318 C 0 0 0 0 0 0 -7.6990 -8.8355 1.8254 O 0 0 0 0 0 0 -3.1243 -4.7419 1.4539 C 0 0 0 0 0 0 -2.5524 -5.8050 1.2207 O 0 0 0 0 0 0 -3.3133 -4.2896 2.6999 N 0 0 0 0 0 0 -2.8979 -5.0042 3.8978 C 0 0 0 0 0 0 -2.7040 4.0425 2.7811 C 0 0 0 0 0 0 -2.6468 5.0796 0.1972 H 0 0 0 0 0 0 -1.0037 5.1856 0.8315 H 0 0 0 0 0 0 -1.3829 4.0546 -0.4663 H 0 0 0 0 0 0 -2.1984 1.4798 2.1714 H 0 0 0 0 0 0 -0.4133 1.9721 -0.1718 H 0 0 0 0 0 0 -2.0309 1.5460 -0.6727 H 0 0 0 0 0 0 -2.6571 -0.7117 -0.8009 H 0 0 0 0 0 0 -0.1926 -3.7869 0.9667 H 0 0 0 0 0 0 1.2372 -2.0440 1.9911 H 0 0 0 0 0 0 0.5794 1.4233 1.6397 H 0 0 0 0 0 0 -2.7732 -3.0579 -1.5646 H 0 0 0 0 0 0 -1.8131 -4.3102 -0.8566 H 0 0 0 0 0 0 -4.2982 -4.9464 -1.4956 H 0 0 0 0 0 0 -6.5207 -4.4654 1.6114 H 0 0 0 0 0 0 -7.7731 -6.3310 2.6109 H 0 0 0 0 0 0 -6.0469 -9.0525 -0.2538 H 0 0 0 0 0 0 -4.7872 -7.2002 -1.2699 H 0 0 0 0 0 0 -7.5525 -9.6737 1.4157 H 0 0 0 0 0 0 -3.7469 -3.3822 2.8001 H 0 0 0 0 0 0 -3.1665 -4.4398 4.7907 H 0 0 0 0 0 0 -3.3815 -5.9811 3.9508 H 0 0 0 0 0 0 -1.8175 -5.1570 3.9007 H 0 0 0 0 0 0 -2.9309 3.2646 3.5110 H 0 0 0 0 0 0 -2.0101 4.7457 3.2424 H 0 0 0 0 0 0 -3.6297 4.5731 2.5564 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 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 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 12 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 11 41 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 13 27 1 0 0 0 14 20 1 0 0 0 14 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 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 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 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 M END > ZINC03808675 > 13_R_18_27_14_12 > 14_R_15_13_20_44 > 9.95518 > 5.94305e-05 > 1 > 13_R_18_27_14_12 > 14_R_15_13_20_44 > 13_R_18_27_14_12 > 14_R_15_13_20_44 > ZINC03808675-416 $$$$ ZINC03810496 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -5.1339 8.5002 4.8420 C 0 0 0 0 0 0 -5.7877 8.5005 3.4481 C 0 0 0 0 0 0 -6.5995 9.7859 3.2303 C 0 0 0 0 0 0 -4.1082 7.0340 2.2748 C 0 0 0 0 0 0 -3.1398 7.0435 1.0821 C 0 0 2 0 0 0 -3.6998 7.0307 0.1451 H 0 0 0 0 0 0 -2.1539 5.8624 1.1103 C 0 0 0 0 0 0 -1.4128 5.8516 -0.1047 O 0 0 0 0 0 0 -0.1778 5.2578 0.0106 C 0 0 0 0 0 0 0.9803 6.0719 0.0930 C 0 0 0 0 0 0 2.2452 5.4750 0.2782 C 0 0 0 0 0 0 2.3678 4.0778 0.3689 C 0 0 0 0 0 0 1.2298 3.2594 0.2408 C 0 0 0 0 0 0 -0.0477 3.8447 0.0439 C 0 0 0 0 0 0 -1.1666 2.9988 -0.1355 C 0 0 0 0 0 0 -1.0234 1.5986 -0.0847 C 0 0 0 0 0 0 0.2427 1.0277 0.1393 C 0 0 0 0 0 0 1.3685 1.8570 0.2971 C 0 0 0 0 0 0 0.8940 7.5869 -0.0492 C 0 0 0 0 0 0 0.7885 8.2949 1.3057 C 0 0 0 0 0 0 0.0298 7.8667 2.1757 O 0 0 0 0 0 0 1.5020 9.4146 1.4743 N 0 0 0 0 0 0 1.4690 10.2449 2.6778 C 0 0 0 0 0 0 0.2848 11.2284 2.6738 C 0 0 0 0 0 0 -0.9355 10.5108 2.8308 O 0 0 0 0 0 0 -2.1209 11.2970 2.7764 N 0 3 0 0 0 0 -1.9858 12.4874 2.6082 O 0 0 0 0 0 0 -3.1360 10.6498 2.9102 O 0 5 0 0 0 0 -2.4455 8.2707 1.1815 O 0 0 0 0 0 0 -4.6425 7.5548 5.0723 H 0 0 0 0 0 0 -4.3946 9.2959 4.9455 H 0 0 0 0 0 0 -5.8827 8.6564 5.6204 H 0 0 0 0 0 0 -6.4824 7.6600 3.3916 H 0 0 0 0 0 0 -7.1099 9.7858 2.2661 H 0 0 0 0 0 0 -7.3686 9.8972 3.9968 H 0 0 0 0 0 0 -5.9700 10.6764 3.2745 H 0 0 0 0 0 0 -4.8344 6.2264 2.1697 H 0 0 0 0 0 0 -3.5496 6.8507 3.1938 H 0 0 0 0 0 0 -2.7174 4.9329 1.1877 H 0 0 0 0 0 0 -1.5123 5.8998 1.9920 H 0 0 0 0 0 0 3.1337 6.0856 0.3494 H 0 0 0 0 0 0 3.3435 3.6358 0.5129 H 0 0 0 0 0 0 -2.1415 3.4126 -0.3382 H 0 0 0 0 0 0 -1.8832 0.9597 -0.2272 H 0 0 0 0 0 0 0.3543 -0.0468 0.1752 H 0 0 0 0 0 0 2.3399 1.4095 0.4513 H 0 0 0 0 0 0 1.7690 7.9410 -0.5951 H 0 0 0 0 0 0 0.0280 7.8551 -0.6549 H 0 0 0 0 0 0 2.1095 9.7073 0.7232 H 0 0 0 0 0 0 1.4433 9.6224 3.5746 H 0 0 0 0 0 0 2.4036 10.8049 2.7228 H 0 0 0 0 0 0 0.3944 11.9334 3.4997 H 0 0 0 0 0 0 0.2806 11.8070 1.7482 H 0 0 0 0 0 0 -1.5674 8.0959 1.5423 H 0 0 0 0 0 0 -4.7895 8.3454 2.3657 N 0 3 0 0 0 0 -4.0452 9.0362 2.4535 H 0 0 0 0 0 0 -5.2214 8.5237 1.4719 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 55 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 55 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 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 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 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 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 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 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 3 26 1 28 -1 55 1 M END > ZINC03810496 > 5_R_29_7_4_6 > -10.8922 > 9.31803e-05 > 1 > 5_R_29_7_4_6 > 5_R_29_7_4_6 > ZINC03810496-417 $$$$ ZINC03810719 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -4.1931 1.9523 0.6096 C 0 0 0 0 0 0 -5.1123 2.9542 0.2425 C 0 0 0 0 0 0 -4.6832 4.2890 0.1071 C 0 0 0 0 0 0 -3.3335 4.6252 0.3408 C 0 0 0 0 0 0 -2.4144 3.6197 0.7060 C 0 0 0 0 0 0 -2.8443 2.2851 0.8412 C 0 0 0 0 0 0 -2.8687 6.0589 0.1827 C 0 0 0 0 0 0 -2.3884 6.3318 -1.2442 C 0 0 0 0 0 0 -1.8651 8.0677 -1.4070 S 0 0 0 0 0 0 -3.0620 8.9177 -1.3277 O 0 0 0 0 0 0 -0.7259 8.2871 -0.5100 O 0 0 0 0 0 0 -1.2807 8.1479 -3.0072 N 0 0 2 0 0 0 -2.1629 8.0104 -4.1606 C 0 0 0 0 0 0 -1.4056 8.3344 -5.4647 C 0 0 1 0 0 0 -0.8702 9.2796 -5.3476 H 0 0 0 0 0 0 -0.4078 7.2546 -5.9046 C 0 0 1 0 0 0 -0.8768 6.2698 -5.8596 H 0 0 0 0 0 0 -0.1267 7.6237 -7.3613 C 0 0 0 0 0 0 -1.4887 8.0731 -7.9166 C 0 0 1 0 0 0 -1.9761 7.2351 -8.4183 H 0 0 0 0 0 0 -2.3391 8.4736 -6.6823 C 0 0 2 0 0 0 -3.1084 7.7073 -6.5752 H 0 0 0 0 0 0 -3.0418 9.8491 -6.7294 C 0 0 0 0 0 0 -4.3247 9.8446 -7.5394 C 0 0 0 0 0 0 -5.5390 9.5082 -7.0655 C 0 0 0 0 0 0 -5.8238 9.0058 -5.6614 C 0 0 0 0 0 0 -6.0660 10.1380 -4.6513 C 0 0 0 0 0 0 -6.1158 9.6199 -3.2029 C 0 0 0 0 0 0 -6.1171 10.7615 -2.1881 C 0 0 0 0 0 0 -7.0135 11.5957 -2.1835 O 0 0 0 0 0 0 -5.1183 10.8203 -1.3170 N 0 0 0 0 0 0 -1.3149 9.1101 -8.8639 O 0 0 0 0 0 0 0.7658 7.2541 -5.1105 O 0 0 0 0 0 0 -4.5231 0.9288 0.7156 H 0 0 0 0 0 0 -6.1474 2.6990 0.0668 H 0 0 0 0 0 0 -5.3944 5.0526 -0.1743 H 0 0 0 0 0 0 -1.3781 3.8683 0.8855 H 0 0 0 0 0 0 -2.1396 1.5166 1.1245 H 0 0 0 0 0 0 -3.6833 6.7378 0.4398 H 0 0 0 0 0 0 -2.0672 6.2646 0.8943 H 0 0 0 0 0 0 -1.5387 5.6995 -1.4922 H 0 0 0 0 0 0 -3.1846 6.1466 -1.9604 H 0 0 0 0 0 0 -0.2894 7.9315 -3.1472 H 0 0 0 0 0 0 -2.5777 7.0032 -4.1891 H 0 0 0 0 0 0 -2.9989 8.6956 -4.0233 H 0 0 0 0 0 0 0.3091 6.8027 -7.9312 H 0 0 0 0 0 0 0.5778 8.4578 -7.3884 H 0 0 0 0 0 0 -3.2914 10.1702 -5.7199 H 0 0 0 0 0 0 -2.3758 10.6260 -7.1065 H 0 0 0 0 0 0 -4.2245 10.1495 -8.5719 H 0 0 0 0 0 0 -6.3948 9.5874 -7.7212 H 0 0 0 0 0 0 -6.6853 8.3380 -5.6962 H 0 0 0 0 0 0 -4.9861 8.3935 -5.3323 H 0 0 0 0 0 0 -5.2727 10.8821 -4.7357 H 0 0 0 0 0 0 -6.9933 10.6614 -4.8900 H 0 0 0 0 0 0 -7.0141 9.0210 -3.0507 H 0 0 0 0 0 0 -5.2672 8.9643 -3.0073 H 0 0 0 0 0 0 -4.3622 10.1346 -1.3332 H 0 0 0 0 0 0 -5.1096 11.5775 -0.6548 H 0 0 0 0 0 0 -0.8457 8.7776 -9.6145 H 0 0 0 0 0 0 1.4005 6.6636 -5.4910 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 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 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 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 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 21 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 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 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03810719 > 14_S_16_13_21_15 > 16_R_33_14_18_17 > 19_S_32_21_18_20 > 21_R_19_14_23_22 > -51.8972 > 9.40319e-05 > 1 > 12_S_9_13_43 > 14_S_16_13_21_15 > 16_R_33_14_18_17 > 19_S_32_21_18_20 > 21_R_19_14_23_22 > 12_S_9_13_43 > 14_S_16_13_21_15 > 16_R_33_14_18_17 > 19_S_32_21_18_20 > 21_R_19_14_23_22 > ZINC03810719-418 $$$$ ZINC03814030 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.6337 1.1822 -4.8912 C 0 0 0 0 0 0 -4.5866 0.6536 -3.9178 C 0 0 0 0 0 0 -3.3352 1.1457 -3.9061 C 0 0 0 0 0 0 -2.3728 0.6207 -2.9707 C 0 0 0 0 0 0 -2.7212 -0.3470 -2.0962 C 0 0 0 0 0 0 -4.0855 -0.8856 -2.0830 C 0 0 0 0 0 0 -4.4183 -1.7488 -1.2635 O 0 0 0 0 0 0 -4.9628 -0.3718 -3.0014 N 0 0 0 0 0 0 -6.3022 -0.9938 -3.0880 C 0 0 0 0 0 0 -7.3645 -0.2386 -2.2818 C 0 0 0 0 0 0 -7.0590 0.7368 -1.5982 O 0 0 0 0 0 0 -8.6164 -0.7196 -2.3631 N 0 0 0 0 0 0 -9.8553 -0.2702 -1.7122 C 0 0 0 0 0 0 -9.7512 0.7988 -0.6258 C 0 0 0 0 0 0 -9.0950 0.5254 0.5940 C 0 0 0 0 0 0 -8.9876 1.5375 1.5709 C 0 0 0 0 0 0 -9.5411 2.8084 1.3125 C 0 0 0 0 0 0 -10.2920 2.0859 -0.8269 C 0 0 0 0 0 0 -9.4596 3.8149 2.1932 N 0 0 0 0 0 0 -1.8370 -0.9153 -1.1643 N 0 0 0 0 0 0 -0.2734 -0.3702 -0.7308 S 0 0 0 0 0 0 0.4975 -0.1995 -1.9693 O 0 0 0 0 0 0 0.1926 -1.2771 0.3254 O 0 0 0 0 0 0 -0.5948 1.2776 0.0198 C 0 0 0 0 0 0 0.7007 1.9495 0.4367 C 0 0 0 0 0 0 1.2846 1.6493 1.6862 C 0 0 0 0 0 0 2.4815 2.2794 2.0773 C 0 0 0 0 0 0 3.0995 3.2123 1.2229 C 0 0 0 0 0 0 2.5216 3.5122 -0.0254 C 0 0 0 0 0 0 1.3249 2.8830 -0.4189 C 0 0 0 0 0 0 -6.5772 1.4139 -4.3990 H 0 0 0 0 0 0 -5.2911 2.1079 -5.3556 H 0 0 0 0 0 0 -5.8125 0.4661 -5.6940 H 0 0 0 0 0 0 -3.0396 1.9238 -4.5970 H 0 0 0 0 0 0 -1.3658 1.0082 -3.0102 H 0 0 0 0 0 0 -6.6206 -1.0603 -4.1271 H 0 0 0 0 0 0 -6.2909 -2.0332 -2.7551 H 0 0 0 0 0 0 -8.7231 -1.5235 -2.9663 H 0 0 0 0 0 0 -10.5283 0.0823 -2.4951 H 0 0 0 0 0 0 -10.3411 -1.1451 -1.2781 H 0 0 0 0 0 0 -8.6503 -0.4452 0.7618 H 0 0 0 0 0 0 -8.4647 1.3185 2.4914 H 0 0 0 0 0 0 -10.7987 2.3881 -1.7357 H 0 0 0 0 0 0 -8.9622 3.7187 3.0675 H 0 0 0 0 0 0 -9.8106 4.7410 1.9986 H 0 0 0 0 0 0 -2.2378 -1.6368 -0.5625 H 0 0 0 0 0 0 -1.1206 1.8891 -0.7080 H 0 0 0 0 0 0 -1.2407 1.1318 0.8819 H 0 0 0 0 0 0 0.8303 0.9241 2.3466 H 0 0 0 0 0 0 2.9313 2.0408 3.0303 H 0 0 0 0 0 0 4.0214 3.6905 1.5210 H 0 0 0 0 0 0 3.0023 4.2203 -0.6850 H 0 0 0 0 0 0 0.9024 3.1154 -1.3858 H 0 0 0 0 0 0 -10.1746 3.0279 0.1398 N 0 3 0 0 0 0 -10.5761 3.9458 -0.0635 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 19 1 0 0 0 17 54 2 0 0 0 18 43 1 0 0 0 18 54 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 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 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 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03814030 > -23.7814 > 9.56757e-05 > 1 > ZINC03814030-419 $$$$ ZINC03814069 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.4783 0.6607 -4.1850 C 0 0 0 0 0 0 -4.2923 0.2266 -3.3309 C 0 0 0 0 0 0 -3.0302 0.3496 -3.7786 C 0 0 0 0 0 0 -1.9360 -0.0843 -2.9481 C 0 0 0 0 0 0 -2.1698 -0.6338 -1.7380 C 0 0 0 0 0 0 -3.5394 -0.7975 -1.2401 C 0 0 0 0 0 0 -3.7455 -1.3166 -0.1383 O 0 0 0 0 0 0 -4.5470 -0.3247 -2.0394 N 0 0 0 0 0 0 -5.9356 -0.4463 -1.5434 C 0 0 0 0 0 0 -6.4638 0.8713 -0.9672 C 0 0 0 0 0 0 -5.7013 1.8038 -0.7181 O 0 0 0 0 0 0 -7.7814 0.9457 -0.7460 N 0 0 0 0 0 0 -8.4438 2.1269 -0.2097 C 0 0 0 0 0 0 -9.9230 1.8383 0.0780 C 0 0 0 0 0 0 -10.6673 3.0636 0.6252 C 0 0 0 0 0 0 -12.1051 2.7576 0.9040 C 0 0 0 0 0 0 -12.7380 2.5860 2.1151 C 0 0 0 0 0 0 -14.0628 2.3201 1.8040 N 0 0 0 0 0 0 -14.1720 2.3382 0.4734 C 0 0 0 0 0 0 -13.0217 2.5949 -0.1354 N 0 0 0 0 0 0 -14.8159 2.1457 2.4536 H 0 0 0 0 0 0 -1.1570 -1.0846 -0.8767 N 0 0 0 0 0 0 0.4576 -0.5199 -0.8276 S 0 0 0 0 0 0 1.0525 -0.7460 -2.1521 O 0 0 0 0 0 0 1.0624 -1.1123 0.3722 O 0 0 0 0 0 0 0.2636 1.2890 -0.5532 C 0 0 0 0 0 0 1.6157 1.9734 -0.4636 C 0 0 0 0 0 0 2.2373 2.1571 0.7903 C 0 0 0 0 0 0 3.4870 2.8007 0.8723 C 0 0 0 0 0 0 4.1206 3.2636 -0.2968 C 0 0 0 0 0 0 3.5047 3.0796 -1.5496 C 0 0 0 0 0 0 2.2550 2.4364 -1.6338 C 0 0 0 0 0 0 -6.0971 1.3981 -3.6745 H 0 0 0 0 0 0 -5.1363 1.1276 -5.1094 H 0 0 0 0 0 0 -6.0940 -0.1931 -4.4684 H 0 0 0 0 0 0 -2.8280 0.7627 -4.7573 H 0 0 0 0 0 0 -0.9326 0.0234 -3.3317 H 0 0 0 0 0 0 -6.5932 -0.7831 -2.3426 H 0 0 0 0 0 0 -6.0448 -1.2126 -0.7748 H 0 0 0 0 0 0 -8.3548 0.1460 -0.9658 H 0 0 0 0 0 0 -7.9382 2.4453 0.7044 H 0 0 0 0 0 0 -8.3484 2.9448 -0.9264 H 0 0 0 0 0 0 -10.4189 1.5051 -0.8352 H 0 0 0 0 0 0 -10.0081 1.0204 0.7947 H 0 0 0 0 0 0 -10.1783 3.4157 1.5339 H 0 0 0 0 0 0 -10.5999 3.8834 -0.0910 H 0 0 0 0 0 0 -12.3663 2.6322 3.1291 H 0 0 0 0 0 0 -15.0981 2.1619 -0.0551 H 0 0 0 0 0 0 -1.5090 -1.4491 0.0108 H 0 0 0 0 0 0 -0.3145 1.7014 -1.3764 H 0 0 0 0 0 0 -0.3020 1.4313 0.3649 H 0 0 0 0 0 0 1.7682 1.7972 1.6951 H 0 0 0 0 0 0 3.9627 2.9342 1.8330 H 0 0 0 0 0 0 5.0814 3.7534 -0.2334 H 0 0 0 0 0 0 3.9940 3.4269 -2.4479 H 0 0 0 0 0 0 1.7993 2.2913 -2.6031 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 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 20 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 21 1 0 0 0 19 48 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 49 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 50 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 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03814069 > -44.8747 > 0.000111404 > 1 > ZINC03814069-420 $$$$ ZINC03814069 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.9789 1.5697 -5.3326 C 0 0 0 0 0 0 -4.1796 0.9373 -4.1991 C 0 0 0 0 0 0 -2.8527 1.1276 -4.0922 C 0 0 0 0 0 0 -2.1320 0.5178 -3.0035 C 0 0 0 0 0 0 -2.7785 -0.2345 -2.0881 C 0 0 0 0 0 0 -4.2254 -0.4536 -2.1866 C 0 0 0 0 0 0 -4.8206 -1.1312 -1.3409 O 0 0 0 0 0 0 -4.8710 0.1433 -3.2373 N 0 0 0 0 0 0 -6.3128 -0.1410 -3.4031 C 0 0 0 0 0 0 -7.2025 0.9386 -2.7788 C 0 0 0 0 0 0 -6.7188 1.9018 -2.1853 O 0 0 0 0 0 0 -8.5271 0.7657 -2.8901 N 0 0 0 0 0 0 -9.5251 1.6905 -2.3629 C 0 0 0 0 0 0 -9.6362 1.5952 -0.8287 C 0 0 0 0 0 0 -10.6361 2.6007 -0.2391 C 0 0 0 0 0 0 -10.5616 2.6332 1.2547 C 0 0 0 0 0 0 -10.0529 3.5785 2.1128 C 0 0 0 0 0 0 -10.8147 1.8946 3.3451 C 0 0 0 0 0 0 -11.0201 1.6120 2.0518 N 0 0 0 0 0 0 -11.4475 0.7567 1.7083 H 0 0 0 0 0 0 -2.1453 -0.8614 -1.0027 N 0 0 0 0 0 0 -0.5822 -0.5458 -0.3820 S 0 0 0 0 0 0 0.3730 -0.6808 -1.4895 O 0 0 0 0 0 0 -0.4533 -1.3713 0.8255 O 0 0 0 0 0 0 -0.6777 1.2194 0.1271 C 0 0 0 0 0 0 0.6396 1.6897 0.7169 C 0 0 0 0 0 0 0.9443 1.4283 2.0702 C 0 0 0 0 0 0 2.1622 1.8726 2.6197 C 0 0 0 0 0 0 3.0798 2.5809 1.8207 C 0 0 0 0 0 0 2.7805 2.8416 0.4699 C 0 0 0 0 0 0 1.5635 2.3976 -0.0819 C 0 0 0 0 0 0 -5.8729 2.0781 -4.9734 H 0 0 0 0 0 0 -4.3816 2.3223 -5.8489 H 0 0 0 0 0 0 -5.2634 0.8204 -6.0719 H 0 0 0 0 0 0 -2.3199 1.7291 -4.8163 H 0 0 0 0 0 0 -1.0634 0.6662 -2.9570 H 0 0 0 0 0 0 -6.5628 -0.2434 -4.4577 H 0 0 0 0 0 0 -6.5910 -1.1061 -2.9765 H 0 0 0 0 0 0 -8.8548 -0.0383 -3.4058 H 0 0 0 0 0 0 -9.2645 2.7076 -2.6644 H 0 0 0 0 0 0 -10.4860 1.4662 -2.8276 H 0 0 0 0 0 0 -9.9050 0.5788 -0.5394 H 0 0 0 0 0 0 -8.6545 1.7879 -0.3922 H 0 0 0 0 0 0 -10.4212 3.6010 -0.6194 H 0 0 0 0 0 0 -11.6533 2.3615 -0.5532 H 0 0 0 0 0 0 -9.5865 4.5355 1.9082 H 0 0 0 0 0 0 -11.0714 1.2728 4.1898 H 0 0 0 0 0 0 -2.7670 -1.3863 -0.3856 H 0 0 0 0 0 0 -0.9367 1.8138 -0.7449 H 0 0 0 0 0 0 -1.4757 1.3152 0.8590 H 0 0 0 0 0 0 0.2562 0.8728 2.6918 H 0 0 0 0 0 0 2.3969 1.6630 3.6532 H 0 0 0 0 0 0 4.0168 2.9165 2.2413 H 0 0 0 0 0 0 3.4893 3.3768 -0.1454 H 0 0 0 0 0 0 1.3554 2.5962 -1.1235 H 0 0 0 0 0 0 -10.2240 3.0952 3.3845 N 0 3 0 0 0 0 -9.9372 3.5774 4.2317 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 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 19 1 0 0 0 16 17 2 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 56 2 0 0 0 19 20 1 0 0 0 21 22 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 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 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03814069 > 1.16439 > 6.93753e-05 > 1 > ZINC03814069-421 $$$$ ZINC03816461 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4413 6.0552 5.4271 C 0 0 0 0 0 0 -0.3946 5.4281 4.0287 C 0 0 0 0 0 0 0.5931 6.1465 3.0939 C 0 0 0 0 0 0 0.6357 5.5400 1.6803 C 0 0 1 0 0 0 -0.3777 5.4927 1.2776 H 0 0 0 0 0 0 1.5191 6.4014 0.7487 C 0 0 0 0 0 0 2.7404 6.2318 0.7223 O 0 0 0 0 0 0 0.8693 7.2501 -0.0645 N 0 0 0 0 0 0 1.4309 8.1192 -1.0339 C 0 0 0 0 0 0 0.6854 8.3813 -2.1985 C 0 0 0 0 0 0 1.1896 9.2474 -3.1857 C 0 0 0 0 0 0 2.4383 9.8945 -3.0268 C 0 0 0 0 0 0 3.1692 9.6417 -1.8393 C 0 0 0 0 0 0 2.6744 8.7648 -0.8548 C 0 0 0 0 0 0 2.9079 10.7322 -3.9884 N 0 0 0 0 0 0 4.2197 11.3738 -3.9240 C 0 0 0 0 0 0 4.5478 11.9993 -5.2944 C 0 0 0 0 0 0 3.2424 12.5043 -5.9080 C 0 0 0 0 0 0 2.0203 11.2909 -5.3643 S 0 0 0 0 0 0 1.9786 10.1587 -6.2987 O 0 0 0 0 0 0 0.8141 11.9623 -4.8652 O 0 0 0 0 0 0 1.1687 4.2159 1.8046 O 0 0 0 0 0 0 1.1961 3.4677 0.6561 C 0 0 0 0 0 0 0.0191 2.9576 0.0701 C 0 0 0 0 0 0 0.0954 2.2308 -1.1358 C 0 0 0 0 0 0 1.3428 2.0244 -1.7635 C 0 0 0 0 0 0 2.5224 2.5304 -1.1712 C 0 0 0 0 0 0 2.4427 3.2228 0.0534 C 0 0 0 0 0 0 3.8202 2.3808 -1.8199 C 0 0 0 0 0 0 4.1739 1.2206 -2.3732 N 0 0 0 0 0 0 -1.1457 5.5246 6.0689 H 0 0 0 0 0 0 0.5355 6.0187 5.9109 H 0 0 0 0 0 0 -0.7553 7.0988 5.3860 H 0 0 0 0 0 0 -1.3953 5.4460 3.5954 H 0 0 0 0 0 0 -0.1172 4.3768 4.1195 H 0 0 0 0 0 0 1.5940 6.1211 3.5288 H 0 0 0 0 0 0 0.3182 7.2008 3.0312 H 0 0 0 0 0 0 -0.1378 7.2334 -0.0188 H 0 0 0 0 0 0 -0.2768 7.9173 -2.3584 H 0 0 0 0 0 0 0.5886 9.4088 -4.0688 H 0 0 0 0 0 0 4.1170 10.1208 -1.6502 H 0 0 0 0 0 0 3.2562 8.6098 0.0424 H 0 0 0 0 0 0 4.1876 12.1496 -3.1575 H 0 0 0 0 0 0 5.0010 10.6634 -3.6517 H 0 0 0 0 0 0 4.9551 11.2219 -5.9428 H 0 0 0 0 0 0 5.3022 12.7830 -5.2199 H 0 0 0 0 0 0 3.2383 12.5588 -6.9954 H 0 0 0 0 0 0 2.9405 13.4650 -5.4937 H 0 0 0 0 0 0 -0.9384 3.1244 0.5431 H 0 0 0 0 0 0 -0.8098 1.8458 -1.5859 H 0 0 0 0 0 0 1.3798 1.4971 -2.7074 H 0 0 0 0 0 0 3.3307 3.6164 0.5302 H 0 0 0 0 0 0 5.5793 3.3752 -2.2869 H 0 0 0 0 0 0 3.5561 0.4272 -2.2626 H 0 0 0 0 0 0 5.0524 1.0783 -2.8478 H 0 0 0 0 0 0 4.6644 3.4121 -1.8653 N 0 3 0 0 0 0 4.3630 4.2921 -1.4581 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 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 19 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 1 0 0 0 17 45 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 2 0 0 0 19 21 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 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 56 2 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 53 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03816461 > 4_S_22_6_3_5 > -29.3166 > 9.40225e-05 > 1 > 4_S_22_6_3_5 > 4_S_22_6_3_5 > ZINC03816461-422 $$$$ ZINC03816706 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 4.0218 8.4846 -11.0075 C 0 0 0 0 0 0 4.4426 8.4169 -9.5788 C 0 0 0 0 0 0 3.6322 8.0458 -8.5306 N 0 0 0 0 0 0 2.6647 7.7663 -8.6151 H 0 0 0 0 0 0 4.3582 8.0945 -7.3747 C 0 0 0 0 0 0 4.1282 7.8396 -6.0056 C 0 0 0 0 0 0 5.2189 8.0044 -5.1171 C 0 0 0 0 0 0 6.4826 8.4243 -5.6073 C 0 0 0 0 0 0 5.6385 8.5079 -7.7884 C 0 0 0 0 0 0 5.6781 8.7115 -9.1468 N 0 0 0 0 0 0 7.5427 8.5995 -4.8048 N 0 0 0 0 0 0 2.8259 7.4178 -5.5072 C 0 0 0 0 0 0 2.4591 6.2693 -4.8526 C 0 0 0 0 0 0 1.0465 6.3658 -4.5991 C 0 0 0 0 0 0 0.0795 5.5233 -3.9979 C 0 0 0 0 0 0 -1.2792 5.9088 -3.9113 C 0 0 0 0 0 0 -1.6876 7.1644 -4.4098 C 0 0 0 0 0 0 -0.7451 8.0253 -5.0002 C 0 0 0 0 0 0 0.5970 7.6231 -5.0997 C 0 0 0 0 0 0 1.7131 8.2338 -5.6343 N 0 0 0 0 0 0 1.7347 9.1630 -6.0326 H 0 0 0 0 0 0 -2.2967 4.9763 -3.2842 C 0 0 0 0 0 0 -3.2137 4.3248 -1.0503 C 0 0 1 0 0 0 -3.7045 3.6026 -1.7058 H 0 0 0 0 0 0 -2.3146 3.5924 -0.0326 C 0 0 0 0 0 0 -1.0674 3.0027 -0.6669 C 0 0 0 0 0 0 -1.1668 1.8716 -1.5053 C 0 0 0 0 0 0 -0.0174 1.3577 -2.1352 C 0 0 0 0 0 0 1.2344 1.9663 -1.9251 C 0 0 0 0 0 0 1.3393 3.0860 -1.0784 C 0 0 0 0 0 0 0.1915 3.6044 -0.4490 C 0 0 0 0 0 0 -4.2918 5.1606 -0.3564 C 0 0 0 0 0 0 -4.2488 6.3803 -0.4740 O 0 0 0 0 0 0 -5.2548 4.5641 0.3363 N 0 0 0 0 0 0 3.2058 9.1969 -11.1302 H 0 0 0 0 0 0 4.8556 8.8077 -11.6327 H 0 0 0 0 0 0 3.6943 7.5043 -11.3538 H 0 0 0 0 0 0 5.0584 7.8096 -4.0649 H 0 0 0 0 0 0 7.5016 8.4447 -3.8065 H 0 0 0 0 0 0 8.4452 8.8997 -5.1474 H 0 0 0 0 0 0 3.0932 5.4332 -4.5936 H 0 0 0 0 0 0 0.4031 4.5598 -3.6260 H 0 0 0 0 0 0 -2.7230 7.4777 -4.3574 H 0 0 0 0 0 0 -1.0607 8.9847 -5.3875 H 0 0 0 0 0 0 -1.9805 3.9430 -3.4394 H 0 0 0 0 0 0 -3.2682 5.0922 -3.7688 H 0 0 0 0 0 0 -2.8718 2.7861 0.4482 H 0 0 0 0 0 0 -2.0208 4.2657 0.7760 H 0 0 0 0 0 0 -2.1161 1.3791 -1.6671 H 0 0 0 0 0 0 -0.0898 0.4823 -2.7670 H 0 0 0 0 0 0 2.1183 1.5558 -2.3941 H 0 0 0 0 0 0 2.3071 3.5328 -0.8967 H 0 0 0 0 0 0 0.2981 4.4525 0.2140 H 0 0 0 0 0 0 -5.3256 3.5623 0.4468 H 0 0 0 0 0 0 -5.9507 5.1549 0.7763 H 0 0 0 0 0 0 6.6336 8.6607 -6.9290 N 0 3 0 0 0 0 7.5185 8.9636 -7.3401 H 0 0 0 0 0 0 -2.4042 5.2699 -1.8464 N 0 3 0 0 0 0 -2.8689 6.1642 -1.6989 H 0 0 0 0 0 0 -1.4798 5.3191 -1.4483 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 10 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 11 1 0 0 0 8 56 2 0 0 0 9 10 1 0 0 0 9 56 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 20 1 0 0 0 12 13 2 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 22 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 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 23 58 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 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 33 2 0 0 0 32 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03816706 > 23_S_58_32_25_24 > -19.6372 > 0.000115861 > 1 > 23_S_58_32_25_24 > 23_S_58_32_25_24 > ZINC03816706-423 $$$$ ZINC03816706 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.5751 10.8768 -9.7536 C 0 0 0 0 0 0 4.1347 9.8860 -8.7880 C 0 0 0 0 0 0 3.3826 9.1060 -8.0096 N 0 0 0 0 0 0 6.1453 10.2474 -9.1759 H 0 0 0 0 0 0 4.3192 8.3647 -7.2972 C 0 0 0 0 0 0 4.1984 7.3499 -6.3017 C 0 0 0 0 0 0 5.3927 6.7911 -5.7737 C 0 0 0 0 0 0 6.6658 7.2213 -6.2155 C 0 0 0 0 0 0 5.6371 8.7346 -7.6811 C 0 0 0 0 0 0 5.4638 9.7199 -8.6452 N 0 0 0 0 0 0 7.7917 6.6951 -5.7192 N 0 0 0 0 0 0 2.8951 6.8692 -5.8192 C 0 0 0 0 0 0 2.5831 5.9192 -4.8737 C 0 0 0 0 0 0 1.1483 5.8311 -4.8149 C 0 0 0 0 0 0 0.2244 5.0550 -4.0729 C 0 0 0 0 0 0 -1.1709 5.1918 -4.2647 C 0 0 0 0 0 0 -1.6654 6.1293 -5.1965 C 0 0 0 0 0 0 -0.7691 6.9214 -5.9358 C 0 0 0 0 0 0 0.6140 6.7647 -5.7480 C 0 0 0 0 0 0 1.7068 7.3726 -6.3263 N 0 0 0 0 0 0 1.6843 8.0906 -7.0454 H 0 0 0 0 0 0 -2.1350 4.3368 -3.4683 C 0 0 0 0 0 0 -3.2788 4.2762 -1.2452 C 0 0 1 0 0 0 -3.5400 3.2970 -1.6513 H 0 0 0 0 0 0 -2.4519 4.1113 0.0468 C 0 0 0 0 0 0 -1.0440 3.6067 -0.2159 C 0 0 0 0 0 0 -0.8337 2.2674 -0.6088 C 0 0 0 0 0 0 0.4666 1.8149 -0.9028 C 0 0 0 0 0 0 1.5605 2.6948 -0.7994 C 0 0 0 0 0 0 1.3558 4.0276 -0.3950 C 0 0 0 0 0 0 0.0566 4.4844 -0.1026 C 0 0 0 0 0 0 -4.5705 5.0581 -0.9954 C 0 0 0 0 0 0 -4.6980 6.1575 -1.5228 O 0 0 0 0 0 0 -5.5291 4.5368 -0.2390 N 0 0 0 0 0 0 3.9110 11.8843 -9.5058 H 0 0 0 0 0 0 3.8888 10.6388 -10.7706 H 0 0 0 0 0 0 2.4845 10.8649 -9.7228 H 0 0 0 0 0 0 5.3211 6.0192 -5.0211 H 0 0 0 0 0 0 7.7766 5.9654 -5.0142 H 0 0 0 0 0 0 8.7308 6.9552 -5.9979 H 0 0 0 0 0 0 3.2627 5.3261 -4.2802 H 0 0 0 0 0 0 0.6152 4.3330 -3.3681 H 0 0 0 0 0 0 -2.7288 6.2461 -5.3642 H 0 0 0 0 0 0 -1.1440 7.6357 -6.6560 H 0 0 0 0 0 0 -1.6564 3.3856 -3.2271 H 0 0 0 0 0 0 -3.0235 4.1104 -4.0612 H 0 0 0 0 0 0 -2.9483 3.4132 0.7235 H 0 0 0 0 0 0 -2.3973 5.0564 0.5921 H 0 0 0 0 0 0 -1.6582 1.5711 -0.6791 H 0 0 0 0 0 0 0.6309 0.7851 -1.1909 H 0 0 0 0 0 0 2.5603 2.3380 -1.0062 H 0 0 0 0 0 0 2.2016 4.6933 -0.2899 H 0 0 0 0 0 0 -0.0752 5.5067 0.2256 H 0 0 0 0 0 0 -5.4611 3.6312 0.2037 H 0 0 0 0 0 0 -6.3693 5.0865 -0.1028 H 0 0 0 0 0 0 6.7621 8.1824 -7.1578 N 0 3 0 0 0 0 7.6803 8.4901 -7.4749 H 0 0 0 0 0 0 -2.5080 5.0518 -2.2381 N 0 3 0 0 0 0 -3.1174 5.8385 -2.4550 H 0 0 0 0 0 0 -1.6733 5.4049 -1.7973 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 10 1 0 0 0 3 5 1 0 0 0 4 10 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 11 1 0 0 0 8 56 2 0 0 0 9 10 1 0 0 0 9 56 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 20 1 0 0 0 12 13 2 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 22 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 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 23 58 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 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 33 2 0 0 0 32 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03816706 > 23_S_58_32_25_24 > 16.8408 > 8.36502e-05 > 1 > 23_S_58_32_25_24 > 23_S_58_32_25_24 > ZINC03816706-424 $$$$ ZINC03816706 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.2833 6.7841 -10.9911 C 0 0 0 0 0 0 4.6160 7.4488 -9.6921 C 0 0 0 0 0 0 3.8561 7.4292 -8.5761 N 0 0 0 0 0 0 2.9589 6.9535 -8.5214 H 0 0 0 0 0 0 4.4678 8.1573 -7.5480 C 0 0 0 0 0 0 4.1325 8.4623 -6.2230 C 0 0 0 0 0 0 5.0607 9.2747 -5.5208 C 0 0 0 0 0 0 6.2541 9.7323 -6.1300 C 0 0 0 0 0 0 5.6429 8.6214 -8.1289 C 0 0 0 0 0 0 7.1502 10.4940 -5.4757 N 0 0 0 0 0 0 2.9063 7.9822 -5.5898 C 0 0 0 0 0 0 2.3792 6.7154 -5.5133 C 0 0 0 0 0 0 1.1510 6.8120 -4.7655 C 0 0 0 0 0 0 0.1578 5.8916 -4.3422 C 0 0 0 0 0 0 -0.9843 6.3198 -3.6224 C 0 0 0 0 0 0 -1.1359 7.6853 -3.2981 C 0 0 0 0 0 0 -0.1558 8.6152 -3.6880 C 0 0 0 0 0 0 0.9645 8.1806 -4.4131 C 0 0 0 0 0 0 2.0539 8.8549 -4.9287 N 0 0 0 0 0 0 2.1774 9.8562 -4.8527 H 0 0 0 0 0 0 -2.0651 5.3348 -3.2044 C 0 0 0 0 0 0 -3.0942 4.3324 -1.1579 C 0 0 1 0 0 0 -3.6516 3.7892 -1.9235 H 0 0 0 0 0 0 -2.5883 3.3415 -0.0914 C 0 0 0 0 0 0 -1.4843 2.4394 -0.6124 C 0 0 0 0 0 0 -1.7772 1.4400 -1.5653 C 0 0 0 0 0 0 -0.7465 0.6270 -2.0738 C 0 0 0 0 0 0 0.5774 0.8065 -1.6306 C 0 0 0 0 0 0 0.8713 1.7960 -0.6733 C 0 0 0 0 0 0 -0.1566 2.6119 -0.1635 C 0 0 0 0 0 0 -3.9827 5.4115 -0.5318 C 0 0 0 0 0 0 -3.5477 6.5569 -0.4695 O 0 0 0 0 0 0 -5.1933 5.1009 -0.0843 N 0 0 0 0 0 0 3.7548 7.4942 -11.6297 H 0 0 0 0 0 0 5.2037 6.4621 -11.4814 H 0 0 0 0 0 0 3.6510 5.9144 -10.8049 H 0 0 0 0 0 0 4.8407 9.5220 -4.4885 H 0 0 0 0 0 0 7.0284 10.7749 -4.5083 H 0 0 0 0 0 0 8.0153 10.8331 -5.8805 H 0 0 0 0 0 0 2.7942 5.7986 -5.9079 H 0 0 0 0 0 0 0.2769 4.8484 -4.6018 H 0 0 0 0 0 0 -2.0072 8.0371 -2.7569 H 0 0 0 0 0 0 -0.2840 9.6599 -3.4365 H 0 0 0 0 0 0 -1.9963 4.4144 -3.7873 H 0 0 0 0 0 0 -3.0413 5.7766 -3.4167 H 0 0 0 0 0 0 -3.4103 2.7139 0.2589 H 0 0 0 0 0 0 -2.2307 3.8736 0.7933 H 0 0 0 0 0 0 -2.7908 1.2691 -1.9015 H 0 0 0 0 0 0 -0.9722 -0.1539 -2.7879 H 0 0 0 0 0 0 1.3634 0.1640 -2.0042 H 0 0 0 0 0 0 1.8847 1.9083 -0.3123 H 0 0 0 0 0 0 0.0871 3.3470 0.5919 H 0 0 0 0 0 0 -5.5782 4.1666 -0.1137 H 0 0 0 0 0 0 -5.7480 5.8408 0.3309 H 0 0 0 0 0 0 6.4989 9.3877 -7.4167 N 0 3 0 0 0 0 7.3575 9.7143 -7.8704 H 0 0 0 0 0 0 -1.9433 5.0321 -1.7673 N 0 3 0 0 0 0 -1.9273 5.9148 -1.2624 H 0 0 0 0 0 0 -1.1008 4.5068 -1.5851 H 0 0 0 0 0 0 5.7191 8.1764 -9.4408 N 0 3 0 0 0 0 6.4515 8.3481 -10.1248 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 60 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 9 2 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 37 1 0 0 0 8 10 1 0 0 0 8 55 2 0 0 0 9 55 1 0 0 0 9 60 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 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 21 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 1 0 0 0 19 20 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 22 57 1 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 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 55 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 55 1 57 1 60 1 M END > ZINC03816706 > 22_S_57_31_24_23 > 114.19 > 0.000102312 > 1 > 22_S_57_31_24_23 > 22_S_57_31_24_23 > ZINC03816706-425 $$$$ ZINC03817194 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -7.5852 -3.5834 2.1252 C 0 0 0 0 0 0 -6.3322 -4.0201 2.5914 C 0 0 0 0 0 0 -5.1534 -3.4073 2.1240 C 0 0 0 0 0 0 -5.2058 -2.3509 1.1855 C 0 0 0 0 0 0 -6.4734 -1.9253 0.7253 C 0 0 0 0 0 0 -7.6550 -2.5347 1.1905 C 0 0 0 0 0 0 -3.9692 -1.7101 0.6985 C 0 0 0 0 0 0 -3.8152 -1.3769 -0.6650 C 0 0 0 0 0 0 -2.6365 -0.7672 -1.1350 C 0 0 0 0 0 0 -1.5875 -0.4723 -0.2387 C 0 0 0 0 0 0 -1.7232 -0.8135 1.1235 C 0 0 0 0 0 0 -2.9059 -1.4238 1.5826 C 0 0 0 0 0 0 -0.3300 0.2158 -0.7285 C 0 0 0 0 0 0 -1.4066 2.4409 -1.0569 C 0 0 0 0 0 0 -1.4187 3.9274 -0.6264 C 0 0 0 0 0 0 0.9819 3.7900 -0.0617 C 0 0 0 0 0 0 0.9925 2.2969 -0.4827 C 0 0 0 0 0 0 -0.0671 6.0183 -0.5184 C 0 0 0 0 0 0 -0.5712 6.6814 -1.7847 C 0 0 0 0 0 0 -0.1039 6.1535 -2.9171 N 0 0 0 0 0 0 -0.6837 6.6346 -4.0543 C 0 0 0 0 0 0 -0.3148 6.2174 -5.3479 C 0 0 0 0 0 0 -0.9176 6.6376 -6.4573 N 0 0 0 0 0 0 -1.8892 7.5174 -6.2880 C 0 0 0 0 0 0 -2.3272 8.0083 -5.1477 N 0 0 0 0 0 0 -1.7472 7.5919 -4.0132 C 0 0 0 0 0 0 -2.1485 8.0067 -2.7803 N 0 0 0 0 0 0 -1.5753 7.5393 -1.6588 N 0 0 0 0 0 0 -2.5236 7.9400 -7.4051 N 0 0 0 0 0 0 0.6658 5.3201 -5.5146 N 0 0 0 0 0 0 -8.4908 -4.0547 2.4815 H 0 0 0 0 0 0 -6.2767 -4.8303 3.3050 H 0 0 0 0 0 0 -4.2022 -3.7687 2.4864 H 0 0 0 0 0 0 -6.5525 -1.1192 0.0115 H 0 0 0 0 0 0 -8.6177 -2.2001 0.8307 H 0 0 0 0 0 0 -4.6075 -1.6143 -1.3628 H 0 0 0 0 0 0 -2.5555 -0.5478 -2.1908 H 0 0 0 0 0 0 -0.9298 -0.6329 1.8352 H 0 0 0 0 0 0 -3.0019 -1.6811 2.6292 H 0 0 0 0 0 0 -0.2223 0.0905 -1.8083 H 0 0 0 0 0 0 0.5248 -0.2893 -0.2729 H 0 0 0 0 0 0 -1.2584 2.3673 -2.1369 H 0 0 0 0 0 0 -2.3920 2.0146 -0.8565 H 0 0 0 0 0 0 -1.7516 4.0132 0.4107 H 0 0 0 0 0 0 -2.1565 4.4669 -1.2259 H 0 0 0 0 0 0 0.8291 3.8765 1.0167 H 0 0 0 0 0 0 1.9603 4.2302 -0.2693 H 0 0 0 0 0 0 1.7196 1.7545 0.1264 H 0 0 0 0 0 0 1.3355 2.2071 -1.5163 H 0 0 0 0 0 0 -0.6722 6.2892 0.3497 H 0 0 0 0 0 0 0.9440 6.3882 -0.3395 H 0 0 0 0 0 0 -3.1566 8.7223 -7.3328 H 0 0 0 0 0 0 -2.1235 7.7239 -8.3049 H 0 0 0 0 0 0 0.9349 5.2479 -6.4873 H 0 0 0 0 0 0 1.4477 5.4734 -4.9003 H 0 0 0 0 0 0 -0.3480 1.6569 -0.3530 N 0 3 0 0 0 0 -0.5941 1.6328 0.6300 H 0 0 0 0 0 0 -0.0755 4.5537 -0.7741 N 0 3 0 0 0 0 0.1377 4.5836 -1.7739 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 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 56 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 58 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 58 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 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 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03817194 > -6.27258 > 7.90813e-05 > 1 > ZINC03817194-426 $$$$ ZINC03817194 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -7.6619 -3.1514 3.4724 C 0 0 0 0 0 0 -6.3928 -3.5792 3.9015 C 0 0 0 0 0 0 -5.2379 -3.1636 3.2107 C 0 0 0 0 0 0 -5.3305 -2.3159 2.0827 C 0 0 0 0 0 0 -6.6144 -1.8968 1.6629 C 0 0 0 0 0 0 -7.7721 -2.3095 2.3512 C 0 0 0 0 0 0 -4.1185 -1.8817 1.3617 C 0 0 0 0 0 0 -4.0926 -1.8359 -0.0493 C 0 0 0 0 0 0 -2.9374 -1.4259 -0.7418 C 0 0 0 0 0 0 -1.7823 -1.0457 -0.0264 C 0 0 0 0 0 0 -1.7902 -1.1018 1.3833 C 0 0 0 0 0 0 -2.9508 -1.5134 2.0655 C 0 0 0 0 0 0 -0.5461 -0.5695 -0.7609 C 0 0 0 0 0 0 -1.5185 1.6432 -1.3878 C 0 0 0 0 0 0 -1.3908 3.1822 -1.2455 C 0 0 0 0 0 0 1.0455 2.9500 -0.9389 C 0 0 0 0 0 0 0.9156 1.4085 -1.0725 C 0 0 0 0 0 0 0.0876 5.1672 -1.6003 C 0 0 0 0 0 0 -0.3285 5.8132 -2.9240 C 0 0 0 0 0 0 -0.4453 7.1387 -2.9573 N 0 0 0 0 0 0 -0.7767 7.6814 -4.1622 C 0 0 0 0 0 0 -0.9365 9.0519 -4.4213 C 0 0 0 0 0 0 -1.2592 9.5203 -5.6335 N 0 0 0 0 0 0 -1.4370 8.6724 -6.6384 C 0 0 0 0 0 0 -0.9864 6.8482 -5.2867 C 0 0 0 0 0 0 -0.8591 5.5018 -5.1499 N 0 0 0 0 0 0 -0.5238 4.9758 -3.9564 N 0 0 0 0 0 0 -1.7635 9.2020 -7.8603 N 0 0 0 0 0 0 -0.7688 9.9517 -3.4458 N 0 0 0 0 0 0 -8.5492 -3.4729 4.0003 H 0 0 0 0 0 0 -6.3074 -4.2325 4.7587 H 0 0 0 0 0 0 -4.2759 -3.5176 3.5513 H 0 0 0 0 0 0 -6.7249 -1.2480 0.8075 H 0 0 0 0 0 0 -8.7482 -1.9839 2.0202 H 0 0 0 0 0 0 -4.9674 -2.1453 -0.6063 H 0 0 0 0 0 0 -2.9573 -1.4287 -1.8229 H 0 0 0 0 0 0 -0.9148 -0.8532 1.9670 H 0 0 0 0 0 0 -2.9479 -1.5549 3.1469 H 0 0 0 0 0 0 -0.5690 -0.9021 -1.8011 H 0 0 0 0 0 0 0.3204 -1.0514 -0.3021 H 0 0 0 0 0 0 -1.5096 1.3626 -2.4436 H 0 0 0 0 0 0 -2.4949 1.3403 -1.0032 H 0 0 0 0 0 0 -1.5917 3.4715 -0.2110 H 0 0 0 0 0 0 -2.1617 3.6647 -1.8511 H 0 0 0 0 0 0 1.0397 3.2315 0.1170 H 0 0 0 0 0 0 2.0169 3.2612 -1.3313 H 0 0 0 0 0 0 1.6815 0.9261 -0.4599 H 0 0 0 0 0 0 1.1183 1.1060 -2.1028 H 0 0 0 0 0 0 -0.4872 5.5930 -0.7755 H 0 0 0 0 0 0 1.1275 5.4543 -1.4324 H 0 0 0 0 0 0 -1.8996 8.6372 -8.6856 H 0 0 0 0 0 0 -1.8464 10.2063 -7.9623 H 0 0 0 0 0 0 -0.8566 10.9455 -3.6084 H 0 0 0 0 0 0 -0.5017 9.6581 -2.5172 H 0 0 0 0 0 0 -0.4308 0.9135 -0.6702 N 0 3 0 0 0 0 -0.5504 1.0834 0.3223 H 0 0 0 0 0 0 -0.0441 3.6774 -1.6511 N 0 3 0 0 0 0 0.0461 3.5139 -2.6535 H 0 0 0 0 0 0 -1.3101 7.3539 -6.4878 N 0 3 0 0 0 0 -1.4447 6.6928 -7.2564 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 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 16 46 1 0 0 0 16 57 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 57 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 59 2 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 3 55 1 57 1 59 1 M END > ZINC03817194 > 89.7736 > 7.48487e-05 > 1 > ZINC03817194-427 $$$$ ZINC03817914 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.5913 7.2109 4.6526 C 0 0 0 0 0 0 2.1092 6.4042 3.4448 C 0 0 1 0 0 0 2.6684 6.7359 2.5694 H 0 0 0 0 0 0 2.3029 4.8917 3.6433 C 0 0 0 0 0 0 1.7768 4.1716 2.4723 N 0 0 1 0 0 0 0.3407 4.4844 2.2299 C 0 0 1 0 0 0 -0.1480 4.1933 3.1616 H 0 0 0 0 0 0 0.0954 6.0235 2.1693 C 0 0 1 0 0 0 -0.9757 6.1813 2.3062 H 0 0 0 0 0 0 0.7193 6.6780 3.2786 O 0 0 0 0 0 0 0.4672 6.7586 0.8669 C 0 0 0 0 0 0 -0.4717 3.6662 1.1978 C 0 0 0 0 0 0 -1.4940 3.0877 1.5632 O 0 0 0 0 0 0 -0.0655 3.6538 -0.0789 N 0 0 0 0 0 0 -1.1069 3.6339 -1.0438 O 0 0 0 0 0 0 2.8876 3.7646 1.2018 S 0 0 0 0 0 0 4.2489 3.9150 1.7316 O 0 0 0 0 0 0 2.4901 4.4905 -0.0143 O 0 0 0 0 0 0 2.6156 2.0083 0.9531 C 0 0 0 0 0 0 2.2792 1.1818 2.0416 C 0 0 0 0 0 0 2.0362 -0.1886 1.8241 C 0 0 0 0 0 0 2.1234 -0.7414 0.5296 C 0 0 0 0 0 0 2.4615 0.1029 -0.5591 C 0 0 0 0 0 0 2.7046 1.4748 -0.3460 C 0 0 0 0 0 0 1.8693 -2.0895 0.4145 O 0 0 0 0 0 0 1.9220 -2.6771 -0.8776 C 0 0 0 0 0 0 1.6003 -4.1069 -0.7659 C 0 0 0 0 0 0 1.3243 -5.2916 -0.6592 C 0 0 0 0 0 0 0.9848 -6.6968 -0.5152 C 0 0 0 0 0 0 0.0297 -7.0978 0.4414 C 0 0 0 0 0 0 -0.3006 -8.4605 0.5814 C 0 0 0 0 0 0 0.3235 -9.4244 -0.2346 C 0 0 0 0 0 0 1.2782 -9.0256 -1.1907 C 0 0 0 0 0 0 1.6088 -7.6629 -1.3311 C 0 0 0 0 0 0 3.6547 7.0519 4.8330 H 0 0 0 0 0 0 2.4381 8.2779 4.4899 H 0 0 0 0 0 0 2.0495 6.9321 5.5566 H 0 0 0 0 0 0 1.7669 4.5634 4.5346 H 0 0 0 0 0 0 3.3506 4.6508 3.8211 H 0 0 0 0 0 0 1.5274 6.6920 0.6331 H 0 0 0 0 0 0 -0.0920 6.3791 0.0127 H 0 0 0 0 0 0 0.2272 7.8183 0.9547 H 0 0 0 0 0 0 0.7040 4.2472 -0.3849 H 0 0 0 0 0 0 -0.6708 3.4209 -1.8548 H 0 0 0 0 0 0 2.2083 1.5975 3.0356 H 0 0 0 0 0 0 1.7767 -0.8263 2.6570 H 0 0 0 0 0 0 2.5400 -0.2777 -1.5659 H 0 0 0 0 0 0 2.9612 2.1217 -1.1721 H 0 0 0 0 0 0 1.1952 -2.2191 -1.5500 H 0 0 0 0 0 0 2.9186 -2.5874 -1.3120 H 0 0 0 0 0 0 -0.4516 -6.3620 1.0701 H 0 0 0 0 0 0 -1.0327 -8.7651 1.3152 H 0 0 0 0 0 0 0.0701 -10.4695 -0.1268 H 0 0 0 0 0 0 1.7576 -9.7643 -1.8165 H 0 0 0 0 0 0 2.3421 -7.3627 -2.0658 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 10 1 0 0 0 2 4 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 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 40 1 0 0 0 11 41 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 14 43 1 0 0 0 15 44 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 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 25 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 3 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 51 1 0 0 0 31 32 1 0 0 0 31 52 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 55 1 0 0 0 M END > ZINC03817914 > 2_S_10_4_1_3 > 6_S_5_12_8_7 > 8_S_10_6_11_9 > 10.925 > 0.000109456 > 1 > 2_S_10_4_1_3 > 5_S_16_6_4 > 6_S_5_12_8_7 > 8_S_10_6_11_9 > 2_S_10_4_1_3 > 5_S_16_6_4 > 6_S_5_12_8_7 > 8_S_10_6_11_9 > ZINC03817914-428 $$$$ ZINC03818476 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.1848 8.0692 2.2407 C 0 0 0 0 0 0 -0.2524 6.7103 1.6918 C 0 0 0 0 0 0 -1.0945 6.0924 2.6534 O 0 0 0 0 0 0 -1.5446 4.8102 2.4134 C 0 0 0 0 0 0 -1.3271 4.1206 1.1948 C 0 0 0 0 0 0 -1.8059 2.8066 1.0078 C 0 0 0 0 0 0 -2.5057 2.1765 2.0547 C 0 0 0 0 0 0 -2.7345 2.8539 3.2657 C 0 0 0 0 0 0 -2.2586 4.1748 3.4550 C 0 0 0 0 0 0 -2.4460 4.8947 4.6170 O 0 0 0 0 0 0 -3.1445 4.2809 5.6891 C 0 0 0 0 0 0 -1.5537 2.0472 -0.2933 C 0 0 1 0 0 0 -2.2276 1.1872 -0.2744 H 0 0 0 0 0 0 -2.0100 2.8568 -1.5445 C 0 0 0 0 0 0 -1.9525 2.0997 -2.8777 C 0 0 0 0 0 0 -1.4904 0.9602 -2.9309 O 0 0 0 0 0 0 -2.4627 2.7365 -3.9424 N 0 0 0 0 0 0 -2.9880 1.8867 -4.9503 O 0 0 0 0 0 0 -0.1731 1.5223 -0.3559 N 0 0 0 0 0 0 0.9425 2.2451 -0.6330 C 0 0 0 0 0 0 1.0278 3.4295 -0.9617 O 0 0 0 0 0 0 2.0982 1.3313 -0.4719 C 0 0 0 0 0 0 3.4677 1.5725 -0.6594 C 0 0 0 0 0 0 4.3430 0.4873 -0.4257 C 0 0 0 0 0 0 3.8447 -0.7780 -0.0182 C 0 0 0 0 0 0 2.4504 -0.9960 0.1719 C 0 0 0 0 0 0 1.6102 0.1111 -0.0790 C 0 0 0 0 0 0 0.1326 0.2520 0.0130 C 0 0 0 0 0 0 -0.6275 -0.6425 0.3946 O 0 0 0 0 0 0 1.8714 -2.2356 0.5752 N 0 0 0 0 0 0 2.4592 -3.3735 0.9809 C 0 0 0 0 0 0 3.6701 -3.5436 1.0879 O 0 0 0 0 0 0 1.5141 -4.5127 1.3365 C 0 0 0 0 0 0 -0.6780 8.7072 2.4327 H 0 0 0 0 0 0 0.7291 7.9522 3.1781 H 0 0 0 0 0 0 0.8360 8.5853 1.5354 H 0 0 0 0 0 0 0.6266 6.0929 1.4986 H 0 0 0 0 0 0 -0.7878 6.8504 0.7517 H 0 0 0 0 0 0 -0.7867 4.5923 0.3907 H 0 0 0 0 0 0 -2.8699 1.1651 1.9383 H 0 0 0 0 0 0 -3.2773 2.3336 4.0392 H 0 0 0 0 0 0 -3.2007 4.9775 6.5255 H 0 0 0 0 0 0 -4.1659 4.0247 5.4049 H 0 0 0 0 0 0 -2.6293 3.3859 6.0403 H 0 0 0 0 0 0 -3.0447 3.1665 -1.3930 H 0 0 0 0 0 0 -1.4350 3.7755 -1.6538 H 0 0 0 0 0 0 -3.0154 3.5785 -3.8658 H 0 0 0 0 0 0 -3.0745 2.4426 -5.7097 H 0 0 0 0 0 0 3.8302 2.5428 -0.9698 H 0 0 0 0 0 0 5.4072 0.6194 -0.5595 H 0 0 0 0 0 0 4.5633 -1.5683 0.1382 H 0 0 0 0 0 0 0.8593 -2.2528 0.5803 H 0 0 0 0 0 0 0.9084 -4.7908 0.4741 H 0 0 0 0 0 0 2.0790 -5.3904 1.6522 H 0 0 0 0 0 0 0.8535 -4.2217 2.1531 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 12 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 42 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 19 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 28 1 0 0 0 19 20 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 49 1 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 30 1 0 0 0 27 28 1 0 0 0 28 29 2 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 33 55 1 0 0 0 M END > ZINC03818476 > 12_R_19_6_14_13 > 32.2287 > 7.54282e-05 > 1 > 12_R_19_6_14_13 > 12_R_19_6_14_13 > ZINC03818476-429 $$$$ ZINC03818607 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.0505 -0.0879 0.4265 C 0 0 0 0 0 0 1.8225 0.7901 0.5268 C 0 0 0 0 0 0 0.5353 0.2321 0.5375 C 0 0 0 0 0 0 -0.5814 1.0880 0.6286 C 0 0 0 0 0 0 -0.3518 2.4855 0.7046 C 0 0 0 0 0 0 -1.4171 3.4148 0.7992 C 0 0 0 0 0 0 -1.1536 4.7954 0.8724 C 0 0 0 0 0 0 0.1732 5.2582 0.8517 C 0 0 0 0 0 0 1.2309 4.3359 0.7579 C 0 0 0 0 0 0 0.9935 2.9504 0.6838 C 0 0 0 0 0 0 2.0456 2.1128 0.5955 N 0 0 0 0 0 0 -1.9875 0.5047 0.6422 C 0 0 0 0 0 0 -1.9988 -0.9165 0.5552 O 0 0 0 0 0 0 -3.2107 -1.5695 0.5589 C 0 0 0 0 0 0 -4.4704 -0.9249 0.6310 C 0 0 0 0 0 0 -5.6609 -1.6799 0.6274 C 0 0 0 0 0 0 -5.6141 -3.0902 0.5501 C 0 0 0 0 0 0 -4.3580 -3.7328 0.4844 C 0 0 0 0 0 0 -3.1715 -2.9751 0.4867 C 0 0 0 0 0 0 -6.8655 -3.8907 0.5494 C 0 0 0 0 0 0 -6.9088 -5.1503 0.6719 N 0 0 0 0 0 0 -8.2471 -5.5946 0.5791 O 0 0 0 0 0 0 -8.9899 -4.5861 -0.0787 C 0 0 2 0 0 0 -8.8334 -4.7244 -1.1521 H 0 0 0 0 0 0 -8.2378 -3.3312 0.3494 C 0 0 0 0 0 0 -10.4963 -4.7341 0.2976 C 0 0 2 0 0 0 -10.7275 -4.5112 1.8097 C 0 0 0 0 0 0 -10.9782 -6.1790 -0.0609 C 0 0 0 0 0 0 -10.8940 -6.5281 -1.5527 C 0 0 0 0 0 0 -11.0770 -5.6179 -2.3659 O 0 0 0 0 0 0 -10.6752 -7.8053 -1.8960 N 0 0 0 0 0 0 -11.1981 -8.1667 -3.1628 O 0 0 0 0 0 0 -11.2561 -4.0299 -1.4363 H 0 0 0 0 0 0 -12.2543 -3.7462 -0.1666 H 0 0 0 0 0 0 3.2990 -0.2650 -0.6197 H 0 0 0 0 0 0 3.9077 0.3855 0.9067 H 0 0 0 0 0 0 2.8812 -1.0493 0.9109 H 0 0 0 0 0 0 0.4095 -0.8398 0.4762 H 0 0 0 0 0 0 -2.4455 3.0924 0.8179 H 0 0 0 0 0 0 -1.9681 5.5039 0.9451 H 0 0 0 0 0 0 0.3823 6.3173 0.9078 H 0 0 0 0 0 0 2.2526 4.6826 0.7416 H 0 0 0 0 0 0 -2.4773 0.8165 1.5661 H 0 0 0 0 0 0 -2.5381 0.9252 -0.2008 H 0 0 0 0 0 0 -4.5497 0.1498 0.6926 H 0 0 0 0 0 0 -6.6021 -1.1559 0.6925 H 0 0 0 0 0 0 -4.2901 -4.8106 0.4306 H 0 0 0 0 0 0 -2.2158 -3.4773 0.4346 H 0 0 0 0 0 0 -8.5716 -2.9072 1.2944 H 0 0 0 0 0 0 -8.2433 -2.5593 -0.4202 H 0 0 0 0 0 0 -10.5250 -3.4890 2.1287 H 0 0 0 0 0 0 -11.7553 -4.7337 2.1006 H 0 0 0 0 0 0 -10.0855 -5.1650 2.4042 H 0 0 0 0 0 0 -10.3983 -6.9131 0.5024 H 0 0 0 0 0 0 -12.0146 -6.3249 0.2465 H 0 0 0 0 0 0 -10.6960 -8.5949 -1.2623 H 0 0 0 0 0 0 -10.7920 -8.9979 -3.3673 H 0 0 0 0 0 0 -11.2886 -3.7354 -0.4581 N 0 3 0 0 0 0 -10.9066 -2.8070 -0.3683 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 27 1 0 0 0 26 28 1 0 0 0 26 58 1 0 0 0 27 51 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 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03818607 > 23_R_22_26_25_24 > 26_S_58_23_28_27 > 4.06168 > 6.68221e-05 > 1 > 23_R_22_26_25_24 > 26_S_58_23_28_27 > 23_R_22_26_25_24 > 26_S_58_23_28_27 > ZINC03818607-430 $$$$ ZINC03818609 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.8391 4.3461 5.4539 C 0 0 0 0 0 0 -0.3431 3.4933 5.0489 C 0 0 0 0 0 0 -0.1641 2.1714 4.6141 C 0 0 0 0 0 0 -1.2938 1.4142 4.2421 C 0 0 0 0 0 0 -2.5699 2.0276 4.3233 C 0 0 0 0 0 0 -3.7557 1.3379 3.9688 C 0 0 0 0 0 0 -5.0062 1.9772 4.0608 C 0 0 0 0 0 0 -5.0825 3.3077 4.5067 C 0 0 0 0 0 0 -3.9054 3.9926 4.8588 C 0 0 0 0 0 0 -2.6431 3.3754 4.7755 C 0 0 0 0 0 0 -1.5489 4.0798 5.1259 N 0 0 0 0 0 0 -1.1238 -0.0226 3.7683 C 0 0 0 0 0 0 0.2358 -0.4459 3.7591 O 0 0 0 0 0 0 0.5263 -1.7272 3.3480 C 0 0 0 0 0 0 -0.4403 -2.6767 2.9340 C 0 0 0 0 0 0 -0.0461 -3.9682 2.5293 C 0 0 0 0 0 0 1.3193 -4.3333 2.5287 C 0 0 0 0 0 0 2.2823 -3.3872 2.9449 C 0 0 0 0 0 0 1.8844 -2.0986 3.3485 C 0 0 0 0 0 0 1.7405 -5.6945 2.1067 C 0 0 0 0 0 0 2.9263 -6.1357 2.1951 N 0 0 0 0 0 0 3.0021 -7.4398 1.6535 O 0 0 0 0 0 0 1.8630 -7.6244 0.8349 C 0 0 2 0 0 0 2.1076 -7.1840 -0.1358 H 0 0 0 0 0 0 0.8377 -6.7163 1.4921 C 0 0 0 0 0 0 1.5498 -9.1308 0.6190 C 0 0 1 0 0 0 0.6877 -9.1808 -0.0489 H 0 0 0 0 0 0 2.7265 -9.7831 -0.1676 C 0 0 0 0 0 0 2.5341 -11.2659 -0.4972 C 0 0 0 0 0 0 1.7089 -11.9113 0.1519 O 0 0 0 0 0 0 3.3301 -11.8056 -1.4314 N 0 0 0 0 0 0 3.5793 -13.1896 -1.2514 O 0 0 0 0 0 0 2.0466 -9.7055 3.0542 C 0 0 0 0 0 0 -0.2487 -10.0198 2.1595 C 0 0 0 0 0 0 1.2429 4.8628 4.5835 H 0 0 0 0 0 0 0.5449 5.0947 6.1905 H 0 0 0 0 0 0 1.6277 3.7344 5.8915 H 0 0 0 0 0 0 0.8288 1.7469 4.5668 H 0 0 0 0 0 0 -3.7315 0.3172 3.6229 H 0 0 0 0 0 0 -5.9108 1.4493 3.7895 H 0 0 0 0 0 0 -6.0398 3.8044 4.5795 H 0 0 0 0 0 0 -3.9550 5.0144 5.2020 H 0 0 0 0 0 0 -1.7018 -0.6696 4.4300 H 0 0 0 0 0 0 -1.5359 -0.1004 2.7609 H 0 0 0 0 0 0 -1.4929 -2.4383 2.9190 H 0 0 0 0 0 0 -0.8113 -4.6659 2.2251 H 0 0 0 0 0 0 3.3343 -3.6369 2.9582 H 0 0 0 0 0 0 2.6301 -1.3823 3.6636 H 0 0 0 0 0 0 0.2726 -7.1856 2.2912 H 0 0 0 0 0 0 0.1537 -6.2721 0.7685 H 0 0 0 0 0 0 2.8831 -9.2435 -1.1029 H 0 0 0 0 0 0 3.6555 -9.6855 0.3961 H 0 0 0 0 0 0 4.1433 -11.3509 -1.8278 H 0 0 0 0 0 0 3.9542 -13.4806 -2.0712 H 0 0 0 0 0 0 1.8471 -8.7438 3.5285 H 0 0 0 0 0 0 1.8611 -10.4835 3.7960 H 0 0 0 0 0 0 3.1074 -9.7499 2.8033 H 0 0 0 0 0 0 -0.8171 -10.3080 1.2737 H 0 0 0 0 0 0 -0.4193 -10.7967 2.9066 H 0 0 0 0 0 0 -0.6696 -9.0961 2.5508 H 0 0 0 0 0 0 1.1997 -9.9172 1.8537 N 0 3 0 0 0 0 1.4129 -10.8678 1.5435 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 27 1 0 0 0 26 28 1 0 0 0 26 61 1 0 0 0 28 29 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 31 53 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 33 61 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03818609 > 23_R_22_26_25_24 > 26_R_61_23_28_27 > 16.88 > 7.70751e-05 > 1 > 23_R_22_26_25_24 > 26_R_61_23_28_27 > 23_R_22_26_25_24 > 26_R_61_23_28_27 > ZINC03818609-431 $$$$ ZINC03818662 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.2987 9.3378 0.5047 C 0 0 0 0 0 0 4.5780 7.9563 0.4830 C 0 0 0 0 0 0 3.6446 7.0431 -0.0574 C 0 0 0 0 0 0 2.4327 7.5387 -0.5966 C 0 0 0 0 0 0 2.1546 8.9206 -0.5737 C 0 0 0 0 0 0 3.0858 9.8228 -0.0227 C 0 0 0 0 0 0 2.8018 11.2480 -0.0110 C 0 0 0 0 0 0 2.5686 12.4469 -0.0224 C 0 0 0 0 0 0 2.2980 13.8743 -0.0607 C 0 0 0 0 0 0 2.8754 14.6756 -1.0642 C 0 0 0 0 0 0 2.6116 16.0586 -1.1057 C 0 0 0 0 0 0 1.7739 16.6602 -0.1410 C 0 0 0 0 0 0 1.1877 15.8464 0.8604 C 0 0 0 0 0 0 1.4531 14.4630 0.8997 C 0 0 0 0 0 0 1.5438 18.0600 -0.2649 N 0 0 0 0 0 0 1.0676 18.9216 0.6512 C 0 0 0 0 0 0 0.7508 18.6338 1.8031 O 0 0 0 0 0 0 0.9242 20.3807 0.2386 C 0 0 0 0 0 0 0.2398 22.5944 1.1405 C 0 0 0 0 0 0 1.4484 23.4170 1.5222 C 0 0 0 0 0 0 0.2153 23.4229 2.4032 C 0 0 0 0 0 0 3.9691 5.5787 -0.0945 C 0 0 0 0 0 0 5.1225 5.1512 -0.0432 O 0 0 0 0 0 0 2.9392 4.7309 -0.0452 N 0 0 0 0 0 0 2.9950 3.2983 -0.3521 C 0 0 1 0 0 0 3.6569 3.1772 -1.2133 H 0 0 0 0 0 0 3.5365 2.4310 0.8240 C 0 0 0 0 0 0 4.9961 2.4903 2.3018 H 0 0 0 0 0 0 5.1118 3.6928 1.1550 H 0 0 0 0 0 0 1.5844 2.8867 -0.7805 C 0 0 0 0 0 0 0.6435 3.3270 -0.1233 O 0 0 0 0 0 0 1.4434 2.0192 -1.7952 N 0 0 0 0 0 0 0.3590 1.1206 -1.6320 O 0 0 0 0 0 0 5.0219 10.0267 0.9190 H 0 0 0 0 0 0 5.5211 7.6048 0.8776 H 0 0 0 0 0 0 1.7063 6.8769 -1.0457 H 0 0 0 0 0 0 1.2272 9.2901 -0.9895 H 0 0 0 0 0 0 3.5220 14.2290 -1.8067 H 0 0 0 0 0 0 3.0688 16.6458 -1.8889 H 0 0 0 0 0 0 0.5220 16.2487 1.6085 H 0 0 0 0 0 0 1.0013 13.8527 1.6689 H 0 0 0 0 0 0 1.8222 18.4448 -1.1559 H 0 0 0 0 0 0 1.8972 20.7761 -0.0573 H 0 0 0 0 0 0 0.2481 20.4608 -0.6141 H 0 0 0 0 0 0 -0.3852 22.8788 0.2946 H 0 0 0 0 0 0 2.3354 22.9150 1.9065 H 0 0 0 0 0 0 1.6469 24.3220 0.9487 H 0 0 0 0 0 0 -0.3848 24.3326 2.4013 H 0 0 0 0 0 0 0.2899 22.9267 3.3701 H 0 0 0 0 0 0 2.0003 5.1173 -0.0045 H 0 0 0 0 0 0 2.7117 2.0621 1.4387 H 0 0 0 0 0 0 4.0279 1.5450 0.4184 H 0 0 0 0 0 0 2.2042 1.5537 -2.2718 H 0 0 0 0 0 0 0.1861 0.7791 -2.4992 H 0 0 0 0 0 0 0.3929 21.1460 1.3851 N 0 3 0 0 0 0 1.0069 20.9646 2.1686 H 0 0 0 0 0 0 -0.4935 20.7255 1.6327 H 0 0 0 0 0 0 4.4759 3.1352 1.7251 N 0 3 0 0 0 0 3.9600 3.7774 2.3092 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 22 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 3 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 55 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 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 26 1 0 0 0 25 27 1 0 0 0 25 30 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 58 1 0 0 0 28 58 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 53 1 0 0 0 33 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 55 1 58 1 M END > ZINC03818662 > 25_S_24_30_27_26 > 16.3949 > 0.000122577 > 1 > 25_S_24_30_27_26 > 25_S_24_30_27_26 > ZINC03818662-432 $$$$ ZINC03818733 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8609 2.5290 -5.8435 C 0 0 0 0 0 0 -3.2684 2.2324 -4.0956 S 0 0 0 0 0 0 -4.5837 1.5857 -4.0404 O 0 0 0 0 0 0 -3.0009 3.4655 -3.3452 O 0 0 0 0 0 0 -2.1215 1.0707 -3.6026 N 0 0 2 0 0 0 -0.7262 1.4717 -3.4843 C 0 0 1 0 0 0 -0.6570 2.5588 -3.4202 H 0 0 0 0 0 0 -0.1282 0.8464 -2.2112 C 0 0 0 0 0 0 -0.7027 1.4479 -0.9169 C 0 0 0 0 0 0 -0.1116 0.8060 0.3467 C 0 0 0 0 0 0 -0.6413 1.4548 1.6346 C 0 0 0 0 0 0 -0.1030 0.7737 2.9056 C 0 0 0 0 0 0 -0.5794 1.4687 4.1826 C 0 0 0 0 0 0 -0.3890 2.6746 4.3278 O 0 0 0 0 0 0 -1.1452 0.6912 5.1182 N 0 0 0 0 0 0 -0.9673 1.1378 6.4539 O 0 0 0 0 0 0 -0.0086 1.0204 -4.7145 C 0 0 0 0 0 0 -0.4318 0.0065 -5.4726 N 0 0 0 0 0 0 1.5661 2.3968 -4.6733 H 0 0 0 0 0 0 0.5236 -0.0376 -6.4753 C 0 0 0 0 0 0 0.6394 -0.8963 -7.5894 C 0 0 0 0 0 0 1.7100 -0.7529 -8.4964 C 0 0 0 0 0 0 2.6832 0.2519 -8.3043 C 0 0 0 0 0 0 3.7517 0.3917 -9.2138 C 0 0 0 0 0 0 4.7200 1.3958 -9.0173 C 0 0 0 0 0 0 4.6243 2.2633 -7.9117 C 0 0 0 0 0 0 3.5598 2.1295 -6.9990 C 0 0 0 0 0 0 2.5880 1.1253 -7.1925 C 0 0 0 0 0 0 1.5141 0.9717 -6.2943 C 0 0 0 0 0 0 1.1162 1.6222 -5.1366 N 0 0 0 0 0 0 -2.8938 1.5865 -6.3871 H 0 0 0 0 0 0 -3.6055 3.2104 -6.2508 H 0 0 0 0 0 0 -1.8746 2.9776 -5.9236 H 0 0 0 0 0 0 -2.1624 0.2699 -4.2374 H 0 0 0 0 0 0 0.9516 1.0001 -2.2130 H 0 0 0 0 0 0 -0.2783 -0.2343 -2.2260 H 0 0 0 0 0 0 -1.7875 1.3280 -0.9080 H 0 0 0 0 0 0 -0.5184 2.5230 -0.9036 H 0 0 0 0 0 0 -0.3440 -0.2600 0.3508 H 0 0 0 0 0 0 0.9762 0.8861 0.3244 H 0 0 0 0 0 0 -0.3721 2.5129 1.6427 H 0 0 0 0 0 0 -1.7320 1.4207 1.6406 H 0 0 0 0 0 0 -0.3947 -0.2768 2.9165 H 0 0 0 0 0 0 0.9871 0.7979 2.9056 H 0 0 0 0 0 0 -1.1116 -0.3166 5.0763 H 0 0 0 0 0 0 -1.6149 0.6624 6.9509 H 0 0 0 0 0 0 -0.0997 -1.6680 -7.7439 H 0 0 0 0 0 0 1.7792 -1.4213 -9.3418 H 0 0 0 0 0 0 3.8341 -0.2689 -10.0647 H 0 0 0 0 0 0 5.5375 1.5001 -9.7161 H 0 0 0 0 0 0 5.3690 3.0321 -7.7640 H 0 0 0 0 0 0 3.4972 2.7999 -6.1554 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 12 44 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 46 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 20 29 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 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 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 M END > ZINC03818733 > 6_S_5_17_8_7 > -69.0345 > 9.91308e-05 > 1 > 5_S_2_6_34 > 6_S_5_17_8_7 > 5_S_2_6_34 > 6_S_5_17_8_7 > ZINC03818733-433 $$$$ ZINC03818733 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8609 2.5290 -5.8435 C 0 0 0 0 0 0 -3.2684 2.2324 -4.0956 S 0 0 0 0 0 0 -4.5837 1.5857 -4.0404 O 0 0 0 0 0 0 -3.0009 3.4655 -3.3452 O 0 0 0 0 0 0 -2.1215 1.0707 -3.6026 N 0 0 2 0 0 0 -0.7262 1.4717 -3.4843 C 0 0 1 0 0 0 -0.6570 2.5588 -3.4202 H 0 0 0 0 0 0 -0.1282 0.8464 -2.2112 C 0 0 0 0 0 0 -0.7027 1.4479 -0.9169 C 0 0 0 0 0 0 -0.1116 0.8060 0.3467 C 0 0 0 0 0 0 -0.6413 1.4548 1.6346 C 0 0 0 0 0 0 -0.1030 0.7737 2.9056 C 0 0 0 0 0 0 -0.5794 1.4687 4.1826 C 0 0 0 0 0 0 -0.3890 2.6746 4.3278 O 0 0 0 0 0 0 -1.1452 0.6912 5.1182 N 0 0 0 0 0 0 -0.9673 1.1378 6.4539 O 0 0 0 0 0 0 -0.0086 1.0204 -4.7145 C 0 0 0 0 0 0 -0.4318 0.0065 -5.4726 N 0 0 0 0 0 0 1.5661 2.3968 -4.6733 H 0 0 0 0 0 0 0.5236 -0.0376 -6.4753 C 0 0 0 0 0 0 0.6394 -0.8963 -7.5894 C 0 0 0 0 0 0 1.7100 -0.7529 -8.4964 C 0 0 0 0 0 0 2.6832 0.2519 -8.3043 C 0 0 0 0 0 0 3.7517 0.3917 -9.2138 C 0 0 0 0 0 0 4.7200 1.3958 -9.0173 C 0 0 0 0 0 0 4.6243 2.2633 -7.9117 C 0 0 0 0 0 0 3.5598 2.1295 -6.9990 C 0 0 0 0 0 0 2.5880 1.1253 -7.1925 C 0 0 0 0 0 0 1.5141 0.9717 -6.2943 C 0 0 0 0 0 0 1.1162 1.6222 -5.1366 N 0 0 0 0 0 0 -2.8938 1.5865 -6.3871 H 0 0 0 0 0 0 -3.6055 3.2104 -6.2508 H 0 0 0 0 0 0 -1.8746 2.9776 -5.9236 H 0 0 0 0 0 0 -2.1624 0.2699 -4.2374 H 0 0 0 0 0 0 0.9516 1.0001 -2.2130 H 0 0 0 0 0 0 -0.2783 -0.2343 -2.2260 H 0 0 0 0 0 0 -1.7875 1.3280 -0.9080 H 0 0 0 0 0 0 -0.5184 2.5230 -0.9036 H 0 0 0 0 0 0 -0.3440 -0.2600 0.3508 H 0 0 0 0 0 0 0.9762 0.8861 0.3244 H 0 0 0 0 0 0 -0.3721 2.5129 1.6427 H 0 0 0 0 0 0 -1.7320 1.4207 1.6406 H 0 0 0 0 0 0 -0.3947 -0.2768 2.9165 H 0 0 0 0 0 0 0.9871 0.7979 2.9056 H 0 0 0 0 0 0 -1.1116 -0.3166 5.0763 H 0 0 0 0 0 0 -1.6149 0.6624 6.9509 H 0 0 0 0 0 0 -0.0997 -1.6680 -7.7439 H 0 0 0 0 0 0 1.7792 -1.4213 -9.3418 H 0 0 0 0 0 0 3.8341 -0.2689 -10.0647 H 0 0 0 0 0 0 5.5375 1.5001 -9.7161 H 0 0 0 0 0 0 5.3690 3.0321 -7.7640 H 0 0 0 0 0 0 3.4972 2.7999 -6.1554 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 12 44 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 46 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 20 29 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 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 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 M END > ZINC03818733 > 6_S_5_17_8_7 > -69.0345 > 9.91308e-05 > 1 > 5_S_2_6_34 > 6_S_5_17_8_7 > 5_S_2_6_34 > 6_S_5_17_8_7 > ZINC03818733-434 $$$$ ZINC03818733 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.6877 0.6575 -4.5153 C 0 0 0 0 0 0 -3.3191 1.8472 -4.4267 S 0 0 0 0 0 0 -3.5997 2.8583 -3.4062 O 0 0 0 0 0 0 -2.9360 2.2437 -5.7893 O 0 0 0 0 0 0 -2.0078 0.9266 -3.8358 N 0 0 1 0 0 0 -0.7258 1.6226 -3.7027 C 0 0 1 0 0 0 -0.9136 2.6966 -3.6184 H 0 0 0 0 0 0 -0.0109 1.1561 -2.4161 C 0 0 0 0 0 0 -0.8011 1.4810 -1.1354 C 0 0 0 0 0 0 -0.0549 1.0860 0.1483 C 0 0 0 0 0 0 -0.9070 1.3423 1.4005 C 0 0 0 0 0 0 -0.1975 0.9628 2.7161 C 0 0 0 0 0 0 -1.0774 1.1884 3.9514 C 0 0 0 0 0 0 -2.2983 1.2732 3.8299 O 0 0 0 0 0 0 -0.4425 1.3266 5.1252 N 0 0 0 0 0 0 -1.1134 2.1472 6.0691 O 0 0 0 0 0 0 0.1009 1.4630 -4.9477 C 0 0 0 0 0 0 -0.3464 1.6939 -6.1871 N 0 0 0 0 0 0 -1.3153 1.9808 -6.3634 H 0 0 0 0 0 0 0.6536 1.4582 -7.1227 C 0 0 0 0 0 0 0.6731 1.5567 -8.5131 C 0 0 0 0 0 0 1.8826 1.2339 -9.1713 C 0 0 0 0 0 0 3.0362 0.8247 -8.4657 C 0 0 0 0 0 0 4.2236 0.5110 -9.1577 C 0 0 0 0 0 0 5.3687 0.1035 -8.4459 C 0 0 0 0 0 0 5.3347 0.0069 -7.0411 C 0 0 0 0 0 0 4.1539 0.3178 -6.3388 C 0 0 0 0 0 0 3.0016 0.7278 -7.0509 C 0 0 0 0 0 0 1.7705 1.0571 -6.3830 C 0 0 0 0 0 0 -4.9421 0.3042 -3.5174 H 0 0 0 0 0 0 -5.5561 1.1701 -4.9301 H 0 0 0 0 0 0 -4.4240 -0.1757 -5.1637 H 0 0 0 0 0 0 -2.2722 0.5026 -2.9461 H 0 0 0 0 0 0 0.9569 1.6546 -2.3417 H 0 0 0 0 0 0 0.1936 0.0849 -2.4619 H 0 0 0 0 0 0 -1.7650 0.9710 -1.1488 H 0 0 0 0 0 0 -1.0280 2.5485 -1.1034 H 0 0 0 0 0 0 0.2149 0.0295 0.1098 H 0 0 0 0 0 0 0.8793 1.6449 0.2220 H 0 0 0 0 0 0 -1.1959 2.3943 1.4416 H 0 0 0 0 0 0 -1.8389 0.7792 1.3197 H 0 0 0 0 0 0 0.0881 -0.0892 2.6965 H 0 0 0 0 0 0 0.7196 1.5433 2.8200 H 0 0 0 0 0 0 0.5561 1.4544 5.1978 H 0 0 0 0 0 0 -0.7048 1.9448 6.8971 H 0 0 0 0 0 0 -0.1937 1.8671 -9.0801 H 0 0 0 0 0 0 1.9201 1.3045 -10.2502 H 0 0 0 0 0 0 4.2666 0.5800 -10.2360 H 0 0 0 0 0 0 6.2775 -0.1360 -8.9810 H 0 0 0 0 0 0 6.2202 -0.3069 -6.5054 H 0 0 0 0 0 0 4.1497 0.2374 -5.2625 H 0 0 0 0 0 0 1.3796 1.0740 -5.0467 N 0 3 0 0 0 0 1.9629 0.8263 -4.2580 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 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 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 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 52 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 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 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 29 1 0 0 0 29 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03818733 > 6_S_5_17_8_7 > -42.2555 > 0.00012416 > 1 > 5_R_2_6_33 > 6_S_5_17_8_7 > 5_R_2_6_33 > 6_S_5_17_8_7 > ZINC03818733-435 $$$$ ZINC03818898 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.4417 7.3047 -6.8017 C 0 0 0 0 0 0 -7.5734 8.6986 -6.9434 C 0 0 0 0 0 0 -6.5328 9.5532 -6.5366 C 0 0 0 0 0 0 -5.3520 9.0133 -5.9908 C 0 0 0 0 0 0 -5.2189 7.6189 -5.8421 C 0 0 0 0 0 0 -6.2667 6.7601 -6.2396 C 0 0 0 0 0 0 -6.1411 5.2615 -6.0417 C 0 0 0 0 0 0 -6.3328 4.8375 -4.5702 C 0 0 2 0 0 0 -5.5579 5.2759 -3.9405 H 0 0 0 0 0 0 -6.3340 3.3088 -4.4320 C 0 0 0 0 0 0 -7.4455 2.7856 -4.3443 O 0 0 0 0 0 0 -5.1773 2.6020 -4.4001 N 0 0 0 0 0 0 -5.1672 1.1475 -4.1832 C 0 0 0 0 0 0 -4.4461 0.8200 -2.8605 C 0 0 0 0 0 0 -2.9959 1.3853 -2.7654 C 0 0 0 0 0 0 -3.0495 2.8891 -3.1646 C 0 0 0 0 0 0 -3.8212 3.1668 -4.4710 C 0 0 0 0 0 0 -2.0886 0.6231 -3.7956 C 0 0 0 0 0 0 -1.8311 -0.8317 -3.5077 C 0 0 0 0 0 0 -2.5388 -1.9376 -3.9280 C 0 0 0 0 0 0 -1.8730 -3.0302 -3.3929 N 0 0 0 0 0 0 -2.1138 -4.0054 -3.5014 H 0 0 0 0 0 0 -0.8287 -2.5644 -2.7048 C 0 0 0 0 0 0 -0.7429 -1.2416 -2.7359 N 0 0 0 0 0 0 -2.4271 1.2216 -1.2992 C 0 0 0 0 0 0 -0.9828 1.7705 -1.1311 C 0 0 0 0 0 0 -0.3997 1.4662 0.2569 C 0 0 0 0 0 0 -1.2858 2.0385 1.3683 C 0 0 0 0 0 0 -2.7169 1.5059 1.2380 C 0 0 0 0 0 0 -3.3066 1.7995 -0.1521 C 0 0 0 0 0 0 -6.6852 10.8986 -6.6768 O 0 0 0 0 0 0 -8.2484 6.6709 -7.1434 H 0 0 0 0 0 0 -8.4701 9.1199 -7.3776 H 0 0 0 0 0 0 -4.5429 9.6623 -5.6858 H 0 0 0 0 0 0 -4.3011 7.2243 -5.4287 H 0 0 0 0 0 0 -5.1609 4.9519 -6.4086 H 0 0 0 0 0 0 -6.8613 4.7521 -6.6862 H 0 0 0 0 0 0 -4.6857 0.6565 -5.0286 H 0 0 0 0 0 0 -6.1705 0.7187 -4.1486 H 0 0 0 0 0 0 -4.4474 -0.2569 -2.6879 H 0 0 0 0 0 0 -5.0766 1.2359 -2.0793 H 0 0 0 0 0 0 -3.5158 3.4699 -2.3708 H 0 0 0 0 0 0 -2.0384 3.2863 -3.2633 H 0 0 0 0 0 0 -3.3034 2.7168 -5.3189 H 0 0 0 0 0 0 -3.7910 4.2349 -4.6731 H 0 0 0 0 0 0 -2.4940 0.6960 -4.8013 H 0 0 0 0 0 0 -1.1288 1.1315 -3.8816 H 0 0 0 0 0 0 -3.4239 -2.0334 -4.5400 H 0 0 0 0 0 0 -0.1243 -3.1949 -2.1806 H 0 0 0 0 0 0 -2.3779 0.1500 -1.1005 H 0 0 0 0 0 0 -0.9615 2.8481 -1.2903 H 0 0 0 0 0 0 -0.3073 1.3372 -1.8666 H 0 0 0 0 0 0 -0.3002 0.3864 0.3803 H 0 0 0 0 0 0 0.6079 1.8763 0.3356 H 0 0 0 0 0 0 -0.8758 1.7746 2.3442 H 0 0 0 0 0 0 -1.2872 3.1280 1.3174 H 0 0 0 0 0 0 -3.3466 1.9455 2.0124 H 0 0 0 0 0 0 -2.7206 0.4293 1.4162 H 0 0 0 0 0 0 -3.4259 2.8765 -0.2581 H 0 0 0 0 0 0 -4.3045 1.3679 -0.1549 H 0 0 0 0 0 0 -7.7754 6.2985 -4.3595 H 0 0 0 0 0 0 -8.3319 4.7239 -4.4602 H 0 0 0 0 0 0 -5.9084 11.4136 -6.5152 H 0 0 0 0 0 0 -7.6288 5.3416 -4.0707 N 0 3 0 0 0 0 -7.6681 5.2455 -3.0674 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 31 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 1 0 0 0 8 10 1 0 0 0 8 64 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 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 18 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 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 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 25 30 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 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 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 63 1 0 0 0 61 64 1 0 0 0 62 64 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03818898 > 8_R_64_10_7_9 > 19.9714 > 6.29967e-05 > 1 > 8_R_64_10_7_9 > 8_R_64_10_7_9 > ZINC03818898-436 $$$$ ZINC03818898 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -7.2385 7.3291 -7.0692 C 0 0 0 0 0 0 -7.3579 8.7175 -7.2757 C 0 0 0 0 0 0 -6.4461 9.6007 -6.6658 C 0 0 0 0 0 0 -5.4103 9.0946 -5.8602 C 0 0 0 0 0 0 -5.2837 7.7080 -5.6569 C 0 0 0 0 0 0 -6.2050 6.8194 -6.2522 C 0 0 0 0 0 0 -6.0942 5.3282 -5.9968 C 0 0 0 0 0 0 -6.3897 4.9480 -4.5298 C 0 0 2 0 0 0 -5.6611 5.4060 -3.8603 H 0 0 0 0 0 0 -6.3903 3.4213 -4.3422 C 0 0 0 0 0 0 -7.5009 2.8960 -4.2764 O 0 0 0 0 0 0 -5.2361 2.7076 -4.2561 N 0 0 0 0 0 0 -5.2457 1.2458 -4.0752 C 0 0 0 0 0 0 -4.4940 0.8505 -2.7869 C 0 0 0 0 0 0 -3.0302 1.3789 -2.7034 C 0 0 0 0 0 0 -3.0757 2.8998 -3.0353 C 0 0 0 0 0 0 -3.8724 3.2583 -4.3089 C 0 0 0 0 0 0 -2.1538 0.6421 -3.7797 C 0 0 0 0 0 0 -1.8762 -0.8168 -3.5124 C 0 0 0 0 0 0 -2.5683 -1.9520 -3.8673 C 0 0 0 0 0 0 -1.8638 -3.0254 -3.3811 N 0 0 0 0 0 0 -2.1280 -4.0024 -3.4892 H 0 0 0 0 0 0 -0.7659 -2.6027 -2.7453 C 0 0 0 0 0 0 -2.4288 1.1479 -1.2595 C 0 0 0 0 0 0 -0.9812 1.6933 -1.1006 C 0 0 0 0 0 0 -0.3582 1.3037 0.2486 C 0 0 0 0 0 0 -1.2125 1.8169 1.4128 C 0 0 0 0 0 0 -2.6542 1.3099 1.2922 C 0 0 0 0 0 0 -3.2754 1.6775 -0.0667 C 0 0 0 0 0 0 -6.5510 10.9461 -6.8419 O 0 0 0 0 0 0 -7.9431 6.6709 -7.5590 H 0 0 0 0 0 0 -8.1490 9.0985 -7.9070 H 0 0 0 0 0 0 -4.7060 9.7795 -5.4074 H 0 0 0 0 0 0 -4.4668 7.3486 -5.0475 H 0 0 0 0 0 0 -5.0895 5.0149 -6.2847 H 0 0 0 0 0 0 -6.7666 4.7955 -6.6734 H 0 0 0 0 0 0 -4.8086 0.7745 -4.9549 H 0 0 0 0 0 0 -6.2570 0.8375 -4.0184 H 0 0 0 0 0 0 -4.5241 -0.2308 -2.6510 H 0 0 0 0 0 0 -5.0958 1.2567 -1.9772 H 0 0 0 0 0 0 -3.5219 3.4473 -2.2058 H 0 0 0 0 0 0 -2.0648 3.2979 -3.1339 H 0 0 0 0 0 0 -3.3731 2.8589 -5.1927 H 0 0 0 0 0 0 -3.8397 4.3384 -4.4369 H 0 0 0 0 0 0 -2.6052 0.7117 -4.7678 H 0 0 0 0 0 0 -1.1983 1.1531 -3.8993 H 0 0 0 0 0 0 -3.4931 -2.0723 -4.4225 H 0 0 0 0 0 0 -0.0213 -3.2202 -2.2636 H 0 0 0 0 0 0 -2.3894 0.0708 -1.0977 H 0 0 0 0 0 0 -0.9821 2.7819 -1.1718 H 0 0 0 0 0 0 -0.3191 1.3456 -1.8892 H 0 0 0 0 0 0 -0.2549 0.2204 0.3202 H 0 0 0 0 0 0 0.6495 1.7153 0.3289 H 0 0 0 0 0 0 -0.7824 1.4973 2.3636 H 0 0 0 0 0 0 -1.2044 2.9080 1.4268 H 0 0 0 0 0 0 -3.2570 1.7255 2.1014 H 0 0 0 0 0 0 -2.6736 0.2275 1.4277 H 0 0 0 0 0 0 -3.3867 2.7603 -0.1153 H 0 0 0 0 0 0 -4.2796 1.2593 -0.0630 H 0 0 0 0 0 0 -7.8278 6.4287 -4.4516 H 0 0 0 0 0 0 -8.4046 4.8686 -4.5821 H 0 0 0 0 0 0 -7.1775 11.2281 -7.4928 H 0 0 0 0 0 0 -7.7187 5.4718 -4.1436 N 0 3 0 0 0 0 -7.8460 5.3934 -3.1459 H 0 0 0 0 0 0 -0.7691 -1.2658 -2.8272 N 0 3 0 0 0 0 -0.0498 -0.6709 -2.4253 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 30 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 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 8 63 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 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 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 2 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 65 2 0 0 0 24 29 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 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 62 1 0 0 0 60 63 1 0 0 0 61 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 > ZINC03818898 > 8_R_63_10_7_9 > 105.576 > 0.000102923 > 1 > 8_R_63_10_7_9 > 8_R_63_10_7_9 > ZINC03818898-437 $$$$ ZINC03818898 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -7.2385 7.3291 -7.0692 C 0 0 0 0 0 0 -7.3579 8.7175 -7.2757 C 0 0 0 0 0 0 -6.4461 9.6007 -6.6658 C 0 0 0 0 0 0 -5.4103 9.0946 -5.8602 C 0 0 0 0 0 0 -5.2837 7.7080 -5.6569 C 0 0 0 0 0 0 -6.2050 6.8194 -6.2522 C 0 0 0 0 0 0 -6.0942 5.3282 -5.9968 C 0 0 0 0 0 0 -6.3897 4.9480 -4.5298 C 0 0 2 0 0 0 -5.6611 5.4060 -3.8603 H 0 0 0 0 0 0 -6.3903 3.4213 -4.3422 C 0 0 0 0 0 0 -7.5009 2.8960 -4.2764 O 0 0 0 0 0 0 -5.2361 2.7076 -4.2561 N 0 0 0 0 0 0 -5.2457 1.2458 -4.0752 C 0 0 0 0 0 0 -4.4940 0.8505 -2.7869 C 0 0 0 0 0 0 -3.0302 1.3789 -2.7034 C 0 0 0 0 0 0 -3.0757 2.8998 -3.0353 C 0 0 0 0 0 0 -3.8724 3.2583 -4.3089 C 0 0 0 0 0 0 -2.1538 0.6421 -3.7797 C 0 0 0 0 0 0 -1.8762 -0.8168 -3.5124 C 0 0 0 0 0 0 -2.5683 -1.9520 -3.8673 C 0 0 0 0 0 0 -1.8638 -3.0254 -3.3811 N 0 0 0 0 0 0 -2.1280 -4.0024 -3.4892 H 0 0 0 0 0 0 -0.7659 -2.6027 -2.7453 C 0 0 0 0 0 0 -2.4288 1.1479 -1.2595 C 0 0 0 0 0 0 -0.9812 1.6933 -1.1006 C 0 0 0 0 0 0 -0.3582 1.3037 0.2486 C 0 0 0 0 0 0 -1.2125 1.8169 1.4128 C 0 0 0 0 0 0 -2.6542 1.3099 1.2922 C 0 0 0 0 0 0 -3.2754 1.6775 -0.0667 C 0 0 0 0 0 0 -6.5510 10.9461 -6.8419 O 0 0 0 0 0 0 -7.9431 6.6709 -7.5590 H 0 0 0 0 0 0 -8.1490 9.0985 -7.9070 H 0 0 0 0 0 0 -4.7060 9.7795 -5.4074 H 0 0 0 0 0 0 -4.4668 7.3486 -5.0475 H 0 0 0 0 0 0 -5.0895 5.0149 -6.2847 H 0 0 0 0 0 0 -6.7666 4.7955 -6.6734 H 0 0 0 0 0 0 -4.8086 0.7745 -4.9549 H 0 0 0 0 0 0 -6.2570 0.8375 -4.0184 H 0 0 0 0 0 0 -4.5241 -0.2308 -2.6510 H 0 0 0 0 0 0 -5.0958 1.2567 -1.9772 H 0 0 0 0 0 0 -3.5219 3.4473 -2.2058 H 0 0 0 0 0 0 -2.0648 3.2979 -3.1339 H 0 0 0 0 0 0 -3.3731 2.8589 -5.1927 H 0 0 0 0 0 0 -3.8397 4.3384 -4.4369 H 0 0 0 0 0 0 -2.6052 0.7117 -4.7678 H 0 0 0 0 0 0 -1.1983 1.1531 -3.8993 H 0 0 0 0 0 0 -3.4931 -2.0723 -4.4225 H 0 0 0 0 0 0 -0.0213 -3.2202 -2.2636 H 0 0 0 0 0 0 -2.3894 0.0708 -1.0977 H 0 0 0 0 0 0 -0.9821 2.7819 -1.1718 H 0 0 0 0 0 0 -0.3191 1.3456 -1.8892 H 0 0 0 0 0 0 -0.2549 0.2204 0.3202 H 0 0 0 0 0 0 0.6495 1.7153 0.3289 H 0 0 0 0 0 0 -0.7824 1.4973 2.3636 H 0 0 0 0 0 0 -1.2044 2.9080 1.4268 H 0 0 0 0 0 0 -3.2570 1.7255 2.1014 H 0 0 0 0 0 0 -2.6736 0.2275 1.4277 H 0 0 0 0 0 0 -3.3867 2.7603 -0.1153 H 0 0 0 0 0 0 -4.2796 1.2593 -0.0630 H 0 0 0 0 0 0 -7.8278 6.4287 -4.4516 H 0 0 0 0 0 0 -8.4046 4.8686 -4.5821 H 0 0 0 0 0 0 -7.1775 11.2281 -7.4928 H 0 0 0 0 0 0 -7.7187 5.4718 -4.1436 N 0 3 0 0 0 0 -7.8460 5.3934 -3.1459 H 0 0 0 0 0 0 -0.7691 -1.2658 -2.8272 N 0 3 0 0 0 0 -0.0498 -0.6709 -2.4253 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 30 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 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 8 63 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 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 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 2 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 65 2 0 0 0 24 29 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 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 62 1 0 0 0 60 63 1 0 0 0 61 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 > ZINC03818898 > 8_R_63_10_7_9 > 105.576 > 0.000102923 > 1 > 8_R_63_10_7_9 > 8_R_63_10_7_9 > ZINC03818898-438 $$$$ ZINC03818900 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.9222 3.7961 3.0510 C 0 0 0 0 0 0 -3.1515 2.7939 2.4326 C 0 0 0 0 0 0 -3.7810 1.6839 1.8393 C 0 0 0 0 0 0 -5.1888 1.5647 1.8722 C 0 0 0 0 0 0 -5.9579 2.5753 2.4891 C 0 0 0 0 0 0 -5.3254 3.6881 3.0761 C 0 0 0 0 0 0 -5.8772 0.3511 1.2678 C 0 0 0 0 0 0 -5.2810 -1.0036 1.7009 C 0 0 2 0 0 0 -4.2828 -1.1274 1.2889 H 0 0 0 0 0 0 -6.1927 -2.1628 1.2842 C 0 0 0 0 0 0 -6.9578 -2.5953 2.1509 O 0 0 0 0 0 0 -6.1654 -2.6632 0.0243 N 0 0 0 0 0 0 -5.3414 -2.1739 -1.0963 C 0 0 0 0 0 0 -4.7065 -3.3343 -1.9087 C 0 0 0 0 0 0 -4.5222 -4.6504 -1.0973 C 0 0 0 0 0 0 -5.9563 -5.0471 -0.6008 C 0 0 0 0 0 0 -6.9163 -3.8691 -0.3288 C 0 0 0 0 0 0 -3.5015 -4.3603 0.0632 C 0 0 0 0 0 0 -3.7575 -4.9882 1.4522 C 0 0 0 0 0 0 -2.6255 -4.7100 2.4597 C 0 0 0 0 0 0 -2.6273 -3.3189 3.0182 C 0 0 0 0 0 0 -2.7199 -1.7539 4.4200 N 0 0 0 0 0 0 -2.1602 -1.2841 3.3025 N 0 0 0 0 0 0 -2.1437 -2.2477 2.3744 N 0 0 0 0 0 0 -3.9978 -5.7983 -2.0377 C 0 0 0 0 0 0 -3.7805 -7.1430 -1.2991 C 0 0 0 0 0 0 -3.4173 -8.2819 -2.2646 C 0 0 0 0 0 0 -2.1662 -7.9335 -3.0813 C 0 0 0 0 0 0 -2.3588 -6.6099 -3.8328 C 0 0 0 0 0 0 -2.7318 -5.4654 -2.8748 C 0 0 0 0 0 0 -3.4350 4.6472 3.5055 H 0 0 0 0 0 0 -2.0731 2.8724 2.4165 H 0 0 0 0 0 0 -3.1602 0.9271 1.3773 H 0 0 0 0 0 0 -7.0366 2.5110 2.5189 H 0 0 0 0 0 0 -5.9152 4.4610 3.5481 H 0 0 0 0 0 0 -6.9394 0.3862 1.5186 H 0 0 0 0 0 0 -5.8266 0.4471 0.1823 H 0 0 0 0 0 0 -5.9632 -1.5648 -1.7537 H 0 0 0 0 0 0 -4.5361 -1.5176 -0.7736 H 0 0 0 0 0 0 -3.7556 -2.9788 -2.3052 H 0 0 0 0 0 0 -5.3323 -3.5404 -2.7788 H 0 0 0 0 0 0 -5.9149 -5.6943 0.2731 H 0 0 0 0 0 0 -6.4504 -5.6680 -1.3491 H 0 0 0 0 0 0 -7.6609 -4.1593 0.4148 H 0 0 0 0 0 0 -7.4881 -3.6510 -1.2322 H 0 0 0 0 0 0 -2.4985 -4.6441 -0.2483 H 0 0 0 0 0 0 -3.4059 -3.2894 0.2206 H 0 0 0 0 0 0 -4.6985 -4.6451 1.8805 H 0 0 0 0 0 0 -3.8462 -6.0678 1.3425 H 0 0 0 0 0 0 -2.7171 -5.4311 3.2727 H 0 0 0 0 0 0 -1.6646 -4.9423 1.9999 H 0 0 0 0 0 0 -4.7808 -5.9759 -2.7769 H 0 0 0 0 0 0 -2.9792 -7.0412 -0.5671 H 0 0 0 0 0 0 -4.6718 -7.4300 -0.7420 H 0 0 0 0 0 0 -4.2544 -8.4776 -2.9360 H 0 0 0 0 0 0 -3.2493 -9.2030 -1.7051 H 0 0 0 0 0 0 -1.9446 -8.7355 -3.7865 H 0 0 0 0 0 0 -1.3030 -7.8578 -2.4183 H 0 0 0 0 0 0 -3.1400 -6.7273 -4.5851 H 0 0 0 0 0 0 -1.4470 -6.3568 -4.3751 H 0 0 0 0 0 0 -2.8840 -4.5738 -3.4803 H 0 0 0 0 0 0 -1.8785 -5.2576 -2.2303 H 0 0 0 0 0 0 -4.9371 -0.1495 3.5499 H 0 0 0 0 0 0 -5.9529 -1.5033 3.5559 H 0 0 0 0 0 0 -3.1699 -2.9957 4.2003 N 0 5 0 0 0 0 -5.1398 -1.0549 3.1613 N 0 3 0 0 0 0 -4.3178 -1.6398 3.3900 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 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 8 66 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 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 18 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 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 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 50 1 0 0 0 20 51 1 0 0 0 21 24 2 0 0 0 21 65 1 0 0 0 22 23 2 0 0 0 22 65 1 0 0 0 23 24 1 0 0 0 25 30 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 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 61 1 0 0 0 30 62 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 > ZINC03818900 > 8_R_66_10_7_9 > -94.3183 > 9.58115e-05 > 1 > 8_R_66_10_7_9 > 8_R_66_10_7_9 > ZINC03818900-439 $$$$ ZINC03819224 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -9.4522 7.5899 -0.4714 C 0 0 0 0 0 0 -8.1601 6.9185 -0.8893 C 0 0 0 0 0 0 -7.0441 7.7031 -1.2389 C 0 0 0 0 0 0 -5.8450 7.0799 -1.6267 C 0 0 0 0 0 0 -5.7341 5.6794 -1.6746 C 0 0 0 0 0 0 -6.8609 4.8933 -1.3292 C 0 0 0 0 0 0 -8.0710 5.5127 -0.9351 C 0 0 0 0 0 0 -6.6821 3.4996 -1.4070 C 0 0 0 0 0 0 -5.5163 2.9548 -1.7852 N 0 0 0 0 0 0 -4.5104 3.7813 -2.0577 C 0 0 0 0 0 0 -4.5834 5.1052 -2.0468 N 0 0 0 0 0 0 -3.3635 3.1493 -2.4502 N 0 0 0 0 0 0 -2.0797 3.5470 -2.4678 C 0 0 0 0 0 0 -1.6380 4.5751 -1.9560 O 0 0 0 0 0 0 -1.1375 2.5321 -3.0527 C 0 0 0 0 0 0 -1.5109 1.7400 -4.1631 C 0 0 0 0 0 0 -0.6101 0.7996 -4.7000 C 0 0 0 0 0 0 0.6782 0.6379 -4.1545 C 0 0 0 0 0 0 1.0591 1.4450 -3.0545 C 0 0 0 0 0 0 0.1591 2.3854 -2.5153 C 0 0 0 0 0 0 1.4892 -0.3064 -4.7437 O 0 0 0 0 0 0 2.8163 -0.4465 -4.2573 C 0 0 0 0 0 0 -7.6859 2.6449 -1.1073 N 0 0 0 0 0 0 -7.6632 1.1906 -1.2052 C 0 0 1 0 0 0 -7.1527 0.9270 -2.1346 H 0 0 0 0 0 0 -6.8845 0.5642 -0.0255 C 0 0 0 0 0 0 -6.9069 -0.9697 -0.0795 C 0 0 0 0 0 0 -8.3455 -1.5038 -0.1120 C 0 0 0 0 0 0 -9.1326 -0.8986 -1.2857 C 0 0 0 0 0 0 -9.1053 0.6443 -1.2770 C 0 0 1 0 0 0 -9.5438 1.0001 -2.2104 H 0 0 0 0 0 0 -9.9026 1.1945 -0.1638 N 0 0 0 0 0 0 -11.2256 1.3945 -0.1221 C 0 0 0 0 0 0 -11.7805 1.8773 0.9870 N 0 0 0 0 0 0 -10.0997 7.7342 -1.3368 H 0 0 0 0 0 0 -9.9865 6.9909 0.2660 H 0 0 0 0 0 0 -9.2571 8.5671 -0.0272 H 0 0 0 0 0 0 -7.0987 8.7827 -1.2104 H 0 0 0 0 0 0 -4.9817 7.6731 -1.8912 H 0 0 0 0 0 0 -8.9338 4.9278 -0.6645 H 0 0 0 0 0 0 -3.4984 2.1992 -2.7434 H 0 0 0 0 0 0 -2.4798 1.8540 -4.6267 H 0 0 0 0 0 0 -0.9015 0.1988 -5.5494 H 0 0 0 0 0 0 2.0383 1.3663 -2.6073 H 0 0 0 0 0 0 0.4678 3.0010 -1.6813 H 0 0 0 0 0 0 3.3786 0.4829 -4.3584 H 0 0 0 0 0 0 2.8270 -0.7644 -3.2139 H 0 0 0 0 0 0 3.3341 -1.2091 -4.8388 H 0 0 0 0 0 0 -8.5818 3.0825 -0.9873 H 0 0 0 0 0 0 -5.8464 0.8999 -0.0400 H 0 0 0 0 0 0 -7.2912 0.9005 0.9284 H 0 0 0 0 0 0 -6.3751 -1.3799 0.7807 H 0 0 0 0 0 0 -6.3644 -1.3127 -0.9623 H 0 0 0 0 0 0 -8.8443 -1.2809 0.8320 H 0 0 0 0 0 0 -8.3315 -2.5918 -0.1970 H 0 0 0 0 0 0 -10.1589 -1.2669 -1.2637 H 0 0 0 0 0 0 -8.7073 -1.2589 -2.2244 H 0 0 0 0 0 0 -9.3371 1.3481 0.6617 H 0 0 0 0 0 0 -12.9989 1.2611 -1.1728 H 0 0 0 0 0 0 -11.2276 2.0769 1.8110 H 0 0 0 0 0 0 -12.7753 2.0383 1.0695 H 0 0 0 0 0 0 -11.9973 1.1249 -1.1741 N 0 3 0 0 0 0 -11.5916 0.7512 -2.0211 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 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 23 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 41 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 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 1 0 0 0 22 46 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 1 0 0 0 24 30 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 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 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 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 > ZINC03819224 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > -109.895 > 0.000108845 > 1 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > ZINC03819224-440 $$$$ ZINC03819377 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.0773 11.7976 -4.0222 C 0 0 0 0 0 0 4.7495 11.2057 -3.5366 C 0 0 0 0 0 0 4.9087 9.8056 -3.1674 N 0 0 0 0 0 0 3.9054 9.0319 -2.7388 C 0 0 0 0 0 0 2.7528 9.4320 -2.5958 O 0 0 0 0 0 0 4.2761 7.6246 -2.3718 C 0 0 0 0 0 0 3.6437 7.0064 -1.2729 C 0 0 0 0 0 0 3.9441 5.6750 -0.9348 C 0 0 0 0 0 0 4.8602 4.9365 -1.7092 C 0 0 0 0 0 0 5.5056 5.5504 -2.8034 C 0 0 0 0 0 0 5.2120 6.8885 -3.1347 C 0 0 0 0 0 0 5.0930 3.4710 -1.3942 C 0 0 0 0 0 0 4.3733 2.5412 -2.3921 C 0 0 1 0 0 0 4.8566 2.7327 -3.3522 H 0 0 0 0 0 0 4.5736 1.0329 -2.1535 C 0 0 0 0 0 0 4.8202 0.3722 -3.1578 O 0 0 0 0 0 0 4.5667 0.4538 -0.9231 N 0 0 0 0 0 0 5.5160 -0.6389 -0.6441 C 0 0 0 0 0 0 6.3219 -0.3167 0.6321 C 0 0 0 0 0 0 5.4097 -0.0397 1.8399 C 0 0 0 0 0 0 4.3190 0.9915 1.5027 C 0 0 0 0 0 0 3.6032 0.6007 0.1965 C 0 0 1 0 0 0 3.2131 -0.4033 0.3782 H 0 0 0 0 0 0 2.3784 1.4083 -0.1211 C 0 0 0 0 0 0 1.2994 0.8743 -0.7000 N 0 0 0 0 0 0 1.1384 -0.1166 -0.8505 H 0 0 0 0 0 0 0.3776 1.8868 -0.9115 C 0 0 0 0 0 0 0.9432 3.0375 -0.4068 C 0 0 0 0 0 0 2.2455 2.7254 0.0052 N 0 0 0 0 0 0 0.3559 4.3847 -0.2314 C 0 0 0 0 0 0 -0.6971 4.8153 -1.0654 C 0 0 0 0 0 0 -1.2393 6.1082 -0.9192 C 0 0 0 0 0 0 -0.7351 6.9756 0.0692 C 0 0 0 0 0 0 0.3037 6.5459 0.9171 C 0 0 0 0 0 0 0.8429 5.2526 0.7681 C 0 0 0 0 0 0 5.9520 12.8459 -4.2967 H 0 0 0 0 0 0 6.8426 11.7531 -3.2465 H 0 0 0 0 0 0 6.4520 11.2725 -4.9014 H 0 0 0 0 0 0 3.9924 11.2934 -4.3184 H 0 0 0 0 0 0 4.3808 11.7680 -2.6764 H 0 0 0 0 0 0 5.8335 9.4075 -3.1923 H 0 0 0 0 0 0 2.9252 7.5643 -0.6862 H 0 0 0 0 0 0 3.4595 5.2242 -0.0808 H 0 0 0 0 0 0 6.2210 5.0044 -3.4034 H 0 0 0 0 0 0 5.6955 7.3413 -3.9895 H 0 0 0 0 0 0 4.7796 3.2810 -0.3704 H 0 0 0 0 0 0 6.1668 3.2743 -1.4096 H 0 0 0 0 0 0 4.9759 -1.5800 -0.5274 H 0 0 0 0 0 0 6.2195 -0.8035 -1.4638 H 0 0 0 0 0 0 6.9984 -1.1414 0.8629 H 0 0 0 0 0 0 6.9577 0.5516 0.4518 H 0 0 0 0 0 0 4.9388 -0.9733 2.1523 H 0 0 0 0 0 0 6.0012 0.2994 2.6918 H 0 0 0 0 0 0 4.7536 1.9870 1.4285 H 0 0 0 0 0 0 3.5990 1.0378 2.3216 H 0 0 0 0 0 0 -0.6158 1.6907 -1.3023 H 0 0 0 0 0 0 -1.0905 4.1566 -1.8240 H 0 0 0 0 0 0 -2.0434 6.4366 -1.5629 H 0 0 0 0 0 0 -1.1503 7.9686 0.1821 H 0 0 0 0 0 0 0.6834 7.2069 1.6836 H 0 0 0 0 0 0 1.6321 4.9205 1.4262 H 0 0 0 0 0 0 2.4670 2.8069 -1.7370 H 0 0 0 0 0 0 2.9180 3.8734 -2.9117 H 0 0 0 0 0 0 2.9694 2.9062 -2.6326 N 0 3 0 0 0 0 2.5586 2.2943 -3.3191 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 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 64 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 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 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 56 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 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 60 1 0 0 0 35 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 > ZINC03819377 > 13_S_64_15_12_14 > 22_S_17_24_21_23 > -17.445 > 6.02093e-05 > 1 > 13_S_64_15_12_14 > 22_S_17_24_21_23 > 13_S_64_15_12_14 > 22_S_17_24_21_23 > ZINC03819377-441 $$$$ ZINC03819377 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 9.6958 11.0660 -5.3045 C 0 0 0 0 0 0 8.1719 11.0128 -5.4608 C 0 0 0 0 0 0 7.6044 9.9332 -4.6632 N 0 0 0 0 0 0 6.2997 9.6405 -4.6376 C 0 0 0 0 0 0 5.4499 10.2600 -5.2704 O 0 0 0 0 0 0 5.8938 8.5158 -3.7296 C 0 0 0 0 0 0 4.6857 8.6120 -3.0080 C 0 0 0 0 0 0 4.2532 7.5515 -2.1915 C 0 0 0 0 0 0 5.0176 6.3683 -2.1103 C 0 0 0 0 0 0 6.2347 6.2702 -2.8183 C 0 0 0 0 0 0 6.6695 7.3393 -3.6264 C 0 0 0 0 0 0 4.5007 5.1883 -1.3115 C 0 0 0 0 0 0 3.8858 4.0936 -2.2137 C 0 0 1 0 0 0 4.6538 3.6499 -2.8476 H 0 0 0 0 0 0 3.1753 3.0034 -1.3759 C 0 0 0 0 0 0 1.9477 3.0745 -1.3598 O 0 0 0 0 0 0 3.8715 2.0445 -0.6948 N 0 0 0 0 0 0 5.3486 1.9497 -0.7275 C 0 0 0 0 0 0 5.9456 2.1717 0.6739 C 0 0 0 0 0 0 5.3740 1.1703 1.6826 C 0 0 0 0 0 0 3.8412 1.1687 1.6400 C 0 0 0 0 0 0 3.3172 0.9750 0.1991 C 0 0 1 0 0 0 3.7009 0.0189 -0.1634 H 0 0 0 0 0 0 1.8133 0.7901 0.1858 C 0 0 0 0 0 0 1.1192 -0.0762 -0.5739 N 0 0 0 0 0 0 1.5286 -0.7395 -1.2256 H 0 0 0 0 0 0 -0.2264 0.0236 -0.3097 C 0 0 0 0 0 0 -0.3447 0.9835 0.6603 C 0 0 0 0 0 0 -1.5668 1.4900 1.3075 C 0 0 0 0 0 0 -2.8120 1.4267 0.6405 C 0 0 0 0 0 0 -3.9838 1.9156 1.2497 C 0 0 0 0 0 0 -3.9265 2.4744 2.5387 C 0 0 0 0 0 0 -2.6965 2.5419 3.2168 C 0 0 0 0 0 0 -1.5256 2.0538 2.6047 C 0 0 0 0 0 0 10.1138 11.8764 -5.9034 H 0 0 0 0 0 0 9.9865 11.2443 -4.2686 H 0 0 0 0 0 0 10.1658 10.1398 -5.6367 H 0 0 0 0 0 0 7.9088 10.8701 -6.5108 H 0 0 0 0 0 0 7.7311 11.9631 -5.1527 H 0 0 0 0 0 0 8.2229 9.4133 -4.0625 H 0 0 0 0 0 0 4.0931 9.5154 -3.0850 H 0 0 0 0 0 0 3.3304 7.6688 -1.6397 H 0 0 0 0 0 0 6.8466 5.3803 -2.7599 H 0 0 0 0 0 0 7.5922 7.2471 -4.1839 H 0 0 0 0 0 0 3.7707 5.5457 -0.5817 H 0 0 0 0 0 0 5.3301 4.7947 -0.7231 H 0 0 0 0 0 0 5.6284 0.9538 -1.0782 H 0 0 0 0 0 0 5.8454 2.6230 -1.4214 H 0 0 0 0 0 0 7.0325 2.0711 0.6387 H 0 0 0 0 0 0 5.7494 3.1886 1.0171 H 0 0 0 0 0 0 5.7499 0.1705 1.4566 H 0 0 0 0 0 0 5.7275 1.4037 2.6890 H 0 0 0 0 0 0 3.4690 2.1041 2.0605 H 0 0 0 0 0 0 3.4741 0.3704 2.2884 H 0 0 0 0 0 0 -0.9830 -0.5831 -0.7966 H 0 0 0 0 0 0 -2.8883 1.0070 -0.3518 H 0 0 0 0 0 0 -4.9319 1.8614 0.7317 H 0 0 0 0 0 0 -4.8273 2.8453 3.0096 H 0 0 0 0 0 0 -2.6586 2.9630 4.2125 H 0 0 0 0 0 0 -0.6031 2.1049 3.1629 H 0 0 0 0 0 0 2.0818 4.9445 -2.6141 H 0 0 0 0 0 0 3.3157 5.5641 -3.5349 H 0 0 0 0 0 0 2.9147 4.7200 -3.1425 N 0 3 0 0 0 0 2.6574 4.0794 -3.8779 H 0 0 0 0 0 0 0.9142 1.4316 0.9490 N 0 3 0 0 0 0 1.1195 2.1478 1.6352 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 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 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 63 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 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 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 65 2 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 65 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 61 63 1 0 0 0 62 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 > ZINC03819377 > 13_S_63_15_12_14 > 22_S_17_24_21_23 > 72.7337 > 7.55534e-05 > 1 > 13_S_63_15_12_14 > 22_S_17_24_21_23 > 13_S_63_15_12_14 > 22_S_17_24_21_23 > ZINC03819377-442 $$$$ ZINC03819381 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.1075 0.2390 -0.9506 C 0 0 0 0 0 0 -3.6238 -1.1719 -1.2565 C 0 0 0 0 0 0 -4.5223 -2.0506 -1.8976 C 0 0 0 0 0 0 -4.1461 -3.3743 -2.1801 C 0 0 0 0 0 0 -2.8744 -3.8329 -1.8051 C 0 0 0 0 0 0 -1.9610 -2.9757 -1.1591 C 0 0 0 0 0 0 -2.3231 -1.6243 -0.9014 C 0 0 0 0 0 0 -1.3090 -0.6591 -0.2919 C 0 0 0 0 0 0 -0.6361 0.2478 -1.3486 C 0 0 1 0 0 0 -1.3423 0.9670 -1.7584 H 0 0 0 0 0 0 0.5930 0.9642 -0.7577 C 0 0 0 0 0 0 1.6665 0.5945 -1.2293 O 0 0 0 0 0 0 0.4689 1.9203 0.2096 N 0 0 0 0 0 0 -0.8099 2.6311 0.4464 C 0 0 0 0 0 0 -1.2072 2.6568 1.9291 C 0 0 0 0 0 0 -0.1129 3.3191 2.7621 C 0 0 0 0 0 0 1.2152 2.5972 2.5339 C 0 0 0 0 0 0 1.5900 2.4748 1.0378 C 0 0 1 0 0 0 1.7782 3.4808 0.6593 H 0 0 0 0 0 0 2.8958 1.7315 0.9240 C 0 0 0 0 0 0 4.0584 2.2180 0.5051 N 0 0 0 0 0 0 4.8553 1.1222 0.6570 C 0 0 0 0 0 0 4.2737 0.0272 1.1357 N 0 0 0 0 0 0 2.9512 0.4404 1.3436 O 0 0 0 0 0 0 6.2917 1.1498 0.2950 C 0 0 0 0 0 0 6.8851 2.3194 -0.2380 C 0 0 0 0 0 0 8.2504 2.3527 -0.5850 C 0 0 0 0 0 0 9.0500 1.2100 -0.4033 C 0 0 0 0 0 0 8.4810 0.0377 0.1258 C 0 0 0 0 0 0 7.1150 0.0111 0.4706 C 0 0 0 0 0 0 -0.6225 -3.5622 -0.7293 C 0 0 0 0 0 0 -5.0021 -4.2251 -2.8103 O 0 0 0 0 0 0 -3.6168 0.9776 -1.5818 H 0 0 0 0 0 0 -5.1804 0.3294 -1.1286 H 0 0 0 0 0 0 -3.9473 0.4964 0.0966 H 0 0 0 0 0 0 -5.5107 -1.7087 -2.1712 H 0 0 0 0 0 0 -2.6159 -4.8640 -2.0063 H 0 0 0 0 0 0 -0.5540 -1.2070 0.2730 H 0 0 0 0 0 0 -1.8038 -0.0586 0.4705 H 0 0 0 0 0 0 -0.6847 3.6586 0.0980 H 0 0 0 0 0 0 -1.6605 2.2540 -0.1143 H 0 0 0 0 0 0 -1.3924 1.6452 2.2940 H 0 0 0 0 0 0 -2.1426 3.2047 2.0570 H 0 0 0 0 0 0 -0.3761 3.3004 3.8212 H 0 0 0 0 0 0 -0.0167 4.3710 2.4872 H 0 0 0 0 0 0 1.1565 1.6023 2.9788 H 0 0 0 0 0 0 2.0109 3.1169 3.0709 H 0 0 0 0 0 0 6.2859 3.2070 -0.3812 H 0 0 0 0 0 0 8.6847 3.2566 -0.9880 H 0 0 0 0 0 0 10.0983 1.2337 -0.6661 H 0 0 0 0 0 0 9.0930 -0.8413 0.2704 H 0 0 0 0 0 0 6.6967 -0.8976 0.8792 H 0 0 0 0 0 0 0.6948 -0.9744 -2.2203 H 0 0 0 0 0 0 -0.8769 -1.2921 -2.6974 H 0 0 0 0 0 0 -0.5492 -3.5766 0.3593 H 0 0 0 0 0 0 -0.5169 -4.5949 -1.0662 H 0 0 0 0 0 0 0.2235 -3.0054 -1.1278 H 0 0 0 0 0 0 -5.8887 -3.9094 -2.9027 H 0 0 0 0 0 0 -0.1939 -0.5728 -2.4976 N 0 3 0 0 0 0 -0.0189 0.0135 -3.2988 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 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 59 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 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 17 47 1 0 0 0 18 19 1 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 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 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 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 53 59 1 0 0 0 54 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03819381 > 9_S_59_11_8_10 > 18_S_13_20_17_19 > -1.76992 > 5.56287e-05 > 1 > 9_S_59_11_8_10 > 18_S_13_20_17_19 > 9_S_59_11_8_10 > 18_S_13_20_17_19 > ZINC03819381-443 $$$$ ZINC03819389 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.1032 -0.6988 1.4506 C 0 0 0 0 0 0 0.0880 0.7752 1.0812 C 0 0 0 0 0 0 -1.1476 1.3711 0.7498 C 0 0 0 0 0 0 -1.2296 2.7487 0.4376 C 0 0 0 0 0 0 -0.0563 3.5282 0.4676 C 0 0 0 0 0 0 1.1810 2.9411 0.7864 C 0 0 0 0 0 0 1.2663 1.5659 1.0940 C 0 0 0 0 0 0 2.5451 1.0125 1.3944 N 0 0 0 0 0 0 3.1214 0.1022 0.3899 C 0 0 0 0 0 0 4.6480 -0.0278 0.4691 C 0 0 0 0 0 0 5.0521 -0.3326 1.9091 C 0 0 0 0 0 0 4.5782 0.7849 2.8489 C 0 0 0 0 0 0 3.1515 1.2919 2.5805 C 0 0 0 0 0 0 2.6213 1.9741 3.4578 O 0 0 0 0 0 0 -2.4439 3.4177 0.1316 N 0 0 0 0 0 0 -3.6483 2.9328 -0.2091 C 0 0 0 0 0 0 -3.8933 1.7429 -0.3823 O 0 0 0 0 0 0 -4.5806 3.9110 -0.3828 N 0 0 0 0 0 0 -5.9437 3.6267 -0.6920 C 0 0 0 0 0 0 -6.9727 4.1236 0.1398 C 0 0 0 0 0 0 -8.3240 3.9039 -0.1927 C 0 0 0 0 0 0 -8.6564 3.1930 -1.3623 C 0 0 0 0 0 0 -7.6362 2.7024 -2.2002 C 0 0 0 0 0 0 -6.2849 2.9236 -1.8697 C 0 0 0 0 0 0 -4.2525 5.2854 -0.2482 N 0 0 0 0 0 0 -4.2950 6.0165 -1.3738 C 0 0 0 0 0 0 -3.2013 6.0271 -2.2617 C 0 0 0 0 0 0 -3.2922 6.7215 -3.4834 C 0 0 0 0 0 0 -4.4888 7.3740 -3.8395 C 0 0 0 0 0 0 -5.5912 7.3497 -2.9583 C 0 0 0 0 0 0 -5.4767 6.7045 -1.7105 C 0 0 0 0 0 0 -6.9214 7.9345 -3.3701 C 0 0 0 0 0 0 0.8207 -0.9025 2.2456 H 0 0 0 0 0 0 -0.8751 -1.0198 1.8098 H 0 0 0 0 0 0 0.3559 -1.3060 0.5816 H 0 0 0 0 0 0 -2.0329 0.7530 0.7610 H 0 0 0 0 0 0 -0.0908 4.5848 0.2480 H 0 0 0 0 0 0 2.0705 3.5540 0.8051 H 0 0 0 0 0 0 2.6816 -0.8851 0.5256 H 0 0 0 0 0 0 2.8338 0.4326 -0.6093 H 0 0 0 0 0 0 5.1226 0.8959 0.1337 H 0 0 0 0 0 0 4.9943 -0.8171 -0.1997 H 0 0 0 0 0 0 6.1348 -0.4432 1.9807 H 0 0 0 0 0 0 4.6230 -1.2856 2.2229 H 0 0 0 0 0 0 5.2417 1.6446 2.7531 H 0 0 0 0 0 0 4.6495 0.4568 3.8863 H 0 0 0 0 0 0 -2.4407 4.4245 0.1581 H 0 0 0 0 0 0 -6.7276 4.6512 1.0500 H 0 0 0 0 0 0 -9.1051 4.2548 0.4673 H 0 0 0 0 0 0 -9.6928 2.9927 -1.5974 H 0 0 0 0 0 0 -7.8858 2.1273 -3.0809 H 0 0 0 0 0 0 -5.5050 2.5296 -2.5070 H 0 0 0 0 0 0 -4.6726 5.7108 0.5674 H 0 0 0 0 0 0 -2.2925 5.4942 -2.0176 H 0 0 0 0 0 0 -2.4459 6.7289 -4.1569 H 0 0 0 0 0 0 -4.5453 7.8753 -4.7965 H 0 0 0 0 0 0 -6.3171 6.6732 -1.0316 H 0 0 0 0 0 0 -7.3918 8.4312 -2.5193 H 0 0 0 0 0 0 -6.7845 8.6862 -4.1498 H 0 0 0 0 0 0 -7.8750 6.1452 -3.1312 H 0 0 0 0 0 0 -8.6855 7.1888 -4.1269 H 0 0 0 0 0 0 -7.7768 6.8398 -3.8597 N 0 3 0 0 0 0 -7.3288 6.4035 -4.6530 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 15 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 1 0 0 0 8 13 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 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 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 25 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 52 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 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 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 > ZINC03819389 > 40.4772 > 8.12244e-05 > 1 > ZINC03819389-444 $$$$ ZINC03819918 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.7071 8.1350 0.0673 C 0 0 0 0 0 0 6.6938 6.7087 0.1169 C 0 0 0 0 0 0 5.4569 6.1690 -0.1262 C 0 0 0 0 0 0 4.2765 7.4262 -0.4465 S 0 0 0 0 0 0 5.4780 8.6690 -0.2220 C 0 0 0 0 0 0 5.0350 4.7502 -0.1769 C 0 0 0 0 0 0 5.8943 3.8720 -0.2159 O 0 0 0 0 0 0 3.7093 4.5351 -0.1330 N 0 0 0 0 0 0 2.9707 3.3267 -0.1929 C 0 0 0 0 0 0 3.4998 2.1046 -0.2135 N 0 0 0 0 0 0 2.3769 1.3052 -0.2891 C 0 0 0 0 0 0 2.2611 -0.1000 -0.3486 C 0 0 0 0 0 0 0.9943 -0.7237 -0.4351 C 0 0 0 0 0 0 -0.1756 0.0784 -0.4401 C 0 0 0 0 0 0 -0.0837 1.4830 -0.3799 C 0 0 0 0 0 0 1.1844 2.0854 -0.3075 C 0 0 0 0 0 0 1.6199 3.4053 -0.2430 N 0 0 0 0 0 0 0.7956 4.6059 -0.2348 C 0 0 0 0 0 0 0.6894 5.2365 -1.6378 C 0 0 0 0 0 0 0.1489 6.6647 -1.5864 C 0 0 0 0 0 0 0.6181 7.4793 -0.8022 O 0 0 0 0 0 0 -0.8293 6.9985 -2.4183 N 0 0 0 0 0 0 0.9683 -2.1458 -0.4787 N 0 0 0 0 0 0 -0.0220 -2.9784 -0.8499 C 0 0 0 0 0 0 -1.1270 -2.6184 -1.2522 O 0 0 0 0 0 0 0.2972 -4.4788 -0.7662 C 0 0 0 0 0 0 0.2181 -5.1375 -2.1603 C 0 0 0 0 0 0 0.5123 -6.6460 -2.0891 C 0 0 0 0 0 0 -0.4323 -7.3498 -1.1018 C 0 0 0 0 0 0 -0.3687 -6.7002 0.2898 C 0 0 0 0 0 0 -0.6607 -5.1916 0.2126 C 0 0 0 0 0 0 7.6071 8.7077 0.2415 H 0 0 0 0 0 0 7.5770 6.1217 0.3263 H 0 0 0 0 0 0 5.2026 9.7098 -0.3216 H 0 0 0 0 0 0 3.1562 5.3747 -0.0839 H 0 0 0 0 0 0 3.1752 -0.6721 -0.3369 H 0 0 0 0 0 0 -1.1598 -0.3679 -0.4856 H 0 0 0 0 0 0 -0.9795 2.0834 -0.3879 H 0 0 0 0 0 0 -0.1975 4.3507 0.1361 H 0 0 0 0 0 0 1.2113 5.3071 0.4910 H 0 0 0 0 0 0 1.6738 5.2876 -2.1047 H 0 0 0 0 0 0 0.0727 4.6098 -2.2830 H 0 0 0 0 0 0 -1.2109 6.3334 -3.0715 H 0 0 0 0 0 0 -1.1727 7.9459 -2.3780 H 0 0 0 0 0 0 1.8286 -2.6071 -0.2323 H 0 0 0 0 0 0 1.3147 -4.5994 -0.3915 H 0 0 0 0 0 0 -0.7745 -4.9822 -2.5876 H 0 0 0 0 0 0 0.9203 -4.6568 -2.8428 H 0 0 0 0 0 0 1.5474 -6.8053 -1.7842 H 0 0 0 0 0 0 0.4116 -7.0908 -3.0800 H 0 0 0 0 0 0 -0.1782 -8.4081 -1.0318 H 0 0 0 0 0 0 -1.4550 -7.3035 -1.4795 H 0 0 0 0 0 0 0.6178 -6.8625 0.7261 H 0 0 0 0 0 0 -1.0836 -7.1828 0.9574 H 0 0 0 0 0 0 -0.5789 -4.7492 1.2064 H 0 0 0 0 0 0 -1.6945 -5.0388 -0.1034 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 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 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 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 2 0 0 0 20 22 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 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 46 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 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 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03819918 > 4.12744 > 7.46926e-05 > 1 > ZINC03819918-445 $$$$ ZINC03819918 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.4583 7.9040 -0.1952 C 0 0 0 0 0 0 7.2340 6.4981 -0.2910 C 0 0 0 0 0 0 5.9156 6.1490 -0.1443 C 0 0 0 0 0 0 4.9186 7.5647 0.1313 S 0 0 0 0 0 0 6.3069 8.6130 0.0292 C 0 0 0 0 0 0 5.2795 4.8137 -0.1680 C 0 0 0 0 0 0 5.9700 3.7920 -0.1815 O 0 0 0 0 0 0 3.9383 4.7687 -0.2069 N 0 0 0 0 0 0 3.1498 3.5977 -0.2337 C 0 0 0 0 0 0 2.5169 1.4394 -0.2617 C 0 0 0 0 0 0 2.4539 0.0461 -0.2708 C 0 0 0 0 0 0 1.1673 -0.5453 -0.3249 C 0 0 0 0 0 0 0.0049 0.2704 -0.3374 C 0 0 0 0 0 0 0.0810 1.6784 -0.3185 C 0 0 0 0 0 0 1.3518 2.2420 -0.2848 C 0 0 0 0 0 0 1.7915 3.5730 -0.2677 N 0 0 0 0 0 0 0.7900 4.6554 -0.2687 C 0 0 0 0 0 0 0.2047 4.9343 -1.6745 C 0 0 0 0 0 0 -1.3157 5.1138 -1.6534 C 0 0 0 0 0 0 -2.0219 4.2902 -1.0848 O 0 0 0 0 0 0 -1.8436 6.1629 -2.2706 N 0 0 0 0 0 0 1.0936 -1.9678 -0.3291 N 0 0 0 0 0 0 0.1297 -2.7396 -0.8614 C 0 0 0 0 0 0 -0.8484 -2.2853 -1.4489 O 0 0 0 0 0 0 0.3057 -4.2582 -0.7206 C 0 0 0 0 0 0 0.4134 -4.9299 -2.1066 C 0 0 0 0 0 0 0.5666 -6.4557 -1.9826 C 0 0 0 0 0 0 -0.5879 -7.0653 -1.1719 C 0 0 0 0 0 0 -0.7135 -6.4003 0.2079 C 0 0 0 0 0 0 -0.8630 -4.8746 0.0779 C 0 0 0 0 0 0 8.4444 8.3382 -0.2903 H 0 0 0 0 0 0 8.0364 5.7939 -0.4615 H 0 0 0 0 0 0 6.1941 9.6834 0.1456 H 0 0 0 0 0 0 3.4553 5.6541 -0.2073 H 0 0 0 0 0 0 3.3509 -0.5558 -0.2599 H 0 0 0 0 0 0 -0.9834 -0.1750 -0.3647 H 0 0 0 0 0 0 -0.8211 2.2777 -0.3396 H 0 0 0 0 0 0 0.0205 4.3986 0.4628 H 0 0 0 0 0 0 1.2619 5.5587 0.1192 H 0 0 0 0 0 0 0.6886 5.8057 -2.1172 H 0 0 0 0 0 0 0.4069 4.1014 -2.3490 H 0 0 0 0 0 0 -1.2756 6.8391 -2.7552 H 0 0 0 0 0 0 -2.8490 6.2582 -2.2526 H 0 0 0 0 0 0 1.8697 -2.4799 0.0610 H 0 0 0 0 0 0 1.2292 -4.4572 -0.1750 H 0 0 0 0 0 0 -0.4764 -4.7058 -2.6988 H 0 0 0 0 0 0 1.2584 -4.5213 -2.6622 H 0 0 0 0 0 0 1.5172 -6.6959 -1.5046 H 0 0 0 0 0 0 0.5996 -6.9081 -2.9749 H 0 0 0 0 0 0 -0.4364 -8.1395 -1.0560 H 0 0 0 0 0 0 -1.5232 -6.9466 -1.7214 H 0 0 0 0 0 0 0.1643 -6.6371 0.8106 H 0 0 0 0 0 0 -1.5713 -6.8140 0.7402 H 0 0 0 0 0 0 -0.9219 -4.4272 1.0710 H 0 0 0 0 0 0 -1.8109 -4.6479 -0.4146 H 0 0 0 0 0 0 3.6049 2.3168 -0.2316 N 0 3 0 0 0 0 4.6033 2.1212 -0.2117 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 56 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 10 56 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 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 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 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03819918 > 12.0636 > 9.39216e-05 > 1 > ZINC03819918-446 $$$$ ZINC03819921 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4499 -0.0018 0.6664 C 0 0 0 0 0 0 -1.2268 -0.7041 0.2571 N 0 0 0 0 0 0 -0.1031 0.1183 -0.0781 C 0 0 0 0 0 0 1.1946 -0.1663 0.4185 C 0 0 0 0 0 0 2.2882 0.6629 0.0997 C 0 0 0 0 0 0 2.0776 1.7883 -0.7161 C 0 0 0 0 0 0 0.7834 2.1094 -1.2209 C 0 0 0 0 0 0 -0.2960 1.2660 -0.8870 C 0 0 0 0 0 0 0.8161 3.2534 -1.9943 N 0 0 0 0 0 0 2.1042 3.5865 -1.9435 C 0 0 0 0 0 0 2.9142 2.7813 -1.2164 N 0 0 0 0 0 0 4.3494 2.9078 -0.9985 C 0 0 0 0 0 0 5.1601 2.2553 -2.1352 C 0 0 0 0 0 0 6.6669 2.4523 -1.9631 C 0 0 0 0 0 0 7.1182 3.4912 -1.4991 O 0 0 0 0 0 0 7.4723 1.4660 -2.3367 N 0 0 0 0 0 0 2.6740 4.6996 -2.6021 N 0 0 0 0 0 0 2.1219 5.6319 -3.3941 C 0 0 0 0 0 0 0.9324 5.7113 -3.6985 O 0 0 0 0 0 0 3.1260 6.6320 -3.9040 C 0 0 0 0 0 0 2.7148 7.7198 -4.7158 C 0 0 0 0 0 0 3.5922 8.6369 -5.1917 N 0 0 0 0 0 0 4.8894 8.4626 -4.8516 C 0 0 0 0 0 0 5.3094 7.3820 -4.0446 C 0 0 0 0 0 0 4.4365 6.4637 -3.5683 N 0 0 0 0 0 0 -1.1936 -2.0631 0.1349 C 0 0 0 0 0 0 -0.1756 -2.6728 -0.1982 O 0 0 0 0 0 0 -2.4611 -2.9062 0.4187 C 0 0 0 0 0 0 -2.4225 -3.4719 1.8551 C 0 0 0 0 0 0 -3.6668 -4.3236 2.1616 C 0 0 0 0 0 0 -3.8298 -5.4596 1.1393 C 0 0 0 0 0 0 -3.8592 -4.9157 -0.2978 C 0 0 0 0 0 0 -2.6108 -4.0667 -0.5936 C 0 0 0 0 0 0 -3.1839 -0.0008 -0.1403 H 0 0 0 0 0 0 -2.8972 -0.4550 1.5517 H 0 0 0 0 0 0 -2.2493 1.0363 0.9345 H 0 0 0 0 0 0 1.3550 -1.0353 1.0435 H 0 0 0 0 0 0 3.2726 0.4312 0.4751 H 0 0 0 0 0 0 -1.2690 1.5109 -1.2819 H 0 0 0 0 0 0 4.6012 3.9643 -0.8916 H 0 0 0 0 0 0 4.6016 2.4439 -0.0441 H 0 0 0 0 0 0 4.9274 1.1910 -2.1875 H 0 0 0 0 0 0 4.8773 2.6879 -3.0955 H 0 0 0 0 0 0 7.1080 0.6108 -2.7242 H 0 0 0 0 0 0 8.4642 1.6065 -2.2214 H 0 0 0 0 0 0 3.6678 4.8413 -2.4903 H 0 0 0 0 0 0 1.6780 7.8596 -4.9873 H 0 0 0 0 0 0 5.5977 9.1878 -5.2246 H 0 0 0 0 0 0 6.3495 7.2554 -3.7813 H 0 0 0 0 0 0 -3.3568 -2.2995 0.3043 H 0 0 0 0 0 0 -1.5245 -4.0783 1.9873 H 0 0 0 0 0 0 -2.3490 -2.6593 2.5790 H 0 0 0 0 0 0 -4.5559 -3.6916 2.1522 H 0 0 0 0 0 0 -3.5948 -4.7380 3.1680 H 0 0 0 0 0 0 -4.7429 -6.0194 1.3453 H 0 0 0 0 0 0 -3.0054 -6.1665 1.2447 H 0 0 0 0 0 0 -4.7574 -4.3146 -0.4460 H 0 0 0 0 0 0 -3.9219 -5.7425 -1.0064 H 0 0 0 0 0 0 -2.6648 -3.6713 -1.6089 H 0 0 0 0 0 0 -1.7284 -4.7087 -0.5648 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 26 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 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 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 2 0 0 0 14 16 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 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 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 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 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 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 M END > ZINC03819921 > 44.6851 > 7.19486e-05 > 1 > ZINC03819921-447 $$$$ ZINC03820048 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.5819 4.4993 0.2619 C 0 0 0 0 0 0 -1.2467 3.3373 1.1864 C 0 0 0 0 0 0 -1.9083 3.2731 2.4309 C 0 0 0 0 0 0 -1.6196 2.2413 3.3396 C 0 0 0 0 0 0 -0.6539 1.2764 3.0158 C 0 0 0 0 0 0 0.0231 1.3217 1.7804 C 0 0 0 0 0 0 -0.2879 2.3454 0.8427 C 0 0 0 0 0 0 0.3742 2.3527 -0.5338 C 0 0 0 0 0 0 -0.5365 1.7951 -1.6542 C 0 0 1 0 0 0 -1.3388 2.4915 -1.8892 H 0 0 0 0 0 0 0.2749 1.4618 -2.9163 C 0 0 0 0 0 0 0.3610 0.2645 -3.2041 O 0 0 0 0 0 0 0.8955 2.4322 -3.6365 N 0 0 0 0 0 0 0.5950 3.8652 -3.4814 C 0 0 0 0 0 0 2.1346 2.0757 -4.3807 C 0 0 1 0 0 0 1.8742 1.2861 -5.0885 H 0 0 0 0 0 0 2.7779 3.2158 -5.1961 C 0 0 0 0 0 0 3.1190 1.4995 -3.3932 C 0 0 0 0 0 0 3.8839 0.4377 -3.6479 N 0 0 0 0 0 0 3.9144 -0.0764 -4.5178 H 0 0 0 0 0 0 4.6387 0.1786 -2.5159 C 0 0 0 0 0 0 4.2970 1.1426 -1.5888 C 0 0 0 0 0 0 3.3245 1.9695 -2.1648 N 0 0 0 0 0 0 4.8038 1.3670 -0.2220 C 0 0 0 0 0 0 5.6839 0.4396 0.3754 C 0 0 0 0 0 0 6.1505 0.6382 1.6907 C 0 0 0 0 0 0 5.7390 1.7701 2.4205 C 0 0 0 0 0 0 4.8641 2.7035 1.8322 C 0 0 0 0 0 0 4.4010 2.5012 0.5165 C 0 0 0 0 0 0 -0.4686 -0.1682 -1.3152 H 0 0 0 0 0 0 -1.4326 0.6380 -0.2121 H 0 0 0 0 0 0 1.0987 0.2744 1.5218 C 0 0 0 0 0 0 -2.2617 2.1657 4.5380 O 0 0 0 0 0 0 -2.1796 4.1741 -0.5879 H 0 0 0 0 0 0 -2.1606 5.2601 0.7882 H 0 0 0 0 0 0 -0.6812 4.9946 -0.1007 H 0 0 0 0 0 0 -2.6395 4.0249 2.6930 H 0 0 0 0 0 0 -0.4270 0.5062 3.7406 H 0 0 0 0 0 0 1.3082 1.7939 -0.4992 H 0 0 0 0 0 0 0.7014 3.3647 -0.7690 H 0 0 0 0 0 0 -0.3492 4.0810 -2.9861 H 0 0 0 0 0 0 1.3885 4.3569 -2.9156 H 0 0 0 0 0 0 0.5245 4.3541 -4.4532 H 0 0 0 0 0 0 3.6570 2.8502 -5.7278 H 0 0 0 0 0 0 2.0969 3.6173 -5.9462 H 0 0 0 0 0 0 3.1171 4.0318 -4.5569 H 0 0 0 0 0 0 5.3517 -0.6348 -2.4759 H 0 0 0 0 0 0 6.0027 -0.4305 -0.1771 H 0 0 0 0 0 0 6.8267 -0.0766 2.1379 H 0 0 0 0 0 0 6.1000 1.9256 3.4284 H 0 0 0 0 0 0 4.5530 3.5773 2.3868 H 0 0 0 0 0 0 3.7369 3.2223 0.0653 H 0 0 0 0 0 0 2.0806 0.7475 1.4726 H 0 0 0 0 0 0 1.1398 -0.4597 2.3281 H 0 0 0 0 0 0 0.9311 -0.2713 0.5948 H 0 0 0 0 0 0 -2.7951 2.9159 4.7548 H 0 0 0 0 0 0 -1.1735 0.5485 -1.1854 N 0 3 0 0 0 0 -1.9574 0.3148 -1.7734 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 33 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 32 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 11 1 0 0 0 9 57 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 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 47 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 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 57 1 0 0 0 31 57 1 0 0 0 32 53 1 0 0 0 32 54 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 > ZINC03820048 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > -21.4068 > 5.9927e-05 > 1 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > ZINC03820048-448 $$$$ ZINC03820048 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.1364 4.4348 0.5993 C 0 0 0 0 0 0 -2.5228 3.0979 1.2171 C 0 0 0 0 0 0 -3.7317 3.0382 1.9424 C 0 0 0 0 0 0 -4.1325 1.8440 2.5635 C 0 0 0 0 0 0 -3.3154 0.7072 2.4807 C 0 0 0 0 0 0 -2.1009 0.7424 1.7669 C 0 0 0 0 0 0 -1.7066 1.9381 1.1038 C 0 0 0 0 0 0 -0.4488 1.9593 0.2392 C 0 0 0 0 0 0 -0.7647 1.8244 -1.2688 C 0 0 1 0 0 0 -1.2545 2.7244 -1.6385 H 0 0 0 0 0 0 0.5162 1.5386 -2.0801 C 0 0 0 0 0 0 0.7885 0.3512 -2.2686 O 0 0 0 0 0 0 1.2933 2.5388 -2.5790 N 0 0 0 0 0 0 1.0521 3.9619 -2.2852 C 0 0 0 0 0 0 2.4500 2.2289 -3.4674 C 0 0 1 0 0 0 2.1326 1.4391 -4.1534 H 0 0 0 0 0 0 2.9084 3.3860 -4.3837 C 0 0 0 0 0 0 3.5881 1.6147 -2.6862 C 0 0 0 0 0 0 3.7220 0.3236 -2.3388 N 0 0 0 0 0 0 3.0433 -0.4017 -2.5615 H 0 0 0 0 0 0 4.8961 0.1283 -1.6513 C 0 0 0 0 0 0 5.4901 1.3608 -1.5749 C 0 0 0 0 0 0 6.7760 1.7234 -0.9541 C 0 0 0 0 0 0 7.7903 0.7530 -0.7830 C 0 0 0 0 0 0 9.0241 1.0928 -0.1952 C 0 0 0 0 0 0 9.2610 2.4111 0.2321 C 0 0 0 0 0 0 8.2626 3.3879 0.0705 C 0 0 0 0 0 0 7.0299 3.0459 -0.5190 C 0 0 0 0 0 0 -1.2433 -0.5160 1.7759 C 0 0 0 0 0 0 -5.3044 1.7698 3.2516 O 0 0 0 0 0 0 -2.2439 4.4243 -0.4839 H 0 0 0 0 0 0 -2.7788 5.2338 0.9739 H 0 0 0 0 0 0 -1.1166 4.7164 0.8608 H 0 0 0 0 0 0 -4.3571 3.9162 2.0285 H 0 0 0 0 0 0 -3.6312 -0.1922 2.9929 H 0 0 0 0 0 0 0.2390 1.1750 0.5557 H 0 0 0 0 0 0 0.1051 2.8756 0.4407 H 0 0 0 0 0 0 0.4392 4.1529 -1.4065 H 0 0 0 0 0 0 1.9873 4.4865 -2.0878 H 0 0 0 0 0 0 0.5669 4.4513 -3.1319 H 0 0 0 0 0 0 3.6580 3.0380 -5.0968 H 0 0 0 0 0 0 2.0794 3.7784 -4.9749 H 0 0 0 0 0 0 3.3534 4.2200 -3.8411 H 0 0 0 0 0 0 5.2223 -0.8367 -1.2769 H 0 0 0 0 0 0 7.6442 -0.2662 -1.1095 H 0 0 0 0 0 0 9.7948 0.3437 -0.0727 H 0 0 0 0 0 0 10.2089 2.6724 0.6837 H 0 0 0 0 0 0 8.4484 4.4000 0.4036 H 0 0 0 0 0 0 6.2840 3.8199 -0.6154 H 0 0 0 0 0 0 -1.2272 -0.1526 -1.3893 H 0 0 0 0 0 0 -2.4508 0.7747 -0.7643 H 0 0 0 0 0 0 -0.3086 -0.3314 2.3075 H 0 0 0 0 0 0 -1.7464 -1.3310 2.2998 H 0 0 0 0 0 0 -1.0151 -0.8711 0.7731 H 0 0 0 0 0 0 -5.7394 2.5942 3.4149 H 0 0 0 0 0 0 -1.7297 0.7207 -1.4756 N 0 3 0 0 0 0 -2.1425 0.7652 -2.3954 H 0 0 0 0 0 0 4.6709 2.2508 -2.2141 N 0 3 0 0 0 0 4.8948 3.2296 -2.3559 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 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 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 11 1 0 0 0 9 56 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 58 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 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 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 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 50 56 1 0 0 0 51 56 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03820048 > 9_S_56_11_8_10 > 15_S_13_18_17_16 > 67.1227 > 0.000105766 > 1 > 9_S_56_11_8_10 > 15_S_13_18_17_16 > 9_S_56_11_8_10 > 15_S_13_18_17_16 > ZINC03820048-449 $$$$ ZINC03820048 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.1999 3.4308 0.2846 C 0 0 0 0 0 0 -2.8057 2.0974 0.9043 C 0 0 0 0 0 0 -3.7875 1.3927 1.6324 C 0 0 0 0 0 0 -3.4755 0.1714 2.2527 C 0 0 0 0 0 0 -2.1731 -0.3431 2.1648 C 0 0 0 0 0 0 -1.1740 0.3455 1.4478 C 0 0 0 0 0 0 -1.4924 1.5650 0.7885 C 0 0 0 0 0 0 -0.4457 2.2681 -0.0738 C 0 0 0 0 0 0 -0.6248 1.9874 -1.5853 C 0 0 1 0 0 0 -1.4917 2.5129 -1.9809 H 0 0 0 0 0 0 0.6429 2.3661 -2.3676 C 0 0 0 0 0 0 1.2957 1.4233 -2.8230 O 0 0 0 0 0 0 1.0345 3.6603 -2.5102 N 0 0 0 0 0 0 0.1841 4.8056 -2.1417 C 0 0 0 0 0 0 2.4639 3.9508 -2.8147 C 0 0 1 0 0 0 2.6972 3.4536 -3.7589 H 0 0 0 0 0 0 2.8221 5.4404 -2.9952 C 0 0 0 0 0 0 3.3233 3.3246 -1.7447 C 0 0 0 0 0 0 3.0238 3.3000 -0.4462 N 0 0 0 0 0 0 4.9523 2.6644 -2.8998 H 0 0 0 0 0 0 4.1117 2.6601 0.1572 C 0 0 0 0 0 0 5.0265 2.2939 -0.8059 C 0 0 0 0 0 0 4.4995 2.7447 -2.0025 N 0 0 0 0 0 0 6.3070 1.5980 -0.7328 C 0 0 0 0 0 0 6.9804 1.4862 0.5046 C 0 0 0 0 0 0 8.2175 0.8198 0.5939 C 0 0 0 0 0 0 8.7976 0.2539 -0.5555 C 0 0 0 0 0 0 8.1377 0.3558 -1.7935 C 0 0 0 0 0 0 6.9009 1.0235 -1.8817 C 0 0 0 0 0 0 0.2310 -0.2427 1.4453 C 0 0 0 0 0 0 -4.4206 -0.5220 2.9456 O 0 0 0 0 0 0 -3.2511 3.3697 -0.8010 H 0 0 0 0 0 0 -4.1839 3.7474 0.6343 H 0 0 0 0 0 0 -2.5036 4.2205 0.5677 H 0 0 0 0 0 0 -4.7873 1.7943 1.7203 H 0 0 0 0 0 0 -1.9467 -1.2702 2.6740 H 0 0 0 0 0 0 0.5590 1.9912 0.2475 H 0 0 0 0 0 0 -0.4798 3.3389 0.1243 H 0 0 0 0 0 0 -0.8673 4.5724 -1.9910 H 0 0 0 0 0 0 0.5513 5.2644 -1.2218 H 0 0 0 0 0 0 0.1941 5.5657 -2.9231 H 0 0 0 0 0 0 3.8774 5.5500 -3.2477 H 0 0 0 0 0 0 2.2568 5.9032 -3.8041 H 0 0 0 0 0 0 2.6584 6.0138 -2.0819 H 0 0 0 0 0 0 4.1476 2.5028 1.2257 H 0 0 0 0 0 0 6.5596 1.9184 1.4011 H 0 0 0 0 0 0 8.7246 0.7449 1.5453 H 0 0 0 0 0 0 9.7477 -0.2565 -0.4874 H 0 0 0 0 0 0 8.5833 -0.0803 -2.6761 H 0 0 0 0 0 0 6.4170 1.0766 -2.8450 H 0 0 0 0 0 0 0.0348 0.1074 -1.7707 H 0 0 0 0 0 0 -1.4711 0.1934 -1.0525 H 0 0 0 0 0 0 0.9178 0.4205 1.9739 H 0 0 0 0 0 0 0.2588 -1.2039 1.9616 H 0 0 0 0 0 0 0.6112 -0.4050 0.4384 H 0 0 0 0 0 0 -5.2266 -0.0533 3.1039 H 0 0 0 0 0 0 -0.8781 0.5466 -1.7925 N 0 3 0 0 0 0 -1.2745 0.3865 -2.7050 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 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 57 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 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 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 45 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 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 50 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 51 57 1 0 0 0 52 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03820048 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > -23.5784 > 7.63874e-05 > 1 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > 9_S_57_11_8_10 > 15_S_13_18_17_16 > ZINC03820048-450 $$$$ ZINC03820342 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5071 5.8302 -5.5918 C 0 0 0 0 0 0 1.2409 4.6523 -4.8510 O 0 0 0 0 0 0 0.5248 4.7408 -3.7244 C 0 0 0 0 0 0 0.0547 5.7793 -3.2575 O 0 0 0 0 0 0 0.3267 3.3808 -3.0541 C 0 0 0 0 0 0 -0.3668 3.4778 -1.6807 C 0 0 0 0 0 0 -0.5210 2.1459 -1.0354 N 0 0 1 0 0 0 -1.4813 1.1399 -1.6317 C 0 0 0 0 0 0 -2.7339 1.8397 -2.2392 C 0 0 0 0 0 0 -3.6213 2.2155 -1.0513 C 0 0 0 0 0 0 -3.4029 1.0951 -0.0344 C 0 0 0 0 0 0 -2.1932 0.2927 -0.5407 C 0 0 0 0 0 0 -0.8154 0.2060 -2.6844 C 0 0 0 0 0 0 -1.4269 -0.1403 -3.6956 O 0 0 0 0 0 0 0.4291 -0.2161 -2.4228 N 0 0 0 0 0 0 0.7668 -1.4856 -2.9646 O 0 0 0 0 0 0 0.5732 1.7500 0.2667 S 0 0 0 0 0 0 0.8541 0.3074 0.2034 O 0 0 0 0 0 0 1.6871 2.7060 0.2157 O 0 0 0 0 0 0 -0.3939 2.1019 1.7354 C 0 0 0 0 0 0 -1.0402 3.3449 1.8643 C 0 0 0 0 0 0 -1.8327 3.6049 2.9999 C 0 0 0 0 0 0 -1.9903 2.6311 4.0135 C 0 0 0 0 0 0 -1.3306 1.3885 3.8663 C 0 0 0 0 0 0 -0.5351 1.1210 2.7342 C 0 0 0 0 0 0 -2.8261 2.9051 5.1976 C 0 0 0 0 0 0 -3.7011 1.9202 5.7099 C 0 0 0 0 0 0 -4.5017 2.1796 6.8395 C 0 0 0 0 0 0 -4.4367 3.4329 7.4755 C 0 0 0 0 0 0 -3.5702 4.4235 6.9782 C 0 0 0 0 0 0 -2.7727 4.1591 5.8476 C 0 0 0 0 0 0 2.0680 6.5481 -4.9919 H 0 0 0 0 0 0 2.0980 5.5885 -6.4751 H 0 0 0 0 0 0 0.5794 6.3009 -5.9201 H 0 0 0 0 0 0 1.3027 2.9081 -2.9437 H 0 0 0 0 0 0 -0.2533 2.7598 -3.7358 H 0 0 0 0 0 0 -1.3237 3.9918 -1.7510 H 0 0 0 0 0 0 0.2230 4.1339 -1.0404 H 0 0 0 0 0 0 -2.5311 2.6679 -2.9152 H 0 0 0 0 0 0 -3.3103 1.1334 -2.8401 H 0 0 0 0 0 0 -4.6686 2.3225 -1.3361 H 0 0 0 0 0 0 -3.2967 3.1664 -0.6275 H 0 0 0 0 0 0 -4.2813 0.4532 0.0443 H 0 0 0 0 0 0 -3.2179 1.5113 0.9563 H 0 0 0 0 0 0 -2.5725 -0.6262 -0.9941 H 0 0 0 0 0 0 -1.5641 -0.0442 0.2778 H 0 0 0 0 0 0 0.7991 -0.1162 -1.4776 H 0 0 0 0 0 0 1.7008 -1.5482 -2.8357 H 0 0 0 0 0 0 -0.9297 4.0893 1.0906 H 0 0 0 0 0 0 -2.3335 4.5585 3.0856 H 0 0 0 0 0 0 -1.4277 0.6326 4.6323 H 0 0 0 0 0 0 -0.0368 0.1685 2.6264 H 0 0 0 0 0 0 -3.7701 0.9556 5.2286 H 0 0 0 0 0 0 -5.1672 1.4166 7.2167 H 0 0 0 0 0 0 -5.0495 3.6337 8.3426 H 0 0 0 0 0 0 -3.5149 5.3865 7.4649 H 0 0 0 0 0 0 -2.1060 4.9277 5.4845 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 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 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 17 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 13 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 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 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 16 48 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 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 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 M END > ZINC03820342 > 25.0792 > 7.35742e-05 > 1 > 7_S_17_8_6 > 7_S_17_8_6 > ZINC03820342-451 $$$$ ZINC03820402 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 3.2468 1.8856 6.1847 C 0 0 0 0 0 0 1.8993 1.1690 6.0949 C 0 0 0 0 0 0 2.1415 -0.2168 5.9013 O 0 0 0 0 0 0 0.9842 -0.9782 5.7859 C 0 0 0 0 0 0 0.2614 -0.6623 4.6407 O 0 0 0 0 0 0 0.9393 -1.0005 3.4341 C 0 0 0 0 0 0 0.1516 -0.4089 2.2574 C 0 0 2 0 0 0 0.5872 -0.8077 1.3394 H 0 0 0 0 0 0 0.2499 1.1320 2.2339 C 0 0 0 0 0 0 -0.3938 1.8169 1.0045 C 0 0 2 0 0 0 -1.3933 1.4097 0.8556 H 0 0 0 0 0 0 0.4175 1.5809 -0.2832 C 0 0 0 0 0 0 -0.5484 3.3217 1.2568 C 0 0 0 0 0 0 0.4262 3.9857 1.6072 O 0 0 0 0 0 0 -1.7642 3.8465 1.0411 N 0 0 0 0 0 0 -1.7689 5.2163 0.6670 O 0 0 0 0 0 0 -1.2332 -0.8431 2.3930 N 0 0 0 0 0 0 -2.0104 -1.3342 1.4229 C 0 0 0 0 0 0 -1.6664 -1.3823 0.2440 O 0 0 0 0 0 0 -3.3909 -1.7437 1.8496 C 0 0 0 0 0 0 -3.6322 -2.2758 3.1387 C 0 0 0 0 0 0 -4.9328 -2.6653 3.5160 C 0 0 0 0 0 0 -6.0028 -2.5429 2.6091 C 0 0 0 0 0 0 -5.7664 -2.0207 1.3199 C 0 0 0 0 0 0 -4.4665 -1.6317 0.9413 C 0 0 0 0 0 0 -7.2604 -2.9230 3.0025 O 0 0 0 0 0 0 -7.9180 -3.8514 2.2364 C 0 0 0 0 0 0 -7.3436 -5.1117 1.9612 C 0 0 0 0 0 0 -8.0407 -6.0516 1.1769 C 0 0 0 0 0 0 -9.3169 -5.7378 0.6698 C 0 0 0 0 0 0 -9.8961 -4.4846 0.9494 C 0 0 0 0 0 0 -9.1980 -3.5450 1.7333 C 0 0 0 0 0 0 3.8389 1.5038 7.0164 H 0 0 0 0 0 0 3.8230 1.7458 5.2698 H 0 0 0 0 0 0 3.1098 2.9569 6.3326 H 0 0 0 0 0 0 1.3203 1.5790 5.2659 H 0 0 0 0 0 0 1.3274 1.3315 7.0096 H 0 0 0 0 0 0 0.3505 -0.8191 6.6605 H 0 0 0 0 0 0 1.2613 -2.0342 5.7717 H 0 0 0 0 0 0 1.0039 -2.0859 3.3417 H 0 0 0 0 0 0 1.9610 -0.6163 3.4259 H 0 0 0 0 0 0 1.3004 1.4241 2.2862 H 0 0 0 0 0 0 -0.1982 1.5243 3.1489 H 0 0 0 0 0 0 0.4095 0.5301 -0.5723 H 0 0 0 0 0 0 1.4567 1.8895 -0.1607 H 0 0 0 0 0 0 0.0059 2.1462 -1.1204 H 0 0 0 0 0 0 -2.4830 3.3407 0.5442 H 0 0 0 0 0 0 -2.6653 5.4906 0.7829 H 0 0 0 0 0 0 -1.6019 -0.8186 3.3315 H 0 0 0 0 0 0 -2.8248 -2.3994 3.8456 H 0 0 0 0 0 0 -5.1135 -3.0678 4.5020 H 0 0 0 0 0 0 -6.5822 -1.9264 0.6179 H 0 0 0 0 0 0 -4.2926 -1.2456 -0.0536 H 0 0 0 0 0 0 -6.3657 -5.3554 2.3499 H 0 0 0 0 0 0 -7.5958 -7.0131 0.9655 H 0 0 0 0 0 0 -9.8520 -6.4590 0.0686 H 0 0 0 0 0 0 -10.8763 -4.2439 0.5642 H 0 0 0 0 0 0 -9.6424 -2.5848 1.9501 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 1 0 0 0 4 38 1 0 0 0 4 39 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 9 1 0 0 0 7 17 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 12 1 0 0 0 10 13 1 0 0 0 12 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 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 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 > ZINC03820402 > 7_S_17_6_9_8 > 10_S_13_9_12_11 > -0.00318385 > 7.4724e-05 > 1 > 7_S_17_6_9_8 > 10_S_13_9_12_11 > 7_S_17_6_9_8 > 10_S_13_9_12_11 > ZINC03820402-452 $$$$ ZINC03820532 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.9626 9.6860 -0.1751 C 0 0 0 0 0 0 -6.7320 8.3661 -0.1245 C 0 0 0 0 0 0 -5.8815 7.3842 0.4535 O 0 0 0 0 0 0 -6.3873 6.0492 0.4760 C 0 0 1 0 0 0 -6.6409 5.7770 -0.5500 H 0 0 0 0 0 0 -5.3819 5.0326 1.0097 C 0 0 0 0 0 0 -5.5083 3.6810 0.6209 C 0 0 0 0 0 0 -4.6839 2.6935 1.1870 C 0 0 0 0 0 0 -3.7180 3.0289 2.1574 C 0 0 0 0 0 0 -3.5788 4.3809 2.5308 C 0 0 0 0 0 0 -4.4078 5.3749 1.9781 C 0 0 0 0 0 0 -4.2678 6.6439 2.4247 F 0 0 0 0 0 0 -2.8801 1.9875 2.7647 C 0 0 0 0 0 0 -1.4850 2.1193 2.8622 C 0 0 0 0 0 0 -0.7371 1.0742 3.4258 C 0 0 0 0 0 0 -1.4174 -0.0770 3.8653 C 0 0 0 0 0 0 -2.8181 -0.1164 3.7228 C 0 0 0 0 0 0 -3.5490 0.9088 3.2348 N 0 0 0 0 0 0 -0.7487 -1.1045 4.4116 N 0 0 0 0 0 0 -6.4667 3.3102 -0.2632 F 0 0 0 0 0 0 -7.6321 5.9122 1.3708 C 0 0 0 0 0 0 -7.7054 6.4958 2.4504 O 0 0 0 0 0 0 -8.5709 5.0443 0.9671 N 0 0 0 0 0 0 -9.4609 4.3236 1.8729 C 0 0 0 0 0 0 -8.6998 3.6104 2.9867 C 0 0 0 0 0 0 -8.5940 4.1884 4.2687 C 0 0 0 0 0 0 -7.7993 3.5795 5.2599 C 0 0 0 0 0 0 -7.1068 2.3793 4.9800 C 0 0 0 0 0 0 -7.2255 1.7903 3.7012 C 0 0 0 0 0 0 -8.0193 2.4050 2.7109 C 0 0 0 0 0 0 -6.2679 1.7628 6.0064 C 0 0 0 0 0 0 -6.6917 1.7013 7.2694 N 0 0 0 0 0 0 -6.5701 10.4778 -0.6135 H 0 0 0 0 0 0 -5.6703 10.0035 0.8262 H 0 0 0 0 0 0 -5.0558 9.5884 -0.7723 H 0 0 0 0 0 0 -7.0249 8.0693 -1.1326 H 0 0 0 0 0 0 -7.6421 8.4994 0.4615 H 0 0 0 0 0 0 -4.8033 1.6631 0.8836 H 0 0 0 0 0 0 -2.8462 4.6663 3.2721 H 0 0 0 0 0 0 -0.9842 3.0015 2.4896 H 0 0 0 0 0 0 0.3375 1.1551 3.5072 H 0 0 0 0 0 0 -3.3794 -0.9769 4.0572 H 0 0 0 0 0 0 -1.1842 -2.0138 4.5012 H 0 0 0 0 0 0 0.2627 -1.1345 4.3620 H 0 0 0 0 0 0 -8.4490 4.6525 0.0443 H 0 0 0 0 0 0 -10.1778 5.0260 2.3022 H 0 0 0 0 0 0 -10.0409 3.5965 1.3034 H 0 0 0 0 0 0 -9.0793 5.1346 4.4720 H 0 0 0 0 0 0 -7.7017 4.0663 6.2206 H 0 0 0 0 0 0 -6.7042 0.8719 3.4662 H 0 0 0 0 0 0 -8.0842 1.9641 1.7252 H 0 0 0 0 0 0 -4.4460 0.8714 6.3946 H 0 0 0 0 0 0 -7.6234 2.0377 7.4748 H 0 0 0 0 0 0 -6.1509 1.3026 8.0210 H 0 0 0 0 0 0 -5.0731 1.2553 5.7066 N 0 3 0 0 0 0 -4.7376 1.2927 4.7389 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 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 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 19 43 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 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 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 55 2 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03820532 > 4_S_3_21_6_5 > -56.3702 > 0.000118042 > 1 > 4_S_3_21_6_5 > 4_S_3_21_6_5 > ZINC03820532-453 $$$$ ZINC03820532 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.6632 6.9555 -1.1924 C 0 0 0 0 0 0 -6.5360 5.5293 -0.6571 C 0 0 0 0 0 0 -6.4873 5.5902 0.7603 O 0 0 0 0 0 0 -6.3806 4.3145 1.4002 C 0 0 1 0 0 0 -7.1617 3.6619 1.0074 H 0 0 0 0 0 0 -5.0080 3.6671 1.2206 C 0 0 0 0 0 0 -4.9024 2.3442 0.7421 C 0 0 0 0 0 0 -3.6391 1.7458 0.5674 C 0 0 0 0 0 0 -2.4506 2.4496 0.8678 C 0 0 0 0 0 0 -2.5667 3.7653 1.3687 C 0 0 0 0 0 0 -3.8266 4.3694 1.5461 C 0 0 0 0 0 0 -3.8840 5.6319 2.0301 F 0 0 0 0 0 0 -1.1239 1.8303 0.6836 C 0 0 0 0 0 0 -0.0692 1.9507 1.6159 C 0 0 0 0 0 0 1.1728 1.3337 1.3580 C 0 0 0 0 0 0 1.3442 0.6039 0.1606 C 0 0 0 0 0 0 0.2632 0.5154 -0.7429 C 0 0 0 0 0 0 2.5124 0.0061 -0.1160 N 0 0 0 0 0 0 -6.0095 1.6328 0.4291 F 0 0 0 0 0 0 -6.6745 4.4925 2.8974 C 0 0 0 0 0 0 -6.7455 3.5174 3.6430 O 0 0 0 0 0 0 -6.8242 5.7572 3.3126 N 0 0 0 0 0 0 -7.2280 6.2686 4.6215 C 0 0 0 0 0 0 -8.1862 5.3944 5.4249 C 0 0 0 0 0 0 -9.4496 5.0582 4.8933 C 0 0 0 0 0 0 -10.3462 4.2612 5.6336 C 0 0 0 0 0 0 -9.9879 3.7974 6.9193 C 0 0 0 0 0 0 -8.7241 4.1358 7.4537 C 0 0 0 0 0 0 -7.8280 4.9297 6.7083 C 0 0 0 0 0 0 -10.9173 2.9720 7.6885 C 0 0 0 0 0 0 -11.5551 1.9558 7.1075 N 0 0 0 0 0 0 -6.7060 6.9618 -2.2819 H 0 0 0 0 0 0 -7.5699 7.4349 -0.8225 H 0 0 0 0 0 0 -5.8132 7.5670 -0.8889 H 0 0 0 0 0 0 -5.6345 5.0640 -1.0575 H 0 0 0 0 0 0 -7.3895 4.9322 -0.9824 H 0 0 0 0 0 0 -3.6067 0.7265 0.2101 H 0 0 0 0 0 0 -1.6856 4.3408 1.6156 H 0 0 0 0 0 0 -0.2053 2.5060 2.5344 H 0 0 0 0 0 0 1.9794 1.4229 2.0740 H 0 0 0 0 0 0 0.3030 -0.0163 -1.6852 H 0 0 0 0 0 0 2.6835 -0.5199 -0.9659 H 0 0 0 0 0 0 3.3150 0.0531 0.5029 H 0 0 0 0 0 0 -6.6926 6.4308 2.5663 H 0 0 0 0 0 0 -6.3224 6.4485 5.2022 H 0 0 0 0 0 0 -7.6937 7.2444 4.4783 H 0 0 0 0 0 0 -9.7283 5.4129 3.9103 H 0 0 0 0 0 0 -11.3128 4.0243 5.2099 H 0 0 0 0 0 0 -8.4235 3.7765 8.4286 H 0 0 0 0 0 0 -6.8589 5.1742 7.1214 H 0 0 0 0 0 0 -11.7595 2.6808 9.5567 H 0 0 0 0 0 0 -11.3203 1.7314 6.1491 H 0 0 0 0 0 0 -12.2272 1.3726 7.5829 H 0 0 0 0 0 0 -11.1386 3.2267 8.9783 N 0 3 0 0 0 0 -10.7058 4.0453 9.3863 H 0 0 0 0 0 0 -0.9096 1.1221 -0.4508 N 0 3 0 0 0 0 -1.6698 1.0520 -1.1296 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 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 56 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 18 1 0 0 0 17 41 1 0 0 0 17 56 2 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 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 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 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 54 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03820532 > 4_S_3_20_6_5 > 26.5266 > 6.13548e-05 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03820532-454 $$$$ ZINC03820584 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.4858 8.1618 8.0845 C 0 0 0 0 0 0 -5.6819 7.7495 6.8687 C 0 0 0 0 0 0 -4.7561 8.6448 6.2968 C 0 0 0 0 0 0 -4.0131 8.2642 5.1624 C 0 0 0 0 0 0 -4.1784 6.9827 4.5936 C 0 0 0 0 0 0 -5.1243 6.0952 5.1600 C 0 0 0 0 0 0 -5.8682 6.4761 6.2942 C 0 0 0 0 0 0 -3.3835 6.5999 3.3784 C 0 0 0 0 0 0 -3.0860 7.4439 2.5356 O 0 0 0 0 0 0 -2.9983 5.3123 3.3514 N 0 0 0 0 0 0 -2.2697 4.6041 2.3577 C 0 0 0 0 0 0 -2.3312 3.1931 2.3969 C 0 0 0 0 0 0 -1.6301 2.4199 1.4505 C 0 0 0 0 0 0 -0.8578 3.0576 0.4614 C 0 0 0 0 0 0 -0.7699 4.4611 0.4230 C 0 0 0 0 0 0 -1.4720 5.2339 1.3690 C 0 0 0 0 0 0 0.0155 2.0806 -0.7631 S 0 0 0 0 0 0 -0.1193 0.6578 -0.4222 O 0 0 0 0 0 0 1.3427 2.6748 -0.9871 O 0 0 0 0 0 0 -0.8976 2.3562 -2.2001 N 0 0 2 0 0 0 -1.8801 1.3681 -2.6783 C 0 0 0 0 0 0 -3.1504 1.3584 -1.8050 C 0 0 0 0 0 0 -3.8676 2.7192 -1.8130 C 0 0 0 0 0 0 -4.1056 0.2443 -2.2540 C 0 0 0 0 0 0 -0.4925 3.4170 -3.1390 C 0 0 0 0 0 0 0.4972 2.9721 -4.2170 C 0 0 0 0 0 0 0.2487 3.1906 -5.4011 O 0 0 0 0 0 0 1.6309 2.4032 -3.7842 N 0 0 0 0 0 0 2.7750 2.6540 -4.5867 O 0 0 0 0 0 0 -7.4092 8.6521 7.7756 H 0 0 0 0 0 0 -6.7434 7.2958 8.6948 H 0 0 0 0 0 0 -5.9205 8.8554 8.7077 H 0 0 0 0 0 0 -4.6146 9.6289 6.7204 H 0 0 0 0 0 0 -3.3102 8.9599 4.7248 H 0 0 0 0 0 0 -5.3022 5.1233 4.7236 H 0 0 0 0 0 0 -6.5893 5.7907 6.7164 H 0 0 0 0 0 0 -3.3246 4.7745 4.1373 H 0 0 0 0 0 0 -2.9223 2.6884 3.1475 H 0 0 0 0 0 0 -1.6838 1.3411 1.4755 H 0 0 0 0 0 0 -0.1604 4.9403 -0.3280 H 0 0 0 0 0 0 -1.3739 6.3082 1.3185 H 0 0 0 0 0 0 -2.1445 1.5695 -3.7180 H 0 0 0 0 0 0 -1.4109 0.3824 -2.6745 H 0 0 0 0 0 0 -2.8634 1.1311 -0.7786 H 0 0 0 0 0 0 -3.2300 3.5120 -1.4214 H 0 0 0 0 0 0 -4.1664 3.0040 -2.8222 H 0 0 0 0 0 0 -4.7653 2.6948 -1.1948 H 0 0 0 0 0 0 -3.6207 -0.7315 -2.2068 H 0 0 0 0 0 0 -4.9889 0.2002 -1.6163 H 0 0 0 0 0 0 -4.4433 0.3978 -3.2796 H 0 0 0 0 0 0 -1.3791 3.8267 -3.6243 H 0 0 0 0 0 0 -0.0453 4.2450 -2.5900 H 0 0 0 0 0 0 1.8673 2.4258 -2.7943 H 0 0 0 0 0 0 3.4186 2.0399 -4.2677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 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 1 0 0 0 10 11 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 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 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 24 50 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 54 1 0 0 0 M END > ZINC03820584 > -7.50309 > 7.6699e-05 > 1 > 20_R_17_25_21 > 20_R_17_25_21 > ZINC03820584-455 $$$$ ZINC03820586 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.7915 6.9779 8.2202 C 0 0 0 0 0 0 -5.3326 7.2073 6.8197 C 0 0 0 0 0 0 -5.6080 8.2778 6.0075 C 0 0 0 0 0 0 -5.0010 8.1753 4.7206 C 0 0 0 0 0 0 -4.2750 7.0247 4.5553 C 0 0 0 0 0 0 -4.3095 6.0490 6.0093 S 0 0 0 0 0 0 -3.4927 6.5578 3.3901 C 0 0 0 0 0 0 -3.2289 7.3475 2.4856 O 0 0 0 0 0 0 -3.1727 5.2513 3.3669 N 0 0 0 0 0 0 -2.4332 4.5274 2.3939 C 0 0 0 0 0 0 -2.6112 3.1269 2.3525 C 0 0 0 0 0 0 -1.9010 2.3444 1.4205 C 0 0 0 0 0 0 -1.0035 2.9624 0.5290 C 0 0 0 0 0 0 -0.7981 4.3535 0.5761 C 0 0 0 0 0 0 -1.5092 5.1352 1.5077 C 0 0 0 0 0 0 -0.1177 1.9761 -0.6790 S 0 0 0 0 0 0 -0.3793 0.5540 -0.4179 O 0 0 0 0 0 0 1.2617 2.4770 -0.7834 O 0 0 0 0 0 0 -0.9020 2.3814 -2.1604 N 0 0 2 0 0 0 -1.9217 1.4976 -2.7512 C 0 0 0 0 0 0 -3.2511 1.5599 -1.9732 C 0 0 0 0 0 0 -3.8531 2.9754 -1.9680 C 0 0 0 0 0 0 -4.2568 0.5496 -2.5416 C 0 0 0 0 0 0 -0.3710 3.4647 -3.0060 C 0 0 0 0 0 0 0.6646 3.0183 -4.0391 C 0 0 0 0 0 0 0.5198 3.3253 -5.2208 O 0 0 0 0 0 0 1.7238 2.3468 -3.5662 N 0 0 0 0 0 0 2.9383 2.5659 -4.2682 O 0 0 0 0 0 0 -6.3745 6.0594 8.2912 H 0 0 0 0 0 0 -4.9409 6.8910 8.8966 H 0 0 0 0 0 0 -6.4162 7.7998 8.5711 H 0 0 0 0 0 0 -6.2151 9.1269 6.2874 H 0 0 0 0 0 0 -5.1098 8.9360 3.9607 H 0 0 0 0 0 0 -3.5499 4.7141 4.1311 H 0 0 0 0 0 0 -3.3008 2.6402 3.0271 H 0 0 0 0 0 0 -2.0437 1.2742 1.3813 H 0 0 0 0 0 0 -0.0934 4.8159 -0.0981 H 0 0 0 0 0 0 -1.3257 6.1997 1.5304 H 0 0 0 0 0 0 -2.0888 1.7593 -3.7977 H 0 0 0 0 0 0 -1.5348 0.4768 -2.7565 H 0 0 0 0 0 0 -3.0617 1.2672 -0.9408 H 0 0 0 0 0 0 -4.7946 3.0008 -1.4189 H 0 0 0 0 0 0 -3.1859 3.6945 -1.4925 H 0 0 0 0 0 0 -4.0495 3.3268 -2.9814 H 0 0 0 0 0 0 -3.8576 -0.4647 -2.5059 H 0 0 0 0 0 0 -5.1862 0.5541 -1.9714 H 0 0 0 0 0 0 -4.5029 0.7732 -3.5803 H 0 0 0 0 0 0 -1.1956 3.9553 -3.5245 H 0 0 0 0 0 0 0.0847 4.2314 -2.3804 H 0 0 0 0 0 0 1.8866 2.2939 -2.5626 H 0 0 0 0 0 0 3.5154 1.8909 -3.9448 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 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 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 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 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 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 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03820586 > -9.2123 > 0.000122151 > 1 > 19_R_16_24_20 > 19_R_16_24_20 > ZINC03820586-456 $$$$ ZINC03820640 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1778 1.0266 -0.9926 C 0 0 0 0 0 0 -1.0090 0.5647 -0.1258 C 0 0 0 0 0 0 -2.3452 0.7076 -0.8859 C 0 0 0 0 0 0 -1.1227 2.6925 1.1628 C 0 0 0 0 0 0 -1.2608 3.3991 2.5000 C 0 0 0 0 0 0 -1.1136 4.8020 2.5521 C 0 0 0 0 0 0 -1.2703 5.4884 3.7709 C 0 0 0 0 0 0 -1.5764 4.7759 4.9447 C 0 0 0 0 0 0 -1.7224 3.3772 4.8999 C 0 0 0 0 0 0 -1.5672 2.6879 3.6791 C 0 0 0 0 0 0 -1.6805 1.1820 3.6536 C 0 0 0 0 0 0 -1.9348 0.5956 2.2468 C 0 0 2 0 0 0 -2.9605 0.8343 1.9610 H 0 0 0 0 0 0 -1.7789 -0.9393 2.3420 C 0 0 0 0 0 0 -0.4081 -1.1865 2.6219 O 0 0 0 0 0 0 -0.0693 -2.5261 2.3744 N 0 0 0 0 0 0 0.7991 -2.7656 1.3795 C 0 0 0 0 0 0 1.0731 -1.8999 0.5479 O 0 0 0 0 0 0 1.4413 -4.1572 1.2849 C 0 0 0 0 0 0 1.2389 -4.9943 2.5429 C 0 0 0 0 0 0 2.2282 -5.0201 3.5485 C 0 0 0 0 0 0 2.0415 -5.7969 4.7093 C 0 0 0 0 0 0 0.8533 -6.5458 4.8888 C 0 0 0 0 0 0 -0.1253 -6.5246 3.8701 C 0 0 0 0 0 0 0.0653 -5.7605 2.7037 C 0 0 0 0 0 0 0.6332 -7.4053 6.1065 C 0 0 0 0 0 0 -0.1615 -8.3432 6.0693 O 0 0 0 0 0 0 1.2894 -7.0288 7.2166 N 0 0 0 0 0 0 0.7922 -7.5487 8.4423 O 0 0 0 0 0 0 0.0866 2.0609 -1.3251 H 0 0 0 0 0 0 1.1269 0.9167 -0.4652 H 0 0 0 0 0 0 0.2520 0.4148 -1.8934 H 0 0 0 0 0 0 -0.8450 -0.5007 -0.0063 H 0 0 0 0 0 0 -2.3161 0.1272 -1.8098 H 0 0 0 0 0 0 -3.1939 0.3327 -0.3140 H 0 0 0 0 0 0 -2.5603 1.7356 -1.1775 H 0 0 0 0 0 0 -0.2475 3.1068 0.6616 H 0 0 0 0 0 0 -1.9932 2.9816 0.5747 H 0 0 0 0 0 0 -0.8862 5.3683 1.6593 H 0 0 0 0 0 0 -1.1584 6.5635 3.8081 H 0 0 0 0 0 0 -1.6952 5.3040 5.8809 H 0 0 0 0 0 0 -1.9470 2.8420 5.8125 H 0 0 0 0 0 0 -2.4783 0.8736 4.3319 H 0 0 0 0 0 0 -0.7543 0.7924 4.0793 H 0 0 0 0 0 0 -2.3962 -1.3427 3.1476 H 0 0 0 0 0 0 -2.1178 -1.4386 1.4325 H 0 0 0 0 0 0 -0.1748 -3.1123 3.1954 H 0 0 0 0 0 0 1.0228 -4.6810 0.4248 H 0 0 0 0 0 0 2.5075 -4.0412 1.0864 H 0 0 0 0 0 0 3.1452 -4.4593 3.4281 H 0 0 0 0 0 0 2.8309 -5.8237 5.4466 H 0 0 0 0 0 0 -1.0240 -7.1181 3.9790 H 0 0 0 0 0 0 -0.6925 -5.7786 1.9326 H 0 0 0 0 0 0 1.7341 -6.1332 7.3437 H 0 0 0 0 0 0 1.4894 -7.4095 9.0649 H 0 0 0 0 0 0 -1.0094 1.2047 1.2341 N 0 3 1 0 0 0 -0.0931 1.0042 1.6162 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 56 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 56 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 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 56 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 17 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03820640 > 12_R_56_14_11_13 > 56_R_12_2_4_57 > 64.8823 > 9.80043e-05 > 1 > 12_R_56_14_11_13 > 56_R_12_2_4_57 > 12_R_56_14_11_13 > 56_R_12_2_4_57 > ZINC03820640-457 $$$$ ZINC03820792 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -9.4272 6.9252 -15.1461 C 0 0 0 0 0 0 -8.2537 6.5473 -14.2352 C 0 0 0 0 0 0 -7.9889 7.6010 -13.1502 C 0 0 0 0 0 0 -6.8131 7.2220 -12.2379 C 0 0 0 0 0 0 -6.5452 8.2735 -11.1518 C 0 0 0 0 0 0 -5.3818 7.8843 -10.2601 C 0 0 0 0 0 0 -4.0706 8.2777 -10.5956 C 0 0 0 0 0 0 -2.9892 7.9091 -9.7721 C 0 0 0 0 0 0 -3.2058 7.1529 -8.5997 C 0 0 0 0 0 0 -4.5219 6.7436 -8.2781 C 0 0 0 0 0 0 -5.6036 7.1117 -9.1022 C 0 0 0 0 0 0 -2.0387 6.7612 -7.7399 C 0 0 0 0 0 0 -0.9367 6.5465 -8.2406 O 0 0 0 0 0 0 -2.2979 6.7625 -6.4211 N 0 0 0 0 0 0 -1.4492 6.4331 -5.3295 C 0 0 0 0 0 0 -1.8765 6.8232 -4.0403 C 0 0 0 0 0 0 -1.0968 6.5210 -2.9061 C 0 0 0 0 0 0 0.1183 5.8282 -3.0602 C 0 0 0 0 0 0 0.5480 5.4147 -4.3344 C 0 0 0 0 0 0 -0.2336 5.7157 -5.4676 C 0 0 0 0 0 0 1.0825 5.3987 -1.6147 S 0 0 0 0 0 0 0.7348 6.3163 -0.5215 O 0 0 0 0 0 0 2.4883 5.2471 -2.0201 O 0 0 0 0 0 0 0.4776 3.7434 -1.1467 C 0 0 0 0 0 0 0.9328 3.3517 0.2744 C 0 0 2 0 0 0 0.4771 4.0596 0.9699 H 0 0 0 0 0 0 2.4597 3.4467 0.5169 C 0 0 0 0 0 0 3.1813 3.0063 -0.6179 O 0 0 0 0 0 0 0.3926 2.0433 0.6557 N 0 0 0 0 0 0 0.8863 0.8124 0.4308 C 0 0 0 0 0 0 0.1638 -0.1858 0.3975 O 0 0 0 0 0 0 -1.0211 2.0476 0.7092 O 0 0 0 0 0 0 -10.3516 7.0309 -14.5774 H 0 0 0 0 0 0 -9.2404 7.8680 -15.6612 H 0 0 0 0 0 0 -9.5916 6.1603 -15.9057 H 0 0 0 0 0 0 -7.3573 6.4117 -14.8421 H 0 0 0 0 0 0 -8.4574 5.5824 -13.7687 H 0 0 0 0 0 0 -8.8881 7.7351 -12.5471 H 0 0 0 0 0 0 -7.7869 8.5641 -13.6213 H 0 0 0 0 0 0 -5.9130 7.0881 -12.8397 H 0 0 0 0 0 0 -7.0130 6.2587 -11.7665 H 0 0 0 0 0 0 -7.4350 8.4140 -10.5367 H 0 0 0 0 0 0 -6.3351 9.2411 -11.6097 H 0 0 0 0 0 0 -3.8873 8.8574 -11.4891 H 0 0 0 0 0 0 -1.9853 8.2082 -10.0411 H 0 0 0 0 0 0 -4.7138 6.1310 -7.4093 H 0 0 0 0 0 0 -6.6040 6.7902 -8.8496 H 0 0 0 0 0 0 -3.2221 7.0886 -6.1905 H 0 0 0 0 0 0 -2.8025 7.3644 -3.9081 H 0 0 0 0 0 0 -1.4191 6.8233 -1.9197 H 0 0 0 0 0 0 1.4771 4.8726 -4.4391 H 0 0 0 0 0 0 0.1208 5.3807 -6.4315 H 0 0 0 0 0 0 0.8252 3.0333 -1.8943 H 0 0 0 0 0 0 -0.6091 3.7760 -1.1924 H 0 0 0 0 0 0 2.7608 2.8827 1.4011 H 0 0 0 0 0 0 2.7436 4.4826 0.7122 H 0 0 0 0 0 0 3.1983 3.7321 -1.2431 H 0 0 0 0 0 0 1.9823 0.8058 0.3331 H 0 0 0 0 0 0 -1.2084 1.1224 0.5649 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 6 1 0 0 0 5 42 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 13 2 0 0 0 12 14 1 0 0 0 14 15 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 2 0 0 0 21 23 2 0 0 0 21 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 27 1 0 0 0 25 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 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03820792 > 25_S_29_24_27_26 > -17.5274 > 9.42961e-05 > 1 > 25_S_29_24_27_26 > 25_S_29_24_27_26 > ZINC03820792-458 $$$$ ZINC03821014 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.4082 10.0525 1.4789 C 0 0 0 0 0 0 -0.3941 9.0690 1.6343 O 0 0 0 0 0 0 -0.4604 7.9322 0.8602 C 0 0 0 0 0 0 0.6811 7.1059 0.8484 C 0 0 0 0 0 0 0.7028 5.9137 0.0997 C 0 0 0 0 0 0 -0.4260 5.5601 -0.6670 C 0 0 0 0 0 0 -1.5913 6.3484 -0.6452 C 0 0 0 0 0 0 -1.6033 7.5416 0.1181 C 0 0 0 0 0 0 -2.6758 5.8670 -1.3421 O 0 0 0 0 0 0 -3.6986 6.7932 -1.6901 C 0 0 0 0 0 0 1.7912 5.1210 0.1332 N 0 0 0 0 0 0 2.0461 3.7771 0.3040 C 0 0 0 0 0 0 3.3240 3.2404 0.2662 C 0 0 0 0 0 0 3.4211 1.8263 0.4538 C 0 0 0 0 0 0 4.4470 0.9660 0.4667 N 0 0 0 0 0 0 3.9123 -0.2949 0.6960 C 0 0 0 0 0 0 2.5527 -0.2240 0.8193 C 0 0 0 0 0 0 2.2156 1.1135 0.6660 N 0 0 0 0 0 0 1.0220 1.7621 0.6883 C 0 0 0 0 0 0 0.9055 3.0394 0.5308 N 0 0 0 0 0 0 -0.1069 1.0575 0.9109 N 0 0 0 0 0 0 -1.4820 1.3575 0.5244 C 0 0 2 0 0 0 -1.4574 1.8130 -0.4682 H 0 0 0 0 0 0 -2.1859 2.3190 1.5102 C 0 0 0 0 0 0 -1.9164 4.2044 0.7329 H 0 0 0 0 0 0 -1.7078 4.1409 2.3761 H 0 0 0 0 0 0 -2.2715 0.0667 0.4188 C 0 0 0 0 0 0 -2.2940 -0.8551 1.4909 C 0 0 0 0 0 0 -3.0312 -2.0499 1.3824 C 0 0 0 0 0 0 -3.7476 -2.3310 0.2039 C 0 0 0 0 0 0 -3.7266 -1.4179 -0.8670 C 0 0 0 0 0 0 -2.9907 -0.2219 -0.7608 C 0 0 0 0 0 0 4.5659 4.0912 0.0802 C 0 0 0 0 0 0 4.5330 5.3084 0.2337 O 0 0 0 0 0 0 5.6965 3.5047 -0.2986 N 0 0 0 0 0 0 -1.5143 10.3588 0.4371 H 0 0 0 0 0 0 -2.3692 9.6962 1.8512 H 0 0 0 0 0 0 -1.1411 10.9380 2.0558 H 0 0 0 0 0 0 1.5444 7.4018 1.4292 H 0 0 0 0 0 0 -0.4049 4.6670 -1.2757 H 0 0 0 0 0 0 -2.4916 8.1527 0.1444 H 0 0 0 0 0 0 -4.2817 7.0905 -0.8178 H 0 0 0 0 0 0 -3.2891 7.6843 -2.1690 H 0 0 0 0 0 0 -4.3833 6.3261 -2.3983 H 0 0 0 0 0 0 2.6703 5.6478 0.1397 H 0 0 0 0 0 0 4.5581 -1.1636 0.7517 H 0 0 0 0 0 0 1.8154 -0.9919 0.9939 H 0 0 0 0 0 0 0.0736 0.0627 0.9687 H 0 0 0 0 0 0 -3.2418 2.4249 1.2542 H 0 0 0 0 0 0 -2.1479 1.9105 2.5214 H 0 0 0 0 0 0 -1.7517 -0.6571 2.4046 H 0 0 0 0 0 0 -3.0497 -2.7554 2.2018 H 0 0 0 0 0 0 -4.3123 -3.2495 0.1199 H 0 0 0 0 0 0 -4.2750 -1.6398 -1.7723 H 0 0 0 0 0 0 -2.9828 0.4628 -1.5972 H 0 0 0 0 0 0 5.7613 2.4932 -0.3521 H 0 0 0 0 0 0 6.5147 4.0801 -0.4351 H 0 0 0 0 0 0 -1.5706 3.6534 1.5055 N 0 3 0 0 0 0 -0.5694 3.5144 1.3317 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 11 1 0 0 0 6 7 2 0 0 0 6 40 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 12 1 0 0 0 11 45 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 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 46 1 0 0 0 17 18 1 0 0 0 17 47 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 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 58 1 0 0 0 25 58 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 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 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 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03821014 > 22_S_21_24_27_23 > -50.7257 > 6.41779e-05 > 1 > 22_S_21_24_27_23 > 22_S_21_24_27_23 > ZINC03821014-459 $$$$ ZINC03821014 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.5969 10.3360 1.1932 C 0 0 0 0 0 0 0.3892 9.3149 1.1101 O 0 0 0 0 0 0 0.0240 8.0874 0.6056 C 0 0 0 0 0 0 1.0688 7.1711 0.3687 C 0 0 0 0 0 0 0.8006 5.8838 -0.1361 C 0 0 0 0 0 0 -0.5302 5.5341 -0.4438 C 0 0 0 0 0 0 -1.5962 6.4057 -0.1640 C 0 0 0 0 0 0 -1.3149 7.6936 0.3534 C 0 0 0 0 0 0 -2.8632 5.9056 -0.3674 O 0 0 0 0 0 0 -3.9162 6.8531 -0.5238 C 0 0 0 0 0 0 1.8024 4.9914 -0.2935 N 0 0 0 0 0 0 1.9763 3.6723 0.0926 C 0 0 0 0 0 0 3.1984 3.0243 0.0331 C 0 0 0 0 0 0 3.1227 1.6786 0.3657 C 0 0 0 0 0 0 3.5058 -0.4734 0.7565 C 0 0 0 0 0 0 2.1725 -0.2663 1.0476 C 0 0 0 0 0 0 2.0120 1.0875 0.7831 N 0 0 0 0 0 0 0.8465 1.8103 0.8772 C 0 0 0 0 0 0 0.8212 3.0635 0.5508 N 0 0 0 0 0 0 -0.3034 1.2532 1.3044 N 0 0 0 0 0 0 -1.5668 1.3369 0.5776 C 0 0 2 0 0 0 -1.3772 1.8044 -0.3918 H 0 0 0 0 0 0 -2.6262 2.1785 1.3245 C 0 0 0 0 0 0 -2.0819 -0.0609 0.3018 C 0 0 0 0 0 0 -2.2969 -0.9710 1.3631 C 0 0 0 0 0 0 -2.7613 -2.2730 1.0953 C 0 0 0 0 0 0 -3.0098 -2.6735 -0.2307 C 0 0 0 0 0 0 -2.7954 -1.7724 -1.2901 C 0 0 0 0 0 0 -2.3322 -0.4692 -1.0260 C 0 0 0 0 0 0 4.4975 3.6213 -0.4482 C 0 0 0 0 0 0 5.2540 2.9411 -1.1262 O 0 0 0 0 0 0 4.8597 4.8409 -0.0491 N 0 0 0 0 0 0 -1.0671 10.5202 0.2261 H 0 0 0 0 0 0 -1.3645 10.0907 1.9280 H 0 0 0 0 0 0 -0.1254 11.2663 1.5108 H 0 0 0 0 0 0 2.0790 7.4813 0.5967 H 0 0 0 0 0 0 -0.7490 4.5758 -0.8899 H 0 0 0 0 0 0 -2.1227 8.3758 0.5696 H 0 0 0 0 0 0 -4.1640 7.3358 0.4224 H 0 0 0 0 0 0 -3.6638 7.6189 -1.2595 H 0 0 0 0 0 0 -4.8139 6.3448 -0.8768 H 0 0 0 0 0 0 2.6431 5.4170 -0.6674 H 0 0 0 0 0 0 4.1123 -1.3780 0.7891 H 0 0 0 0 0 0 1.4068 -0.9645 1.3719 H 0 0 0 0 0 0 -0.1638 0.3064 1.6290 H 0 0 0 0 0 0 -3.5576 2.2136 0.7554 H 0 0 0 0 0 0 -2.8662 1.7155 2.2834 H 0 0 0 0 0 0 -2.7394 3.9956 2.2731 H 0 0 0 0 0 0 -1.2022 3.5116 1.8886 H 0 0 0 0 0 0 -2.1226 -0.6863 2.3910 H 0 0 0 0 0 0 -2.9366 -2.9696 1.9043 H 0 0 0 0 0 0 -3.3713 -3.6724 -0.4362 H 0 0 0 0 0 0 -2.9919 -2.0856 -2.3069 H 0 0 0 0 0 0 -2.1752 0.2032 -1.8579 H 0 0 0 0 0 0 4.3749 5.3936 0.6420 H 0 0 0 0 0 0 5.7598 5.1705 -0.3858 H 0 0 0 0 0 0 -2.1612 3.5541 1.5726 N 0 3 0 0 0 0 -2.2088 4.1066 0.7249 H 0 0 0 0 0 0 4.0693 0.7357 0.3403 N 0 3 0 0 0 0 5.0193 0.8892 0.0005 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 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 11 42 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 17 1 0 0 0 14 59 2 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 44 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 45 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 23 57 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 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 48 57 1 0 0 0 49 57 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC03821014 > 21_S_20_23_24_22 > 43.7578 > 8.86529e-05 > 1 > 21_S_20_23_24_22 > 21_S_20_23_24_22 > ZINC03821014-460 $$$$ ZINC03821284 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.2108 0.8908 -0.7809 C 0 0 0 0 0 0 -1.2273 1.3127 0.1803 N 0 0 0 0 0 0 -1.0337 2.4625 0.8814 C 0 0 0 0 0 0 0.2845 2.8372 1.2473 C 0 0 0 0 0 0 0.5420 4.0390 1.9302 C 0 0 0 0 0 0 -0.5175 4.8959 2.2648 C 0 0 0 0 0 0 -1.8323 4.5416 1.9192 C 0 0 0 0 0 0 -2.1021 3.3389 1.2278 C 0 0 0 0 0 0 -3.5605 3.0026 0.9465 C 0 0 2 0 0 0 -4.1710 3.8884 1.1331 H 0 0 0 0 0 0 -3.9948 1.9330 1.9294 C 0 0 0 0 0 0 -4.8588 2.2731 2.9953 C 0 0 0 0 0 0 -5.2039 1.3143 3.9681 C 0 0 0 0 0 0 -4.6809 0.0099 3.8909 C 0 0 0 0 0 0 -3.8168 -0.3373 2.8347 C 0 0 0 0 0 0 -3.4745 0.6190 1.8569 C 0 0 0 0 0 0 -2.4267 0.0802 0.4944 S 0 0 0 0 0 0 -3.2282 0.0133 -0.7408 O 0 0 0 0 0 0 -1.6509 -1.0938 0.9140 O 0 0 0 0 0 0 -3.8060 2.6168 -0.3980 O 0 0 0 0 0 0 -3.6767 3.6380 -1.3736 C 0 0 0 0 0 0 -3.2297 2.9429 -2.6711 C 0 0 0 0 0 0 -5.3355 1.6823 -3.1247 C 0 0 0 0 0 0 -5.9537 0.2755 -3.1725 C 0 0 0 0 0 0 -5.2536 -0.6008 -4.2210 C 0 0 0 0 0 0 -3.7374 -0.6554 -3.9517 C 0 0 2 0 0 0 -3.5622 -1.1638 -3.0029 H 0 0 0 0 0 0 -3.1633 0.7806 -3.8708 C 0 0 0 0 0 0 -3.0241 -1.4449 -5.0559 C 0 0 0 0 0 0 -2.8011 -0.8903 -6.1295 O 0 0 0 0 0 0 -2.6997 -2.7212 -4.7955 N 0 0 0 0 0 0 -2.6091 -3.5520 -5.9417 O 0 0 0 0 0 0 -0.6422 0.2376 -1.5396 H 0 0 0 0 0 0 0.5707 0.3199 -0.2768 H 0 0 0 0 0 0 0.2475 1.7366 -1.2949 H 0 0 0 0 0 0 1.1276 2.2001 1.0232 H 0 0 0 0 0 0 1.5551 4.2993 2.2042 H 0 0 0 0 0 0 -0.3217 5.8160 2.7986 H 0 0 0 0 0 0 -2.6382 5.2020 2.2061 H 0 0 0 0 0 0 -5.2519 3.2757 3.0857 H 0 0 0 0 0 0 -5.8628 1.5819 4.7833 H 0 0 0 0 0 0 -4.9418 -0.7240 4.6413 H 0 0 0 0 0 0 -3.4186 -1.3402 2.7679 H 0 0 0 0 0 0 -4.6358 4.1428 -1.4943 H 0 0 0 0 0 0 -2.9449 4.3987 -1.0964 H 0 0 0 0 0 0 -3.3925 3.5882 -3.5358 H 0 0 0 0 0 0 -2.1515 2.7906 -2.5975 H 0 0 0 0 0 0 -5.8363 2.2560 -2.3443 H 0 0 0 0 0 0 -5.5174 2.2032 -4.0668 H 0 0 0 0 0 0 -7.0188 0.3445 -3.4007 H 0 0 0 0 0 0 -5.8829 -0.1952 -2.1899 H 0 0 0 0 0 0 -5.4443 -0.2050 -5.2213 H 0 0 0 0 0 0 -5.6778 -1.6064 -4.2080 H 0 0 0 0 0 0 -3.2260 1.2770 -4.8420 H 0 0 0 0 0 0 -2.1029 0.7242 -3.6194 H 0 0 0 0 0 0 -3.0552 -3.2460 -4.0081 H 0 0 0 0 0 0 -2.1606 -4.3306 -5.6455 H 0 0 0 0 0 0 -3.8731 1.6137 -2.8628 N 0 3 1 0 0 0 -3.7546 1.1277 -1.9692 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 17 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 10 1 0 0 0 9 11 1 0 0 0 9 20 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 17 1 0 0 0 17 18 2 0 0 0 17 19 2 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 46 1 0 0 0 22 47 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 58 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 28 1 0 0 0 26 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03821284 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 58_S_22_28_23_59 > 47.1277 > 6.77643e-05 > 1 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 58_S_22_28_23_59 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 58_S_22_28_23_59 > ZINC03821284-461 $$$$ ZINC03822958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -11.8259 1.4279 -4.4240 C 0 0 0 0 0 0 -11.1034 2.5403 -3.9455 C 0 0 0 0 0 0 -10.0644 3.0919 -4.7224 C 0 0 0 0 0 0 -9.7557 2.5251 -5.9751 C 0 0 0 0 0 0 -10.4772 1.4166 -6.4587 C 0 0 0 0 0 0 -11.5150 0.8664 -5.6795 C 0 0 0 0 0 0 -8.4318 3.2085 -6.9701 S 0 0 0 0 0 0 -7.8224 4.3576 -6.2830 O 0 0 0 0 0 0 -8.8621 3.2875 -8.3717 O 0 0 0 0 0 0 -7.2296 1.9703 -6.9649 N 0 0 0 0 0 0 -6.4524 1.5082 -5.9689 C 0 0 0 0 0 0 -5.5074 0.5024 -6.2600 C 0 0 0 0 0 0 -4.6392 0.0228 -5.2601 C 0 0 0 0 0 0 -4.7080 0.5460 -3.9520 C 0 0 0 0 0 0 -5.6683 1.5330 -3.6493 C 0 0 0 0 0 0 -6.5323 2.0115 -4.6516 C 0 0 0 0 0 0 -3.7376 0.0808 -2.8867 C 0 0 0 0 0 0 -2.5229 1.0213 -2.8115 C 0 0 0 0 0 0 -0.3929 1.5121 -1.6103 C 0 0 0 0 0 0 0.3773 1.1676 -0.3159 C 0 0 1 0 0 0 0.8512 0.1886 -0.4188 H 0 0 0 0 0 0 1.4570 2.1971 0.0277 C 0 0 0 0 0 0 2.8193 1.9661 -0.2859 C 0 0 0 0 0 0 3.7927 2.9325 0.0540 C 0 0 0 0 0 0 3.3996 4.1208 0.7054 C 0 0 0 0 0 0 1.1236 3.4064 0.6810 C 0 0 0 0 0 0 4.2754 5.0727 1.0605 N 0 0 0 0 0 0 -0.6172 1.0573 0.6858 O 0 0 0 0 0 0 -12.6285 1.0102 -3.8318 H 0 0 0 0 0 0 -11.3543 2.9751 -2.9883 H 0 0 0 0 0 0 -9.5127 3.9519 -4.3714 H 0 0 0 0 0 0 -10.2347 1.0029 -7.4269 H 0 0 0 0 0 0 -12.0783 0.0204 -6.0479 H 0 0 0 0 0 0 -7.0761 1.5916 -7.8856 H 0 0 0 0 0 0 -5.4333 0.0974 -7.2598 H 0 0 0 0 0 0 -3.9213 -0.7426 -5.5179 H 0 0 0 0 0 0 -5.7511 1.9452 -2.6540 H 0 0 0 0 0 0 -7.2420 2.7833 -4.3944 H 0 0 0 0 0 0 -3.4297 -0.9419 -3.1119 H 0 0 0 0 0 0 -4.2640 0.0432 -1.9310 H 0 0 0 0 0 0 -2.8666 2.0375 -2.6073 H 0 0 0 0 0 0 -2.0218 1.0482 -3.7813 H 0 0 0 0 0 0 -0.7551 2.5409 -1.5533 H 0 0 0 0 0 0 0.2581 1.4529 -2.4846 H 0 0 0 0 0 0 3.1316 1.0538 -0.7758 H 0 0 0 0 0 0 4.8319 2.7425 -0.1855 H 0 0 0 0 0 0 0.1149 3.6732 0.9794 H 0 0 0 0 0 0 4.0084 5.9193 1.5444 H 0 0 0 0 0 0 5.2697 4.9846 0.8931 H 0 0 0 0 0 0 -0.2298 0.7539 1.5033 H 0 0 0 0 0 0 -1.5578 0.6091 -1.7686 N 0 3 0 0 0 0 -1.2467 -0.3353 -1.9435 H 0 0 0 0 0 0 -2.0102 0.6208 -0.8587 H 0 0 0 0 0 0 2.0907 4.3049 0.9846 N 0 3 0 0 0 0 1.7933 5.1608 1.4641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 26 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 27 1 0 0 0 25 54 2 0 0 0 26 47 1 0 0 0 26 54 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 51 1 54 1 M END > ZINC03822958 > 20_R_28_19_22_21 > 74.6372 > 5.45008e-05 > 1 > 20_R_28_19_22_21 > 20_R_28_19_22_21 > ZINC03822958-462 $$$$ ZINC03823293 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -4.7645 -0.7910 3.5364 C 0 0 0 0 0 0 -3.7711 -0.4786 4.4843 C 0 0 0 0 0 0 -3.3346 0.8520 4.6364 C 0 0 0 0 0 0 -3.8788 1.8735 3.8322 C 0 0 0 0 0 0 -4.8946 1.5597 2.9017 C 0 0 0 0 0 0 -5.3328 0.2299 2.7507 C 0 0 0 0 0 0 -3.4332 3.1593 3.9768 O 0 0 0 0 0 0 -2.9108 4.0894 2.7503 P 0 0 0 0 0 0 -2.7487 3.3520 1.4543 O 0 0 0 0 0 0 -1.3079 4.8208 3.3663 C 0 0 2 0 0 0 -1.4827 5.1965 4.3766 H 0 0 0 0 0 0 -0.8470 5.9693 2.4576 C 0 0 0 0 0 0 0.0610 5.3102 1.4300 C 0 0 0 0 0 0 0.7167 4.1705 2.2068 C 0 0 0 0 0 0 -0.1840 3.8718 3.3255 N 0 0 0 0 0 0 0.0355 2.9633 4.2990 C 0 0 0 0 0 0 -0.7077 2.8484 5.2685 O 0 0 0 0 0 0 1.2479 2.0147 4.2605 C 0 0 2 0 0 0 2.0472 2.4163 3.6373 H 0 0 0 0 0 0 0.8694 0.5842 3.7705 C 0 0 0 0 0 0 0.4954 0.4163 2.2755 C 0 0 0 0 0 0 -1.0088 0.5766 1.9749 C 0 0 0 0 0 0 -1.3622 0.5760 0.4723 C 0 0 0 0 0 0 -3.9649 5.3263 2.7457 O 0 0 0 0 0 0 -4.1752 6.1890 3.7882 C 0 0 0 0 0 0 -4.7052 5.7385 5.0174 C 0 0 0 0 0 0 -4.9068 6.6452 6.0759 C 0 0 0 0 0 0 -4.5901 8.0067 5.9087 C 0 0 0 0 0 0 -4.0810 8.4634 4.6783 C 0 0 0 0 0 0 -3.8795 7.5576 3.6193 C 0 0 0 0 0 0 -5.1223 -1.8085 3.4443 H 0 0 0 0 0 0 -3.3686 -1.2587 5.1160 H 0 0 0 0 0 0 -2.5967 1.0896 5.3882 H 0 0 0 0 0 0 -5.3623 2.3423 2.3191 H 0 0 0 0 0 0 -6.1342 -0.0045 2.0624 H 0 0 0 0 0 0 -0.2821 6.6980 3.0411 H 0 0 0 0 0 0 -1.6725 6.5050 1.9873 H 0 0 0 0 0 0 0.7851 6.0063 1.0020 H 0 0 0 0 0 0 -0.5364 4.9134 0.6070 H 0 0 0 0 0 0 1.6834 4.5046 2.5889 H 0 0 0 0 0 0 0.8837 3.3136 1.5558 H 0 0 0 0 0 0 0.0739 0.1643 4.3909 H 0 0 0 0 0 0 1.7319 -0.0622 3.9447 H 0 0 0 0 0 0 0.7835 -0.5898 1.9623 H 0 0 0 0 0 0 1.0970 1.0830 1.6579 H 0 0 0 0 0 0 -1.5632 -0.2186 2.4772 H 0 0 0 0 0 0 -1.3571 1.5021 2.4198 H 0 0 0 0 0 0 -0.7088 1.2639 -0.0672 H 0 0 0 0 0 0 -1.2069 -0.4151 0.0420 H 0 0 0 0 0 0 -2.8596 1.9593 0.6214 H 0 0 0 0 0 0 -2.9724 1.0341 -0.7424 H 0 0 0 0 0 0 0.9654 1.7419 6.2413 H 0 0 0 0 0 0 2.4724 1.2292 5.7563 H 0 0 0 0 0 0 -4.9772 4.7030 5.1596 H 0 0 0 0 0 0 -5.3187 6.3014 7.0145 H 0 0 0 0 0 0 -4.7555 8.7048 6.7182 H 0 0 0 0 0 0 -3.8583 9.5131 4.5447 H 0 0 0 0 0 0 -3.5062 7.9243 2.6741 H 0 0 0 0 0 0 -2.7562 1.0057 0.2437 N 0 3 0 0 0 0 -3.4133 0.4044 0.7193 H 0 0 0 0 0 0 1.7626 1.9379 5.6454 N 0 3 0 0 0 0 2.1241 2.8381 5.9287 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 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 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 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 61 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 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 59 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 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 58 1 0 0 0 50 59 1 0 0 0 51 59 1 0 0 0 52 61 1 0 0 0 53 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 > ZINC03823293 > 10_R_8_15_12_11 > 18_S_61_16_20_19 > 50.5033 > 0.000110758 > 1 > 10_R_8_15_12_11 > 18_S_61_16_20_19 > 10_R_8_15_12_11 > 18_S_61_16_20_19 > ZINC03823293-463 $$$$ ZINC03823295 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.6237 5.9512 -3.4059 C 0 0 0 0 0 0 2.3494 4.6784 -3.9424 C 0 0 0 0 0 0 1.0163 4.2539 -4.1031 C 0 0 0 0 0 0 -0.0457 5.0978 -3.7205 C 0 0 0 0 0 0 0.2308 6.3776 -3.1943 C 0 0 0 0 0 0 1.5644 6.8020 -3.0352 C 0 0 0 0 0 0 -1.3320 4.6657 -3.8803 O 0 0 0 0 0 0 -2.3816 4.4408 -2.6624 P 0 0 0 0 0 0 -2.5510 5.5663 -1.6796 O 0 0 0 0 0 0 -1.7478 2.9112 -1.7900 C 0 0 2 0 0 0 -0.6680 3.0311 -1.8851 H 0 0 0 0 0 0 -2.0762 1.5445 -2.4118 C 0 0 0 0 0 0 -1.2842 0.4398 -1.6829 C 0 0 0 0 0 0 -1.4481 0.5235 -0.1497 C 0 0 0 0 0 0 -1.1879 1.9460 0.3978 C 0 0 0 0 0 0 -2.0097 2.9053 -0.3456 N 0 0 0 0 0 0 -3.2019 3.3122 0.1290 C 0 0 0 0 0 0 -4.2621 3.1999 -0.4804 O 0 0 0 0 0 0 -3.1948 4.2807 1.3098 C 0 0 2 0 0 0 -2.1663 4.4471 1.6358 H 0 0 0 0 0 0 -4.0534 3.7393 2.4850 C 0 0 0 0 0 0 -3.9678 4.5416 3.8049 C 0 0 0 0 0 0 -4.7633 3.8769 4.9533 C 0 0 0 0 0 0 -4.6666 4.6297 6.2997 C 0 0 0 0 0 0 -3.7548 3.9502 -3.3841 O 0 0 0 0 0 0 -3.8921 3.5861 -4.6972 C 0 0 0 0 0 0 -3.6078 4.4931 -5.7417 C 0 0 0 0 0 0 -3.7657 4.0992 -7.0844 C 0 0 0 0 0 0 -4.2217 2.8028 -7.3899 C 0 0 0 0 0 0 -4.5271 1.9025 -6.3515 C 0 0 0 0 0 0 -4.3681 2.2958 -5.0086 C 0 0 0 0 0 0 3.6478 6.2809 -3.2951 H 0 0 0 0 0 0 3.1633 4.0334 -4.2433 H 0 0 0 0 0 0 0.8130 3.2821 -4.5302 H 0 0 0 0 0 0 -0.5759 7.0433 -2.9231 H 0 0 0 0 0 0 1.7781 7.7862 -2.6428 H 0 0 0 0 0 0 -1.8313 1.5439 -3.4753 H 0 0 0 0 0 0 -3.1468 1.3495 -2.3382 H 0 0 0 0 0 0 -1.5948 -0.5431 -2.0417 H 0 0 0 0 0 0 -0.2262 0.5296 -1.9354 H 0 0 0 0 0 0 -2.4593 0.2093 0.1143 H 0 0 0 0 0 0 -0.7773 -0.1914 0.3301 H 0 0 0 0 0 0 -0.1336 2.2028 0.2774 H 0 0 0 0 0 0 -1.3896 1.9748 1.4699 H 0 0 0 0 0 0 -5.0966 3.6514 2.1726 H 0 0 0 0 0 0 -3.7327 2.7156 2.6926 H 0 0 0 0 0 0 -2.9211 4.6356 4.1015 H 0 0 0 0 0 0 -4.3362 5.5566 3.6484 H 0 0 0 0 0 0 -5.8105 3.7926 4.6550 H 0 0 0 0 0 0 -4.4024 2.8546 5.0845 H 0 0 0 0 0 0 -3.6223 4.7148 6.6073 H 0 0 0 0 0 0 -5.0443 5.6480 6.1886 H 0 0 0 0 0 0 -5.3325 4.4825 8.2405 H 0 0 0 0 0 0 -6.4066 3.8992 7.1489 H 0 0 0 0 0 0 -4.6725 5.3654 0.4289 H 0 0 0 0 0 0 -3.6834 6.3311 1.3740 H 0 0 0 0 0 0 -3.2646 5.4941 -5.5243 H 0 0 0 0 0 0 -3.5412 4.7927 -7.8828 H 0 0 0 0 0 0 -4.3458 2.5022 -8.4214 H 0 0 0 0 0 0 -4.8892 0.9120 -6.5881 H 0 0 0 0 0 0 -4.6187 1.6016 -4.2204 H 0 0 0 0 0 0 -5.4237 3.9575 7.3796 N 0 3 0 0 0 0 -5.0681 3.0247 7.5412 H 0 0 0 0 0 0 -3.7311 5.5422 0.7532 N 0 3 0 0 0 0 -3.2056 5.7409 -0.1100 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 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 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 1 0 0 0 13 39 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 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 64 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 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 62 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 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 53 62 1 0 0 0 54 62 1 0 0 0 55 64 1 0 0 0 56 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 > ZINC03823295 > 10_R_8_16_12_11 > 19_S_64_17_21_20 > 69.9482 > 8.64269e-05 > 1 > 10_R_8_16_12_11 > 19_S_64_17_21_20 > 10_R_8_16_12_11 > 19_S_64_17_21_20 > ZINC03823295-464 $$$$ ZINC03825315 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.2430 5.4795 1.0586 C 0 0 0 0 0 0 3.6811 4.0543 0.7189 C 0 0 0 0 0 0 2.5162 3.2483 0.6218 O 0 0 0 0 0 0 2.6536 1.8906 0.4199 C 0 0 0 0 0 0 3.8960 1.2707 0.1335 C 0 0 0 0 0 0 3.9752 -0.1160 -0.0979 C 0 0 0 0 0 0 2.8157 -0.9156 -0.0624 C 0 0 0 0 0 0 1.5765 -0.3087 0.2429 C 0 0 0 0 0 0 1.4928 1.0791 0.4796 C 0 0 0 0 0 0 0.1488 1.6431 0.7917 C 0 0 0 0 0 0 -0.8932 1.4447 -0.1241 N 0 0 0 0 0 0 -0.7033 0.9560 -0.9814 H 0 0 0 0 0 0 -2.1520 1.8691 0.0416 C 0 0 0 0 0 0 -3.0320 1.6460 -0.7876 O 0 0 0 0 0 0 -2.4074 2.6235 1.3086 C 0 0 0 0 0 0 -3.6812 3.1445 1.6183 C 0 0 0 0 0 0 -3.8744 3.8518 2.8210 C 0 0 0 0 0 0 -2.7964 4.0365 3.7089 C 0 0 0 0 0 0 -1.5250 3.5148 3.3978 C 0 0 0 0 0 0 -1.3226 2.8051 2.1968 C 0 0 0 0 0 0 -0.0491 2.2904 1.9048 N 0 0 0 0 0 0 2.9592 -2.3125 -0.2892 N 0 0 0 0 0 0 2.0313 -3.1658 -0.7584 C 0 0 0 0 0 0 0.9131 -2.8308 -1.1364 O 0 0 0 0 0 0 2.4159 -4.6421 -0.8585 C 0 0 0 0 0 0 0.9248 -5.6110 -2.6010 C 0 0 0 0 0 0 -0.5573 -5.9343 -2.8644 C 0 0 0 0 0 0 -1.3364 -5.1562 -1.9809 O 0 0 0 0 0 0 1.1703 -6.7613 -0.3942 C 0 0 0 0 0 0 0.9258 -6.5329 1.1094 C 0 0 0 0 0 0 -0.0639 -5.5344 1.2443 O 0 0 0 0 0 0 2.5874 5.8817 0.2859 H 0 0 0 0 0 0 2.6986 5.5049 2.0031 H 0 0 0 0 0 0 4.1026 6.1438 1.1487 H 0 0 0 0 0 0 4.3438 3.6785 1.5001 H 0 0 0 0 0 0 4.2259 4.0532 -0.2262 H 0 0 0 0 0 0 4.8089 1.8439 0.0774 H 0 0 0 0 0 0 4.9407 -0.5493 -0.3159 H 0 0 0 0 0 0 0.6739 -0.8975 0.3203 H 0 0 0 0 0 0 -4.5056 3.0040 0.9332 H 0 0 0 0 0 0 -4.8481 4.2548 3.0606 H 0 0 0 0 0 0 -2.9437 4.5813 4.6301 H 0 0 0 0 0 0 -0.7030 3.6630 4.0833 H 0 0 0 0 0 0 3.8828 -2.6781 -0.1131 H 0 0 0 0 0 0 3.1783 -4.7794 -1.6266 H 0 0 0 0 0 0 2.8734 -4.9225 0.0896 H 0 0 0 0 0 0 1.1409 -4.6610 -3.0934 H 0 0 0 0 0 0 1.5768 -6.3516 -3.0664 H 0 0 0 0 0 0 -0.8191 -5.7010 -3.8984 H 0 0 0 0 0 0 -0.7800 -6.9916 -2.7129 H 0 0 0 0 0 0 -2.2438 -5.1444 -2.2686 H 0 0 0 0 0 0 0.3444 -7.3690 -0.7638 H 0 0 0 0 0 0 2.0776 -7.3439 -0.5605 H 0 0 0 0 0 0 0.5915 -7.4571 1.5851 H 0 0 0 0 0 0 1.8314 -6.2200 1.6309 H 0 0 0 0 0 0 -0.3863 -5.5130 2.1400 H 0 0 0 0 0 0 1.2164 -5.4789 -1.1467 N 0 3 0 0 0 0 0.4170 -4.9449 -0.7926 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 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 22 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 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 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 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 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 29 57 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 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03825315 > 1.46557 > 7.84976e-05 > 1 > ZINC03825315-465 $$$$ ZINC03829686 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.4760 6.9064 3.2728 C 0 0 0 0 0 0 -5.0205 7.6132 2.0019 C 0 0 0 0 0 0 -3.9055 7.2161 1.3486 C 0 0 0 0 0 0 -3.5355 7.9470 0.1644 C 0 0 0 0 0 0 -4.2546 8.9660 -0.2697 C 0 0 0 0 0 0 -5.4586 9.4377 0.3985 C 0 0 0 0 0 0 -6.0976 10.4153 -0.0018 O 0 0 0 0 0 0 -5.7963 8.7274 1.5264 N 0 0 0 0 0 0 -7.0499 9.1193 2.2040 C 0 0 0 0 0 0 -6.8019 10.2495 3.2076 C 0 0 0 0 0 0 -5.7668 10.2804 3.8707 O 0 0 0 0 0 0 -7.7591 11.1851 3.3075 N 0 0 0 0 0 0 -7.7018 12.4667 4.0186 C 0 0 0 0 0 0 -6.3115 13.0848 4.1854 C 0 0 0 0 0 0 -5.6239 12.9374 5.4098 C 0 0 0 0 0 0 -4.3215 13.4593 5.5506 C 0 0 0 0 0 0 -3.7227 14.1191 4.4590 C 0 0 0 0 0 0 -5.6602 13.7533 3.1205 C 0 0 0 0 0 0 -6.2885 13.9268 1.7486 C 0 0 0 0 0 0 -2.4825 14.6230 4.5223 N 0 0 0 0 0 0 -3.6360 9.4833 -1.3845 N 0 0 0 0 0 0 -3.9838 10.2680 -1.9116 H 0 0 0 0 0 0 -2.5221 8.7814 -1.6245 C 0 0 0 0 0 0 -1.7166 9.0028 -2.5189 O 0 0 0 0 0 0 -2.4486 7.8155 -0.6823 N 0 0 0 0 0 0 -1.3974 6.8126 -0.5224 C 0 0 0 0 0 0 -0.2236 7.3529 0.3098 C 0 0 0 0 0 0 0.8067 6.2796 0.5960 C 0 0 0 0 0 0 1.9638 6.1546 -0.1935 C 0 0 0 0 0 0 2.8738 5.1264 0.1070 C 0 0 0 0 0 0 2.5879 4.2685 1.1824 C 0 0 0 0 0 0 1.4027 4.4725 1.9092 C 0 0 0 0 0 0 0.5257 5.4569 1.6262 N 0 0 0 0 0 0 -6.3427 6.2748 3.0750 H 0 0 0 0 0 0 -4.6853 6.2607 3.6576 H 0 0 0 0 0 0 -5.7191 7.6076 4.0708 H 0 0 0 0 0 0 -3.3080 6.3861 1.7015 H 0 0 0 0 0 0 -7.8047 9.4244 1.4765 H 0 0 0 0 0 0 -7.5150 8.2840 2.7235 H 0 0 0 0 0 0 -8.5843 11.0336 2.7444 H 0 0 0 0 0 0 -8.3498 13.1776 3.5052 H 0 0 0 0 0 0 -8.1496 12.3215 5.0027 H 0 0 0 0 0 0 -6.0811 12.3964 6.2256 H 0 0 0 0 0 0 -3.8033 13.3217 6.4894 H 0 0 0 0 0 0 -7.1991 14.5230 1.8138 H 0 0 0 0 0 0 -5.6137 14.4250 1.0521 H 0 0 0 0 0 0 -6.5433 12.9563 1.3200 H 0 0 0 0 0 0 -2.0264 15.0514 3.7304 H 0 0 0 0 0 0 -1.9044 14.5140 5.3440 H 0 0 0 0 0 0 -1.0378 6.5001 -1.5046 H 0 0 0 0 0 0 -1.8078 5.9175 -0.0543 H 0 0 0 0 0 0 -0.5839 7.7453 1.2616 H 0 0 0 0 0 0 0.2555 8.1850 -0.2077 H 0 0 0 0 0 0 2.1490 6.8258 -1.0199 H 0 0 0 0 0 0 3.7726 4.9967 -0.4782 H 0 0 0 0 0 0 3.2604 3.4653 1.4446 H 0 0 0 0 0 0 1.1516 3.8293 2.7397 H 0 0 0 0 0 0 -4.4120 14.2460 3.3048 N 0 3 0 0 0 0 -3.9845 14.7138 2.5037 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 25 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 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 18 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 20 1 0 0 0 17 58 2 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 45 1 0 0 0 19 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 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 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 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 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03829686 > -16.5156 > 0.000104695 > 1 > ZINC03829686-466 $$$$ ZINC03831757 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.9632 3.7817 -3.7189 C 0 0 0 0 0 0 -3.5018 3.4591 -2.3301 C 0 0 0 0 0 0 -4.2946 4.3256 -1.6749 C 0 0 0 0 0 0 -4.7882 3.9888 -0.3635 C 0 0 0 0 0 0 -4.4604 2.8158 0.2144 C 0 0 0 0 0 0 -3.5838 1.8586 -0.4795 C 0 0 0 0 0 0 -3.2561 0.7914 0.0560 O 0 0 0 0 0 0 -3.1399 2.2193 -1.7254 N 0 0 0 0 0 0 -2.3492 1.2167 -2.4694 C 0 0 0 0 0 0 -0.8615 1.3247 -2.1265 C 0 0 0 0 0 0 -0.2865 2.4110 -2.1343 O 0 0 0 0 0 0 -0.2370 0.1894 -1.7845 N 0 0 0 0 0 0 1.1596 0.1007 -1.3706 C 0 0 0 0 0 0 1.3263 0.1346 0.1684 C 0 0 0 0 0 0 0.6979 1.3900 0.8191 C 0 0 0 0 0 0 0.9364 1.4531 2.3345 C 0 0 0 0 0 0 2.4366 1.3775 2.6625 C 0 0 0 0 0 0 3.0458 0.0947 2.0657 C 0 0 0 0 0 0 2.8186 0.0302 0.5459 C 0 0 0 0 0 0 -4.9016 2.4112 1.4664 N 0 0 0 0 0 0 -5.9281 3.0213 2.2981 C 0 0 0 0 0 0 -5.3324 4.0590 3.2591 C 0 0 0 0 0 0 -6.3901 4.6944 4.1400 C 0 0 0 0 0 0 -7.0268 5.8863 3.7339 C 0 0 0 0 0 0 -8.0136 6.4738 4.5491 C 0 0 0 0 0 0 -8.3679 5.8722 5.7719 C 0 0 0 0 0 0 -7.7352 4.6820 6.1797 C 0 0 0 0 0 0 -6.7480 4.0936 5.3656 C 0 0 0 0 0 0 -3.5030 3.2199 -4.4816 H 0 0 0 0 0 0 -3.0898 4.8414 -3.9436 H 0 0 0 0 0 0 -1.8980 3.5724 -3.8101 H 0 0 0 0 0 0 -4.5707 5.2692 -2.1252 H 0 0 0 0 0 0 -5.4296 4.6938 0.1439 H 0 0 0 0 0 0 -2.4642 1.3194 -3.5463 H 0 0 0 0 0 0 -2.7111 0.2066 -2.2693 H 0 0 0 0 0 0 -0.7802 -0.6613 -1.7896 H 0 0 0 0 0 0 1.5649 -0.8311 -1.7673 H 0 0 0 0 0 0 1.7427 0.8990 -1.8357 H 0 0 0 0 0 0 0.8142 -0.7407 0.5726 H 0 0 0 0 0 0 1.0944 2.2878 0.3410 H 0 0 0 0 0 0 -0.3786 1.4080 0.6430 H 0 0 0 0 0 0 0.3952 0.6327 2.8097 H 0 0 0 0 0 0 0.5003 2.3767 2.7196 H 0 0 0 0 0 0 2.9343 2.2412 2.2156 H 0 0 0 0 0 0 2.6045 -0.7909 2.5270 H 0 0 0 0 0 0 4.1179 0.0472 2.2648 H 0 0 0 0 0 0 3.2338 -0.8999 0.1536 H 0 0 0 0 0 0 3.3741 0.8349 0.0602 H 0 0 0 0 0 0 2.2711 2.3058 4.4786 H 0 0 0 0 0 0 2.2083 0.6626 4.5714 H 0 0 0 0 0 0 -4.6271 1.4626 1.7008 H 0 0 0 0 0 0 -6.7000 3.4747 1.6743 H 0 0 0 0 0 0 -6.4240 2.2338 2.8674 H 0 0 0 0 0 0 -4.5754 3.5947 3.8918 H 0 0 0 0 0 0 -4.8215 4.8408 2.6956 H 0 0 0 0 0 0 -6.7645 6.3547 2.7960 H 0 0 0 0 0 0 -8.5010 7.3861 4.2359 H 0 0 0 0 0 0 -9.1264 6.3230 6.3960 H 0 0 0 0 0 0 -8.0101 4.2205 7.1173 H 0 0 0 0 0 0 -6.2711 3.1787 5.6861 H 0 0 0 0 0 0 2.6584 1.4448 4.1181 N 0 3 0 0 0 0 3.6490 1.4222 4.3149 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 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 61 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 20 21 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 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 49 61 1 0 0 0 50 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03831757 > 23.3528 > 7.28704e-05 > 1 > ZINC03831757-467 $$$$ ZINC03838485 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 2.3650 2.0051 -0.4735 C 0 0 0 0 0 0 0.9394 1.4542 -0.6765 C 0 0 0 0 0 0 0.3477 1.9548 -2.0057 C 0 0 0 0 0 0 0.0021 1.6969 0.5427 C 0 0 2 0 0 0 -0.9563 1.2270 0.3133 H 0 0 0 0 0 0 -0.2959 3.1602 0.9081 C 0 0 0 0 0 0 0.2485 3.7521 1.8437 O 0 0 0 0 0 0 -1.2084 3.6918 0.0861 O 0 0 0 0 0 0 -1.6047 5.0383 0.2749 C 0 0 0 0 0 0 0.5270 1.0316 1.7274 N 0 0 0 0 0 0 0.3365 -0.2509 2.0483 C 0 0 0 0 0 0 -0.2841 -1.0113 1.3099 O 0 0 0 0 0 0 0.9313 -0.6135 3.3327 C 0 0 0 0 0 0 0.5294 -1.7666 3.9119 C 0 0 0 0 0 0 1.0255 -2.2845 5.2599 C 0 0 2 0 0 0 0.1500 -2.3846 5.9048 H 0 0 0 0 0 0 2.0137 -1.3101 5.9472 C 0 0 2 0 0 0 1.4507 -0.5931 6.5485 H 0 0 0 0 0 0 2.8797 -0.5444 4.9366 C 0 0 1 0 0 0 3.4748 -1.2573 4.3609 H 0 0 0 0 0 0 2.0073 0.2666 3.9724 C 0 0 0 0 0 0 3.7622 0.3018 5.6547 O 0 0 0 0 0 0 2.9367 -1.9822 6.7837 O 0 0 0 0 0 0 1.6375 -3.6053 5.1813 N 0 0 0 0 0 0 1.0134 -4.7446 4.8821 C 0 0 0 0 0 0 -0.1551 -4.7811 4.5113 O 0 0 0 0 0 0 1.8056 -5.8111 5.0626 N 0 0 0 0 0 0 1.5249 -7.1882 4.8322 C 0 0 0 0 0 0 0.4568 -7.6503 4.0232 C 0 0 0 0 0 0 0.2552 -9.0310 3.8293 C 0 0 0 0 0 0 1.1193 -9.9639 4.4329 C 0 0 0 0 0 0 2.1884 -9.5144 5.2282 C 0 0 0 0 0 0 2.3913 -8.1346 5.4232 C 0 0 0 0 0 0 3.0250 -10.4086 5.8052 F 0 0 0 0 0 0 2.3664 3.0900 -0.3636 H 0 0 0 0 0 0 2.8371 1.5801 0.4123 H 0 0 0 0 0 0 3.0021 1.7605 -1.3240 H 0 0 0 0 0 0 1.0330 0.3723 -0.7865 H 0 0 0 0 0 0 -0.6577 1.5612 -2.1602 H 0 0 0 0 0 0 0.2902 3.0428 -2.0429 H 0 0 0 0 0 0 0.9562 1.6315 -2.8509 H 0 0 0 0 0 0 -2.0444 5.1793 1.2632 H 0 0 0 0 0 0 -0.7528 5.7120 0.1738 H 0 0 0 0 0 0 -2.3487 5.3152 -0.4719 H 0 0 0 0 0 0 0.9795 1.6410 2.3924 H 0 0 0 0 0 0 -0.2243 -2.3792 3.4316 H 0 0 0 0 0 0 2.6477 0.7028 3.2043 H 0 0 0 0 0 0 1.5154 1.0879 4.4961 H 0 0 0 0 0 0 4.3623 0.7059 5.0442 H 0 0 0 0 0 0 3.5903 -1.3143 6.9681 H 0 0 0 0 0 0 2.5549 -3.6211 5.6047 H 0 0 0 0 0 0 2.7105 -5.6140 5.4521 H 0 0 0 0 0 0 -0.2201 -6.9645 3.5346 H 0 0 0 0 0 0 -0.5644 -9.3721 3.2138 H 0 0 0 0 0 0 0.9675 -11.0231 4.2861 H 0 0 0 0 0 0 3.2188 -7.8162 6.0391 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 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 42 1 0 0 0 9 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 21 1 0 0 0 13 14 2 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 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 47 1 0 0 0 21 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 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 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 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC03838485 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 > -50.9681 > 0.000114915 > 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 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 > ZINC03838485-468 $$$$ ZINC03838486 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -6.2542 -1.3373 -1.0675 C 0 0 0 0 0 0 -4.8996 -0.6862 -0.8807 C 0 0 0 0 0 0 -4.5457 0.4472 -1.6387 C 0 0 0 0 0 0 -3.2861 1.0513 -1.4619 C 0 0 0 0 0 0 -2.3618 0.5295 -0.5313 C 0 0 0 0 0 0 -2.7280 -0.6028 0.2364 C 0 0 0 0 0 0 -3.9879 -1.2062 0.0591 C 0 0 0 0 0 0 -1.1190 1.2088 -0.4013 N 0 0 0 0 0 0 0.0172 0.7954 0.1776 C 0 0 0 0 0 0 0.2038 -0.3090 0.6777 O 0 0 0 0 0 0 0.9669 1.7301 0.1285 N 0 0 0 0 0 0 2.3642 1.5573 0.5064 C 0 0 2 0 0 0 2.7209 0.6685 -0.0182 H 0 0 0 0 0 0 2.5604 1.3027 1.9992 C 0 0 0 0 0 0 3.3137 2.0677 2.8203 C 0 0 0 0 0 0 4.0014 3.3383 2.3167 C 0 0 0 0 0 0 3.3138 3.8732 1.0559 C 0 0 2 0 0 0 2.3186 4.2370 1.3227 H 0 0 0 0 0 0 3.1797 2.7707 -0.0043 C 0 0 2 0 0 0 4.1770 2.4352 -0.2968 H 0 0 0 0 0 0 2.5675 3.4029 -1.1128 O 0 0 0 0 0 0 4.0500 4.9474 0.4949 O 0 0 0 0 0 0 3.4173 1.6683 4.2220 C 0 0 0 0 0 0 2.6741 0.8742 4.7924 O 0 0 0 0 0 0 4.4338 2.2586 4.8591 N 0 0 0 0 0 0 4.8459 1.9909 6.2326 C 0 0 2 0 0 0 4.3818 1.0573 6.5563 H 0 0 0 0 0 0 4.3669 3.1271 7.1873 C 0 0 0 0 0 0 2.8538 3.4047 7.0767 C 0 0 0 0 0 0 4.7216 2.8613 8.6634 C 0 0 0 0 0 0 6.3677 1.7750 6.2158 C 0 0 0 0 0 0 7.1248 2.3259 5.4129 O 0 0 0 0 0 0 6.7489 0.9291 7.1807 O 0 0 0 0 0 0 8.1219 0.6075 7.3121 C 0 0 0 0 0 0 -6.6190 -1.1946 -2.0850 H 0 0 0 0 0 0 -6.1988 -2.4097 -0.8783 H 0 0 0 0 0 0 -6.9783 -0.9034 -0.3777 H 0 0 0 0 0 0 -5.2378 0.8585 -2.3590 H 0 0 0 0 0 0 -3.0356 1.9182 -2.0552 H 0 0 0 0 0 0 -2.0618 -1.0252 0.9738 H 0 0 0 0 0 0 -4.2479 -2.0705 0.6528 H 0 0 0 0 0 0 -1.0789 2.1128 -0.8362 H 0 0 0 0 0 0 0.8205 2.5771 -0.4023 H 0 0 0 0 0 0 2.0715 0.4154 2.3837 H 0 0 0 0 0 0 3.9762 4.1132 3.0842 H 0 0 0 0 0 0 5.0488 3.1076 2.1154 H 0 0 0 0 0 0 3.0433 4.2248 -1.1850 H 0 0 0 0 0 0 4.0486 5.6701 1.1061 H 0 0 0 0 0 0 5.0701 2.8279 4.3226 H 0 0 0 0 0 0 4.8814 4.0447 6.8967 H 0 0 0 0 0 0 2.2725 2.5021 7.2712 H 0 0 0 0 0 0 2.5346 4.1649 7.7900 H 0 0 0 0 0 0 2.5770 3.7675 6.0871 H 0 0 0 0 0 0 5.7987 2.8120 8.8233 H 0 0 0 0 0 0 4.3457 3.6552 9.3095 H 0 0 0 0 0 0 4.2895 1.9217 9.0101 H 0 0 0 0 0 0 8.2631 -0.0899 8.1377 H 0 0 0 0 0 0 8.5004 0.1399 6.4021 H 0 0 0 0 0 0 8.7129 1.5014 7.5157 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 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 23 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 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 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 28 50 1 0 0 0 29 51 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 31 32 2 0 0 0 31 33 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 > ZINC03838486 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_17_12_20 > 26_R_25_31_28_27 > -53.6309 > 5.57199e-05 > 1 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_17_12_20 > 26_R_25_31_28_27 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_17_12_20 > 26_R_25_31_28_27 > ZINC03838486-469 $$$$ ZINC03838487 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 5.3131 8.8209 -7.9503 C 0 0 0 0 0 0 5.7161 8.1105 -6.6463 C 0 0 0 0 0 0 7.1607 7.5801 -6.7395 C 0 0 0 0 0 0 5.4516 8.9672 -5.3736 C 0 0 2 0 0 0 4.3960 9.2456 -5.3839 H 0 0 0 0 0 0 6.2543 10.2712 -5.2360 C 0 0 0 0 0 0 7.2399 10.3893 -4.5033 O 0 0 0 0 0 0 5.7462 11.2400 -6.0069 O 0 0 0 0 0 0 6.3625 12.5151 -6.0071 C 0 0 0 0 0 0 5.6681 8.1726 -4.1721 N 0 0 0 0 0 0 4.7732 7.3580 -3.6066 C 0 0 0 0 0 0 3.6674 7.1735 -4.1081 O 0 0 0 0 0 0 5.2572 6.7467 -2.3709 C 0 0 0 0 0 0 4.3470 6.1829 -1.5461 C 0 0 0 0 0 0 4.6731 5.5252 -0.2072 C 0 0 2 0 0 0 4.1102 6.0640 0.5579 H 0 0 0 0 0 0 6.1761 5.6186 0.1539 C 0 0 2 0 0 0 6.3592 6.5535 0.6880 H 0 0 0 0 0 0 7.0806 5.5655 -1.0856 C 0 0 1 0 0 0 6.9283 4.6139 -1.6006 H 0 0 0 0 0 0 6.7531 6.7098 -2.0508 C 0 0 0 0 0 0 8.4308 5.6343 -0.6577 O 0 0 0 0 0 0 6.6037 4.5392 0.9637 O 0 0 0 0 0 0 4.2511 4.1320 -0.1298 N 0 0 0 0 0 0 2.9930 3.6905 -0.1308 C 0 0 0 0 0 0 2.0337 4.4289 -0.3276 O 0 0 0 0 0 0 2.9244 2.3781 0.1333 N 0 0 0 0 0 0 1.7806 1.5357 0.1958 C 0 0 0 0 0 0 0.5317 1.8573 -0.3865 C 0 0 0 0 0 0 -0.5481 0.9574 -0.2978 C 0 0 0 0 0 0 -0.4062 -0.2812 0.3664 C 0 0 0 0 0 0 0.8468 -0.6052 0.9379 C 0 0 0 0 0 0 1.9278 0.2938 0.8483 C 0 0 0 0 0 0 -1.5740 -1.2065 0.4396 C 0 0 0 0 0 0 -2.6661 -0.9658 -0.0718 O 0 0 0 0 0 0 -1.3937 -2.5200 1.1928 C 0 0 0 0 0 0 4.2884 9.1906 -7.8947 H 0 0 0 0 0 0 5.9627 9.6681 -8.1712 H 0 0 0 0 0 0 5.3664 8.1390 -8.7996 H 0 0 0 0 0 0 5.0645 7.2377 -6.5748 H 0 0 0 0 0 0 7.4275 6.9868 -5.8648 H 0 0 0 0 0 0 7.2845 6.9376 -7.6117 H 0 0 0 0 0 0 7.8838 8.3918 -6.8245 H 0 0 0 0 0 0 5.8307 13.1851 -6.6825 H 0 0 0 0 0 0 6.3473 12.9545 -5.0088 H 0 0 0 0 0 0 7.3987 12.4459 -6.3410 H 0 0 0 0 0 0 6.5374 8.3537 -3.6928 H 0 0 0 0 0 0 3.2945 6.2099 -1.8026 H 0 0 0 0 0 0 7.3338 6.5738 -2.9644 H 0 0 0 0 0 0 7.0380 7.6709 -1.6197 H 0 0 0 0 0 0 8.9951 5.5118 -1.4076 H 0 0 0 0 0 0 7.5532 4.6068 0.9321 H 0 0 0 0 0 0 5.0047 3.5248 0.1602 H 0 0 0 0 0 0 3.7975 1.9360 0.3580 H 0 0 0 0 0 0 0.3771 2.7877 -0.9133 H 0 0 0 0 0 0 -1.4938 1.2272 -0.7478 H 0 0 0 0 0 0 1.0014 -1.5421 1.4515 H 0 0 0 0 0 0 2.8729 0.0210 1.2948 H 0 0 0 0 0 0 -0.6215 -3.1256 0.7198 H 0 0 0 0 0 0 -1.1155 -2.3283 2.2285 H 0 0 0 0 0 0 -2.3256 -3.0851 1.1865 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 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 35 2 0 0 0 34 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 > ZINC03838487 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 > -48.398 > 5.27464e-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 > 4_R_10_6_2_5 > 15_R_24_17_14_16 > 17_R_23_19_15_18 > 19_R_22_17_21_20 > ZINC03838487-470 $$$$ ZINC03838510 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.8324 7.1174 6.8709 C 0 0 0 0 0 0 2.6490 8.0642 5.9755 C 0 0 0 0 0 0 2.3150 9.5275 6.3033 C 0 0 0 0 0 0 4.1725 7.8178 6.0877 C 0 0 0 0 0 0 4.6587 6.4205 5.6246 C 0 0 2 0 0 0 4.1955 5.6453 6.2371 H 0 0 0 0 0 0 6.1893 6.3006 5.7879 C 0 0 0 0 0 0 6.8737 7.2197 6.2222 O 0 0 0 0 0 0 6.7505 5.1630 5.4020 N 0 0 0 0 0 0 4.2904 6.2395 4.2193 N 0 0 0 0 0 0 4.1896 5.0738 3.5688 C 0 0 0 0 0 0 4.4603 4.0073 4.1216 O 0 0 0 0 0 0 3.7612 5.2239 2.1803 C 0 0 0 0 0 0 3.3362 4.1180 1.5350 C 0 0 0 0 0 0 2.8659 4.0731 0.0875 C 0 0 2 0 0 0 3.6087 3.5236 -0.4915 H 0 0 0 0 0 0 2.7173 5.4864 -0.5319 C 0 0 1 0 0 0 1.7254 5.8843 -0.3110 H 0 0 0 0 0 0 3.7910 6.4786 -0.0484 C 0 0 1 0 0 0 3.5816 7.4661 -0.4648 H 0 0 0 0 0 0 3.8274 6.5840 1.4845 C 0 0 0 0 0 0 5.0543 6.0613 -0.5541 O 0 0 0 0 0 0 2.9105 5.4290 -1.9272 O 0 0 0 0 0 0 1.5802 3.4613 0.0133 O 0 0 0 0 0 0 1.4571 2.0892 0.0878 C 0 0 0 0 0 0 2.5381 1.1829 0.2201 C 0 0 0 0 0 0 2.3002 -0.2025 0.2888 C 0 0 0 0 0 0 0.9859 -0.7019 0.2256 C 0 0 0 0 0 0 -0.1065 0.1864 0.0926 C 0 0 0 0 0 0 0.1469 1.5749 0.0258 C 0 0 0 0 0 0 -1.5147 -0.2964 0.0249 C 0 0 0 0 0 0 -2.4877 0.4513 -0.0566 O 0 0 0 0 0 0 -1.7521 -1.8022 0.0590 C 0 0 0 0 0 0 2.1253 7.2063 7.9177 H 0 0 0 0 0 0 0.7665 7.3389 6.8074 H 0 0 0 0 0 0 1.9560 6.0752 6.5763 H 0 0 0 0 0 0 2.3383 7.8938 4.9442 H 0 0 0 0 0 0 2.8459 10.2138 5.6427 H 0 0 0 0 0 0 1.2487 9.7256 6.1884 H 0 0 0 0 0 0 2.5890 9.7780 7.3289 H 0 0 0 0 0 0 4.4765 7.9734 7.1249 H 0 0 0 0 0 0 4.6985 8.5847 5.5157 H 0 0 0 0 0 0 6.1462 4.4426 5.0126 H 0 0 0 0 0 0 7.7456 5.0453 5.4866 H 0 0 0 0 0 0 4.0948 7.0784 3.7012 H 0 0 0 0 0 0 3.3142 3.1693 2.0530 H 0 0 0 0 0 0 2.9697 7.1671 1.8237 H 0 0 0 0 0 0 4.7223 7.1305 1.7861 H 0 0 0 0 0 0 5.6969 6.7308 -0.3677 H 0 0 0 0 0 0 3.8579 5.3954 -2.0158 H 0 0 0 0 0 0 3.5613 1.5194 0.2758 H 0 0 0 0 0 0 3.1319 -0.8845 0.3909 H 0 0 0 0 0 0 0.8380 -1.7702 0.2820 H 0 0 0 0 0 0 -0.6775 2.2672 -0.0770 H 0 0 0 0 0 0 -1.3884 -2.2224 0.9960 H 0 0 0 0 0 0 -2.8180 -2.0144 -0.0221 H 0 0 0 0 0 0 -1.2415 -2.2857 -0.7732 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 21 1 0 0 0 13 14 2 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 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 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 50 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 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 31 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 > ZINC03838510 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -40.7679 > 9.58915e-05 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03838510-471 $$$$ ZINC03838808 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -4.4823 -9.1949 -6.0196 C 0 0 0 0 0 0 -4.5309 -8.2459 -4.8402 C 0 0 0 0 0 0 -5.7608 -7.9551 -4.2166 C 0 0 0 0 0 0 -5.8063 -7.0696 -3.1221 C 0 0 0 0 0 0 -4.6247 -6.4711 -2.6331 C 0 0 0 0 0 0 -3.3954 -6.7539 -3.2743 C 0 0 0 0 0 0 -3.3491 -7.6395 -4.3691 C 0 0 0 0 0 0 -4.6969 -5.5182 -1.4740 C 0 0 0 0 0 0 -5.7146 -4.8677 -1.2426 O 0 0 0 0 0 0 -3.6181 -5.4884 -0.6851 N 0 0 0 0 0 0 -3.4755 -4.7821 0.5815 C 0 0 2 0 0 0 -4.2977 -5.1186 1.2159 H 0 0 0 0 0 0 -3.6050 -3.2668 0.4437 C 0 0 0 0 0 0 -2.6527 -2.3753 0.7967 C 0 0 0 0 0 0 -1.2893 -2.8294 1.3209 C 0 0 0 0 0 0 -0.9850 -4.2703 0.8949 C 0 0 2 0 0 0 -0.8259 -4.2974 -0.1858 H 0 0 0 0 0 0 -2.1481 -5.2046 1.2579 C 0 0 2 0 0 0 -2.2816 -5.2013 2.3418 H 0 0 0 0 0 0 -1.7281 -6.4939 0.8578 O 0 0 0 0 0 0 0.1868 -4.7455 1.5350 O 0 0 0 0 0 0 -2.9460 -0.9562 0.6153 C 0 0 0 0 0 0 -3.8475 -0.4967 -0.0845 O 0 0 0 0 0 0 -2.1341 -0.1566 1.3181 N 0 0 0 0 0 0 -2.1388 1.3076 1.3065 C 0 0 2 0 0 0 -2.3138 1.6752 0.2940 H 0 0 0 0 0 0 -0.7647 1.8109 1.8187 C 0 0 0 0 0 0 0.4636 1.3453 1.0008 C 0 0 0 0 0 0 1.7655 1.7729 1.6950 C 0 0 0 0 0 0 0.4365 1.8620 -0.4474 C 0 0 0 0 0 0 -3.2766 1.8395 2.2046 C 0 0 0 0 0 0 -3.0605 2.5566 3.1745 O 0 0 0 0 0 0 -4.5112 1.4603 1.9046 N 0 0 0 0 0 0 -4.6212 -8.6446 -6.9503 H 0 0 0 0 0 0 -3.5235 -9.7120 -6.0647 H 0 0 0 0 0 0 -5.2669 -9.9483 -5.9449 H 0 0 0 0 0 0 -6.6754 -8.4054 -4.5750 H 0 0 0 0 0 0 -6.7543 -6.8468 -2.6523 H 0 0 0 0 0 0 -2.4800 -6.2892 -2.9387 H 0 0 0 0 0 0 -2.4031 -7.8470 -4.8483 H 0 0 0 0 0 0 -2.8930 -6.1744 -0.8515 H 0 0 0 0 0 0 -4.5557 -2.9186 0.0584 H 0 0 0 0 0 0 -0.5009 -2.1778 0.9413 H 0 0 0 0 0 0 -1.2918 -2.7443 2.4088 H 0 0 0 0 0 0 -0.8324 -6.5482 1.1769 H 0 0 0 0 0 0 0.9339 -4.2681 1.2030 H 0 0 0 0 0 0 -1.4690 -0.5919 1.9347 H 0 0 0 0 0 0 -0.6371 1.4998 2.8575 H 0 0 0 0 0 0 -0.7744 2.9025 1.8447 H 0 0 0 0 0 0 0.4704 0.2558 0.9635 H 0 0 0 0 0 0 1.8403 2.8589 1.7659 H 0 0 0 0 0 0 1.8263 1.3716 2.7073 H 0 0 0 0 0 0 2.6409 1.4164 1.1509 H 0 0 0 0 0 0 0.3847 2.9510 -0.4812 H 0 0 0 0 0 0 1.3324 1.5585 -0.9901 H 0 0 0 0 0 0 -0.4167 1.4699 -1.0011 H 0 0 0 0 0 0 -4.6410 0.8397 1.1086 H 0 0 0 0 0 0 -5.2803 1.7804 2.4683 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 1 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 15 1 0 0 0 14 22 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 45 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 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 50 1 0 0 0 29 51 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 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03838808 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_16_11_19 > 25_R_24_31_27_26 > -66.8146 > 6.46502e-05 > 1 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_16_11_19 > 25_R_24_31_27_26 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_16_11_19 > 25_R_24_31_27_26 > ZINC03838808-472 $$$$ ZINC03839227 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6855 11.6008 -0.2490 C 0 0 0 0 0 0 -1.3177 11.6204 1.0233 O 0 0 0 0 0 0 -0.7052 12.3095 2.0506 C 0 0 0 0 0 0 0.5319 12.9877 1.9101 C 0 0 0 0 0 0 1.1111 13.6564 3.0050 C 0 0 0 0 0 0 0.4652 13.6563 4.2536 C 0 0 0 0 0 0 -0.7628 12.9883 4.4053 C 0 0 0 0 0 0 -1.3510 12.3162 3.3122 C 0 0 0 0 0 0 -2.6882 11.6080 3.5101 C 0 0 0 0 0 0 -2.5063 10.1040 3.7301 C 0 0 0 0 0 0 -2.9510 9.5624 4.7399 O 0 0 0 0 0 0 -1.8637 9.4318 2.7693 N 0 0 0 0 0 0 -1.5725 8.0064 2.7777 C 0 0 1 0 0 0 -1.4053 7.6532 3.7982 H 0 0 0 0 0 0 -2.6856 7.1847 2.1442 C 0 0 0 0 0 0 -1.9822 5.9873 1.4721 C 0 0 1 0 0 0 -1.9513 5.1534 2.1749 H 0 0 0 0 0 0 -2.7077 5.5177 0.1929 C 0 0 0 0 0 0 -3.7972 5.9868 -0.1198 O 0 0 0 0 0 0 -2.1722 4.5642 -0.5717 N 0 0 0 0 0 0 -1.0059 3.8092 -0.3193 C 0 0 0 0 0 0 -1.0536 2.4467 -0.6795 C 0 0 0 0 0 0 0.0663 1.6155 -0.5023 C 0 0 0 0 0 0 1.2669 2.1392 0.0216 C 0 0 0 0 0 0 1.3155 3.5068 0.3598 C 0 0 0 0 0 0 0.1953 4.3560 0.2063 C 0 0 0 0 0 0 0.3711 5.8130 0.5480 C 0 0 0 0 0 0 1.4475 6.3623 0.3098 O 0 0 0 0 0 0 -0.6015 6.4331 1.2489 N 0 0 0 0 0 0 -0.3312 7.6936 1.9408 C 0 0 0 0 0 0 2.4746 1.3188 0.2212 C 0 0 0 0 0 0 2.6104 0.0072 -0.0590 C 0 0 0 0 0 0 3.8715 -0.6633 0.1982 C 0 0 0 0 0 0 4.8814 -0.1610 0.6757 O 0 0 0 0 0 0 3.8513 -1.9449 -0.1419 N 0 0 0 0 0 0 -0.5810 12.6064 -0.6586 H 0 0 0 0 0 0 0.2949 11.1248 -0.1999 H 0 0 0 0 0 0 -1.2956 11.0243 -0.9444 H 0 0 0 0 0 0 1.0633 13.0098 0.9713 H 0 0 0 0 0 0 2.0548 14.1688 2.8867 H 0 0 0 0 0 0 0.9106 14.1674 5.0951 H 0 0 0 0 0 0 -1.2523 12.9901 5.3689 H 0 0 0 0 0 0 -3.3297 11.7706 2.6438 H 0 0 0 0 0 0 -3.2135 12.0340 4.3655 H 0 0 0 0 0 0 -1.5318 9.9936 1.9935 H 0 0 0 0 0 0 -3.2027 7.8047 1.4093 H 0 0 0 0 0 0 -3.4321 6.8699 2.8745 H 0 0 0 0 0 0 -2.7638 4.2621 -1.3308 H 0 0 0 0 0 0 -1.9576 2.0207 -1.0909 H 0 0 0 0 0 0 -0.0154 0.5772 -0.7821 H 0 0 0 0 0 0 2.2380 3.9222 0.7432 H 0 0 0 0 0 0 -0.1456 8.4647 1.1904 H 0 0 0 0 0 0 0.5596 7.6251 2.5686 H 0 0 0 0 0 0 3.3271 1.8417 0.6363 H 0 0 0 0 0 0 1.7856 -0.5487 -0.4739 H 0 0 0 0 0 0 3.0295 -2.3693 -0.5356 H 0 0 0 0 0 0 4.6964 -2.4724 0.0101 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 42 1 0 0 0 8 9 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 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 30 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 29 1 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 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 31 1 0 0 0 25 26 1 0 0 0 25 51 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 30 52 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 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03839227 > 13_S_12_30_15_14 > 16_S_29_18_15_17 > -31.5044 > 7.38e-05 > 1 > 13_S_12_30_15_14 > 16_S_29_18_15_17 > 13_S_12_30_15_14 > 16_S_29_18_15_17 > ZINC03839227-473 $$$$ ZINC03840084 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.4762 2.5785 0.8371 C 0 0 0 0 0 0 2.8701 2.6667 1.0158 C 0 0 0 0 0 0 3.6838 1.5423 0.7769 C 0 0 0 0 0 0 3.1064 0.3245 0.3560 C 0 0 0 0 0 0 1.7086 0.2387 0.1843 C 0 0 0 0 0 0 0.8960 1.3640 0.4228 C 0 0 0 0 0 0 3.9913 -0.8785 0.0562 C 0 0 0 0 0 0 3.9964 -1.3139 -1.4302 C 0 0 2 0 0 0 3.0225 -1.7305 -1.6934 H 0 0 0 0 0 0 5.0715 -2.3982 -1.6640 C 0 0 0 0 0 0 5.6148 -2.9779 -0.7309 O 0 0 0 0 0 0 5.4065 -2.6783 -2.9160 N 0 0 0 0 0 0 4.2391 -0.1130 -2.2331 N 0 0 0 0 0 0 3.9927 0.0628 -3.5352 C 0 0 0 0 0 0 3.7395 -0.8830 -4.2793 O 0 0 0 0 0 0 4.0467 1.4667 -3.9290 C 0 0 0 0 0 0 4.2181 1.7547 -5.2376 C 0 0 0 0 0 0 4.2876 3.1669 -5.8147 C 0 0 2 0 0 0 5.2447 3.2579 -6.3318 H 0 0 0 0 0 0 4.2332 4.2585 -4.7168 C 0 0 2 0 0 0 5.2425 4.4392 -4.3413 H 0 0 0 0 0 0 3.3292 3.8579 -3.5427 C 0 0 1 0 0 0 2.3112 3.7003 -3.9072 H 0 0 0 0 0 0 3.8324 2.5679 -2.8886 C 0 0 0 0 0 0 3.3117 4.9170 -2.6012 O 0 0 0 0 0 0 3.7055 5.4793 -5.1933 O 0 0 0 0 0 0 3.2540 3.4232 -6.8095 N 0 0 0 0 0 0 3.1072 2.8220 -7.9931 C 0 0 0 0 0 0 3.8025 1.8756 -8.3593 O 0 0 0 0 0 0 2.0480 3.3762 -8.8586 C 0 0 0 0 0 0 1.6483 3.0137 -10.1159 C 0 0 0 0 0 0 0.5832 3.8869 -10.4747 C 0 0 0 0 0 0 0.4077 4.7220 -9.4081 C 0 0 0 0 0 0 1.2900 4.4243 -8.4144 O 0 0 0 0 0 0 0.8500 3.4382 1.0287 H 0 0 0 0 0 0 3.3153 3.5951 1.3443 H 0 0 0 0 0 0 4.7521 1.6220 0.9214 H 0 0 0 0 0 0 1.2538 -0.6884 -0.1351 H 0 0 0 0 0 0 -0.1745 1.2932 0.2923 H 0 0 0 0 0 0 5.0082 -0.6569 0.3861 H 0 0 0 0 0 0 3.6583 -1.7106 0.6791 H 0 0 0 0 0 0 4.9105 -2.1912 -3.6617 H 0 0 0 0 0 0 6.1014 -3.3810 -3.1029 H 0 0 0 0 0 0 4.4600 0.7127 -1.7006 H 0 0 0 0 0 0 4.3396 0.9534 -5.9562 H 0 0 0 0 0 0 3.1012 2.2477 -2.1440 H 0 0 0 0 0 0 4.7752 2.7433 -2.3684 H 0 0 0 0 0 0 2.6900 4.7035 -1.9194 H 0 0 0 0 0 0 3.5171 5.9675 -4.3975 H 0 0 0 0 0 0 2.7135 4.2650 -6.6509 H 0 0 0 0 0 0 2.0820 2.2126 -10.6972 H 0 0 0 0 0 0 0.0188 3.9022 -11.3959 H 0 0 0 0 0 0 -0.2642 5.5424 -9.1991 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 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 12 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 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 45 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 46 1 0 0 0 24 47 1 0 0 0 25 48 1 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 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 M END > ZINC03840084 > 8_R_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_22_18_21 > 22_R_25_20_24_23 > -65.645 > 7.64597e-05 > 1 > 8_R_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_22_18_21 > 22_R_25_20_24_23 > 8_R_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_22_18_21 > 22_R_25_20_24_23 > ZINC03840084-474 $$$$ ZINC03840121 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.0020 3.1235 8.3010 C 0 0 0 0 0 0 0.6361 2.1003 7.3868 O 0 0 0 0 0 0 1.6310 1.2894 6.8870 C 0 0 0 0 0 0 1.2364 0.2765 5.9912 C 0 0 0 0 0 0 2.1839 -0.5976 5.4259 C 0 0 0 0 0 0 3.5497 -0.4649 5.7500 C 0 0 0 0 0 0 3.9542 0.5406 6.6510 C 0 0 0 0 0 0 3.0038 1.4131 7.2159 C 0 0 0 0 0 0 4.5823 -1.3804 5.1097 C 0 0 0 0 0 0 5.5188 -0.6737 4.1002 C 0 0 1 0 0 0 6.1459 0.0475 4.6275 H 0 0 0 0 0 0 6.4363 -1.7078 3.4106 C 0 0 0 0 0 0 6.4874 -2.8747 3.7815 O 0 0 0 0 0 0 7.1616 -1.2979 2.3790 N 0 0 0 0 0 0 4.6747 0.0350 3.1339 N 0 0 0 0 0 0 5.0396 1.0173 2.3025 C 0 0 0 0 0 0 6.2210 1.3332 2.1663 O 0 0 0 0 0 0 3.9081 1.6378 1.6155 C 0 0 0 0 0 0 4.1399 2.7741 0.9210 C 0 0 0 0 0 0 3.0729 3.5813 0.1859 C 0 0 2 0 0 0 3.1145 4.6008 0.5741 H 0 0 0 0 0 0 1.6472 3.0346 0.4362 C 0 0 2 0 0 0 1.2603 3.4512 1.3687 H 0 0 0 0 0 0 1.6258 1.5028 0.5255 C 0 0 1 0 0 0 1.9948 1.0844 -0.4140 H 0 0 0 0 0 0 2.5120 1.0102 1.6760 C 0 0 0 0 0 0 0.2847 1.0813 0.7085 O 0 0 0 0 0 0 0.7553 3.3614 -0.6098 O 0 0 0 0 0 0 3.3144 3.6732 -1.2485 N 0 0 0 0 0 0 4.3562 4.2430 -1.8599 C 0 0 0 0 0 0 5.3284 4.6949 -1.2570 O 0 0 0 0 0 0 4.2683 4.3089 -3.3316 C 0 0 0 0 0 0 5.1353 4.8340 -4.2505 C 0 0 0 0 0 0 4.5505 4.6256 -5.5312 C 0 0 0 0 0 0 3.3654 3.9860 -5.3025 C 0 0 0 0 0 0 3.1783 3.7834 -3.9689 O 0 0 0 0 0 0 1.4576 2.7093 9.2015 H 0 0 0 0 0 0 1.6870 3.8394 7.8449 H 0 0 0 0 0 0 0.1094 3.6699 8.6053 H 0 0 0 0 0 0 0.1911 0.1712 5.7391 H 0 0 0 0 0 0 1.8516 -1.3676 4.7448 H 0 0 0 0 0 0 4.9974 0.6530 6.9092 H 0 0 0 0 0 0 3.3549 2.1715 7.8986 H 0 0 0 0 0 0 4.0661 -2.2129 4.6276 H 0 0 0 0 0 0 5.1772 -1.8297 5.9071 H 0 0 0 0 0 0 7.0903 -0.3179 2.1066 H 0 0 0 0 0 0 7.7722 -1.9435 1.9079 H 0 0 0 0 0 0 3.6886 -0.1511 3.2116 H 0 0 0 0 0 0 5.1367 3.1969 0.8888 H 0 0 0 0 0 0 2.0648 1.2637 2.6392 H 0 0 0 0 0 0 2.5776 -0.0771 1.6199 H 0 0 0 0 0 0 0.2419 0.1408 0.6109 H 0 0 0 0 0 0 0.0031 2.8008 -0.4460 H 0 0 0 0 0 0 2.5153 3.4400 -1.8257 H 0 0 0 0 0 0 6.0758 5.3107 -4.0135 H 0 0 0 0 0 0 4.9461 4.9090 -6.4959 H 0 0 0 0 0 0 2.5734 3.6214 -5.9411 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 12 1 0 0 0 10 15 1 0 0 0 12 13 2 0 0 0 12 14 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 26 1 0 0 0 18 19 2 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 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 50 1 0 0 0 26 51 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 1 0 0 0 32 36 1 0 0 0 32 33 2 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 M END > ZINC03840121 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 > -64.5187 > 5.26859e-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 > 10_S_15_12_9_11 > 20_R_29_22_19_21 > 22_R_28_24_20_23 > 24_R_27_22_26_25 > ZINC03840121-475 $$$$ ZINC03840213 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -5.2119 -1.2163 -1.7806 C 0 0 0 0 0 0 -5.4403 0.2430 -1.3526 C 0 0 0 0 0 0 -6.5952 0.8594 -2.1565 C 0 0 0 0 0 0 -5.7033 0.3800 0.1661 C 0 0 0 0 0 0 -4.5360 -0.0571 1.0878 C 0 0 2 0 0 0 -4.3126 -1.1131 0.9271 H 0 0 0 0 0 0 -4.9228 0.1244 2.5713 C 0 0 0 0 0 0 -6.0094 0.5776 2.9117 O 0 0 0 0 0 0 -4.0097 -0.1980 3.4770 N 0 0 0 0 0 0 -3.3623 0.7600 0.7753 N 0 0 0 0 0 0 -2.0894 0.4622 1.0632 C 0 0 0 0 0 0 -1.7975 -0.5589 1.6864 O 0 0 0 0 0 0 -1.1389 1.4647 0.5869 C 0 0 0 0 0 0 0.1687 1.1330 0.5867 C 0 0 0 0 0 0 1.3052 2.0443 0.1432 C 0 0 2 0 0 0 1.8701 2.3351 1.0297 H 0 0 0 0 0 0 0.7918 3.3326 -0.5479 C 0 0 1 0 0 0 0.6194 3.1403 -1.6083 H 0 0 0 0 0 0 -0.4920 3.8916 0.0928 C 0 0 1 0 0 0 -0.8346 4.7551 -0.4814 H 0 0 0 0 0 0 -1.6175 2.8452 0.1346 C 0 0 0 0 0 0 -0.1804 4.3474 1.4044 O 0 0 0 0 0 0 1.7306 4.3730 -0.3955 O 0 0 0 0 0 0 2.1300 1.3713 -0.8060 O 0 0 0 0 0 0 3.0579 0.4408 -0.3818 C 0 0 0 0 0 0 3.8492 -0.1543 -1.3829 C 0 0 0 0 0 0 4.8137 -1.1240 -1.0551 C 0 0 0 0 0 0 4.9949 -1.5124 0.2847 C 0 0 0 0 0 0 4.2182 -0.9315 1.3104 C 0 0 0 0 0 0 3.2559 0.0466 0.9665 C 0 0 0 0 0 0 4.3935 -1.3197 2.5964 N 0 0 0 0 0 0 4.1184 -0.4748 3.7594 C 0 0 0 0 0 0 2.8661 -0.9695 4.5086 C 0 0 0 0 0 0 3.0498 -2.3291 4.8951 O 0 0 0 0 0 0 3.2614 -3.1768 3.7682 C 0 0 0 0 0 0 4.5140 -2.7242 2.9897 C 0 0 0 0 0 0 -5.0723 -1.2919 -2.8596 H 0 0 0 0 0 0 -4.3208 -1.6393 -1.3167 H 0 0 0 0 0 0 -6.0600 -1.8480 -1.5136 H 0 0 0 0 0 0 -4.5426 0.8069 -1.6082 H 0 0 0 0 0 0 -6.7387 1.9106 -1.9038 H 0 0 0 0 0 0 -6.4041 0.8063 -3.2289 H 0 0 0 0 0 0 -7.5357 0.3419 -1.9625 H 0 0 0 0 0 0 -6.5928 -0.1998 0.4210 H 0 0 0 0 0 0 -5.9626 1.4170 0.3884 H 0 0 0 0 0 0 -3.1073 -0.5322 3.1459 H 0 0 0 0 0 0 -4.2193 -0.0915 4.4548 H 0 0 0 0 0 0 -3.5410 1.6288 0.3023 H 0 0 0 0 0 0 0.4721 0.1513 0.9235 H 0 0 0 0 0 0 -2.4207 3.2074 0.7781 H 0 0 0 0 0 0 -2.0385 2.7329 -0.8658 H 0 0 0 0 0 0 -0.9295 4.8060 1.7575 H 0 0 0 0 0 0 1.5767 4.6795 0.4927 H 0 0 0 0 0 0 3.7126 0.1396 -2.4136 H 0 0 0 0 0 0 5.4173 -1.5689 -1.8321 H 0 0 0 0 0 0 5.7496 -2.2482 0.5191 H 0 0 0 0 0 0 2.6519 0.4686 1.7513 H 0 0 0 0 0 0 4.9792 -0.5145 4.4284 H 0 0 0 0 0 0 4.0112 0.5728 3.4772 H 0 0 0 0 0 0 1.9748 -0.8714 3.8865 H 0 0 0 0 0 0 2.6996 -0.3669 5.4016 H 0 0 0 0 0 0 2.3816 -3.1646 3.1225 H 0 0 0 0 0 0 3.3856 -4.2027 4.1152 H 0 0 0 0 0 0 4.6481 -3.3729 2.1241 H 0 0 0 0 0 0 5.4022 -2.8454 3.6113 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 10 1 0 0 0 7 8 2 0 0 0 7 9 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 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 49 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 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 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 31 1 0 0 0 30 57 1 0 0 0 31 36 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 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 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 36 65 1 0 0 0 M END > ZINC03840213 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -16.7029 > 4.24738e-05 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03840213-476 $$$$ ZINC03840215 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -9.8957 -1.6473 -6.9063 C 0 0 0 0 0 0 -10.4683 -2.7403 -5.9884 C 0 0 0 0 0 0 -11.9633 -2.9472 -6.2753 C 0 0 0 0 0 0 -9.7023 -4.0789 -6.1130 C 0 0 0 0 0 0 -8.2124 -4.0371 -5.6869 C 0 0 2 0 0 0 -7.6668 -3.3312 -6.3152 H 0 0 0 0 0 0 -7.5629 -5.4266 -5.8602 C 0 0 0 0 0 0 -8.1974 -6.3998 -6.2498 O 0 0 0 0 0 0 -6.2837 -5.5398 -5.5304 N 0 0 0 0 0 0 -8.1387 -3.6276 -4.2836 N 0 0 0 0 0 0 -7.0693 -3.1150 -3.6628 C 0 0 0 0 0 0 -5.9942 -2.9789 -4.2476 O 0 0 0 0 0 0 -7.3206 -2.7706 -2.2649 C 0 0 0 0 0 0 -6.3957 -2.0185 -1.6327 C 0 0 0 0 0 0 -6.4764 -1.5699 -0.1811 C 0 0 2 0 0 0 -5.7252 -2.1239 0.3833 H 0 0 0 0 0 0 -7.8626 -1.8546 0.4489 C 0 0 1 0 0 0 -8.5489 -1.0367 0.2228 H 0 0 0 0 0 0 -8.4745 -3.1885 -0.0163 C 0 0 1 0 0 0 -9.4739 -3.2960 0.4106 H 0 0 0 0 0 0 -8.5764 -3.2712 -1.5484 C 0 0 0 0 0 0 -7.6753 -4.2495 0.4936 O 0 0 0 0 0 0 -7.7330 -2.0019 1.8444 O 0 0 0 0 0 0 -6.2702 -0.1610 -0.0950 O 0 0 0 0 0 0 -4.9926 0.3548 -0.0990 C 0 0 0 0 0 0 -3.8107 -0.4062 -0.2866 C 0 0 0 0 0 0 -2.5501 0.2232 -0.2734 C 0 0 0 0 0 0 -2.4511 1.6148 -0.0698 C 0 0 0 0 0 0 -3.6212 2.3752 0.1058 C 0 0 0 0 0 0 -4.8814 1.7469 0.0934 C 0 0 0 0 0 0 -1.2010 2.2654 -0.0674 N 0 0 0 0 0 0 -0.7713 3.4638 -0.6264 C 0 0 0 0 0 0 0.5548 3.5788 -0.2720 C 0 0 0 0 0 0 0.9299 2.4791 0.5013 N 0 0 0 0 0 0 -0.1624 1.7364 0.5919 C 0 0 0 0 0 0 -9.9038 -1.9594 -7.9514 H 0 0 0 0 0 0 -10.4781 -0.7281 -6.8333 H 0 0 0 0 0 0 -8.8695 -1.3928 -6.6414 H 0 0 0 0 0 0 -10.3914 -2.3832 -4.9609 H 0 0 0 0 0 0 -12.4000 -3.6824 -5.5984 H 0 0 0 0 0 0 -12.5228 -2.0192 -6.1515 H 0 0 0 0 0 0 -12.1279 -3.2986 -7.2948 H 0 0 0 0 0 0 -9.7660 -4.4237 -7.1472 H 0 0 0 0 0 0 -10.2197 -4.8390 -5.5243 H 0 0 0 0 0 0 -5.8082 -4.7154 -5.1715 H 0 0 0 0 0 0 -5.8238 -6.4293 -5.6253 H 0 0 0 0 0 0 -8.9758 -3.7559 -3.7417 H 0 0 0 0 0 0 -5.5142 -1.6918 -2.1663 H 0 0 0 0 0 0 -8.8043 -4.2983 -1.8377 H 0 0 0 0 0 0 -9.4115 -2.6546 -1.8847 H 0 0 0 0 0 0 -8.1108 -5.0732 0.3244 H 0 0 0 0 0 0 -7.4278 -2.8987 1.9435 H 0 0 0 0 0 0 -3.8367 -1.4719 -0.4518 H 0 0 0 0 0 0 -1.6558 -0.3596 -0.4324 H 0 0 0 0 0 0 -3.5430 3.4407 0.2576 H 0 0 0 0 0 0 -5.7737 2.3385 0.2364 H 0 0 0 0 0 0 -1.4010 4.1175 -1.2144 H 0 0 0 0 0 0 1.2618 4.3619 -0.5069 H 0 0 0 0 0 0 -0.1910 0.8102 1.1499 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 10 1 0 0 0 7 8 2 0 0 0 7 9 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 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 35 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 34 35 2 0 0 0 35 59 1 0 0 0 M END > ZINC03840215 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -47.7582 > 9.40467e-05 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03840215-477 $$$$ ZINC03840215 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -9.0968 -1.7160 -7.2704 C 0 0 0 0 0 0 -10.0828 -2.3515 -6.2758 C 0 0 0 0 0 0 -11.5299 -2.1251 -6.7393 C 0 0 0 0 0 0 -9.8123 -3.8575 -6.0538 C 0 0 0 0 0 0 -8.4337 -4.1924 -5.4375 C 0 0 2 0 0 0 -7.6230 -3.8730 -6.0943 H 0 0 0 0 0 0 -8.3689 -5.7110 -5.2202 C 0 0 0 0 0 0 -8.8540 -6.2234 -4.2146 O 0 0 0 0 0 0 -7.7868 -6.4514 -6.1526 N 0 0 0 0 0 0 -8.3357 -3.5854 -4.1178 N 0 0 0 0 0 0 -7.2239 -3.0648 -3.5904 C 0 0 0 0 0 0 -6.2280 -2.8293 -4.2736 O 0 0 0 0 0 0 -7.3292 -2.8379 -2.1507 C 0 0 0 0 0 0 -6.3893 -2.0639 -1.5702 C 0 0 0 0 0 0 -6.3166 -1.7459 -0.0850 C 0 0 2 0 0 0 -5.4626 -2.2845 0.3277 H 0 0 0 0 0 0 -7.5837 -2.1972 0.6826 C 0 0 1 0 0 0 -8.3514 -1.4236 0.6253 H 0 0 0 0 0 0 -8.1525 -3.5347 0.1736 C 0 0 1 0 0 0 -9.0797 -3.7617 0.7041 H 0 0 0 0 0 0 -8.4423 -3.4996 -1.3356 C 0 0 0 0 0 0 -7.2194 -4.5626 0.4860 O 0 0 0 0 0 0 -7.2536 -2.4555 2.0282 O 0 0 0 0 0 0 -6.1960 -0.3374 0.1063 O 0 0 0 0 0 0 -4.9598 0.2663 0.0311 C 0 0 0 0 0 0 -3.7660 -0.3770 -0.3814 C 0 0 0 0 0 0 -2.5489 0.3307 -0.4175 C 0 0 0 0 0 0 -2.5076 1.6910 -0.0450 C 0 0 0 0 0 0 -3.6935 2.3396 0.3567 C 0 0 0 0 0 0 -4.9067 1.6268 0.3921 C 0 0 0 0 0 0 -1.2878 2.4013 -0.0726 N 0 0 0 0 0 0 -1.1013 3.6427 -0.6340 C 0 0 0 0 0 0 0.2157 3.9783 -0.4464 C 0 0 0 0 0 0 -0.1270 1.9750 0.4496 C 0 0 0 0 0 0 -9.1241 -2.2182 -8.2379 H 0 0 0 0 0 0 -9.3336 -0.6648 -7.4385 H 0 0 0 0 0 0 -8.0717 -1.7526 -6.9006 H 0 0 0 0 0 0 -9.9706 -1.8338 -5.3220 H 0 0 0 0 0 0 -12.2446 -2.5228 -6.0178 H 0 0 0 0 0 0 -11.7459 -1.0624 -6.8562 H 0 0 0 0 0 0 -11.7230 -2.6087 -7.6977 H 0 0 0 0 0 0 -9.9137 -4.3780 -7.0079 H 0 0 0 0 0 0 -10.5989 -4.2664 -5.4160 H 0 0 0 0 0 0 -7.3800 -6.0246 -6.9691 H 0 0 0 0 0 0 -7.7504 -7.4479 -6.0072 H 0 0 0 0 0 0 -9.0714 -3.8409 -3.4793 H 0 0 0 0 0 0 -5.6075 -1.6279 -2.1754 H 0 0 0 0 0 0 -8.6294 -4.5155 -1.6891 H 0 0 0 0 0 0 -9.3575 -2.9321 -1.5112 H 0 0 0 0 0 0 -7.5779 -5.3943 0.2061 H 0 0 0 0 0 0 -6.9272 -3.3510 1.9985 H 0 0 0 0 0 0 -3.7580 -1.4136 -0.6835 H 0 0 0 0 0 0 -1.6582 -0.1841 -0.7469 H 0 0 0 0 0 0 -3.6879 3.3783 0.6537 H 0 0 0 0 0 0 -5.8141 2.1227 0.7081 H 0 0 0 0 0 0 -1.9051 4.1824 -1.1224 H 0 0 0 0 0 0 0.7696 4.8641 -0.7359 H 0 0 0 0 0 0 0.0284 1.0390 0.9631 H 0 0 0 0 0 0 0.7865 2.9295 0.2257 N 0 3 0 0 0 0 1.7591 2.8826 0.5153 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 10 1 0 0 0 7 8 2 0 0 0 7 9 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 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 47 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 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 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 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 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 59 1 0 0 0 34 58 1 0 0 0 34 59 2 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03840215 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -7.1749 > 0.000124225 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03840215-478 $$$$ ZINC03840217 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.0261 4.9295 -2.1433 C 0 0 0 0 0 0 1.3508 4.2868 -1.6993 C 0 0 0 0 0 0 2.5052 4.7799 -2.5850 C 0 0 0 0 0 0 1.6638 4.5471 -0.2065 C 0 0 0 0 0 0 0.6503 3.9481 0.8022 C 0 0 2 0 0 0 -0.3381 4.3791 0.6345 H 0 0 0 0 0 0 1.0714 4.2783 2.2502 C 0 0 0 0 0 0 2.0882 4.9127 2.5061 O 0 0 0 0 0 0 0.3015 3.8121 3.2238 N 0 0 0 0 0 0 0.6064 2.4970 0.6150 N 0 0 0 0 0 0 -0.3770 1.6762 1.0042 C 0 0 0 0 0 0 -1.3540 2.0971 1.6245 O 0 0 0 0 0 0 -0.1437 0.2816 0.6372 C 0 0 0 0 0 0 -1.1903 -0.5665 0.7111 C 0 0 0 0 0 0 -1.1390 -2.0527 0.3855 C 0 0 2 0 0 0 -1.2504 -2.6058 1.3187 H 0 0 0 0 0 0 0.2033 -2.4696 -0.2676 C 0 0 1 0 0 0 0.1545 -2.3129 -1.3465 H 0 0 0 0 0 0 1.4177 -1.7190 0.3094 C 0 0 1 0 0 0 2.3149 -2.0080 -0.2420 H 0 0 0 0 0 0 1.2478 -0.1941 0.2171 C 0 0 0 0 0 0 1.5983 -2.1245 1.6615 O 0 0 0 0 0 0 0.4763 -3.8246 0.0085 O 0 0 0 0 0 0 -2.1650 -2.3818 -0.5486 O 0 0 0 0 0 0 -3.4650 -2.5535 -0.1209 C 0 0 0 0 0 0 -3.9080 -2.4003 1.2166 C 0 0 0 0 0 0 -5.2629 -2.5976 1.5496 C 0 0 0 0 0 0 -6.2021 -2.9557 0.5554 C 0 0 0 0 0 0 -5.7620 -3.0993 -0.7773 C 0 0 0 0 0 0 -4.4076 -2.9024 -1.1073 C 0 0 0 0 0 0 -7.5731 -3.1593 0.8621 N 0 0 0 0 0 0 -8.0406 -3.4865 2.0695 C 0 0 0 0 0 0 -9.3585 -3.6436 2.0850 N 0 0 0 0 0 0 -9.6449 -3.3932 0.7692 C 0 0 0 0 0 0 -8.6027 -3.1071 -0.0126 N 0 0 0 0 0 0 0.0262 6.0060 -1.9680 H 0 0 0 0 0 0 -0.1508 4.7696 -3.2075 H 0 0 0 0 0 0 -0.8271 4.5046 -1.6144 H 0 0 0 0 0 0 1.2672 3.2116 -1.8608 H 0 0 0 0 0 0 3.4453 4.2954 -2.3189 H 0 0 0 0 0 0 2.3161 4.5660 -3.6376 H 0 0 0 0 0 0 2.6496 5.8567 -2.4874 H 0 0 0 0 0 0 1.7296 5.6251 -0.0455 H 0 0 0 0 0 0 2.6600 4.1614 0.0190 H 0 0 0 0 0 0 -0.5105 3.2565 2.9642 H 0 0 0 0 0 0 0.5424 4.0011 4.1818 H 0 0 0 0 0 0 1.3972 2.0868 0.1492 H 0 0 0 0 0 0 -2.1577 -0.1988 1.0238 H 0 0 0 0 0 0 1.4029 0.1212 -0.8160 H 0 0 0 0 0 0 2.0201 0.2908 0.8161 H 0 0 0 0 0 0 2.4125 -1.7656 1.9847 H 0 0 0 0 0 0 0.8217 -3.8024 0.8955 H 0 0 0 0 0 0 -3.2327 -2.1226 2.0105 H 0 0 0 0 0 0 -5.5654 -2.4542 2.5754 H 0 0 0 0 0 0 -6.4654 -3.3657 -1.5531 H 0 0 0 0 0 0 -4.0861 -3.0210 -2.1317 H 0 0 0 0 0 0 -7.4269 -3.6271 2.9470 H 0 0 0 0 0 0 -10.6508 -3.4294 0.3759 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 10 1 0 0 0 7 8 2 0 0 0 7 9 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 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 35 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 34 35 2 0 0 0 34 58 1 0 0 0 M END > ZINC03840217 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -33.3583 > 7.33345e-05 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03840217-479 $$$$ ZINC03840219 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.9231 -5.7360 -6.9488 C 0 0 0 0 0 0 2.7727 -6.6488 -6.0487 C 0 0 0 0 0 0 2.4880 -8.1246 -6.3666 C 0 0 0 0 0 0 4.2868 -6.3517 -6.1654 C 0 0 0 0 0 0 4.7261 -4.9361 -5.7111 C 0 0 2 0 0 0 4.2351 -4.1805 -6.3265 H 0 0 0 0 0 0 6.2512 -4.7650 -5.8785 C 0 0 0 0 0 0 6.9668 -5.6656 -6.3012 O 0 0 0 0 0 0 6.7726 -3.6035 -5.5084 N 0 0 0 0 0 0 4.3562 -4.7603 -4.3057 N 0 0 0 0 0 0 4.2164 -3.5950 -3.6618 C 0 0 0 0 0 0 4.4459 -2.5228 -4.2223 O 0 0 0 0 0 0 3.7996 -3.7509 -2.2702 C 0 0 0 0 0 0 3.3480 -2.6540 -1.6274 C 0 0 0 0 0 0 2.8849 -2.6165 -0.1777 C 0 0 2 0 0 0 3.6228 -2.0565 0.3976 H 0 0 0 0 0 0 2.7621 -4.0325 0.4404 C 0 0 1 0 0 0 1.7807 -4.4520 0.2126 H 0 0 0 0 0 0 3.8613 -4.9992 -0.0370 C 0 0 1 0 0 0 3.6751 -5.9909 0.3808 H 0 0 0 0 0 0 3.9056 -5.1064 -1.5698 C 0 0 0 0 0 0 5.1114 -4.5489 0.4723 O 0 0 0 0 0 0 2.9441 -3.9696 1.8367 O 0 0 0 0 0 0 1.5907 -2.0233 -0.0957 O 0 0 0 0 0 0 1.4515 -0.6530 -0.1387 C 0 0 0 0 0 0 2.5182 0.2693 -0.2996 C 0 0 0 0 0 0 2.2668 1.6559 -0.3353 C 0 0 0 0 0 0 0.9501 2.1347 -0.2083 C 0 0 0 0 0 0 0.6746 3.5082 -0.2406 C 0 0 0 0 0 0 -0.6596 3.9246 -0.1090 C 0 0 0 0 0 0 -1.6844 3.0667 0.0457 N 0 0 0 0 0 0 -1.4130 1.7474 0.0764 C 0 0 0 0 0 0 -0.1131 1.2265 -0.0474 C 0 0 0 0 0 0 0.1376 -0.1594 -0.0131 C 0 0 0 0 0 0 0.8653 -5.9931 -6.8822 H 0 0 0 0 0 0 2.0118 -4.6883 -6.6612 H 0 0 0 0 0 0 2.2172 -5.8218 -7.9955 H 0 0 0 0 0 0 2.4581 -6.4824 -5.0180 H 0 0 0 0 0 0 3.0428 -8.7884 -5.7027 H 0 0 0 0 0 0 1.4292 -8.3581 -6.2487 H 0 0 0 0 0 0 2.7688 -8.3723 -7.3912 H 0 0 0 0 0 0 4.5942 -6.5029 -7.2022 H 0 0 0 0 0 0 4.8393 -7.0971 -5.5900 H 0 0 0 0 0 0 6.1445 -2.8998 -5.1264 H 0 0 0 0 0 0 7.7629 -3.4523 -5.5968 H 0 0 0 0 0 0 4.1951 -5.6029 -3.7817 H 0 0 0 0 0 0 3.2972 -1.7090 -2.1503 H 0 0 0 0 0 0 3.0670 -5.7163 -1.9099 H 0 0 0 0 0 0 4.8174 -5.6262 -1.8678 H 0 0 0 0 0 0 5.7712 -5.2035 0.2928 H 0 0 0 0 0 0 3.8896 -3.9141 1.9329 H 0 0 0 0 0 0 3.5407 -0.0578 -0.4036 H 0 0 0 0 0 0 3.0858 2.3463 -0.4595 H 0 0 0 0 0 0 1.4598 4.2368 -0.3621 H 0 0 0 0 0 0 -0.9122 4.9750 -0.1287 H 0 0 0 0 0 0 -2.2617 1.0912 0.2026 H 0 0 0 0 0 0 -0.6777 -0.8560 0.1129 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 10 1 0 0 0 7 8 2 0 0 0 7 9 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 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 47 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 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 34 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 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 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 M END > ZINC03840219 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > -97.3748 > 9.58656e-05 > 1 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > 5_R_10_7_4_6 > 15_R_24_17_14_16 > 17_R_23_15_19_18 > 19_R_22_17_21_20 > ZINC03840219-480 $$$$ ZINC03840223 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.1009 -1.9423 0.2621 C 0 0 0 0 0 0 0.4660 -0.5366 0.1773 C 0 0 0 0 0 0 -0.3819 0.5316 -0.1771 C 0 0 0 0 0 0 0.1229 1.8420 -0.2616 C 0 0 0 0 0 0 1.4782 2.1137 0.0040 C 0 0 0 0 0 0 2.3289 1.0364 0.3579 C 0 0 0 0 0 0 1.8309 -0.2815 0.4468 C 0 0 0 0 0 0 2.7730 -1.4085 0.8320 C 0 0 0 0 0 0 1.8715 3.4324 -0.1027 O 0 0 0 0 0 0 3.2276 3.7986 0.1419 C 0 0 2 0 0 0 3.9232 3.0824 -0.2966 H 0 0 0 0 0 0 3.4899 3.8513 1.6414 C 0 0 0 0 0 0 4.0222 4.9014 2.2992 C 0 0 0 0 0 0 4.4439 6.1774 1.5696 C 0 0 0 0 0 0 4.6116 5.9766 0.0565 C 0 0 2 0 0 0 4.6618 6.9560 -0.4238 H 0 0 0 0 0 0 3.4471 5.1703 -0.5478 C 0 0 1 0 0 0 2.5298 5.7595 -0.4977 H 0 0 0 0 0 0 3.8250 4.9866 -1.8933 O 0 0 0 0 0 0 5.8300 5.2991 -0.2284 O 0 0 0 0 0 0 4.2412 4.7638 3.7361 C 0 0 0 0 0 0 4.2719 3.7023 4.3582 O 0 0 0 0 0 0 4.4230 5.9394 4.3462 N 0 0 0 0 0 0 4.9190 6.1711 5.7050 C 0 0 1 0 0 0 5.7574 5.5003 5.9017 H 0 0 0 0 0 0 5.4020 7.6409 5.7786 C 0 0 0 0 0 0 6.3295 8.0346 4.6669 C 0 0 0 0 0 0 6.1477 9.0296 3.7393 C 0 0 0 0 0 0 7.2204 9.1278 2.8058 C 0 0 0 0 0 0 8.2086 8.2078 3.0369 C 0 0 0 0 0 0 7.8461 7.2076 4.4153 S 0 0 0 0 0 0 3.8285 5.9142 6.7694 C 0 0 0 0 0 0 3.6026 6.7155 7.6689 O 0 0 0 0 0 0 3.1213 4.7968 6.6718 N 0 0 0 0 0 0 0.0204 -2.3428 1.2686 H 0 0 0 0 0 0 -1.1643 -1.9580 0.0221 H 0 0 0 0 0 0 0.4094 -2.6024 -0.4394 H 0 0 0 0 0 0 -1.4263 0.3549 -0.3880 H 0 0 0 0 0 0 -0.5365 2.6522 -0.5356 H 0 0 0 0 0 0 3.3734 1.1978 0.5715 H 0 0 0 0 0 0 2.4311 -1.8964 1.7449 H 0 0 0 0 0 0 2.8219 -2.1528 0.0371 H 0 0 0 0 0 0 3.7847 -1.0425 1.0087 H 0 0 0 0 0 0 3.2246 2.9559 2.1861 H 0 0 0 0 0 0 3.6738 6.9291 1.7487 H 0 0 0 0 0 0 5.3733 6.5716 1.9846 H 0 0 0 0 0 0 4.7512 4.7740 -1.8319 H 0 0 0 0 0 0 6.5491 5.8009 0.1279 H 0 0 0 0 0 0 4.3635 6.7627 3.7712 H 0 0 0 0 0 0 4.5433 8.3149 5.7797 H 0 0 0 0 0 0 5.9027 7.8074 6.7339 H 0 0 0 0 0 0 5.2916 9.6885 3.6996 H 0 0 0 0 0 0 7.2324 9.8652 2.0153 H 0 0 0 0 0 0 9.1360 8.0659 2.4993 H 0 0 0 0 0 0 3.3575 4.1511 5.9192 H 0 0 0 0 0 0 2.4029 4.5978 7.3467 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 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 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 44 1 0 0 0 13 14 1 0 0 0 13 21 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 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 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 24 1 0 0 0 23 49 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 50 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 2 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 32 33 2 0 0 0 32 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03840223 > 10_R_9_17_12_11 > 15_R_20_17_14_16 > 17_R_19_10_15_18 > 24_S_23_32_26_25 > -53.9532 > 8.41193e-05 > 1 > 10_R_9_17_12_11 > 15_R_20_17_14_16 > 17_R_19_10_15_18 > 24_S_23_32_26_25 > 10_R_9_17_12_11 > 15_R_20_17_14_16 > 17_R_19_10_15_18 > 24_S_23_32_26_25 > ZINC03840223-481 $$$$ ZINC03840224 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.2177 1.5418 2.6763 C 0 0 0 0 0 0 9.6053 2.4398 3.5985 C 0 0 0 0 0 0 8.8725 1.8012 4.5672 C 0 0 0 0 0 0 8.9404 0.0681 4.3693 S 0 0 0 0 0 0 9.9462 0.2288 2.9571 C 0 0 0 0 0 0 8.0869 2.4282 5.6812 C 0 0 0 0 0 0 6.5774 2.0819 5.6598 C 0 0 1 0 0 0 6.4414 1.0245 5.8945 H 0 0 0 0 0 0 5.8234 2.9175 6.7188 C 0 0 0 0 0 0 6.4171 3.5546 7.5812 O 0 0 0 0 0 0 4.4990 2.9422 6.6576 N 0 0 0 0 0 0 6.0859 2.3434 4.3049 N 0 0 0 0 0 0 4.9690 1.8738 3.7398 C 0 0 0 0 0 0 4.0929 1.3208 4.4044 O 0 0 0 0 0 0 4.9341 2.0865 2.2959 C 0 0 0 0 0 0 3.7426 1.9786 1.6733 C 0 0 0 0 0 0 3.5209 2.1296 0.1740 C 0 0 2 0 0 0 3.2566 1.1509 -0.2276 H 0 0 0 0 0 0 4.7888 2.6297 -0.5663 C 0 0 1 0 0 0 4.8191 3.7205 -0.5506 H 0 0 0 0 0 0 6.0976 2.0689 0.0199 C 0 0 1 0 0 0 6.9480 2.5173 -0.4978 H 0 0 0 0 0 0 6.2237 2.3628 1.5218 C 0 0 0 0 0 0 6.1411 0.6676 -0.2233 O 0 0 0 0 0 0 4.7906 2.1702 -1.8989 O 0 0 0 0 0 0 2.4997 3.0935 -0.0721 O 0 0 0 0 0 0 1.1710 2.7520 0.0792 C 0 0 0 0 0 0 0.7015 1.4673 0.4798 C 0 0 0 0 0 0 -0.6804 1.2071 0.6127 C 0 0 0 0 0 0 -1.5851 2.2452 0.3393 C 0 0 0 0 0 0 -1.1390 3.4988 -0.0529 C 0 0 0 0 0 0 0.2321 3.7738 -0.1894 C 0 0 0 0 0 0 -2.2834 4.4441 -0.2935 C 0 0 0 0 0 0 -3.5201 3.6598 0.2083 C 0 0 0 0 0 0 -3.0860 2.1881 0.4131 C 0 0 0 0 0 0 10.8336 1.8861 1.8574 H 0 0 0 0 0 0 9.7264 3.5112 3.5210 H 0 0 0 0 0 0 10.2887 -0.6559 2.4381 H 0 0 0 0 0 0 8.2205 3.5110 5.6437 H 0 0 0 0 0 0 8.5139 2.1160 6.6358 H 0 0 0 0 0 0 4.0480 2.3819 5.9351 H 0 0 0 0 0 0 3.9761 3.4761 7.3303 H 0 0 0 0 0 0 6.7444 2.7998 3.6965 H 0 0 0 0 0 0 2.8543 1.7598 2.2493 H 0 0 0 0 0 0 6.4728 3.4156 1.6618 H 0 0 0 0 0 0 7.0532 1.7841 1.9324 H 0 0 0 0 0 0 6.9511 0.3222 0.1235 H 0 0 0 0 0 0 5.0901 1.2698 -1.8179 H 0 0 0 0 0 0 1.3802 0.6581 0.6969 H 0 0 0 0 0 0 -1.0310 0.2319 0.9170 H 0 0 0 0 0 0 0.5685 4.7526 -0.4976 H 0 0 0 0 0 0 -2.1440 5.3837 0.2423 H 0 0 0 0 0 0 -2.3547 4.6572 -1.3606 H 0 0 0 0 0 0 -3.8105 4.0668 1.1776 H 0 0 0 0 0 0 -4.3829 3.7606 -0.4505 H 0 0 0 0 0 0 -3.4235 1.7867 1.3692 H 0 0 0 0 0 0 -3.4610 1.5490 -0.3870 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 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 9 1 0 0 0 7 12 1 0 0 0 9 10 2 0 0 0 9 11 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 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 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 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 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 49 1 0 0 0 29 30 1 0 0 0 29 50 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 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 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03840224 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 > -40.8822 > 5.89885e-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 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 > ZINC03840224-482 $$$$ ZINC03840225 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2733 2.7916 3.9768 C 0 0 0 0 0 0 0.4982 2.6856 2.7852 C 0 0 0 0 0 0 0.0931 1.4019 2.5177 C 0 0 0 0 0 0 0.6481 0.2962 3.7493 S 0 0 0 0 0 0 1.4456 1.5863 4.6045 C 0 0 0 0 0 0 -0.7168 0.9240 1.3486 C 0 0 0 0 0 0 -0.0030 -0.1429 0.4818 C 0 0 1 0 0 0 0.0903 -1.0715 1.0480 H 0 0 0 0 0 0 -0.8251 -0.4303 -0.7948 C 0 0 0 0 0 0 -1.9744 -0.0258 -0.9278 O 0 0 0 0 0 0 -0.2393 -1.1200 -1.7640 N 0 0 0 0 0 0 1.3334 0.3685 0.1681 N 0 0 0 0 0 0 2.3964 -0.3308 -0.2422 C 0 0 0 0 0 0 2.2939 -1.4971 -0.6217 O 0 0 0 0 0 0 3.6378 0.4353 -0.1748 C 0 0 0 0 0 0 4.7033 -0.0336 -0.8560 C 0 0 0 0 0 0 6.0835 0.6094 -0.8725 C 0 0 2 0 0 0 6.7655 -0.0462 -0.3299 H 0 0 0 0 0 0 6.0993 1.9996 -0.1857 C 0 0 1 0 0 0 5.8242 2.7712 -0.9067 H 0 0 0 0 0 0 5.1705 2.0833 1.0394 C 0 0 1 0 0 0 5.1742 3.1036 1.4284 H 0 0 0 0 0 0 3.7267 1.6936 0.6902 C 0 0 0 0 0 0 5.6874 1.2364 2.0590 O 0 0 0 0 0 0 7.3794 2.2691 0.3389 O 0 0 0 0 0 0 6.5084 0.8155 -2.2182 O 0 0 0 0 0 0 7.0229 -0.2348 -2.9505 C 0 0 0 0 0 0 7.4465 0.0721 -4.2690 C 0 0 0 0 0 0 7.9886 -0.9178 -5.1196 C 0 0 0 0 0 0 8.0951 -2.2218 -4.6159 C 0 0 0 0 0 0 7.6884 -2.5363 -3.3371 C 0 0 0 0 0 0 7.1476 -1.5702 -2.4737 C 0 0 0 0 0 0 7.8989 -3.8572 -3.1058 O 0 0 0 0 0 0 8.4587 -4.3697 -4.2877 C 0 0 0 0 0 0 8.5742 -3.3334 -5.2287 O 0 0 0 0 0 0 1.6630 3.7360 4.3302 H 0 0 0 0 0 0 0.2645 3.5470 2.1753 H 0 0 0 0 0 0 1.9718 1.3754 5.5254 H 0 0 0 0 0 0 -0.9899 1.7823 0.7319 H 0 0 0 0 0 0 -1.6612 0.5170 1.7140 H 0 0 0 0 0 0 0.7112 -1.4510 -1.6017 H 0 0 0 0 0 0 -0.7447 -1.3258 -2.6086 H 0 0 0 0 0 0 1.4967 1.3219 0.4445 H 0 0 0 0 0 0 4.6112 -0.9399 -1.4383 H 0 0 0 0 0 0 3.2593 2.5083 0.1352 H 0 0 0 0 0 0 3.1559 1.5708 1.6125 H 0 0 0 0 0 0 5.1259 1.2943 2.8188 H 0 0 0 0 0 0 7.3882 1.7770 1.1544 H 0 0 0 0 0 0 7.3541 1.0862 -4.6291 H 0 0 0 0 0 0 8.3112 -0.6812 -6.1223 H 0 0 0 0 0 0 6.8432 -1.8742 -1.4851 H 0 0 0 0 0 0 7.8163 -5.1560 -4.6860 H 0 0 0 0 0 0 9.4456 -4.7828 -4.0757 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 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 9 1 0 0 0 7 12 1 0 0 0 9 10 2 0 0 0 9 11 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 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 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 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 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 49 1 0 0 0 29 30 1 0 0 0 29 50 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 51 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03840225 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 > -40.3719 > 8.11626e-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 > 7_S_12_9_6_8 > 17_R_26_19_16_18 > 19_R_25_17_21_20 > 21_R_24_19_23_22 > ZINC03840225-483 $$$$ ZINC03840227 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.9755 -0.9785 0.1232 C 0 0 0 0 0 0 2.2451 0.4573 0.1519 N 0 0 0 0 0 0 3.6614 0.8058 0.0651 C 0 0 0 0 0 0 1.2584 1.3901 0.2375 C 0 0 0 0 0 0 1.5586 2.7370 0.5473 C 0 0 0 0 0 0 0.5368 3.6998 0.6363 C 0 0 0 0 0 0 -0.8038 3.3359 0.4174 C 0 0 0 0 0 0 -1.1347 1.9946 0.1067 C 0 0 0 0 0 0 -0.0975 1.0429 0.0210 C 0 0 0 0 0 0 -2.4146 1.5307 -0.1240 O 0 0 0 0 0 0 -3.5249 2.4232 -0.0601 C 0 0 2 0 0 0 -3.2989 3.3819 -0.5279 H 0 0 0 0 0 0 -3.8976 2.6858 1.3929 C 0 0 0 0 0 0 -5.1314 2.5354 1.9164 C 0 0 0 0 0 0 -6.3182 2.0876 1.0621 C 0 0 0 0 0 0 -6.0723 2.2563 -0.4443 C 0 0 2 0 0 0 -6.8343 1.6952 -0.9892 H 0 0 0 0 0 0 -4.6759 1.7558 -0.8571 C 0 0 1 0 0 0 -4.6264 0.6719 -0.7398 H 0 0 0 0 0 0 -4.5841 2.0944 -2.2221 O 0 0 0 0 0 0 -6.1955 3.6221 -0.8236 O 0 0 0 0 0 0 -5.3179 2.8703 3.3253 C 0 0 0 0 0 0 -4.5477 3.5437 4.0096 O 0 0 0 0 0 0 -6.4497 2.3697 3.8309 N 0 0 0 0 0 0 -7.0843 2.7122 5.1059 C 0 0 1 0 0 0 -7.0411 3.7933 5.2511 H 0 0 0 0 0 0 -8.5629 2.2581 5.0255 C 0 0 0 0 0 0 -9.2782 2.7245 3.7917 C 0 0 0 0 0 0 -9.8738 1.9503 2.8278 C 0 0 0 0 0 0 -10.4528 2.7155 1.7736 C 0 0 0 0 0 0 -10.2937 4.0645 1.9503 C 0 0 0 0 0 0 -9.4380 4.4234 3.4237 S 0 0 0 0 0 0 -6.3813 2.0309 6.3016 C 0 0 0 0 0 0 -7.0110 1.4270 7.1624 O 0 0 0 0 0 0 -5.0586 2.1019 6.3624 N 0 0 0 0 0 0 1.6045 -1.2768 -0.8582 H 0 0 0 0 0 0 2.8668 -1.5686 0.3397 H 0 0 0 0 0 0 1.2273 -1.2470 0.8703 H 0 0 0 0 0 0 3.8152 1.6288 -0.6342 H 0 0 0 0 0 0 4.0402 1.1078 1.0423 H 0 0 0 0 0 0 4.2688 -0.0284 -0.2879 H 0 0 0 0 0 0 2.5737 3.0531 0.7312 H 0 0 0 0 0 0 0.7840 4.7232 0.8764 H 0 0 0 0 0 0 -1.5538 4.1069 0.4993 H 0 0 0 0 0 0 -0.3723 0.0304 -0.2291 H 0 0 0 0 0 0 -3.0866 3.0269 2.0212 H 0 0 0 0 0 0 -6.5022 1.0346 1.2801 H 0 0 0 0 0 0 -7.2230 2.6310 1.3408 H 0 0 0 0 0 0 -4.9611 2.9684 -2.2554 H 0 0 0 0 0 0 -7.0594 3.9283 -0.5872 H 0 0 0 0 0 0 -7.0159 1.8136 3.2126 H 0 0 0 0 0 0 -8.6210 1.1693 5.0789 H 0 0 0 0 0 0 -9.0986 2.6207 5.9045 H 0 0 0 0 0 0 -9.9184 0.8703 2.8430 H 0 0 0 0 0 0 -10.9656 2.2555 0.9405 H 0 0 0 0 0 0 -10.6420 4.8720 1.3211 H 0 0 0 0 0 0 -4.5787 2.6301 5.6346 H 0 0 0 0 0 0 -4.5683 1.6695 7.1265 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 3 39 1 0 0 0 3 40 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 43 1 0 0 0 7 8 2 0 0 0 7 44 1 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 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 22 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 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 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 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 2 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 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 > ZINC03840227 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_S_24_33_27_26 > -46.6959 > 9.71728e-05 > 1 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_S_24_33_27_26 > 11_R_10_18_13_12 > 16_R_21_18_15_17 > 18_R_20_11_16_19 > 25_S_24_33_27_26 > ZINC03840227-484 $$$$ ZINC03840234 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0843 -0.4935 0.3833 C 0 0 0 0 0 0 -0.8943 0.6572 0.4331 C 0 0 0 0 0 0 -0.4254 1.8736 -0.0963 C 0 0 0 0 0 0 0.8671 1.9486 -0.6507 C 0 0 0 0 0 0 1.6772 0.7981 -0.7028 C 0 0 0 0 0 0 1.1972 -0.4324 -0.2055 C 0 0 0 0 0 0 2.0209 -1.7029 -0.3774 C 0 0 0 0 0 0 2.2966 -2.0706 -1.8581 C 0 0 1 0 0 0 3.0106 -1.3634 -2.2844 H 0 0 0 0 0 0 2.8928 -3.4896 -1.9609 C 0 0 0 0 0 0 3.3188 -4.0834 -0.9773 O 0 0 0 0 0 0 2.9152 -4.0593 -3.1584 N 0 0 0 0 0 0 1.0237 -1.9710 -2.5770 N 0 0 0 0 0 0 0.8548 -1.7646 -3.8863 C 0 0 0 0 0 0 1.7783 -1.9358 -4.6817 O 0 0 0 0 0 0 -0.4930 -1.3075 -4.2253 C 0 0 0 0 0 0 -0.7978 -1.1702 -5.5321 C 0 0 0 0 0 0 -2.1292 -0.6684 -6.0736 C 0 0 2 0 0 0 -1.9656 0.3218 -6.5002 H 0 0 0 0 0 0 -3.2120 -0.5460 -4.9717 C 0 0 1 0 0 0 -3.7171 -1.5048 -4.8426 H 0 0 0 0 0 0 -2.6559 -0.0702 -3.6173 C 0 0 1 0 0 0 -3.4546 -0.0935 -2.8729 H 0 0 0 0 0 0 -1.4987 -0.9517 -3.1268 C 0 0 0 0 0 0 -2.2342 1.2835 -3.7386 O 0 0 0 0 0 0 -4.1492 0.4470 -5.3208 O 0 0 0 0 0 0 -2.6360 -1.5835 -7.0430 O 0 0 0 0 0 0 -2.1519 -1.5654 -8.3344 C 0 0 0 0 0 0 -1.1170 -0.7157 -8.8029 C 0 0 0 0 0 0 -0.6947 -0.7808 -10.1456 C 0 0 0 0 0 0 -1.2970 -1.6894 -11.0339 C 0 0 0 0 0 0 -2.3236 -2.5355 -10.5795 C 0 0 0 0 0 0 -2.7453 -2.4712 -9.2373 C 0 0 0 0 0 0 -0.8885 -1.7496 -12.3226 F 0 0 0 0 0 0 -1.2363 2.9681 -0.0812 O 0 0 0 0 0 0 -0.4648 -1.4247 0.7784 H 0 0 0 0 0 0 -1.8814 0.6047 0.8700 H 0 0 0 0 0 0 1.2420 2.8768 -1.0568 H 0 0 0 0 0 0 2.6572 0.8592 -1.1541 H 0 0 0 0 0 0 2.9670 -1.5788 0.1523 H 0 0 0 0 0 0 1.5081 -2.5249 0.1261 H 0 0 0 0 0 0 2.5792 -3.5136 -3.9499 H 0 0 0 0 0 0 3.2975 -4.9834 -3.2653 H 0 0 0 0 0 0 0.2145 -1.8400 -1.9930 H 0 0 0 0 0 0 -0.0597 -1.4112 -6.2842 H 0 0 0 0 0 0 -1.8985 -1.8868 -2.7317 H 0 0 0 0 0 0 -1.0080 -0.4401 -2.2994 H 0 0 0 0 0 0 -2.0377 1.6176 -2.8726 H 0 0 0 0 0 0 -3.7136 1.2553 -5.0669 H 0 0 0 0 0 0 -0.6240 -0.0065 -8.1571 H 0 0 0 0 0 0 0.0939 -0.1334 -10.4988 H 0 0 0 0 0 0 -2.7863 -3.2320 -11.2625 H 0 0 0 0 0 0 -3.5359 -3.1222 -8.8941 H 0 0 0 0 0 0 -0.7942 3.7757 -0.2968 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 35 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 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 12 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 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 45 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 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 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 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03840234 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 > -53.53 > 0.00011797 > 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 > 8_S_13_10_7_9 > 18_R_27_20_17_19 > 20_R_26_18_22_21 > 22_R_25_20_24_23 > ZINC03840234-485 $$$$ ZINC03840253 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2562 2.8979 0.1720 C 0 0 0 0 0 0 0.0281 3.5867 0.1513 C 0 0 0 0 0 0 -1.1882 2.8922 -0.0086 C 0 0 0 0 0 0 -1.1563 1.4821 -0.1558 C 0 0 0 0 0 0 0.0728 0.7939 -0.1374 C 0 0 0 0 0 0 1.2804 1.4956 0.0341 C 0 0 0 0 0 0 2.4949 0.7800 0.0384 N 0 0 0 0 0 0 2.9587 -0.2763 -0.7376 C 0 0 0 0 0 0 4.2158 -0.5628 -0.2531 C 0 0 0 0 0 0 4.5142 0.2919 0.8092 N 0 0 0 0 0 0 3.4466 1.0648 0.9363 C 0 0 0 0 0 0 -2.3321 3.6600 -0.0151 O 0 0 0 0 0 0 -3.6144 3.0376 -0.0785 C 0 0 2 0 0 0 -3.6499 2.1261 0.5194 H 0 0 0 0 0 0 -3.9429 2.6676 -1.5169 C 0 0 0 0 0 0 -5.0926 2.9723 -2.1546 C 0 0 0 0 0 0 -6.2178 3.7415 -1.4578 C 0 0 0 0 0 0 -6.0763 3.7786 0.0728 C 0 0 2 0 0 0 -6.7254 4.5636 0.4666 H 0 0 0 0 0 0 -4.6266 4.0482 0.5151 C 0 0 1 0 0 0 -4.3412 5.0654 0.2413 H 0 0 0 0 0 0 -4.6655 3.9178 1.9181 O 0 0 0 0 0 0 -6.4989 2.5476 0.6489 O 0 0 0 0 0 0 -5.2279 2.5398 -3.5458 C 0 0 0 0 0 0 -4.4333 1.8168 -4.1442 O 0 0 0 0 0 0 -6.3186 3.0240 -4.1460 N 0 0 0 0 0 0 -6.6349 2.9229 -5.5624 C 0 0 1 0 0 0 -5.7276 3.1498 -6.1262 H 0 0 0 0 0 0 -7.1143 1.5130 -5.9557 C 0 0 0 0 0 0 -7.5887 1.5203 -7.4146 C 0 0 0 0 0 0 -8.7140 2.5506 -7.6299 C 0 0 0 0 0 0 -8.4936 3.8170 -6.9261 N 0 0 0 0 0 0 -7.6381 4.0280 -5.9187 C 0 0 0 0 0 0 -7.6580 5.0751 -5.2759 O 0 0 0 0 0 0 2.1798 3.4447 0.2824 H 0 0 0 0 0 0 0.0171 4.6616 0.2583 H 0 0 0 0 0 0 -2.0546 0.9003 -0.2907 H 0 0 0 0 0 0 0.0981 -0.2792 -0.2484 H 0 0 0 0 0 0 2.3971 -0.7255 -1.5455 H 0 0 0 0 0 0 4.9218 -1.3131 -0.5797 H 0 0 0 0 0 0 3.3705 1.8311 1.6961 H 0 0 0 0 0 0 -3.1706 2.1196 -2.0381 H 0 0 0 0 0 0 -6.1984 4.7624 -1.8434 H 0 0 0 0 0 0 -7.1924 3.3261 -1.7174 H 0 0 0 0 0 0 -5.2380 3.1678 2.0501 H 0 0 0 0 0 0 -7.4203 2.4258 0.4693 H 0 0 0 0 0 0 -6.8835 3.6945 -3.6456 H 0 0 0 0 0 0 -6.3090 0.7880 -5.8308 H 0 0 0 0 0 0 -7.9288 1.1954 -5.3035 H 0 0 0 0 0 0 -6.7449 1.7609 -8.0637 H 0 0 0 0 0 0 -7.9264 0.5263 -7.7110 H 0 0 0 0 0 0 -8.8489 2.7450 -8.6948 H 0 0 0 0 0 0 -9.6568 2.1359 -7.2697 H 0 0 0 0 0 0 -9.1117 4.5853 -7.1399 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 12 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 11 1 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 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 22 1 0 0 0 22 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 33 1 0 0 0 27 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 30 50 1 0 0 0 30 51 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 33 34 2 0 0 0 M END > ZINC03840253 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > -24.6425 > 0.00011413 > 1 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > ZINC03840253-486 $$$$ ZINC03840253 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2585 2.9682 0.1456 C 0 0 0 0 0 0 0.0203 3.6373 0.1342 C 0 0 0 0 0 0 -1.1875 2.9270 -0.0105 C 0 0 0 0 0 0 -1.1373 1.5175 -0.1505 C 0 0 0 0 0 0 0.0989 0.8428 -0.1431 C 0 0 0 0 0 0 1.3012 1.5651 0.0078 C 0 0 0 0 0 0 2.5386 0.8855 0.0198 N 0 0 0 0 0 0 2.9284 -0.0757 -0.8830 C 0 0 0 0 0 0 4.1877 -0.4834 -0.5219 C 0 0 0 0 0 0 3.5204 1.0724 0.9160 C 0 0 0 0 0 0 -2.3411 3.6803 -0.0076 O 0 0 0 0 0 0 -3.6158 3.0424 -0.0680 C 0 0 2 0 0 0 -3.6396 2.1330 0.5336 H 0 0 0 0 0 0 -3.9395 2.6612 -1.5040 C 0 0 0 0 0 0 -5.0926 2.9484 -2.1430 C 0 0 0 0 0 0 -6.2273 3.7071 -1.4502 C 0 0 0 0 0 0 -6.0870 3.7537 0.0807 C 0 0 2 0 0 0 -6.7455 4.5329 0.4706 H 0 0 0 0 0 0 -4.6403 4.0415 0.5229 C 0 0 1 0 0 0 -4.3675 5.0622 0.2494 H 0 0 0 0 0 0 -4.6755 3.9075 1.9257 O 0 0 0 0 0 0 -6.4940 2.5207 0.6637 O 0 0 0 0 0 0 -5.2224 2.5043 -3.5309 C 0 0 0 0 0 0 -4.4279 1.7694 -4.1163 O 0 0 0 0 0 0 -6.3046 2.9934 -4.1416 N 0 0 0 0 0 0 -6.6152 2.8862 -5.5589 C 0 0 1 0 0 0 -5.6985 3.0778 -6.1206 H 0 0 0 0 0 0 -7.1360 1.4877 -5.9385 C 0 0 0 0 0 0 -7.6114 1.4944 -7.3973 C 0 0 0 0 0 0 -8.7048 2.5567 -7.6226 C 0 0 0 0 0 0 -8.4407 3.8249 -6.9374 N 0 0 0 0 0 0 -7.5783 4.0208 -5.9330 C 0 0 0 0 0 0 -7.5584 5.0772 -5.3060 O 0 0 0 0 0 0 2.1635 3.5491 0.2476 H 0 0 0 0 0 0 -0.0125 4.7132 0.2369 H 0 0 0 0 0 0 -2.0340 0.9282 -0.2696 H 0 0 0 0 0 0 0.1070 -0.2329 -0.2443 H 0 0 0 0 0 0 2.2939 -0.3871 -1.7055 H 0 0 0 0 0 0 4.8498 -1.2175 -0.9670 H 0 0 0 0 0 0 3.4941 1.7597 1.7472 H 0 0 0 0 0 0 -3.1612 2.1202 -2.0227 H 0 0 0 0 0 0 -6.2210 4.7264 -1.8406 H 0 0 0 0 0 0 -7.1964 3.2782 -1.7090 H 0 0 0 0 0 0 -5.2666 3.1712 2.0558 H 0 0 0 0 0 0 -7.4183 2.3956 0.4987 H 0 0 0 0 0 0 -6.8659 3.6741 -3.6505 H 0 0 0 0 0 0 -6.3525 0.7407 -5.8053 H 0 0 0 0 0 0 -7.9601 1.2014 -5.2839 H 0 0 0 0 0 0 -6.7619 1.7018 -8.0502 H 0 0 0 0 0 0 -7.9808 0.5085 -7.6830 H 0 0 0 0 0 0 -8.8381 2.7409 -8.6896 H 0 0 0 0 0 0 -9.6590 2.1774 -7.2535 H 0 0 0 0 0 0 -9.0326 4.6105 -7.1635 H 0 0 0 0 0 0 4.5214 0.2428 0.5910 N 0 3 0 0 0 0 5.3982 0.1636 1.0978 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 11 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 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 54 1 0 0 0 10 40 1 0 0 0 10 54 2 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 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 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 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 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 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 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03840253 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_12_17_20 > 26_S_25_32_28_27 > 14.1012 > 8.78301e-05 > 1 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_12_17_20 > 26_S_25_32_28_27 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > 19_R_21_12_17_20 > 26_S_25_32_28_27 > ZINC03840253-487 $$$$ ZINC03840254 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.0675 -4.1383 -1.1239 C 0 0 0 0 0 0 -7.2277 -3.5088 -0.1845 C 0 0 0 0 0 0 -6.2652 -4.2600 0.5343 C 0 0 0 0 0 0 -6.1647 -5.6423 0.2840 C 0 0 0 0 0 0 -7.0041 -6.2746 -0.6534 C 0 0 0 0 0 0 -7.9710 -5.5261 -1.3628 C 0 0 0 0 0 0 -8.8338 -6.1309 -2.3146 N 0 0 0 0 0 0 -9.1428 -7.4299 -2.3427 C 0 0 0 0 0 0 -9.9902 -7.7359 -3.3176 N 0 0 0 0 0 0 -10.1753 -6.4969 -3.8713 C 0 0 0 0 0 0 -9.5102 -5.4935 -3.2969 N 0 0 0 0 0 0 -5.3967 -3.7423 1.4721 O 0 0 0 0 0 0 -5.4858 -2.3696 1.8485 C 0 0 2 0 0 0 -6.5222 -2.0373 1.9186 H 0 0 0 0 0 0 -4.7819 -1.5000 0.8169 C 0 0 0 0 0 0 -3.8576 -0.5568 1.0954 C 0 0 0 0 0 0 -3.4229 -0.2590 2.5324 C 0 0 0 0 0 0 -4.3838 -0.8245 3.5907 C 0 0 2 0 0 0 -3.8771 -0.8279 4.5580 H 0 0 0 0 0 0 -4.8420 -2.2548 3.2528 C 0 0 1 0 0 0 -3.9957 -2.9397 3.3299 H 0 0 0 0 0 0 -5.7951 -2.5517 4.2484 O 0 0 0 0 0 0 -5.5370 0.0003 3.7178 O 0 0 0 0 0 0 -3.2802 0.1780 -0.0303 C 0 0 0 0 0 0 -3.6586 0.1031 -1.1978 O 0 0 0 0 0 0 -2.2558 0.9608 0.3203 N 0 0 0 0 0 0 -1.3713 1.6739 -0.5882 C 0 0 1 0 0 0 -1.0991 0.9914 -1.3961 H 0 0 0 0 0 0 -2.0429 2.9161 -1.2035 C 0 0 0 0 0 0 -1.0102 3.7103 -2.0136 C 0 0 0 0 0 0 0.1864 4.1256 -1.1364 C 0 0 0 0 0 0 0.6300 3.0772 -0.2136 N 0 0 0 0 0 0 -0.0647 1.9928 0.1509 C 0 0 0 0 0 0 0.3197 1.2703 1.0675 O 0 0 0 0 0 0 -8.7939 -3.5485 -1.6644 H 0 0 0 0 0 0 -7.3430 -2.4455 -0.0441 H 0 0 0 0 0 0 -5.4293 -6.2234 0.8212 H 0 0 0 0 0 0 -6.8800 -7.3329 -0.8218 H 0 0 0 0 0 0 -8.7662 -8.1651 -1.6471 H 0 0 0 0 0 0 -10.8249 -6.3297 -4.7185 H 0 0 0 0 0 0 -5.0698 -1.6832 -0.2090 H 0 0 0 0 0 0 -2.4364 -0.7052 2.6706 H 0 0 0 0 0 0 -3.3078 0.8141 2.6902 H 0 0 0 0 0 0 -6.2933 -1.7430 4.3182 H 0 0 0 0 0 0 -5.2688 0.8578 4.0146 H 0 0 0 0 0 0 -1.9171 0.9089 1.2697 H 0 0 0 0 0 0 -2.4619 3.5468 -0.4184 H 0 0 0 0 0 0 -2.8724 2.6211 -1.8474 H 0 0 0 0 0 0 -1.4724 4.5908 -2.4618 H 0 0 0 0 0 0 -0.6581 3.0957 -2.8439 H 0 0 0 0 0 0 -0.0902 4.9939 -0.5363 H 0 0 0 0 0 0 1.0235 4.4368 -1.7628 H 0 0 0 0 0 0 1.4959 3.2253 0.2826 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 12 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 11 1 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 10 11 2 0 0 0 10 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 24 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 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 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 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 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 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 M END > ZINC03840254 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > -9.8707 > 0.000101711 > 1 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > 13_R_12_20_15_14 > 18_R_23_20_17_19 > 20_R_22_13_18_21 > 27_S_26_33_29_28 > ZINC03840254-488 $$$$ ZINC03840482 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.4157 1.1972 4.2234 C 0 0 0 0 0 0 10.0575 0.5528 4.5319 C 0 0 1 0 0 0 9.7400 0.8366 5.5364 H 0 0 0 0 0 0 8.9726 1.0319 3.5531 C 0 0 0 0 0 0 8.7299 2.2282 3.4235 O 0 0 0 0 0 0 8.3346 0.0713 2.8780 N 0 0 0 0 0 0 7.2979 0.2525 1.8702 C 0 0 1 0 0 0 7.5617 1.1048 1.2398 H 0 0 0 0 0 0 7.1986 -1.0098 1.0163 C 0 0 0 0 0 0 6.1076 -0.8854 -0.0547 C 0 0 0 0 0 0 4.7921 -0.4277 0.4482 N 0 0 0 0 0 0 4.7510 0.5862 1.5262 C 0 0 1 0 0 0 3.8586 0.4288 2.1347 H 0 0 0 0 0 0 5.9321 0.4759 2.5253 C 0 0 0 0 0 0 4.6279 1.9794 0.8854 C 0 0 0 0 0 0 5.5455 2.7904 0.9241 O 0 0 0 0 0 0 3.4790 2.2766 0.2704 N 0 0 0 0 0 0 2.3375 1.4384 0.1875 C 0 0 0 0 0 0 1.0826 2.0679 0.3112 C 0 0 0 0 0 0 -0.1043 1.3171 0.2477 C 0 0 0 0 0 0 -0.0684 -0.0771 0.0406 C 0 0 0 0 0 0 1.1909 -0.6979 -0.1050 C 0 0 0 0 0 0 2.4005 0.0301 -0.0299 C 0 0 0 0 0 0 3.6901 -0.7147 -0.2962 C 0 0 0 0 0 0 3.6926 -1.5759 -1.1772 O 0 0 0 0 0 0 -1.3140 -0.8649 -0.0339 C 0 0 0 0 0 0 -1.4062 -2.1358 0.5751 C 0 0 0 0 0 0 -2.5931 -2.8916 0.5080 C 0 0 0 0 0 0 -3.7248 -2.3879 -0.1775 C 0 0 0 0 0 0 -3.6352 -1.1221 -0.7859 C 0 0 0 0 0 0 -2.4469 -0.3700 -0.7159 C 0 0 0 0 0 0 -4.9243 -3.0548 -0.2946 O 0 0 0 0 0 0 -5.0357 -4.3408 0.2968 C 0 0 0 0 0 0 10.1975 -0.8642 4.4811 O 0 0 0 0 0 0 11.7659 0.9250 3.2268 H 0 0 0 0 0 0 11.3465 2.2857 4.2583 H 0 0 0 0 0 0 12.1758 0.8960 4.9435 H 0 0 0 0 0 0 8.6806 -0.8551 3.0975 H 0 0 0 0 0 0 6.9838 -1.8735 1.6478 H 0 0 0 0 0 0 8.1561 -1.2125 0.5340 H 0 0 0 0 0 0 6.0319 -1.8515 -0.5575 H 0 0 0 0 0 0 6.4329 -0.1750 -0.8165 H 0 0 0 0 0 0 5.7286 -0.3497 3.2083 H 0 0 0 0 0 0 5.9667 1.3684 3.1535 H 0 0 0 0 0 0 3.3950 3.2287 -0.0525 H 0 0 0 0 0 0 1.0175 3.1345 0.4729 H 0 0 0 0 0 0 -1.0528 1.8208 0.3651 H 0 0 0 0 0 0 1.2329 -1.7599 -0.3043 H 0 0 0 0 0 0 -0.5593 -2.5392 1.1103 H 0 0 0 0 0 0 -2.6087 -3.8553 0.9928 H 0 0 0 0 0 0 -4.4892 -0.7262 -1.3156 H 0 0 0 0 0 0 -2.4078 0.5929 -1.2033 H 0 0 0 0 0 0 -6.0343 -4.7364 0.1119 H 0 0 0 0 0 0 -4.3188 -5.0412 -0.1340 H 0 0 0 0 0 0 -4.8940 -4.2961 1.3775 H 0 0 0 0 0 0 10.8410 -1.1197 5.1246 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 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 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 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 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 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 26 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 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 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 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 56 1 0 0 0 M END > ZINC03840482 > 2_S_34_4_1_3 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > 10.6332 > 9.14482e-05 > 1 > 2_S_34_4_1_3 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > 2_S_34_4_1_3 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > ZINC03840482-489 $$$$ ZINC03842083 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.1291 0.7363 -0.7506 C 0 0 0 0 0 0 -0.5299 1.0860 0.7114 C 0 0 1 0 0 0 0.0325 2.4853 1.0831 C 0 0 0 0 0 0 -0.7143 3.6494 0.4255 C 0 0 0 0 0 0 -2.1940 3.6264 0.8224 C 0 0 2 0 0 0 -2.2471 3.6962 1.9109 H 0 0 0 0 0 0 -2.9287 2.3230 0.3762 C 0 0 1 0 0 0 -2.1014 1.0872 0.9093 C 0 0 1 0 0 0 -2.2066 1.1699 1.9930 H 0 0 0 0 0 0 -2.7242 -0.2976 0.5787 C 0 0 0 0 0 0 -1.9526 -1.3982 1.2139 C 0 0 0 0 0 0 -0.6823 -1.2717 1.7099 C 0 0 0 0 0 0 -0.2150 -2.4390 2.3301 N 0 0 0 0 0 0 -1.1040 -3.4265 2.2645 C 0 0 0 0 0 0 -2.6055 -2.9942 1.4638 S 0 0 0 0 0 0 -0.8802 -4.6836 2.7784 N 0 0 0 0 0 0 0.1084 0.0190 1.6894 C 0 0 1 0 0 0 -0.0037 0.4377 2.6916 H 0 0 0 0 0 0 1.6273 -0.2336 1.4707 C 0 0 0 0 0 0 2.4049 -0.3471 2.7825 C 0 0 0 0 0 0 3.0371 0.6215 3.1929 O 0 0 0 0 0 0 2.3398 -1.5216 3.4228 N 0 0 0 0 0 0 3.0279 -1.9671 4.6372 C 0 0 0 0 0 0 4.4431 -1.4567 4.8902 C 0 0 0 0 0 0 5.4162 -1.4375 3.8721 C 0 0 0 0 0 0 6.7106 -0.9843 4.1780 C 0 0 0 0 0 0 6.9809 -0.5646 5.4910 C 0 0 0 0 0 0 6.0632 -0.5878 6.4757 N 0 0 0 0 0 0 4.8223 -1.0155 6.1733 C 0 0 0 0 0 0 -4.3157 2.3139 1.0769 C 0 0 0 0 0 0 -3.1662 2.2829 -1.1687 C 0 0 0 0 0 0 -4.1196 3.2421 -1.5711 O 0 0 0 0 0 0 -2.8147 4.7955 0.3140 O 0 0 0 0 0 0 -0.4522 -0.2651 -1.0343 H 0 0 0 0 0 0 0.9478 0.7685 -0.9061 H 0 0 0 0 0 0 -0.5307 1.4226 -1.4853 H 0 0 0 0 0 0 -0.0108 2.6280 2.1641 H 0 0 0 0 0 0 1.0887 2.5623 0.8253 H 0 0 0 0 0 0 -0.5946 3.6233 -0.6573 H 0 0 0 0 0 0 -0.2571 4.5841 0.7524 H 0 0 0 0 0 0 -2.7497 -0.4720 -0.4957 H 0 0 0 0 0 0 -3.7563 -0.3532 0.9219 H 0 0 0 0 0 0 0.0466 -4.9520 3.0679 H 0 0 0 0 0 0 -1.5235 -5.4319 2.5678 H 0 0 0 0 0 0 1.8018 -1.1027 0.8357 H 0 0 0 0 0 0 2.0939 0.6018 0.9535 H 0 0 0 0 0 0 1.6645 -2.1717 3.0309 H 0 0 0 0 0 0 2.3967 -1.6929 5.4838 H 0 0 0 0 0 0 3.0618 -3.0567 4.6261 H 0 0 0 0 0 0 5.1748 -1.7655 2.8719 H 0 0 0 0 0 0 7.4796 -0.9492 3.4213 H 0 0 0 0 0 0 7.9643 -0.2085 5.7601 H 0 0 0 0 0 0 4.1138 -1.0195 6.9886 H 0 0 0 0 0 0 -4.2308 2.2029 2.1577 H 0 0 0 0 0 0 -4.8649 3.2401 0.9046 H 0 0 0 0 0 0 -4.9537 1.5120 0.7069 H 0 0 0 0 0 0 -2.2656 2.5083 -1.7298 H 0 0 0 0 0 0 -3.5253 1.3131 -1.5079 H 0 0 0 0 0 0 -3.8939 4.0358 -1.0861 H 0 0 0 0 0 0 -2.4390 5.5507 0.7450 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 17 1 0 0 0 2 3 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 5 7 1 0 0 0 5 33 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 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 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 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 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 29 53 1 0 0 0 30 54 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 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03842083 > 2_R_17_8_3_1 > 5_R_33_7_4_6 > 7_R_5_31_8_30 > 8_S_7_2_10_9 > 17_S_12_2_19_18 > -30.8461 > 9.04427e-05 > 1 > 2_R_17_8_3_1 > 5_R_33_7_4_6 > 7_R_5_31_8_30 > 8_S_7_2_10_9 > 17_S_12_2_19_18 > 2_R_17_8_3_1 > 5_R_33_7_4_6 > 7_R_5_31_8_30 > 8_S_7_2_10_9 > 17_S_12_2_19_18 > ZINC03842083-490 $$$$ ZINC03842250 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6432 12.9754 -3.2458 C 0 0 0 0 0 0 -2.7256 12.7991 -2.3621 C 0 0 0 0 0 0 -2.5328 12.9396 -0.9737 C 0 0 0 0 0 0 -1.2549 13.2538 -0.4635 C 0 0 0 0 0 0 -0.1736 13.4343 -1.3526 C 0 0 0 0 0 0 -0.3679 13.2954 -2.7411 C 0 0 0 0 0 0 -1.0347 13.3797 1.0307 C 0 0 0 0 0 0 -0.4985 12.1608 1.6229 N 0 0 0 0 0 0 -1.2023 11.2923 2.4426 C 0 0 0 0 0 0 -2.5391 11.0664 2.3828 C 0 0 0 0 0 0 -3.1993 10.1999 3.2565 N 0 0 0 0 0 0 -2.4820 9.6059 4.1536 C 0 0 0 0 0 0 -1.1039 9.7745 4.2848 N 0 0 0 0 0 0 -0.4040 10.6056 3.4718 C 0 0 0 0 0 0 0.8165 10.7603 3.5743 O 0 0 0 0 0 0 -0.5176 8.8709 5.2785 C 0 0 1 0 0 0 0.2224 9.3800 5.8984 H 0 0 0 0 0 0 -1.7347 8.4224 6.1127 C 0 0 0 0 0 0 -2.9520 8.6362 5.2056 C 0 0 0 0 0 0 0.1072 7.6871 4.5213 C 0 0 0 0 0 0 -0.6120 6.9265 3.8760 O 0 0 0 0 0 0 1.4429 7.5752 4.5303 N 0 0 0 0 0 0 2.2062 6.8746 3.4947 C 0 0 0 0 0 0 1.7950 7.3385 2.1019 C 0 0 0 0 0 0 2.1217 8.6489 1.6979 C 0 0 0 0 0 0 1.5328 9.2039 0.5475 C 0 0 0 0 0 0 0.6202 8.4436 -0.2142 C 0 0 0 0 0 0 0.3638 7.0989 0.1346 C 0 0 0 0 0 0 0.9522 6.5481 1.2914 C 0 0 0 0 0 0 -0.1009 9.0763 -1.3111 C 0 0 0 0 0 0 -0.2179 8.4722 -2.4931 N 0 0 0 0 0 0 -1.7977 12.8934 -4.3132 H 0 0 0 0 0 0 -3.7107 12.5781 -2.7505 H 0 0 0 0 0 0 -3.3735 12.8158 -0.3054 H 0 0 0 0 0 0 0.8064 13.6884 -0.9730 H 0 0 0 0 0 0 0.4582 13.4540 -3.4211 H 0 0 0 0 0 0 -1.9643 13.6756 1.5211 H 0 0 0 0 0 0 -0.3342 14.1958 1.2169 H 0 0 0 0 0 0 0.4506 12.2681 1.9735 H 0 0 0 0 0 0 -3.1733 11.5535 1.6575 H 0 0 0 0 0 0 -1.6622 7.3934 6.4697 H 0 0 0 0 0 0 -1.8222 9.0604 6.9932 H 0 0 0 0 0 0 -3.2557 7.7065 4.7227 H 0 0 0 0 0 0 -3.8065 9.0359 5.7523 H 0 0 0 0 0 0 1.9539 8.2207 5.1139 H 0 0 0 0 0 0 2.0500 5.7992 3.5963 H 0 0 0 0 0 0 3.2714 7.0558 3.6419 H 0 0 0 0 0 0 2.7533 9.2652 2.3235 H 0 0 0 0 0 0 1.7466 10.2322 0.2893 H 0 0 0 0 0 0 -0.3455 6.5068 -0.4272 H 0 0 0 0 0 0 0.6731 5.5539 1.6143 H 0 0 0 0 0 0 -1.0737 10.8413 -1.8489 H 0 0 0 0 0 0 -0.7545 8.8588 -3.2538 H 0 0 0 0 0 0 0.2562 7.5897 -2.6302 H 0 0 0 0 0 0 -0.6555 10.2706 -1.1257 N 0 3 0 0 0 0 -0.6276 10.6885 -0.1972 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 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 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 12 19 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 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 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 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 55 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03842250 > 16_S_13_20_18_17 > -53.8823 > 0.000120821 > 1 > 16_S_13_20_18_17 > 16_S_13_20_18_17 > ZINC03842250-491 $$$$ ZINC03842252 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.2842 5.3505 -2.7999 C 0 0 0 0 0 0 0.8062 6.3664 -1.7518 C 0 0 0 0 0 0 0.8592 5.8254 -0.3129 C 0 0 0 0 0 0 0.4825 6.9091 0.7134 C 0 0 0 0 0 0 0.6967 6.4718 2.1699 C 0 0 0 0 0 0 -0.0265 4.6785 -0.1827 N 0 0 0 0 0 0 0.2769 3.4137 0.2920 C 0 0 0 0 0 0 1.3589 3.0894 1.0454 C 0 0 0 0 0 0 1.5946 1.7943 1.5149 N 0 0 0 0 0 0 0.7277 0.8892 1.1991 C 0 0 0 0 0 0 -0.4101 1.1344 0.4320 N 0 0 0 0 0 0 -0.6918 2.3663 -0.0620 C 0 0 0 0 0 0 -1.7107 2.5914 -0.7243 O 0 0 0 0 0 0 -1.3101 -0.0177 0.3764 C 0 0 1 0 0 0 -1.7008 -0.1723 -0.6310 H 0 0 0 0 0 0 -0.4136 -1.1957 0.8087 C 0 0 0 0 0 0 0.7391 -0.5635 1.5962 C 0 0 0 0 0 0 -2.4492 0.2396 1.3774 C 0 0 0 0 0 0 -2.2442 0.1511 2.5869 O 0 0 0 0 0 0 -3.6219 0.6419 0.8704 N 0 0 0 0 0 0 -4.6579 1.3469 1.6234 C 0 0 0 0 0 0 -4.0987 2.4966 2.4557 C 0 0 0 0 0 0 -4.0335 2.4052 3.8617 C 0 0 0 0 0 0 -3.3897 3.4129 4.6080 C 0 0 0 0 0 0 -2.8096 4.5223 3.9518 C 0 0 0 0 0 0 -2.9048 4.6310 2.5469 C 0 0 0 0 0 0 -3.5499 3.6221 1.8056 C 0 0 0 0 0 0 -2.0906 5.5347 4.7180 C 0 0 0 0 0 0 -1.2065 5.1691 5.6458 N 0 0 0 0 0 0 2.3028 5.0206 -2.5934 H 0 0 0 0 0 0 0.6474 4.4659 -2.8252 H 0 0 0 0 0 0 1.2755 5.7891 -3.7982 H 0 0 0 0 0 0 -0.2050 6.6944 -1.9963 H 0 0 0 0 0 0 1.4358 7.2546 -1.8250 H 0 0 0 0 0 0 1.8896 5.5194 -0.1252 H 0 0 0 0 0 0 1.0867 7.7993 0.5310 H 0 0 0 0 0 0 -0.5543 7.2141 0.5675 H 0 0 0 0 0 0 1.7408 6.2118 2.3474 H 0 0 0 0 0 0 0.4327 7.2730 2.8594 H 0 0 0 0 0 0 0.0925 5.5992 2.4161 H 0 0 0 0 0 0 -0.8054 4.6595 -0.8330 H 0 0 0 0 0 0 2.0964 3.8225 1.3363 H 0 0 0 0 0 0 -0.0174 -1.6902 -0.0793 H 0 0 0 0 0 0 -0.9424 -1.9552 1.3875 H 0 0 0 0 0 0 1.6987 -1.0248 1.3610 H 0 0 0 0 0 0 0.5732 -0.6403 2.6714 H 0 0 0 0 0 0 -3.6830 0.6913 -0.1365 H 0 0 0 0 0 0 -5.4022 1.7360 0.9279 H 0 0 0 0 0 0 -5.1737 0.6329 2.2676 H 0 0 0 0 0 0 -4.4298 1.5326 4.3635 H 0 0 0 0 0 0 -3.3322 3.3135 5.6833 H 0 0 0 0 0 0 -2.4458 5.4571 2.0203 H 0 0 0 0 0 0 -3.5793 3.6854 0.7259 H 0 0 0 0 0 0 -1.8316 7.5694 4.9908 H 0 0 0 0 0 0 -0.9988 4.1813 5.7329 H 0 0 0 0 0 0 -0.6875 5.8181 6.2165 H 0 0 0 0 0 0 -2.3062 6.8311 4.4946 N 0 3 0 0 0 0 -3.0201 7.0838 3.8237 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 4 1 0 0 0 3 6 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 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 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 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 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 28 57 2 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03842252 > 14_S_11_18_16_15 > -57.7311 > 0.000109245 > 1 > 14_S_11_18_16_15 > 14_S_11_18_16_15 > ZINC03842252-492 $$$$ ZINC03842255 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -4.5973 -1.6482 2.1575 C 0 0 0 0 0 0 -4.4430 -0.3947 1.2896 C 0 0 0 0 0 0 -3.9025 0.8031 2.0808 C 0 0 0 0 0 0 -3.7567 1.9758 1.2330 N 0 0 0 0 0 0 -4.6957 2.9486 0.9441 C 0 0 0 0 0 0 -5.9933 2.9190 1.3439 C 0 0 0 0 0 0 -6.9111 3.9233 1.0159 N 0 0 0 0 0 0 -6.4602 4.9119 0.3196 C 0 0 0 0 0 0 -5.1550 5.0176 -0.1514 N 0 0 0 0 0 0 -4.2180 4.0764 0.1297 C 0 0 0 0 0 0 -3.0602 4.1861 -0.2793 O 0 0 0 0 0 0 -4.9539 6.2046 -0.9884 C 0 0 1 0 0 0 -4.4231 5.9431 -1.9064 H 0 0 0 0 0 0 -6.4031 6.6449 -1.3148 C 0 0 0 0 0 0 -7.2776 6.0796 -0.1766 C 0 0 2 0 0 0 -7.5099 7.0929 0.9679 C 0 0 0 0 0 0 -9.5466 6.4539 -1.2663 C 0 0 0 0 0 0 -10.0917 5.8736 -2.5796 C 0 0 0 0 0 0 -10.6936 6.7487 -0.2855 C 0 0 0 0 0 0 -4.1423 7.2937 -0.2502 C 0 0 0 0 0 0 -4.6651 8.3680 0.0290 O 0 0 0 0 0 0 -2.8845 6.9805 0.0879 N 0 0 0 0 0 0 -1.8551 7.7879 0.7472 C 0 0 0 0 0 0 -1.9207 9.3011 0.5638 C 0 0 0 0 0 0 -1.7802 9.8666 -0.7217 C 0 0 0 0 0 0 -1.7809 11.2671 -0.8893 C 0 0 0 0 0 0 -1.9233 12.1170 0.2310 C 0 0 0 0 0 0 -2.0783 11.5507 1.5166 C 0 0 0 0 0 0 -2.0750 10.1500 1.6807 C 0 0 0 0 0 0 -1.9008 13.5704 0.0638 C 0 0 0 0 0 0 -0.9833 14.1464 -0.7134 N 0 0 0 0 0 0 -4.9806 -2.4837 1.5705 H 0 0 0 0 0 0 -3.6410 -1.9567 2.5818 H 0 0 0 0 0 0 -5.2902 -1.4787 2.9822 H 0 0 0 0 0 0 -5.4093 -0.1441 0.8508 H 0 0 0 0 0 0 -3.7752 -0.6179 0.4563 H 0 0 0 0 0 0 -2.9240 0.5571 2.4971 H 0 0 0 0 0 0 -4.5466 1.0275 2.9325 H 0 0 0 0 0 0 -2.8317 2.1301 0.8425 H 0 0 0 0 0 0 -6.3840 2.1031 1.9374 H 0 0 0 0 0 0 -6.6769 6.1895 -2.2681 H 0 0 0 0 0 0 -6.5235 7.7206 -1.4573 H 0 0 0 0 0 0 -6.5765 7.3857 1.4501 H 0 0 0 0 0 0 -7.9797 8.0115 0.6152 H 0 0 0 0 0 0 -8.1407 6.6763 1.7551 H 0 0 0 0 0 0 -9.0534 7.3968 -1.5101 H 0 0 0 0 0 0 -10.6194 4.9307 -2.4247 H 0 0 0 0 0 0 -10.8002 6.5624 -3.0444 H 0 0 0 0 0 0 -9.2987 5.6991 -3.3085 H 0 0 0 0 0 0 -11.2486 5.8469 -0.0215 H 0 0 0 0 0 0 -10.3421 7.2056 0.6400 H 0 0 0 0 0 0 -11.4099 7.4455 -0.7252 H 0 0 0 0 0 0 -2.5961 6.0316 -0.1465 H 0 0 0 0 0 0 -1.8806 7.5504 1.8116 H 0 0 0 0 0 0 -0.8816 7.4470 0.3920 H 0 0 0 0 0 0 -1.6638 9.2209 -1.5814 H 0 0 0 0 0 0 -1.6761 11.6791 -1.8839 H 0 0 0 0 0 0 -2.1753 12.1821 2.3896 H 0 0 0 0 0 0 -2.1787 9.7291 2.6717 H 0 0 0 0 0 0 -2.7994 15.3448 0.6332 H 0 0 0 0 0 0 -0.2603 13.5649 -1.1174 H 0 0 0 0 0 0 -0.9312 15.1419 -0.8718 H 0 0 0 0 0 0 -8.5648 5.5168 -0.6672 N 0 3 0 0 0 0 -8.9874 5.0238 0.1107 H 0 0 0 0 0 0 -8.3369 4.8070 -1.3493 H 0 0 0 0 0 0 -2.7946 14.3370 0.6887 N 0 3 0 0 0 0 -3.5225 13.8862 1.2274 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 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 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 14 1 0 0 0 12 20 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 63 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 46 1 0 0 0 17 63 1 0 0 0 18 47 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 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 24 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 60 66 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 > ZINC03842255 > 12_S_9_20_14_13 > 15_R_63_8_14_16 > -14.6953 > 9.5754e-05 > 1 > 12_S_9_20_14_13 > 15_R_63_8_14_16 > 12_S_9_20_14_13 > 15_R_63_8_14_16 > ZINC03842255-493 $$$$ ZINC03850343 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8189 -1.4920 6.6902 C 0 0 0 0 0 0 2.1558 -0.2755 6.0417 O 0 0 0 0 0 0 1.4416 0.0929 4.9199 C 0 0 0 0 0 0 0.3802 -0.6753 4.3795 C 0 0 0 0 0 0 -0.3070 -0.2409 3.2318 C 0 0 0 0 0 0 0.0547 0.9675 2.6079 C 0 0 0 0 0 0 1.1102 1.7361 3.1381 C 0 0 0 0 0 0 1.8099 1.3068 4.2941 C 0 0 0 0 0 0 2.8511 2.0125 4.8616 O 0 0 0 0 0 0 3.2659 3.2222 4.2465 C 0 0 0 0 0 0 -0.6823 1.4365 1.3680 C 0 0 0 0 0 0 0.0020 0.9626 0.0781 C 0 0 0 0 0 0 -0.7219 1.4244 -1.0997 N 0 0 0 0 0 0 -0.3289 1.1776 -2.3530 C 0 0 0 0 0 0 0.6860 0.5358 -2.6149 O 0 0 0 0 0 0 -1.2109 1.7376 -3.4650 C 0 0 0 0 0 0 -0.6778 1.4059 -4.8738 C 0 0 0 0 0 0 -1.5554 1.9620 -5.9945 C 0 0 0 0 0 0 -2.5661 2.6035 -5.7133 O 0 0 0 0 0 0 -1.1255 1.6888 -7.2390 N 0 0 0 0 0 0 -1.6877 2.0442 -8.4915 C 0 0 0 0 0 0 -0.9590 1.5841 -9.6227 C 0 0 0 0 0 0 -1.4120 1.8705 -10.9289 C 0 0 0 0 0 0 -2.5918 2.6157 -11.0122 C 0 0 0 0 0 0 -3.2509 3.0317 -9.8755 C 0 0 0 0 0 0 -2.8301 2.7657 -8.6305 N 0 0 0 0 0 0 -4.3650 3.7355 -10.3309 N 0 0 0 0 0 0 -5.0407 4.1621 -9.7204 H 0 0 0 0 0 0 -4.3953 3.7548 -11.6709 C 0 0 0 0 0 0 -5.2434 4.2905 -12.3723 O 0 0 0 0 0 0 -3.3236 3.0780 -12.1089 N 0 0 0 0 0 0 -3.0865 2.9285 -13.0767 H 0 0 0 0 0 0 0.7927 -1.4761 7.0595 H 0 0 0 0 0 0 1.9539 -2.3479 6.0276 H 0 0 0 0 0 0 2.4752 -1.6339 7.5487 H 0 0 0 0 0 0 0.0728 -1.6065 4.8285 H 0 0 0 0 0 0 -1.1116 -0.8426 2.8340 H 0 0 0 0 0 0 1.3709 2.6566 2.6397 H 0 0 0 0 0 0 2.4647 3.9623 4.2423 H 0 0 0 0 0 0 4.0991 3.6427 4.8092 H 0 0 0 0 0 0 3.6104 3.0528 3.2255 H 0 0 0 0 0 0 -0.7429 2.5256 1.3852 H 0 0 0 0 0 0 -1.7093 1.0704 1.4066 H 0 0 0 0 0 0 0.0597 -0.1275 0.0611 H 0 0 0 0 0 0 1.0286 1.3324 0.0394 H 0 0 0 0 0 0 -1.5667 1.9576 -0.9632 H 0 0 0 0 0 0 -2.2182 1.3360 -3.3460 H 0 0 0 0 0 0 -1.2826 2.8192 -3.3412 H 0 0 0 0 0 0 0.3298 1.8081 -4.9886 H 0 0 0 0 0 0 -0.6051 0.3239 -4.9928 H 0 0 0 0 0 0 -0.2775 1.1513 -7.2856 H 0 0 0 0 0 0 -0.0516 1.0110 -9.5040 H 0 0 0 0 0 0 -0.8802 1.5348 -11.8069 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 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 14 15 2 0 0 0 14 16 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 2 0 0 0 18 20 1 0 0 0 20 21 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 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 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 M END > ZINC03850343 > -54.9304 > 0.000141354 > 1 > ZINC03850343-494 $$$$ ZINC03855207 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.0807 -1.6469 0.1963 C 0 0 0 0 0 0 8.3693 -1.0688 1.2513 C 0 0 0 0 0 0 7.0861 -0.6995 1.1191 N 0 0 0 0 0 0 6.5095 -0.9289 -0.0525 C 0 0 0 0 0 0 7.0919 -1.4540 -1.1189 N 0 0 0 0 0 0 8.3767 -1.8237 -0.9987 C 0 0 0 0 0 0 5.2027 -0.5684 -0.2464 N 0 0 0 0 0 0 4.0096 -0.1049 0.9062 S 0 0 0 0 0 0 2.9466 0.5312 0.1127 O 0 0 0 0 0 0 3.7272 -1.2952 1.7235 O 0 0 0 0 0 0 4.7963 1.1539 1.9097 C 0 0 0 0 0 0 5.1803 0.8663 3.2326 C 0 0 0 0 0 0 5.7761 1.8705 4.0211 C 0 0 0 0 0 0 5.9792 3.1674 3.4975 C 0 0 0 0 0 0 5.6065 3.4379 2.1559 C 0 0 0 0 0 0 5.0112 2.4335 1.3670 C 0 0 0 0 0 0 6.5802 4.1268 4.3588 N 0 0 0 0 0 0 6.5413 5.4648 4.2734 C 0 0 0 0 0 0 5.9968 6.1065 3.3803 O 0 0 0 0 0 0 7.1399 6.0671 5.3094 N 0 0 0 0 0 0 7.3329 7.5124 5.4182 C 0 0 0 0 0 0 6.1813 8.2433 6.1526 C 0 0 0 0 0 0 4.8000 8.0348 5.4886 C 0 0 0 0 0 0 3.6923 8.8634 6.1563 C 0 0 0 0 0 0 5.3352 10.5436 6.8917 C 0 0 0 0 0 0 6.4837 9.7541 6.2382 C 0 0 0 0 0 0 10.1141 -1.9440 0.2973 H 0 0 0 0 0 0 8.8349 -0.8925 2.2096 H 0 0 0 0 0 0 8.8474 -2.2608 -1.8669 H 0 0 0 0 0 0 4.8522 -0.8061 -1.1558 H 0 0 0 0 0 0 5.0175 -0.1259 3.6285 H 0 0 0 0 0 0 6.0629 1.6305 5.0344 H 0 0 0 0 0 0 5.7668 4.4062 1.7058 H 0 0 0 0 0 0 4.7123 2.6355 0.3487 H 0 0 0 0 0 0 7.0279 3.7370 5.1698 H 0 0 0 0 0 0 7.5836 5.4938 6.0089 H 0 0 0 0 0 0 8.2720 7.6769 5.9485 H 0 0 0 0 0 0 7.4807 7.9379 4.4224 H 0 0 0 0 0 0 6.1295 7.8490 7.1695 H 0 0 0 0 0 0 4.8597 8.2841 4.4272 H 0 0 0 0 0 0 4.5147 6.9827 5.5316 H 0 0 0 0 0 0 3.5183 8.5094 7.1742 H 0 0 0 0 0 0 2.7534 8.7366 5.6145 H 0 0 0 0 0 0 5.2318 10.2598 7.9409 H 0 0 0 0 0 0 5.5582 11.6119 6.8762 H 0 0 0 0 0 0 7.4042 9.9155 6.8028 H 0 0 0 0 0 0 6.6757 10.1477 5.2379 H 0 0 0 0 0 0 4.0592 10.2961 6.1822 N 0 3 0 0 0 0 3.3186 10.8201 6.6289 H 0 0 0 0 0 0 4.1481 10.6184 5.2278 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 48 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03855207 > -121.203 > 8.32085e-05 > 1 > ZINC03855207-495 $$$$ ZINC03855457 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.7114 -3.2860 -1.8838 C 0 0 0 0 0 0 0.5390 -2.6441 -1.8306 C 0 0 0 0 0 0 0.6191 -1.2443 -1.9573 C 0 0 0 0 0 0 -0.5519 -0.4718 -2.1379 C 0 0 0 0 0 0 -1.8049 -1.1278 -2.1935 C 0 0 0 0 0 0 -1.8820 -2.5280 -2.0673 C 0 0 0 0 0 0 -0.4397 1.0503 -2.2369 C 0 0 0 0 0 0 -1.0264 1.6029 -3.5363 C 0 0 0 0 0 0 -2.4220 1.7763 -3.7063 C 0 0 0 0 0 0 -2.9318 2.3118 -4.9047 C 0 0 0 0 0 0 -2.0557 2.6794 -5.9421 C 0 0 0 0 0 0 -0.6685 2.5099 -5.7829 C 0 0 0 0 0 0 -0.1559 1.9747 -4.5860 C 0 0 0 0 0 0 -0.5292 1.1467 0.2670 C 0 0 0 0 0 0 -1.0540 1.9184 1.4959 C 0 0 0 0 0 0 -0.6997 3.3348 1.3741 N 0 0 0 0 0 0 -1.2800 3.9419 0.1723 C 0 0 0 0 0 0 -0.7327 3.2324 -1.0763 C 0 0 0 0 0 0 0.2496 3.9705 2.1047 C 0 0 0 0 0 0 0.6766 5.0689 1.7599 O 0 0 0 0 0 0 0.8038 3.2955 3.3613 C 0 0 0 0 0 0 1.9874 4.2948 4.3112 S 0 0 0 0 0 0 2.3597 3.1916 5.6550 C 0 0 0 0 0 0 3.1127 3.7008 6.6182 N 0 0 0 0 0 0 3.4027 2.8868 7.6311 C 0 0 0 0 0 0 2.9448 1.5662 7.6843 C 0 0 0 0 0 0 2.1592 1.1456 6.6038 C 0 0 0 0 0 0 1.8647 1.9600 5.5829 N 0 0 0 0 0 0 1.6670 -0.1227 6.5620 O 0 0 0 0 0 0 4.1593 3.4019 8.5986 N 0 0 0 0 0 0 -0.7715 -4.3623 -1.7942 H 0 0 0 0 0 0 1.4377 -3.2319 -1.7000 H 0 0 0 0 0 0 1.5948 -0.7798 -1.9202 H 0 0 0 0 0 0 -2.7243 -0.5835 -2.3417 H 0 0 0 0 0 0 -2.8397 -3.0283 -2.1198 H 0 0 0 0 0 0 0.6287 1.2753 -2.2643 H 0 0 0 0 0 0 -3.1264 1.5061 -2.9346 H 0 0 0 0 0 0 -3.9978 2.4388 -5.0373 H 0 0 0 0 0 0 -2.4480 3.0862 -6.8645 H 0 0 0 0 0 0 0.0013 2.7869 -6.5859 H 0 0 0 0 0 0 0.9141 1.8476 -4.4937 H 0 0 0 0 0 0 -0.8735 0.1143 0.3467 H 0 0 0 0 0 0 0.5618 1.1129 0.2992 H 0 0 0 0 0 0 -2.1406 1.8353 1.5590 H 0 0 0 0 0 0 -0.6842 1.4504 2.4087 H 0 0 0 0 0 0 -1.0858 5.0151 0.1037 H 0 0 0 0 0 0 -2.3669 3.8558 0.2184 H 0 0 0 0 0 0 0.3374 3.4328 -1.1634 H 0 0 0 0 0 0 -1.1997 3.6763 -1.9567 H 0 0 0 0 0 0 -0.0247 3.0360 4.0212 H 0 0 0 0 0 0 1.3082 2.3746 3.0694 H 0 0 0 0 0 0 3.1898 0.9195 8.5126 H 0 0 0 0 0 0 1.9028 -0.6289 7.3223 H 0 0 0 0 0 0 4.4330 2.8910 9.4225 H 0 0 0 0 0 0 4.4620 4.3626 8.5284 H 0 0 0 0 0 0 -0.9641 1.7565 -1.0288 N 0 3 0 0 0 0 -1.9632 1.6271 -1.0741 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 1 0 0 0 7 36 1 0 0 0 7 56 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 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 14 56 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 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 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 52 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 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 > ZINC03855457 > -99.2878 > 9.60048e-05 > 1 > ZINC03855457-496 $$$$ ZINC03859006 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.7720 2.5686 4.4977 C 0 0 0 0 0 0 2.3256 1.6112 5.0510 S 0 0 0 0 0 0 1.1656 2.5108 5.0207 O 0 0 0 0 0 0 2.7051 0.9165 6.2875 O 0 0 0 0 0 0 2.0856 0.3707 3.7811 C 0 0 0 0 0 0 2.7451 -0.8695 3.8808 C 0 0 0 0 0 0 2.5386 -1.8524 2.8914 C 0 0 0 0 0 0 1.6957 -1.5873 1.7892 C 0 0 0 0 0 0 1.0375 -0.3408 1.6989 C 0 0 0 0 0 0 1.2432 0.6444 2.6862 C 0 0 0 0 0 0 1.4211 -2.6401 0.8055 C 0 0 0 0 0 0 2.0890 -2.8029 -0.3608 C 0 0 0 0 0 0 4.4414 -1.9654 -0.0389 C 0 0 0 0 0 0 5.6350 -1.4655 -0.8650 C 0 0 0 0 0 0 5.3656 -0.3544 -1.7996 N 0 0 0 0 0 0 3.9747 -0.0005 -2.1475 C 0 0 0 0 0 0 2.8766 -0.5866 -1.2485 C 0 0 0 0 0 0 6.4058 0.2367 -2.4708 C 0 0 0 0 0 0 6.1813 1.2469 -3.4451 C 0 0 0 0 0 0 7.2486 1.8509 -4.1372 C 0 0 0 0 0 0 8.5720 1.4599 -3.8776 C 0 0 0 0 0 0 8.8219 0.4596 -2.9245 C 0 0 0 0 0 0 7.7542 -0.1441 -2.2327 C 0 0 0 0 0 0 0.3805 -3.4677 1.2000 N 0 0 0 0 0 0 -0.0418 -4.5708 0.4372 N 0 0 0 0 0 0 -1.1167 -4.5849 -0.3580 C 0 0 0 0 0 0 -1.4285 -5.5484 -1.0277 O 0 0 0 0 0 0 -1.7957 -3.4530 -0.3865 N 0 0 0 0 0 0 3.5526 3.0321 3.5392 H 0 0 0 0 0 0 3.9608 3.3419 5.2412 H 0 0 0 0 0 0 4.6352 1.9112 4.4307 H 0 0 0 0 0 0 3.3747 -1.0688 4.7379 H 0 0 0 0 0 0 3.0124 -2.8186 2.9991 H 0 0 0 0 0 0 0.3530 -0.1388 0.8868 H 0 0 0 0 0 0 0.7316 1.5964 2.6352 H 0 0 0 0 0 0 1.8416 -3.5949 -1.0556 H 0 0 0 0 0 0 4.3109 -1.3214 0.8312 H 0 0 0 0 0 0 4.6507 -2.9671 0.3406 H 0 0 0 0 0 0 6.0395 -2.2967 -1.4465 H 0 0 0 0 0 0 6.4160 -1.1741 -0.1602 H 0 0 0 0 0 0 3.8000 -0.3187 -3.1776 H 0 0 0 0 0 0 3.8560 1.0846 -2.1363 H 0 0 0 0 0 0 1.9197 -0.5602 -1.7727 H 0 0 0 0 0 0 2.7658 0.0373 -0.3616 H 0 0 0 0 0 0 5.1940 1.5946 -3.7021 H 0 0 0 0 0 0 7.0516 2.6182 -4.8726 H 0 0 0 0 0 0 9.3918 1.9236 -4.4092 H 0 0 0 0 0 0 9.8388 0.1532 -2.7242 H 0 0 0 0 0 0 8.0234 -0.9078 -1.5212 H 0 0 0 0 0 0 -0.0694 -3.3420 2.1026 H 0 0 0 0 0 0 0.4701 -5.4351 0.5672 H 0 0 0 0 0 0 -1.5338 -2.6943 0.2134 H 0 0 0 0 0 0 -2.6352 -3.4414 -0.9455 H 0 0 0 0 0 0 3.2176 -1.9641 -0.8575 N 0 3 0 0 0 0 3.5256 -2.3771 -1.7274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 36 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 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 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 49 1 0 0 0 24 25 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 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03859006 > -27.4633 > 4.57594e-05 > 1 > ZINC03859006-497 $$$$ ZINC03859051 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.1544 -11.0987 -1.9625 C 0 0 0 0 0 0 -1.4346 -9.9722 -2.7598 C 0 0 0 0 0 0 -0.4467 -8.9893 -2.9639 C 0 0 0 0 0 0 0.8255 -9.1289 -2.3695 C 0 0 0 0 0 0 1.1030 -10.2593 -1.5724 C 0 0 0 0 0 0 0.1147 -11.2420 -1.3691 C 0 0 0 0 0 0 1.8917 -8.0686 -2.5827 C 0 0 0 0 0 0 2.0849 -7.1454 -1.3626 C 0 0 0 0 0 0 3.2630 -6.1771 -1.5756 C 0 0 0 0 0 0 3.4324 -5.2119 -0.3886 C 0 0 0 0 0 0 2.1789 -4.4857 -0.1315 N 0 0 0 0 0 0 1.0511 -5.3843 0.1651 C 0 0 0 0 0 0 0.8105 -6.3537 -1.0056 C 0 0 0 0 0 0 2.0995 -3.1345 -0.2216 C 0 0 0 0 0 0 3.0793 -2.4343 -0.4828 O 0 0 0 0 0 0 0.7488 -2.4439 0.0020 C 0 0 0 0 0 0 0.8133 -0.9113 -0.1733 C 0 0 0 0 0 0 -0.5406 -0.2276 0.0139 C 0 0 0 0 0 0 -1.5267 -0.9019 0.3047 O 0 0 0 0 0 0 -0.5310 1.1057 -0.1609 N 0 0 0 0 0 0 -1.5939 2.0401 -0.0703 C 0 0 0 0 0 0 -1.2179 3.3927 -0.2972 C 0 0 0 0 0 0 -2.1826 4.4218 -0.2371 C 0 0 0 0 0 0 -3.4879 4.0138 0.0525 C 0 0 0 0 0 0 -3.7868 2.6848 0.2617 C 0 0 0 0 0 0 -2.8792 1.6993 0.2067 N 0 0 0 0 0 0 -5.1565 2.6500 0.5198 N 0 0 0 0 0 0 -5.6645 1.8037 0.7123 H 0 0 0 0 0 0 -5.6766 3.8846 0.4736 C 0 0 0 0 0 0 -6.8482 4.1884 0.6558 O 0 0 0 0 0 0 -4.6777 4.7333 0.1901 N 0 0 0 0 0 0 -4.7735 5.7316 0.0926 H 0 0 0 0 0 0 -1.9125 -11.8523 -1.8062 H 0 0 0 0 0 0 -2.4082 -9.8614 -3.2148 H 0 0 0 0 0 0 -0.6717 -8.1267 -3.5744 H 0 0 0 0 0 0 2.0740 -10.3750 -1.1129 H 0 0 0 0 0 0 0.3302 -12.1060 -0.7575 H 0 0 0 0 0 0 1.6446 -7.4774 -3.4655 H 0 0 0 0 0 0 2.8290 -8.5759 -2.8157 H 0 0 0 0 0 0 2.3330 -7.7755 -0.5069 H 0 0 0 0 0 0 3.1061 -5.5980 -2.4870 H 0 0 0 0 0 0 4.1866 -6.7380 -1.7244 H 0 0 0 0 0 0 4.2746 -4.5460 -0.5845 H 0 0 0 0 0 0 3.7020 -5.7685 0.5098 H 0 0 0 0 0 0 1.2943 -5.9516 1.0646 H 0 0 0 0 0 0 0.1208 -4.8682 0.3966 H 0 0 0 0 0 0 0.4662 -5.7937 -1.8762 H 0 0 0 0 0 0 0.0029 -7.0386 -0.7434 H 0 0 0 0 0 0 0.3976 -2.6782 1.0077 H 0 0 0 0 0 0 0.0262 -2.8574 -0.7029 H 0 0 0 0 0 0 1.1873 -0.6714 -1.1698 H 0 0 0 0 0 0 1.5187 -0.4889 0.5436 H 0 0 0 0 0 0 0.3662 1.4965 -0.3898 H 0 0 0 0 0 0 -0.1941 3.6557 -0.5175 H 0 0 0 0 0 0 -1.9273 5.4578 -0.4044 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 1 0 0 0 8 9 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 12 1 0 0 0 11 14 1 0 0 0 12 13 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 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 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 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 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 M END > ZINC03859051 > -33.6305 > 0.000113433 > 1 > ZINC03859051-498 $$$$ ZINC03867259 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.6081 -3.7446 0.7733 C 0 0 0 0 0 0 0.5689 -2.7811 0.5827 C 0 0 0 0 0 0 0.4700 -1.9845 -0.7254 C 0 0 0 0 0 0 1.6488 -1.0173 -0.9126 C 0 0 0 0 0 0 1.5413 -0.2731 -2.1580 N 0 0 0 0 0 0 2.0728 -0.6443 -3.3870 C 0 0 0 0 0 0 2.8189 -1.7556 -3.8284 C 0 0 0 0 0 0 3.2108 -1.8204 -5.1829 C 0 0 0 0 0 0 2.8572 -0.7757 -6.0634 C 0 0 0 0 0 0 2.1007 0.3273 -5.6209 C 0 0 0 0 0 0 1.7013 0.4087 -4.2738 C 0 0 0 0 0 0 0.9680 1.3760 -3.6196 N 0 0 0 0 0 0 0.9111 0.9079 -2.3732 C 0 0 0 0 0 0 0.0683 1.7422 -1.0680 S 0 0 0 0 0 0 -0.6100 3.1572 -2.0031 C 0 0 0 0 0 0 -1.4652 4.1162 -1.1761 C 0 0 0 0 0 0 -1.9735 5.1003 -1.7068 O 0 0 0 0 0 0 -1.6320 3.8397 0.1199 N 0 0 0 0 0 0 -2.4130 4.6389 1.0470 C 0 0 0 0 0 0 -2.4211 4.0458 2.4208 C 0 0 0 0 0 0 -3.0001 4.4285 3.5989 C 0 0 0 0 0 0 -2.6427 3.4456 4.5635 C 0 0 0 0 0 0 -1.8704 2.5326 3.9038 C 0 0 0 0 0 0 -1.7251 2.8829 2.5971 O 0 0 0 0 0 0 3.3218 -0.8551 -7.7867 S 0 0 0 0 0 0 4.2997 0.2002 -8.0746 O 0 0 0 0 0 0 3.5690 -2.2581 -8.1411 O 0 0 0 0 0 0 1.8772 -0.4123 -8.5550 N 0 0 0 0 0 0 -0.5124 -4.2956 1.7094 H 0 0 0 0 0 0 -1.5574 -3.2087 0.8008 H 0 0 0 0 0 0 -0.6583 -4.4737 -0.0360 H 0 0 0 0 0 0 1.5021 -3.3458 0.6000 H 0 0 0 0 0 0 0.6096 -2.0929 1.4283 H 0 0 0 0 0 0 -0.4665 -1.4245 -0.7368 H 0 0 0 0 0 0 0.4263 -2.6748 -1.5693 H 0 0 0 0 0 0 2.5914 -1.5656 -0.9166 H 0 0 0 0 0 0 1.7107 -0.3169 -0.0787 H 0 0 0 0 0 0 3.0844 -2.5451 -3.1415 H 0 0 0 0 0 0 3.7825 -2.6591 -5.5601 H 0 0 0 0 0 0 1.8406 1.1092 -6.3184 H 0 0 0 0 0 0 0.2111 3.7236 -2.4436 H 0 0 0 0 0 0 -1.2196 2.7842 -2.8266 H 0 0 0 0 0 0 -1.1860 3.0119 0.4916 H 0 0 0 0 0 0 -2.0039 5.6497 1.0834 H 0 0 0 0 0 0 -3.4356 4.7247 0.6763 H 0 0 0 0 0 0 -3.6074 5.3097 3.7475 H 0 0 0 0 0 0 -2.9158 3.4105 5.6083 H 0 0 0 0 0 0 -1.3687 1.6213 4.1969 H 0 0 0 0 0 0 1.2227 -1.1849 -8.4637 H 0 0 0 0 0 0 2.0877 -0.2314 -9.5332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 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 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 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 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 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 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03867259 > -71.0376 > 7.81935e-05 > 1 > ZINC03867259-499 $$$$ ZINC03867259 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1612 -5.9002 -1.7114 C 0 0 0 0 0 0 0.0260 -5.0859 -1.1844 C 0 0 0 0 0 0 -0.0611 -3.6032 -1.5690 C 0 0 0 0 0 0 1.1317 -2.7939 -1.0379 C 0 0 0 0 0 0 1.0440 -1.3746 -1.4111 N 0 0 0 0 0 0 1.4714 -0.9688 -2.6785 C 0 0 0 0 0 0 2.0037 -1.6716 -3.7605 C 0 0 0 0 0 0 2.3294 -0.9147 -4.9107 C 0 0 0 0 0 0 2.1181 0.4795 -4.9415 C 0 0 0 0 0 0 1.5697 1.1845 -3.8523 C 0 0 0 0 0 0 1.2597 0.4293 -2.7260 C 0 0 0 0 0 0 0.5945 -0.3036 -0.6989 C 0 0 0 0 0 0 -0.0571 -0.3479 0.9413 S 0 0 0 0 0 0 0.3075 1.2521 1.7291 C 0 0 0 0 0 0 -0.4797 2.4163 1.1277 C 0 0 0 0 0 0 -0.2370 2.7617 -0.0305 O 0 0 0 0 0 0 -1.4300 2.9746 1.8888 N 0 0 0 0 0 0 -2.1874 4.2013 1.6244 C 0 0 0 0 0 0 -1.4367 5.2788 0.9023 C 0 0 0 0 0 0 -1.7032 6.0352 -0.2053 C 0 0 0 0 0 0 -0.5943 6.9114 -0.3693 C 0 0 0 0 0 0 0.2652 6.6281 0.6539 C 0 0 0 0 0 0 -0.2343 5.6348 1.4389 O 0 0 0 0 0 0 2.5362 1.4052 -6.4083 S 0 0 0 0 0 0 3.6000 2.3557 -6.0714 O 0 0 0 0 0 0 2.6532 0.4545 -7.5189 O 0 0 0 0 0 0 1.1264 2.3110 -6.6763 N 0 0 0 0 0 0 -1.0736 -6.9477 -1.4199 H 0 0 0 0 0 0 -2.1059 -5.5275 -1.3140 H 0 0 0 0 0 0 -1.2178 -5.8654 -2.7998 H 0 0 0 0 0 0 0.9527 -5.5154 -1.5676 H 0 0 0 0 0 0 0.0702 -5.1821 -0.0983 H 0 0 0 0 0 0 -0.9888 -3.1850 -1.1744 H 0 0 0 0 0 0 -0.1226 -3.5175 -2.6543 H 0 0 0 0 0 0 2.0796 -3.1977 -1.3966 H 0 0 0 0 0 0 1.1694 -2.8544 0.0514 H 0 0 0 0 0 0 2.1613 -2.7418 -3.7287 H 0 0 0 0 0 0 2.7505 -1.3923 -5.7891 H 0 0 0 0 0 0 1.4270 2.2550 -3.9287 H 0 0 0 0 0 0 0.0993 1.1680 2.7962 H 0 0 0 0 0 0 1.3740 1.4597 1.6368 H 0 0 0 0 0 0 -1.5696 2.5795 2.8066 H 0 0 0 0 0 0 -3.0765 3.9353 1.0517 H 0 0 0 0 0 0 -2.5457 4.5953 2.5759 H 0 0 0 0 0 0 -2.5899 5.9708 -0.8192 H 0 0 0 0 0 0 -0.4470 7.6618 -1.1329 H 0 0 0 0 0 0 1.2237 7.0230 0.9602 H 0 0 0 0 0 0 0.4531 1.7306 -7.1740 H 0 0 0 0 0 0 1.3754 3.1110 -7.2581 H 0 0 0 0 0 0 0.7205 0.7877 -1.4925 N 0 3 0 0 0 0 0.4129 1.7109 -1.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 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 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 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 2 0 0 0 24 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867259 > -67.3771 > 5.33346e-05 > 1 > ZINC03867259-500 $$$$ ZINC03867649 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.3763 -0.5493 -1.4168 C 0 0 0 0 0 0 5.2206 0.1527 -0.7322 C 0 0 0 0 0 0 3.9596 -0.2678 -0.6013 C 0 0 0 0 0 0 3.2317 0.7460 0.1733 C 0 0 0 0 0 0 2.0588 0.7255 0.5846 O 0 0 0 0 0 0 4.1259 1.7320 0.4007 N 0 0 0 0 0 0 5.3671 1.3749 -0.1289 N 0 0 0 0 0 0 6.1001 2.4954 -0.7143 C 0 0 0 0 0 0 3.9423 2.8473 1.2630 C 0 0 0 0 0 0 4.8635 3.0975 2.3034 C 0 0 0 0 0 0 4.6877 4.2072 3.1526 C 0 0 0 0 0 0 3.5968 5.0770 2.9606 C 0 0 0 0 0 0 2.6810 4.8387 1.9175 C 0 0 0 0 0 0 2.8528 3.7268 1.0700 C 0 0 0 0 0 0 3.4366 -1.4743 -1.0646 N 0 0 0 0 0 0 2.1497 -1.8285 -0.9607 C 0 0 0 0 0 0 1.1767 -1.1485 -1.7206 C 0 0 0 0 0 0 -0.1818 -1.2738 -1.3856 C 0 0 0 0 0 0 -0.5536 -2.0748 -0.2860 C 0 0 0 0 0 0 0.4034 -2.8839 0.3613 C 0 0 0 0 0 0 1.7621 -2.7660 0.0154 C 0 0 0 0 0 0 -1.8685 -1.8602 0.3486 C 0 0 0 0 0 0 -2.1581 -0.9017 1.1794 N 0 0 0 0 0 0 -1.0174 -0.1238 1.3547 N 0 0 0 0 0 0 -0.9844 0.9168 2.2026 C 0 0 0 0 0 0 -2.1268 1.9890 3.5729 H 0 0 0 0 0 0 0.1321 1.6312 2.3258 N 0 0 0 0 0 0 6.4642 -1.5730 -1.0528 H 0 0 0 0 0 0 6.2143 -0.5813 -2.4945 H 0 0 0 0 0 0 7.3255 -0.0491 -1.2243 H 0 0 0 0 0 0 6.7855 2.1615 -1.4933 H 0 0 0 0 0 0 5.4244 3.2236 -1.1651 H 0 0 0 0 0 0 6.6905 3.0038 0.0485 H 0 0 0 0 0 0 5.7058 2.4367 2.4546 H 0 0 0 0 0 0 5.3961 4.3963 3.9472 H 0 0 0 0 0 0 3.4727 5.9356 3.6063 H 0 0 0 0 0 0 1.8578 5.5209 1.7587 H 0 0 0 0 0 0 2.1578 3.5624 0.2590 H 0 0 0 0 0 0 4.1069 -2.2054 -1.2602 H 0 0 0 0 0 0 1.4790 -0.4494 -2.4880 H 0 0 0 0 0 0 -0.9119 -0.6615 -1.8972 H 0 0 0 0 0 0 0.1229 -3.5087 1.1983 H 0 0 0 0 0 0 2.5071 -3.3032 0.5858 H 0 0 0 0 0 0 -2.6540 -2.5762 0.1003 H 0 0 0 0 0 0 -0.1903 -0.3741 0.8177 H 0 0 0 0 0 0 0.9468 1.3817 1.7462 H 0 0 0 0 0 0 0.2400 2.4057 2.9621 H 0 0 0 0 0 0 -2.0675 1.2274 2.9158 N 0 3 0 0 0 0 -2.8798 0.6383 2.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 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 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 27 1 0 0 0 25 48 2 0 0 0 26 48 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03867649 > 34.2784 > 9.78776e-05 > 1 > ZINC03867649-501 $$$$ ZINC03867662 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4616 3.2185 3.1472 C 0 0 0 0 0 0 -1.7242 3.6340 2.0070 O 0 0 0 0 0 0 -0.6249 2.8910 1.6292 C 0 0 0 0 0 0 -0.1925 1.7258 2.3086 C 0 0 0 0 0 0 0.9364 1.0169 1.8604 C 0 0 0 0 0 0 1.6473 1.4523 0.7219 C 0 0 0 0 0 0 1.2306 2.6220 0.0555 C 0 0 0 0 0 0 0.0936 3.3426 0.4989 C 0 0 0 0 0 0 -0.3754 4.4847 -0.1133 O 0 0 0 0 0 0 0.3153 4.9867 -1.2558 C 0 0 0 0 0 0 -0.3880 6.2555 -1.7420 C 0 0 0 0 0 0 0.0152 6.8692 -2.7221 O 0 0 0 0 0 0 -1.4511 6.6630 -1.0584 N 0 0 0 0 0 0 2.8304 0.7219 0.2274 C 0 0 0 0 0 0 2.8960 -0.5476 0.0112 N 0 0 0 0 0 0 1.7747 -1.3039 0.1268 N 0 0 0 0 0 0 1.7257 -2.6379 -0.0150 C 0 0 0 0 0 0 2.7241 -3.3286 -0.2230 O 0 0 0 0 0 0 0.3923 -3.2675 0.1649 C 0 0 0 0 0 0 0.0072 -4.5319 0.5505 C 0 0 0 0 0 0 -1.4081 -4.7127 0.5639 C 0 0 0 0 0 0 -2.1034 -3.5929 0.1820 C 0 0 0 0 0 0 -1.0105 -2.2886 -0.2166 S 0 0 0 0 0 0 -3.5507 -3.4066 0.0677 C 0 0 0 0 0 0 -4.3988 -4.5256 -0.0951 C 0 0 0 0 0 0 -5.7947 -4.3675 -0.1994 C 0 0 0 0 0 0 -6.3644 -3.0827 -0.1384 C 0 0 0 0 0 0 -5.5344 -1.9591 0.0279 C 0 0 0 0 0 0 -4.1389 -2.1214 0.1314 C 0 0 0 0 0 0 0.8526 -5.5877 0.9186 N 0 0 0 0 0 0 -3.2891 3.9087 3.3109 H 0 0 0 0 0 0 -2.8863 2.2235 3.0072 H 0 0 0 0 0 0 -1.8442 3.2265 4.0465 H 0 0 0 0 0 0 -0.7072 1.3561 3.1820 H 0 0 0 0 0 0 1.2616 0.1392 2.4025 H 0 0 0 0 0 0 1.7931 2.9448 -0.8076 H 0 0 0 0 0 0 1.3488 5.2335 -1.0085 H 0 0 0 0 0 0 0.3136 4.2540 -2.0642 H 0 0 0 0 0 0 -1.7294 6.1095 -0.2594 H 0 0 0 0 0 0 -1.9398 7.4935 -1.3467 H 0 0 0 0 0 0 3.7221 1.3143 0.0186 H 0 0 0 0 0 0 0.9236 -0.7992 0.3213 H 0 0 0 0 0 0 -1.8641 -5.6463 0.8577 H 0 0 0 0 0 0 -3.9817 -5.5199 -0.1511 H 0 0 0 0 0 0 -6.4276 -5.2336 -0.3280 H 0 0 0 0 0 0 -7.4351 -2.9597 -0.2189 H 0 0 0 0 0 0 -5.9677 -0.9707 0.0773 H 0 0 0 0 0 0 -3.5267 -1.2428 0.2668 H 0 0 0 0 0 0 1.8347 -5.4630 0.6920 H 0 0 0 0 0 0 0.5223 -6.5376 0.8425 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 1 0 0 0 16 42 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 30 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 46 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 M END > ZINC03867662 > 24.1291 > 9.66571e-05 > 1 > ZINC03867662-502 $$$$ ZINC03867942 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5090 -12.4618 -2.2906 C 0 0 0 0 0 0 1.4952 -11.3331 -2.0965 C 0 0 0 0 0 0 2.2054 -10.1067 -2.0005 O 0 0 0 0 0 0 1.4876 -8.9463 -1.8225 C 0 0 0 0 0 0 0.0721 -8.8864 -1.7253 C 0 0 0 0 0 0 -0.5878 -7.6518 -1.5425 C 0 0 0 0 0 0 0.1492 -6.4547 -1.4533 C 0 0 0 0 0 0 1.5674 -6.5305 -1.5525 C 0 0 0 0 0 0 2.2337 -7.7544 -1.7345 C 0 0 0 0 0 0 1.9754 -5.2136 -1.4287 N 0 0 0 0 0 0 2.9077 -4.8368 -1.4459 H 0 0 0 0 0 0 0.8715 -4.4694 -1.2736 C 0 0 0 0 0 0 -0.2731 -5.1489 -1.2775 N 0 0 0 0 0 0 1.0108 -2.7304 -1.0841 S 0 0 0 0 0 0 -0.7642 -2.3182 -0.9489 C 0 0 0 0 0 0 -1.0635 -0.8308 -0.7689 C 0 0 0 0 0 0 -2.2227 -0.4505 -0.6295 O 0 0 0 0 0 0 -0.0268 0.0169 -0.7682 N 0 0 0 0 0 0 -0.1286 1.4652 -0.6317 C 0 0 0 0 0 0 -0.3797 1.8862 0.8262 C 0 0 0 0 0 0 -0.4559 3.3936 0.9760 C 0 0 0 0 0 0 0.6815 4.1267 1.3798 C 0 0 0 0 0 0 0.6068 5.5279 1.5113 C 0 0 0 0 0 0 -0.6035 6.1911 1.2343 C 0 0 0 0 0 0 -1.7433 5.4675 0.8341 C 0 0 0 0 0 0 -1.6674 4.0661 0.7040 C 0 0 0 0 0 0 -0.6848 7.9695 1.4234 S 0 0 0 0 0 0 0.3785 8.5961 0.6281 O 0 0 0 0 0 0 -2.0845 8.3973 1.3027 O 0 0 0 0 0 0 -0.2662 8.1918 3.0550 N 0 0 0 0 0 0 3.0921 -12.3092 -3.1990 H 0 0 0 0 0 0 3.2029 -12.5103 -1.4512 H 0 0 0 0 0 0 2.0091 -13.4271 -2.3699 H 0 0 0 0 0 0 0.9177 -11.5109 -1.1880 H 0 0 0 0 0 0 0.8065 -11.3092 -2.9425 H 0 0 0 0 0 0 -0.5337 -9.7779 -1.7882 H 0 0 0 0 0 0 -1.6631 -7.6103 -1.4692 H 0 0 0 0 0 0 3.3090 -7.7970 -1.8081 H 0 0 0 0 0 0 -1.1938 -2.8574 -0.1039 H 0 0 0 0 0 0 -1.2821 -2.6645 -1.8439 H 0 0 0 0 0 0 0.8872 -0.3952 -0.8951 H 0 0 0 0 0 0 0.7973 1.9124 -0.9944 H 0 0 0 0 0 0 -0.9273 1.8390 -1.2758 H 0 0 0 0 0 0 -1.3133 1.4529 1.1892 H 0 0 0 0 0 0 0.4080 1.4974 1.4726 H 0 0 0 0 0 0 1.6134 3.6210 1.5890 H 0 0 0 0 0 0 1.4672 6.1045 1.8195 H 0 0 0 0 0 0 -2.6666 5.9892 0.6269 H 0 0 0 0 0 0 -2.5407 3.5092 0.3929 H 0 0 0 0 0 0 -1.0550 7.9075 3.6312 H 0 0 0 0 0 0 -0.0599 9.1783 3.1938 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 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 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 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 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 2 0 0 0 16 18 1 0 0 0 18 19 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 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 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 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03867942 > -67.4762 > 0.000117362 > 1 > ZINC03867942-503 $$$$ ZINC03867942 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1388 -10.3076 -4.6042 C 0 0 0 0 0 0 -0.3799 -8.9917 -3.8628 C 0 0 0 0 0 0 0.7451 -8.7332 -3.0326 O 0 0 0 0 0 0 0.7583 -7.5922 -2.2641 C 0 0 0 0 0 0 -0.2930 -6.6384 -2.2358 C 0 0 0 0 0 0 -0.2276 -5.4822 -1.4271 C 0 0 0 0 0 0 0.9191 -5.3238 -0.6574 C 0 0 0 0 0 0 1.9688 -6.2638 -0.6799 C 0 0 0 0 0 0 1.9120 -7.4047 -1.4732 C 0 0 0 0 0 0 2.9460 -5.7880 0.1952 N 0 0 0 0 0 0 3.8372 -6.2165 0.4116 H 0 0 0 0 0 0 2.5294 -4.6166 0.7426 C 0 0 0 0 0 0 3.4609 -3.6620 1.8978 S 0 0 0 0 0 0 2.3030 -2.6366 2.8601 C 0 0 0 0 0 0 1.5841 -1.5913 2.0097 C 0 0 0 0 0 0 0.6711 -1.9510 1.2645 O 0 0 0 0 0 0 2.0113 -0.3262 2.0802 N 0 0 0 0 0 0 1.4611 0.7780 1.2983 C 0 0 0 0 0 0 0.1716 1.3384 1.9221 C 0 0 0 0 0 0 -0.4041 2.4701 1.0935 C 0 0 0 0 0 0 0.0247 3.7982 1.3111 C 0 0 0 0 0 0 -0.4964 4.8458 0.5251 C 0 0 0 0 0 0 -1.4426 4.5612 -0.4776 C 0 0 0 0 0 0 -1.8838 3.2417 -0.6932 C 0 0 0 0 0 0 -1.3614 2.1948 0.0923 C 0 0 0 0 0 0 -2.0993 5.8972 -1.4721 S 0 0 0 0 0 0 -1.0105 6.5051 -2.2464 O 0 0 0 0 0 0 -3.3329 5.4318 -2.1188 O 0 0 0 0 0 0 -2.5765 7.0422 -0.3107 N 0 0 0 0 0 0 0.7576 -10.2515 -5.2224 H 0 0 0 0 0 0 -0.0116 -11.1346 -3.9051 H 0 0 0 0 0 0 -0.9785 -10.5490 -5.2564 H 0 0 0 0 0 0 -1.2878 -9.0721 -3.2628 H 0 0 0 0 0 0 -0.5154 -8.1854 -4.5855 H 0 0 0 0 0 0 -1.1789 -6.7765 -2.8407 H 0 0 0 0 0 0 -1.0396 -4.7672 -1.4214 H 0 0 0 0 0 0 2.7033 -8.1404 -1.5090 H 0 0 0 0 0 0 2.8517 -2.1499 3.6672 H 0 0 0 0 0 0 1.5620 -3.2819 3.3333 H 0 0 0 0 0 0 2.7828 -0.1088 2.6958 H 0 0 0 0 0 0 2.2126 1.5661 1.2335 H 0 0 0 0 0 0 1.2714 0.4525 0.2733 H 0 0 0 0 0 0 -0.5801 0.5530 2.0150 H 0 0 0 0 0 0 0.3634 1.6996 2.9335 H 0 0 0 0 0 0 0.7557 4.0221 2.0751 H 0 0 0 0 0 0 -0.1751 5.8668 0.6752 H 0 0 0 0 0 0 -2.6150 3.0424 -1.4637 H 0 0 0 0 0 0 -1.6976 1.1825 -0.0812 H 0 0 0 0 0 0 -3.4531 6.7366 0.1057 H 0 0 0 0 0 0 -2.7005 7.9358 -0.7825 H 0 0 0 0 0 0 1.3074 -4.3258 0.2299 N 0 3 0 0 0 0 0.8068 -3.4627 0.4738 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 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 51 2 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 2 0 0 0 15 17 1 0 0 0 17 18 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 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867942 > -40.5612 > 8.03217e-05 > 1 > ZINC03867942-504 $$$$ ZINC03868253 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6635 -0.6718 -3.7157 C 0 0 0 0 0 0 -0.9973 -1.4876 -2.6067 C 0 0 0 0 0 0 -0.6503 -0.6035 -1.5517 O 0 0 0 0 0 0 -0.0281 -1.1182 -0.4318 C 0 0 0 0 0 0 0.2865 -2.4903 -0.2641 C 0 0 0 0 0 0 0.9240 -2.9499 0.9072 C 0 0 0 0 0 0 1.2494 -2.0232 1.9209 C 0 0 0 0 0 0 0.9416 -0.6597 1.7649 C 0 0 0 0 0 0 0.3016 -0.1988 0.5891 C 0 0 0 0 0 0 -0.0308 1.1192 0.3649 O 0 0 0 0 0 0 0.2831 2.0859 1.3653 C 0 0 0 0 0 0 -0.1810 3.4621 0.8838 C 0 0 0 0 0 0 -0.0230 4.4639 1.5708 O 0 0 0 0 0 0 -0.7615 3.5246 -0.3089 N 0 0 0 0 0 0 1.2342 -4.3820 1.0431 C 0 0 0 0 0 0 1.8169 -4.8597 2.0839 N 0 0 0 0 0 0 2.0533 -6.1921 2.0993 N 0 0 0 0 0 0 2.7115 -6.8369 3.0769 C 0 0 0 0 0 0 3.1474 -6.2791 4.0846 O 0 0 0 0 0 0 2.8860 -8.3505 2.9134 C 0 0 0 0 0 0 3.4238 -8.6555 1.5416 C 0 0 0 0 0 0 2.6192 -8.7903 0.4824 N 0 0 0 0 0 0 3.5098 -9.0772 -0.5349 C 0 0 0 0 0 0 3.2781 -9.3331 -1.9023 C 0 0 0 0 0 0 4.3573 -9.6003 -2.7719 C 0 0 0 0 0 0 5.6808 -9.6133 -2.2831 C 0 0 0 0 0 0 5.9339 -9.3597 -0.9197 C 0 0 0 0 0 0 4.8526 -9.0948 -0.0583 C 0 0 0 0 0 0 4.7496 -8.8106 1.2999 N 0 0 0 0 0 0 5.8416 -8.7005 2.2525 C 0 0 0 0 0 0 -0.9881 0.0957 -4.0943 H 0 0 0 0 0 0 -1.9497 -1.3094 -4.5522 H 0 0 0 0 0 0 -2.5624 -0.1761 -3.3486 H 0 0 0 0 0 0 -0.1070 -1.9811 -2.9995 H 0 0 0 0 0 0 -1.6876 -2.2540 -2.2507 H 0 0 0 0 0 0 0.0441 -3.2096 -1.0305 H 0 0 0 0 0 0 1.7387 -2.3525 2.8275 H 0 0 0 0 0 0 1.2091 0.0119 2.5661 H 0 0 0 0 0 0 -0.2235 1.8538 2.3033 H 0 0 0 0 0 0 1.3582 2.1226 1.5473 H 0 0 0 0 0 0 -0.8583 2.6574 -0.8202 H 0 0 0 0 0 0 -1.0811 4.4098 -0.6628 H 0 0 0 0 0 0 0.9532 -5.0432 0.2213 H 0 0 0 0 0 0 1.7518 -6.7212 1.2888 H 0 0 0 0 0 0 3.5489 -8.7405 3.6852 H 0 0 0 0 0 0 1.9210 -8.8399 3.0437 H 0 0 0 0 0 0 2.2651 -9.3258 -2.2726 H 0 0 0 0 0 0 4.1693 -9.7976 -3.8186 H 0 0 0 0 0 0 6.5021 -9.8195 -2.9571 H 0 0 0 0 0 0 6.9439 -9.3692 -0.5404 H 0 0 0 0 0 0 5.8305 -9.5566 2.9277 H 0 0 0 0 0 0 6.7998 -8.6737 1.7341 H 0 0 0 0 0 0 5.7402 -7.7825 2.8334 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 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 15 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 13 2 0 0 0 12 14 1 0 0 0 14 41 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 17 18 1 0 0 0 17 44 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 20 46 1 0 0 0 21 29 1 0 0 0 21 22 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 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 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03868253 > 4.21453 > 5.73006e-05 > 1 > ZINC03868253-505 $$$$ ZINC03868275 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.0855 -6.5911 2.8565 C 0 0 0 0 0 0 5.6376 -6.8402 1.4966 N 0 0 0 0 0 0 6.4375 -7.1155 0.3917 C 0 0 0 0 0 0 7.8262 -7.2469 0.2019 C 0 0 0 0 0 0 8.3197 -7.5353 -1.0867 C 0 0 0 0 0 0 7.4273 -7.6893 -2.1686 C 0 0 0 0 0 0 6.0362 -7.5562 -1.9706 C 0 0 0 0 0 0 5.5218 -7.2683 -0.6894 C 0 0 0 0 0 0 4.2169 -7.0930 -0.2704 N 0 0 0 0 0 0 4.3618 -6.8488 1.0352 C 0 0 0 0 0 0 3.1801 -6.6001 1.9324 C 0 0 0 0 0 0 2.8274 -5.1091 1.9163 C 0 0 0 0 0 0 2.6626 -4.4951 2.9721 O 0 0 0 0 0 0 2.6862 -4.5180 0.7233 N 0 0 0 0 0 0 2.4133 -3.1594 0.6252 N 0 0 0 0 0 0 2.7302 -2.4107 -0.4975 C 0 0 0 0 0 0 3.2696 -2.9346 -1.6152 C 0 0 0 0 0 0 2.4871 -0.9625 -0.3549 C 0 0 0 0 0 0 1.3207 -0.4892 0.2849 C 0 0 0 0 0 0 1.0827 0.8927 0.4124 C 0 0 0 0 0 0 1.9984 1.8331 -0.0975 C 0 0 0 0 0 0 3.1660 1.3620 -0.7461 C 0 0 0 0 0 0 3.4018 -0.0208 -0.8739 C 0 0 0 0 0 0 1.6868 3.1639 0.0722 O 0 0 0 0 0 0 2.5992 4.1375 -0.4365 C 0 0 0 0 0 0 2.0608 5.5390 -0.1402 C 0 0 0 0 0 0 2.6743 6.5411 -0.4861 O 0 0 0 0 0 0 0.9041 5.6270 0.5057 N 0 0 0 0 0 0 5.8198 -7.4353 3.4933 H 0 0 0 0 0 0 7.1667 -6.4567 2.8841 H 0 0 0 0 0 0 5.6173 -5.6856 3.2450 H 0 0 0 0 0 0 8.5042 -7.1283 1.0326 H 0 0 0 0 0 0 9.3848 -7.6394 -1.2481 H 0 0 0 0 0 0 7.8116 -7.9113 -3.1550 H 0 0 0 0 0 0 5.3510 -7.6751 -2.7952 H 0 0 0 0 0 0 3.3911 -6.9293 2.9494 H 0 0 0 0 0 0 2.3257 -7.1770 1.5785 H 0 0 0 0 0 0 2.8436 -5.0130 -0.1466 H 0 0 0 0 0 0 2.2401 -2.6931 1.5107 H 0 0 0 0 0 0 3.4788 -3.9884 -1.7206 H 0 0 0 0 0 0 3.5133 -2.3087 -2.4614 H 0 0 0 0 0 0 0.5920 -1.1865 0.6719 H 0 0 0 0 0 0 0.1841 1.2345 0.9040 H 0 0 0 0 0 0 3.9005 2.0385 -1.1552 H 0 0 0 0 0 0 4.3031 -0.3569 -1.3652 H 0 0 0 0 0 0 3.5784 4.0345 0.0336 H 0 0 0 0 0 0 2.7175 4.0314 -1.5160 H 0 0 0 0 0 0 0.4475 4.7644 0.7633 H 0 0 0 0 0 0 0.5226 6.5337 0.7162 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 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 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 9 1 0 0 0 9 10 2 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 2 0 0 0 12 14 1 0 0 0 14 15 1 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 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 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 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03868275 > -12.4464 > 8.04394e-05 > 1 > ZINC03868275-506 $$$$ ZINC03868275 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.8279 -9.0809 0.9997 C 0 0 0 0 0 0 5.6717 -7.9397 0.6210 N 0 0 0 0 0 0 6.9938 -8.1892 0.2457 C 0 0 0 0 0 0 7.7298 -9.3664 0.1455 C 0 0 0 0 0 0 9.0728 -9.2447 -0.2746 C 0 0 0 0 0 0 9.6360 -7.9851 -0.5769 C 0 0 0 0 0 0 8.8788 -6.7956 -0.4714 C 0 0 0 0 0 0 7.5556 -6.9315 -0.0559 C 0 0 0 0 0 0 5.3944 -6.6024 0.5634 C 0 0 0 0 0 0 4.0670 -5.9613 0.9022 C 0 0 0 0 0 0 3.9742 -4.4425 0.6626 C 0 0 0 0 0 0 4.9696 -3.7766 0.3572 O 0 0 0 0 0 0 2.7688 -3.8771 0.8038 N 0 0 0 0 0 0 2.6022 -2.5113 0.6023 N 0 0 0 0 0 0 1.3600 -1.9075 0.4868 C 0 0 0 0 0 0 0.1908 -2.5702 0.5728 C 0 0 0 0 0 0 1.4130 -0.4626 0.1966 C 0 0 0 0 0 0 0.5365 0.1183 -0.7450 C 0 0 0 0 0 0 0.5870 1.4993 -1.0153 C 0 0 0 0 0 0 1.5066 2.3324 -0.3498 C 0 0 0 0 0 0 2.3795 1.7549 0.6044 C 0 0 0 0 0 0 2.3289 0.3731 0.8730 C 0 0 0 0 0 0 1.4885 3.6702 -0.6765 O 0 0 0 0 0 0 2.4443 4.5265 -0.0501 C 0 0 0 0 0 0 2.2772 5.9521 -0.5796 C 0 0 0 0 0 0 3.0477 6.8435 -0.2465 O 0 0 0 0 0 0 1.2684 6.1860 -1.4107 N 0 0 0 0 0 0 4.7360 -9.7640 0.1537 H 0 0 0 0 0 0 5.2761 -9.6021 1.8473 H 0 0 0 0 0 0 3.8340 -8.7351 1.2848 H 0 0 0 0 0 0 7.2981 -10.3304 0.3771 H 0 0 0 0 0 0 9.6822 -10.1371 -0.3661 H 0 0 0 0 0 0 10.6711 -7.9334 -0.8962 H 0 0 0 0 0 0 9.3169 -5.8346 -0.7046 H 0 0 0 0 0 0 3.8459 -6.1585 1.9516 H 0 0 0 0 0 0 3.2890 -6.4519 0.3164 H 0 0 0 0 0 0 1.9308 -4.3778 1.0640 H 0 0 0 0 0 0 3.4413 -1.9846 0.3784 H 0 0 0 0 0 0 0.1291 -3.6304 0.7581 H 0 0 0 0 0 0 -0.7489 -2.0473 0.4604 H 0 0 0 0 0 0 -0.1757 -0.4950 -1.2771 H 0 0 0 0 0 0 -0.0879 1.9248 -1.7434 H 0 0 0 0 0 0 3.0943 2.3507 1.1513 H 0 0 0 0 0 0 2.9921 -0.0385 1.6195 H 0 0 0 0 0 0 2.3019 4.5401 1.0315 H 0 0 0 0 0 0 3.4615 4.1944 -0.2637 H 0 0 0 0 0 0 0.6684 5.4120 -1.6536 H 0 0 0 0 0 0 1.1336 7.1159 -1.7716 H 0 0 0 0 0 0 6.5458 -5.9932 0.1527 N 0 3 0 0 0 0 6.5777 -4.9813 0.0365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 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 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 49 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 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 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868275 > 13.911 > 7.7549e-05 > 1 > ZINC03868275-507 $$$$ ZINC03870517 3D Structure written by MMmdl. 64 65 0 0 1 0 999 V2000 -6.5820 -3.0479 5.2128 C 0 0 0 0 0 0 -6.2625 -1.8240 4.3495 C 0 0 0 0 0 0 -5.4565 -2.2215 3.2531 O 0 0 0 0 0 0 -5.0683 -1.3037 2.3661 C 0 0 0 0 0 0 -5.3422 -0.1055 2.4120 O 0 0 0 0 0 0 -4.3151 -1.9242 1.3961 N 0 0 0 0 0 0 -3.7090 -1.2388 0.2575 C 0 0 2 0 0 0 -4.4943 -0.6902 -0.2592 H 0 0 0 0 0 0 -3.1202 -2.2908 -0.7054 C 0 0 0 0 0 0 -4.1465 -3.2359 -1.3062 C 0 0 0 0 0 0 -4.2238 -4.5750 -0.8674 C 0 0 0 0 0 0 -5.1820 -5.4462 -1.4209 C 0 0 0 0 0 0 -6.0652 -4.9831 -2.4151 C 0 0 0 0 0 0 -5.9893 -3.6482 -2.8569 C 0 0 0 0 0 0 -5.0314 -2.7761 -2.3044 C 0 0 0 0 0 0 -2.5687 -0.3183 0.7463 C 0 0 0 0 0 0 -1.6952 -0.8106 1.4648 O 0 0 0 0 0 0 -2.5481 0.9892 0.3885 N 0 0 0 0 0 0 -3.6472 1.6914 -0.2798 C 0 0 0 0 0 0 -3.2809 3.1756 -0.2698 C 0 0 0 0 0 0 -1.7746 3.2033 -0.0807 C 0 0 0 0 0 0 -1.4481 1.9185 0.7026 C 0 0 2 0 0 0 -1.4860 2.1169 1.7749 H 0 0 0 0 0 0 -0.0570 1.3824 0.3055 C 0 0 0 0 0 0 0.1789 1.0574 -0.8605 O 0 0 0 0 0 0 0.8714 1.3077 1.2709 N 0 0 0 0 0 0 2.1112 0.7182 1.0167 N 0 0 2 0 0 0 3.1091 1.7014 0.5954 C 0 0 0 0 0 0 4.4395 1.0437 0.2124 C 0 0 0 0 0 0 5.4664 2.0510 -0.3233 C 0 0 0 0 0 0 6.7779 1.3704 -0.7467 C 0 0 0 0 0 0 -5.6704 -3.5051 5.5981 H 0 0 0 0 0 0 -7.2026 -2.7697 6.0647 H 0 0 0 0 0 0 -7.1210 -3.8022 4.6391 H 0 0 0 0 0 0 -5.7377 -1.0721 4.9408 H 0 0 0 0 0 0 -7.1849 -1.3694 3.9849 H 0 0 0 0 0 0 -4.1774 -2.9150 1.5077 H 0 0 0 0 0 0 -2.6146 -1.7858 -1.5306 H 0 0 0 0 0 0 -2.3447 -2.8731 -0.2040 H 0 0 0 0 0 0 -3.5508 -4.9417 -0.1058 H 0 0 0 0 0 0 -5.2402 -6.4709 -1.0832 H 0 0 0 0 0 0 -6.8005 -5.6517 -2.8391 H 0 0 0 0 0 0 -6.6672 -3.2934 -3.6198 H 0 0 0 0 0 0 -4.9820 -1.7532 -2.6487 H 0 0 0 0 0 0 -4.6023 1.5294 0.2241 H 0 0 0 0 0 0 -3.7328 1.3294 -1.3057 H 0 0 0 0 0 0 -3.7601 3.6580 0.5838 H 0 0 0 0 0 0 -3.6089 3.6990 -1.1689 H 0 0 0 0 0 0 -1.4380 4.1025 0.4361 H 0 0 0 0 0 0 -1.3016 3.1984 -1.0649 H 0 0 0 0 0 0 0.6127 1.4972 2.2290 H 0 0 0 0 0 0 1.9650 0.0296 0.2765 H 0 0 0 0 0 0 2.7156 2.2522 -0.2614 H 0 0 0 0 0 0 3.2596 2.4217 1.4012 H 0 0 0 0 0 0 4.8431 0.5211 1.0815 H 0 0 0 0 0 0 4.2485 0.2797 -0.5437 H 0 0 0 0 0 0 5.0273 2.5791 -1.1720 H 0 0 0 0 0 0 5.6590 2.8019 0.4453 H 0 0 0 0 0 0 7.2268 0.8570 0.1059 H 0 0 0 0 0 0 6.5776 0.6090 -1.5033 H 0 0 0 0 0 0 8.5937 1.8631 -1.5606 H 0 0 0 0 0 0 7.3540 2.7991 -2.1028 H 0 0 0 0 0 0 7.7454 2.3423 -1.2907 N 0 3 0 0 0 0 7.9679 3.0370 -0.5915 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 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 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 2 0 0 0 16 18 1 0 0 0 18 22 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 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 21 50 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 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 59 1 0 0 0 31 60 1 0 0 0 31 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 > ZINC03870517 > 7_R_6_16_9_8 > 22_R_18_24_21_23 > -5.99052 > 5.10244e-05 > 1 > 7_R_6_16_9_8 > 22_R_18_24_21_23 > 27_S_26_28_52 > 7_R_6_16_9_8 > 22_R_18_24_21_23 > 27_S_26_28_52 > ZINC03870517-508 $$$$ ZINC03871842 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -19.3765 -2.6050 -1.6310 C 0 0 0 0 0 0 -17.9333 -2.6792 -1.3825 N 0 0 0 0 0 0 -17.4819 -3.7530 -0.4919 C 0 0 0 0 0 0 -17.0903 -1.7991 -1.9724 C 0 0 0 0 0 0 -17.4993 -0.9270 -2.7415 O 0 0 0 0 0 0 -15.5866 -1.8970 -1.6649 C 0 0 0 0 0 0 -14.8840 -0.8287 -2.2896 O 0 0 0 0 0 0 -13.5614 -0.7389 -2.1413 C 0 0 0 0 0 0 -12.8715 -1.5197 -1.4839 O 0 0 0 0 0 0 -12.9789 0.4652 -2.8880 C 0 0 0 0 0 0 -11.4680 0.5980 -2.7743 C 0 0 0 0 0 0 -10.6287 -0.0106 -3.7311 C 0 0 0 0 0 0 -9.2302 0.1193 -3.6303 C 0 0 0 0 0 0 -8.6582 0.8720 -2.5804 C 0 0 0 0 0 0 -9.4989 1.4689 -1.6190 C 0 0 0 0 0 0 -10.8977 1.3394 -1.7181 C 0 0 0 0 0 0 -7.2967 0.9858 -2.4410 O 0 0 0 0 0 0 -6.5596 1.6535 -3.3632 C 0 0 0 0 0 0 -7.0326 2.2162 -4.3537 O 0 0 0 0 0 0 -5.0999 1.6446 -3.0507 C 0 0 0 0 0 0 -4.2006 2.2880 -3.9317 C 0 0 0 0 0 0 -2.8172 2.2954 -3.6678 C 0 0 0 0 0 0 -2.3099 1.6686 -2.5102 C 0 0 0 0 0 0 -3.1984 1.0125 -1.6353 C 0 0 0 0 0 0 -4.5822 1.0031 -1.8989 C 0 0 0 0 0 0 -0.9385 1.6643 -2.2414 N 0 0 0 0 0 0 -0.4057 2.7091 -1.7083 C 0 0 0 0 0 0 -1.0831 3.8511 -1.3588 N 0 0 0 0 0 0 0.9346 2.7380 -1.4435 N 0 0 0 0 0 0 -19.7346 -1.5771 -1.5476 H 0 0 0 0 0 0 -19.6016 -2.9539 -2.6396 H 0 0 0 0 0 0 -19.9598 -3.2013 -0.9295 H 0 0 0 0 0 0 -17.0847 -3.3410 0.4368 H 0 0 0 0 0 0 -18.2869 -4.4381 -0.2246 H 0 0 0 0 0 0 -16.7045 -4.3567 -0.9623 H 0 0 0 0 0 0 -15.2075 -2.8531 -2.0299 H 0 0 0 0 0 0 -15.4336 -1.8578 -0.5849 H 0 0 0 0 0 0 -13.4491 1.3712 -2.5062 H 0 0 0 0 0 0 -13.2548 0.3884 -3.9396 H 0 0 0 0 0 0 -11.0523 -0.5844 -4.5426 H 0 0 0 0 0 0 -8.5955 -0.3559 -4.3641 H 0 0 0 0 0 0 -9.0689 2.0300 -0.8025 H 0 0 0 0 0 0 -11.5297 1.8052 -0.9758 H 0 0 0 0 0 0 -4.5692 2.7757 -4.8233 H 0 0 0 0 0 0 -2.1427 2.7826 -4.3573 H 0 0 0 0 0 0 -2.8159 0.5133 -0.7566 H 0 0 0 0 0 0 -5.2341 0.4918 -1.2057 H 0 0 0 0 0 0 -2.0793 3.9129 -1.5174 H 0 0 0 0 0 0 -0.6913 4.6767 -0.9397 H 0 0 0 0 0 0 1.4444 3.5013 -1.0331 H 0 0 0 0 0 0 1.5138 1.9425 -1.6674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 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 6 37 1 0 0 0 7 8 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 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 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 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 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 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 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03871842 > -20.9204 > 9.04015e-05 > 1 > ZINC03871842-509 $$$$ ZINC03874136 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.6615 -2.5465 -2.8613 C 0 0 0 0 0 0 1.2402 -1.5698 -3.7830 N 0 0 0 0 0 0 0.8851 -1.7975 -5.1832 C 0 0 0 0 0 0 2.0187 -0.5370 -3.3752 C 0 0 0 0 0 0 2.5864 -0.5226 -2.0798 C 0 0 0 0 0 0 3.3965 0.5470 -1.6545 C 0 0 0 0 0 0 3.6572 1.6339 -2.5157 C 0 0 0 0 0 0 3.0940 1.6290 -3.8122 C 0 0 0 0 0 0 2.2862 0.5557 -4.2328 C 0 0 0 0 0 0 4.5439 2.7836 -2.0337 C 0 0 2 0 0 0 4.5018 2.8045 -0.9453 H 0 0 0 0 0 0 4.1149 4.1276 -2.5737 C 0 0 0 0 0 0 4.7884 4.8160 -3.4921 N 0 0 0 0 0 0 4.0279 5.9485 -3.6803 N 0 0 0 0 0 0 2.9655 5.9330 -2.9307 N 0 0 0 0 0 0 2.9990 4.7854 -2.2128 N 0 0 0 0 0 0 1.9167 4.4684 -1.2914 C 0 0 0 0 0 0 2.4428 4.0282 0.0642 C 0 0 0 0 0 0 3.3114 4.8680 0.7957 C 0 0 0 0 0 0 3.8331 4.4401 2.0314 C 0 0 0 0 0 0 3.4837 3.1762 2.5440 C 0 0 0 0 0 0 2.6042 2.3434 1.8261 C 0 0 0 0 0 0 2.0806 2.7694 0.5905 C 0 0 0 0 0 0 6.4603 1.3675 -2.9395 C 0 0 0 0 0 0 7.8864 1.4634 -3.5059 C 0 0 0 0 0 0 8.8819 2.0680 -2.4962 C 0 0 0 0 0 0 8.3289 3.4117 -1.9824 C 0 0 0 0 0 0 6.9038 3.2682 -1.4294 C 0 0 0 0 0 0 10.2376 2.2901 -3.1743 C 0 0 0 0 0 0 10.3182 3.0322 -4.1419 O 0 0 0 0 0 0 11.3042 1.6673 -2.6936 N 0 0 0 0 0 0 0.2741 -2.0585 -1.9660 H 0 0 0 0 0 0 -0.1728 -3.0881 -3.3099 H 0 0 0 0 0 0 1.4105 -3.2796 -2.5591 H 0 0 0 0 0 0 1.7457 -1.6458 -5.8359 H 0 0 0 0 0 0 0.5349 -2.8164 -5.3562 H 0 0 0 0 0 0 0.0921 -1.1155 -5.4933 H 0 0 0 0 0 0 2.4136 -1.3399 -1.3949 H 0 0 0 0 0 0 3.8055 0.5183 -0.6540 H 0 0 0 0 0 0 3.2648 2.4407 -4.5070 H 0 0 0 0 0 0 1.8632 0.5926 -5.2263 H 0 0 0 0 0 0 1.2949 3.6934 -1.7418 H 0 0 0 0 0 0 1.2830 5.3475 -1.1586 H 0 0 0 0 0 0 3.5722 5.8494 0.4210 H 0 0 0 0 0 0 4.4850 5.0898 2.5995 H 0 0 0 0 0 0 3.8689 2.8564 3.5028 H 0 0 0 0 0 0 2.3160 1.3848 2.2356 H 0 0 0 0 0 0 1.3955 2.1238 0.0567 H 0 0 0 0 0 0 6.4237 0.6352 -2.1309 H 0 0 0 0 0 0 5.8208 0.9911 -3.7391 H 0 0 0 0 0 0 7.8700 2.0613 -4.4206 H 0 0 0 0 0 0 8.2275 0.4720 -3.8107 H 0 0 0 0 0 0 9.0047 1.3826 -1.6559 H 0 0 0 0 0 0 8.3341 4.1554 -2.7834 H 0 0 0 0 0 0 8.9872 3.8092 -1.2073 H 0 0 0 0 0 0 6.5494 4.2517 -1.1136 H 0 0 0 0 0 0 6.9111 2.6378 -0.5380 H 0 0 0 0 0 0 11.2636 1.0500 -1.8992 H 0 0 0 0 0 0 12.1827 1.8355 -3.1643 H 0 0 0 0 0 0 5.9819 2.6920 -2.4475 N 0 3 0 0 0 0 6.0103 3.3301 -3.2403 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 3 35 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 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 12 1 0 0 0 10 60 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 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 46 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 24 50 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 29 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 56 1 0 0 0 28 57 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 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 > ZINC03874136 > 10_R_60_12_7_11 > -4.84065 > 5.59373e-05 > 1 > 10_R_60_12_7_11 > 10_R_60_12_7_11 > ZINC03874136-510 $$$$ ZINC03874144 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.2302 1.8517 5.2740 C 0 0 0 0 0 0 5.3903 0.8010 4.7005 N 0 0 0 0 0 0 4.9666 -0.2096 5.6685 C 0 0 0 0 0 0 5.0116 0.7855 3.3992 C 0 0 0 0 0 0 5.6776 1.5836 2.4403 C 0 0 0 0 0 0 5.2713 1.5900 1.0929 C 0 0 0 0 0 0 4.1837 0.7962 0.6713 C 0 0 0 0 0 0 3.5189 -0.0141 1.6199 C 0 0 0 0 0 0 3.9309 -0.0173 2.9657 C 0 0 0 0 0 0 3.7332 0.8417 -0.7894 C 0 0 2 0 0 0 4.1127 1.7674 -1.2260 H 0 0 0 0 0 0 2.2314 0.8436 -0.9324 C 0 0 0 0 0 0 1.5196 -0.1249 -1.5006 N 0 0 0 0 0 0 0.2184 0.3166 -1.3915 N 0 0 0 0 0 0 0.1589 1.4681 -0.7888 N 0 0 0 0 0 0 1.4283 1.8192 -0.4785 N 0 0 0 0 0 0 1.6997 3.0586 0.2291 C 0 0 0 0 0 0 1.2603 2.9878 1.7004 C 0 0 0 0 0 0 1.7859 4.1648 2.4967 C 0 0 0 0 0 0 2.8358 3.9824 3.4224 C 0 0 0 0 0 0 3.3322 5.0788 4.1531 C 0 0 0 0 0 0 2.7815 6.3605 3.9620 C 0 0 0 0 0 0 1.7311 6.5450 3.0426 C 0 0 0 0 0 0 1.2326 5.4493 2.3115 C 0 0 0 0 0 0 5.2873 -1.1555 -1.0942 C 0 0 0 0 0 0 5.5059 -2.4145 -1.9493 C 0 0 0 0 0 0 5.7310 -2.0854 -3.4383 C 0 0 0 0 0 0 4.5829 -1.1866 -3.9373 C 0 0 0 0 0 0 4.4034 0.0547 -3.0517 C 0 0 0 0 0 0 5.7679 -3.3809 -4.2554 C 0 0 0 0 0 0 4.7974 -4.1236 -4.2592 O 0 0 0 0 0 0 6.8607 -3.6720 -4.9465 N 0 0 0 0 0 0 5.9382 2.8343 4.9009 H 0 0 0 0 0 0 6.1493 1.8911 6.3614 H 0 0 0 0 0 0 7.2786 1.6843 5.0235 H 0 0 0 0 0 0 5.0033 -1.2095 5.2341 H 0 0 0 0 0 0 5.6100 -0.2253 6.5496 H 0 0 0 0 0 0 3.9467 -0.0158 6.0036 H 0 0 0 0 0 0 6.5124 2.2061 2.7282 H 0 0 0 0 0 0 5.8031 2.2268 0.3999 H 0 0 0 0 0 0 2.6763 -0.6335 1.3418 H 0 0 0 0 0 0 3.3858 -0.6325 3.6672 H 0 0 0 0 0 0 2.7652 3.2776 0.1714 H 0 0 0 0 0 0 1.1868 3.8754 -0.2813 H 0 0 0 0 0 0 0.1712 2.9676 1.7695 H 0 0 0 0 0 0 1.6086 2.0634 2.1619 H 0 0 0 0 0 0 3.2620 3.0038 3.5898 H 0 0 0 0 0 0 4.1300 4.9360 4.8680 H 0 0 0 0 0 0 3.1579 7.2012 4.5277 H 0 0 0 0 0 0 1.3030 7.5278 2.9042 H 0 0 0 0 0 0 0.4207 5.6025 1.6147 H 0 0 0 0 0 0 6.2040 -0.5646 -1.0497 H 0 0 0 0 0 0 5.0782 -1.4926 -0.0784 H 0 0 0 0 0 0 4.6447 -3.0779 -1.8377 H 0 0 0 0 0 0 6.3592 -2.9763 -1.5639 H 0 0 0 0 0 0 6.6795 -1.5575 -3.5521 H 0 0 0 0 0 0 3.6462 -1.7491 -3.9681 H 0 0 0 0 0 0 4.7759 -0.8804 -4.9675 H 0 0 0 0 0 0 3.5605 0.6355 -3.4322 H 0 0 0 0 0 0 5.2841 0.6955 -3.1261 H 0 0 0 0 0 0 7.6735 -3.0780 -4.9588 H 0 0 0 0 0 0 6.8516 -4.5341 -5.4744 H 0 0 0 0 0 0 4.1709 -0.3222 -1.6292 N 0 3 0 0 0 0 3.3376 -0.9064 -1.6344 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 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 1 0 0 0 10 12 1 0 0 0 10 63 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 43 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 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 49 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 25 52 1 0 0 0 25 53 1 0 0 0 25 63 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 30 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 59 1 0 0 0 29 60 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 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 > ZINC03874144 > 10_R_63_12_7_11 > -3.128 > 8.98802e-05 > 1 > 10_R_63_12_7_11 > 10_R_63_12_7_11 > ZINC03874144-511 $$$$ ZINC03874450 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0080 -2.2242 3.0676 C 0 0 0 0 0 0 -0.3371 -0.7271 3.0095 C 0 0 0 0 0 0 0.7441 0.0300 2.3893 N 0 0 0 0 0 0 0.8862 0.2388 1.0748 C 0 0 0 0 0 0 0.0910 -0.1846 0.2373 O 0 0 0 0 0 0 2.0923 1.1024 0.6504 C 0 0 1 0 0 0 3.0060 0.5103 0.7105 H 0 0 0 0 0 0 1.9629 1.8275 -0.7027 C 0 0 2 0 0 0 2.9365 2.2698 -0.9228 H 0 0 0 0 0 0 0.9592 2.9319 -0.4110 C 0 0 1 0 0 0 -0.0692 2.5917 -0.5463 H 0 0 0 0 0 0 1.1978 3.1738 1.1036 C 0 0 1 0 0 0 0.2807 3.0984 1.6920 H 0 0 0 0 0 0 2.1529 2.2323 1.5206 O 0 0 0 0 0 0 1.7498 4.5234 1.4027 N 0 0 0 0 0 0 2.9796 5.0536 1.0755 C 0 0 0 0 0 0 3.1907 6.2783 1.4857 N 0 0 0 0 0 0 2.0037 6.6143 2.1262 C 0 0 0 0 0 0 1.0960 5.5240 2.0813 C 0 0 0 0 0 0 -0.1588 5.4941 2.6150 N 0 0 0 0 0 0 -0.4633 6.6538 3.2058 C 0 0 0 0 0 0 0.2874 7.7537 3.3217 N 0 0 0 0 0 0 1.5337 7.7726 2.7906 C 0 0 0 0 0 0 2.2955 8.8724 2.9014 N 0 0 0 0 0 0 1.9135 10.1026 3.5668 C 0 0 0 0 0 0 2.9884 11.1632 3.4616 C 0 0 0 0 0 0 3.6666 11.6064 4.6155 C 0 0 0 0 0 0 4.6736 12.5860 4.5103 C 0 0 0 0 0 0 5.0056 13.1235 3.2514 C 0 0 0 0 0 0 4.3307 12.6810 2.0970 C 0 0 0 0 0 0 3.3239 11.7015 2.2019 C 0 0 0 0 0 0 1.2385 4.0203 -1.2722 O 0 0 0 0 0 0 1.5894 1.0428 -1.8242 O 0 0 0 0 0 0 0.1188 -2.6397 2.0670 H 0 0 0 0 0 0 0.9078 -2.4111 3.6289 H 0 0 0 0 0 0 -0.8123 -2.7783 3.5524 H 0 0 0 0 0 0 -0.4954 -0.3436 4.0181 H 0 0 0 0 0 0 -1.2727 -0.5682 2.4690 H 0 0 0 0 0 0 1.4294 0.4620 2.9948 H 0 0 0 0 0 0 3.7174 4.4962 0.5154 H 0 0 0 0 0 0 -1.4475 6.7128 3.6500 H 0 0 0 0 0 0 3.2287 8.8721 2.5146 H 0 0 0 0 0 0 0.9924 10.4823 3.1221 H 0 0 0 0 0 0 1.6939 9.8906 4.6142 H 0 0 0 0 0 0 3.4188 11.1955 5.5836 H 0 0 0 0 0 0 5.1917 12.9244 5.3958 H 0 0 0 0 0 0 5.7777 13.8749 3.1712 H 0 0 0 0 0 0 4.5844 13.0929 1.1310 H 0 0 0 0 0 0 2.8066 11.3643 1.3147 H 0 0 0 0 0 0 1.2471 3.6747 -2.1543 H 0 0 0 0 0 0 0.8746 0.4719 -1.5531 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 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 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 10 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 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 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC03874450 > 6_R_14_4_8_7 > 8_S_33_6_10_9 > 10_S_32_12_8_11 > 12_R_14_15_10_13 > 15.8763 > 0.000102069 > 1 > 6_R_14_4_8_7 > 8_S_33_6_10_9 > 10_S_32_12_8_11 > 12_R_14_15_10_13 > 6_R_14_4_8_7 > 8_S_33_6_10_9 > 10_S_32_12_8_11 > 12_R_14_15_10_13 > ZINC03874450-512 $$$$ ZINC03889560 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4300 1.7558 -1.2827 C 0 0 0 0 0 0 -4.0589 1.1190 -1.5154 C 0 0 0 0 0 0 -3.1161 1.7699 -0.6763 O 0 0 0 0 0 0 -1.8037 1.3530 -0.7202 C 0 0 0 0 0 0 -1.3214 0.3148 -1.5553 C 0 0 0 0 0 0 0.0408 -0.0422 -1.5347 C 0 0 0 0 0 0 0.9436 0.6355 -0.6900 C 0 0 0 0 0 0 0.4638 1.6576 0.1555 C 0 0 0 0 0 0 -0.8979 2.0135 0.1327 C 0 0 0 0 0 0 2.2889 0.2750 -0.6721 N 0 0 0 0 0 0 3.0700 0.9644 -1.4348 C 0 0 0 0 0 0 4.4093 0.6725 -1.4723 N 0 0 0 0 0 0 5.2126 1.3823 -2.2636 C 0 0 0 0 0 0 6.4194 1.1613 -2.3236 O 0 0 0 0 0 0 4.4899 2.4038 -3.0076 C 0 0 0 0 0 0 5.1130 3.2581 -3.8483 C 0 0 0 0 0 0 4.5205 4.3110 -4.6927 C 0 0 0 0 0 0 3.2356 4.2019 -5.2637 C 0 0 0 0 0 0 2.7071 5.2475 -6.0417 C 0 0 0 0 0 0 3.4556 6.4285 -6.2615 C 0 0 0 0 0 0 4.7434 6.5505 -5.6953 C 0 0 0 0 0 0 5.2640 5.4882 -4.9144 C 0 0 0 0 0 0 5.4228 7.7261 -5.9459 O 0 0 0 0 0 0 6.7227 7.8900 -5.3996 C 0 0 0 0 0 0 7.2522 9.2605 -5.8251 C 0 0 0 0 0 0 3.0044 7.4935 -7.0100 O 0 0 0 0 0 0 1.7062 7.4198 -7.5952 C 0 0 0 0 0 0 1.4370 8.7160 -8.3620 C 0 0 0 0 0 0 0.3825 8.8949 -8.9594 O 0 0 0 0 0 0 2.3934 9.6372 -8.3524 N 0 0 0 0 0 0 2.7794 2.3439 -2.5638 S 0 0 0 0 0 0 -6.1902 1.2871 -1.9076 H 0 0 0 0 0 0 -5.7374 1.6490 -0.2422 H 0 0 0 0 0 0 -5.4103 2.8200 -1.5184 H 0 0 0 0 0 0 -3.7764 1.2295 -2.5635 H 0 0 0 0 0 0 -4.1048 0.0540 -1.2823 H 0 0 0 0 0 0 -1.9765 -0.2267 -2.2196 H 0 0 0 0 0 0 0.3904 -0.8406 -2.1730 H 0 0 0 0 0 0 1.1367 2.1744 0.8242 H 0 0 0 0 0 0 -1.2560 2.8007 0.7796 H 0 0 0 0 0 0 4.7893 -0.0672 -0.9060 H 0 0 0 0 0 0 6.1819 3.1381 -3.9692 H 0 0 0 0 0 0 2.6466 3.3073 -5.1336 H 0 0 0 0 0 0 1.7224 5.1154 -6.4624 H 0 0 0 0 0 0 6.2423 5.5597 -4.4652 H 0 0 0 0 0 0 6.6888 7.8325 -4.3105 H 0 0 0 0 0 0 7.3916 7.1093 -5.7651 H 0 0 0 0 0 0 7.3040 9.3379 -6.9112 H 0 0 0 0 0 0 6.6040 10.0584 -5.4621 H 0 0 0 0 0 0 8.2524 9.4334 -5.4279 H 0 0 0 0 0 0 1.6400 6.5814 -8.2901 H 0 0 0 0 0 0 0.9397 7.3009 -6.8280 H 0 0 0 0 0 0 3.2369 9.4194 -7.8383 H 0 0 0 0 0 0 2.2580 10.5040 -8.8436 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 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 11 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 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 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 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 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03889560 > -30.51 > 5.41429e-05 > 1 > ZINC03889560-513 $$$$ ZINC03889655 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.9354 18.8865 -0.3926 C 0 0 0 0 0 0 3.1912 18.2460 -0.2221 O 0 0 0 0 0 0 3.2207 16.8677 -0.1627 C 0 0 0 0 0 0 2.0681 16.0509 -0.2621 C 0 0 0 0 0 0 2.1770 14.6501 -0.1926 C 0 0 0 0 0 0 3.4375 14.0382 -0.0227 C 0 0 0 0 0 0 4.5863 14.8507 0.0765 C 0 0 0 0 0 0 4.4863 16.2628 0.0075 C 0 0 0 0 0 0 5.5681 17.1123 0.0974 O 0 0 0 0 0 0 6.8690 16.5548 0.2698 C 0 0 0 0 0 0 7.8899 17.6920 0.3410 C 0 0 0 0 0 0 9.0845 17.4639 0.4877 O 0 0 0 0 0 0 7.4277 18.9325 0.2374 N 0 0 0 0 0 0 3.5803 12.5753 0.0532 C 0 0 0 0 0 0 2.5696 11.7864 -0.0310 N 0 0 0 0 0 0 2.8053 10.4547 0.0503 N 0 0 0 0 0 0 1.8468 9.5210 -0.0220 C 0 0 0 0 0 0 0.6490 9.7740 -0.1701 O 0 0 0 0 0 0 2.3007 8.0641 0.0895 C 0 0 0 0 0 0 1.1814 7.1421 -0.0018 N 0 0 0 0 0 0 1.1827 5.7986 0.0529 C 0 0 0 0 0 0 2.3797 5.0687 0.2203 C 0 0 0 0 0 0 2.3529 3.6617 0.2745 C 0 0 0 0 0 0 1.1292 2.9720 0.1617 C 0 0 0 0 0 0 1.0969 1.5632 0.2153 C 0 0 0 0 0 0 -0.1299 0.8802 0.1019 C 0 0 0 0 0 0 -1.3271 1.6030 -0.0652 C 0 0 0 0 0 0 -1.3004 3.0103 -0.1193 C 0 0 0 0 0 0 -0.0747 3.6994 -0.0064 C 0 0 0 0 0 0 -0.0415 5.1083 -0.0598 C 0 0 0 0 0 0 1.4634 18.5958 -1.3321 H 0 0 0 0 0 0 1.2600 18.6676 0.4356 H 0 0 0 0 0 0 2.0833 19.9660 -0.4195 H 0 0 0 0 0 0 1.0837 16.4726 -0.3925 H 0 0 0 0 0 0 1.2820 14.0478 -0.2711 H 0 0 0 0 0 0 5.5437 14.3707 0.2061 H 0 0 0 0 0 0 6.9251 15.9767 1.1933 H 0 0 0 0 0 0 7.1277 15.9051 -0.5676 H 0 0 0 0 0 0 6.4299 19.0466 0.1179 H 0 0 0 0 0 0 8.0662 19.7084 0.2793 H 0 0 0 0 0 0 4.5843 12.1684 0.1853 H 0 0 0 0 0 0 3.7654 10.1745 0.1722 H 0 0 0 0 0 0 2.8107 7.9222 1.0431 H 0 0 0 0 0 0 3.0123 7.8509 -0.7092 H 0 0 0 0 0 0 0.3042 7.6426 -0.1231 H 0 0 0 0 0 0 3.3280 5.5759 0.3088 H 0 0 0 0 0 0 3.2761 3.1167 0.4028 H 0 0 0 0 0 0 2.0103 1.0009 0.3433 H 0 0 0 0 0 0 -0.1522 -0.1992 0.1433 H 0 0 0 0 0 0 -2.2674 1.0780 -0.1520 H 0 0 0 0 0 0 -2.2235 3.5566 -0.2478 H 0 0 0 0 0 0 -0.9619 5.6586 -0.1881 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 39 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 16 17 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 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 30 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 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 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC03889655 > -9.2757 > 7.09963e-05 > 1 > ZINC03889655-514 $$$$ ZINC03889849 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.7275 5.8559 -0.0723 C 0 0 0 0 0 0 3.8474 4.6275 -0.3063 C 0 0 0 0 0 0 2.4985 5.0018 -0.0679 O 0 0 0 0 0 0 1.5093 4.0518 -0.2013 C 0 0 0 0 0 0 1.7697 2.6967 -0.5253 C 0 0 0 0 0 0 0.7188 1.7659 -0.6145 C 0 0 0 0 0 0 -0.6045 2.1742 -0.3789 C 0 0 0 0 0 0 -0.8758 3.5162 -0.0615 C 0 0 0 0 0 0 0.1708 4.4622 0.0220 C 0 0 0 0 0 0 -0.1544 5.9221 0.3704 C 0 0 1 0 0 0 0.7792 6.4663 0.5126 H 0 0 0 0 0 0 -0.8751 6.6674 -0.7775 C 0 0 2 0 0 0 -2.3934 6.5671 -0.6653 C 0 0 0 0 0 0 -2.9736 6.4170 0.4597 N 0 0 0 0 0 0 -2.2602 6.3308 1.6660 C 0 0 0 0 0 0 -0.9240 6.0630 1.6847 C 0 0 0 0 0 0 -0.1606 6.0676 2.9363 C 0 0 0 0 0 0 -0.2750 6.9120 3.8230 O 0 0 0 0 0 0 0.7243 5.0546 2.9735 N 0 0 0 0 0 0 1.6908 4.7211 3.9585 C 0 0 0 0 0 0 2.7315 3.8530 3.5639 C 0 0 0 0 0 0 3.7241 3.4620 4.4829 C 0 0 0 0 0 0 3.6798 3.9305 5.8093 C 0 0 0 0 0 0 2.6393 4.7872 6.2151 C 0 0 0 0 0 0 1.6457 5.1799 5.2972 C 0 0 0 0 0 0 -3.1185 6.5220 2.9078 C 0 0 0 0 0 0 -3.3699 6.6913 -2.1750 S 0 0 0 0 0 0 -5.0811 6.5024 -1.5744 C 0 0 0 0 0 0 -6.1452 6.5148 -2.6725 C 0 0 0 0 0 0 -7.3320 6.5988 -2.3860 O 0 0 0 0 0 0 -5.7625 6.4233 -3.9425 N 0 0 0 0 0 0 -0.3687 6.3283 -2.1206 C 0 0 0 0 0 0 0.0307 6.0676 -3.1767 N 0 0 0 0 0 0 4.6258 6.2194 0.9506 H 0 0 0 0 0 0 5.7784 5.6219 -0.2425 H 0 0 0 0 0 0 4.4514 6.6673 -0.7460 H 0 0 0 0 0 0 4.1507 3.8290 0.3725 H 0 0 0 0 0 0 3.9693 4.2741 -1.3315 H 0 0 0 0 0 0 2.7711 2.3402 -0.7116 H 0 0 0 0 0 0 0.9294 0.7358 -0.8638 H 0 0 0 0 0 0 -1.4121 1.4587 -0.4445 H 0 0 0 0 0 0 -1.9003 3.8092 0.1189 H 0 0 0 0 0 0 -0.6511 7.7276 -0.6602 H 0 0 0 0 0 0 0.7456 4.4871 2.1381 H 0 0 0 0 0 0 2.7803 3.4842 2.5495 H 0 0 0 0 0 0 4.5197 2.8014 4.1704 H 0 0 0 0 0 0 4.4404 3.6312 6.5161 H 0 0 0 0 0 0 2.5990 5.1444 7.2339 H 0 0 0 0 0 0 0.8559 5.8282 5.6461 H 0 0 0 0 0 0 -4.1809 6.5306 2.6610 H 0 0 0 0 0 0 -2.9534 5.7182 3.6260 H 0 0 0 0 0 0 -2.8819 7.4700 3.3923 H 0 0 0 0 0 0 -5.1678 5.5640 -1.0259 H 0 0 0 0 0 0 -5.3010 7.3036 -0.8678 H 0 0 0 0 0 0 -4.7820 6.3616 -4.1705 H 0 0 0 0 0 0 -6.4743 6.4307 -4.6554 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 16 2 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 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 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 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 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 32 33 3 0 0 0 M END > ZINC03889849 > 10_R_16_9_12_11 > -2.03692 > 8.89527e-05 > 1 > 10_R_16_9_12_11 > 12_S_13_32_10_43 > 10_R_16_9_12_11 > 12_S_13_32_10_43 > ZINC03889849-515 $$$$ ZINC03890067 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.2488 -11.7256 -2.1379 C 0 0 0 0 0 0 -1.1484 -10.6858 -2.2076 C 0 0 0 0 0 0 -1.3878 -9.4447 -2.8255 C 0 0 0 0 0 0 -0.3624 -8.4852 -2.8966 C 0 0 0 0 0 0 0.9112 -8.7543 -2.3479 C 0 0 0 0 0 0 1.1598 -10.0114 -1.7380 C 0 0 0 0 0 0 0.1230 -10.9661 -1.6713 C 0 0 0 0 0 0 2.5207 -10.3801 -1.1668 C 0 0 0 0 0 0 1.9784 -7.6755 -2.4113 C 0 0 0 0 0 0 3.3971 -6.2651 -0.9629 C 0 0 0 0 0 0 3.5221 -5.5797 0.4088 C 0 0 0 0 0 0 2.3613 -4.7106 0.6365 N 0 0 0 0 0 0 1.0963 -5.4552 0.6162 C 0 0 0 0 0 0 0.9223 -6.1558 -0.7459 C 0 0 0 0 0 0 2.4754 -3.3596 0.6634 C 0 0 0 0 0 0 3.5628 -2.8055 0.5269 O 0 0 0 0 0 0 1.2186 -2.5040 0.8398 C 0 0 0 0 0 0 1.4922 -0.9829 0.8547 C 0 0 0 0 0 0 0.2024 -0.1602 0.8275 C 0 0 0 0 0 0 -0.8636 -0.7337 0.6089 O 0 0 0 0 0 0 0.3480 1.1568 1.0585 N 0 0 0 0 0 0 -0.6334 2.1814 1.0825 C 0 0 0 0 0 0 -0.1467 3.4663 1.4481 C 0 0 0 0 0 0 -1.0234 4.5720 1.5051 C 0 0 0 0 0 0 -2.3570 4.3055 1.1814 C 0 0 0 0 0 0 -2.7640 3.0361 0.8320 C 0 0 0 0 0 0 -1.9401 1.9786 0.7731 N 0 0 0 0 0 0 -4.1307 3.1424 0.5791 N 0 0 0 0 0 0 -4.7100 2.3690 0.3014 H 0 0 0 0 0 0 -4.5475 4.4033 0.7610 C 0 0 0 0 0 0 -5.6895 4.8176 0.6176 O 0 0 0 0 0 0 -3.4830 5.1311 1.1288 N 0 0 0 0 0 0 -3.4976 6.1179 1.3342 H 0 0 0 0 0 0 -2.1934 -12.3917 -2.9995 H 0 0 0 0 0 0 -2.1609 -12.3288 -1.2336 H 0 0 0 0 0 0 -3.2335 -11.2568 -2.1320 H 0 0 0 0 0 0 -2.3581 -9.2295 -3.2525 H 0 0 0 0 0 0 -0.5724 -7.5421 -3.3817 H 0 0 0 0 0 0 0.2990 -11.9312 -1.2152 H 0 0 0 0 0 0 2.8107 -9.7143 -0.3554 H 0 0 0 0 0 0 2.5130 -11.3944 -0.7636 H 0 0 0 0 0 0 3.2868 -10.3545 -1.9426 H 0 0 0 0 0 0 1.7470 -6.9534 -3.1969 H 0 0 0 0 0 0 2.9234 -8.1374 -2.7009 H 0 0 0 0 0 0 3.4802 -5.5147 -1.7522 H 0 0 0 0 0 0 4.2304 -6.9567 -1.1001 H 0 0 0 0 0 0 4.4727 -5.0442 0.4655 H 0 0 0 0 0 0 3.5674 -6.3225 1.2069 H 0 0 0 0 0 0 1.1174 -6.1943 1.4191 H 0 0 0 0 0 0 0.2191 -4.8427 0.8252 H 0 0 0 0 0 0 0.7599 -5.4056 -1.5225 H 0 0 0 0 0 0 0.0206 -6.7695 -0.7128 H 0 0 0 0 0 0 0.7160 -2.7861 1.7660 H 0 0 0 0 0 0 0.5435 -2.7374 0.0153 H 0 0 0 0 0 0 2.0875 -0.6972 -0.0139 H 0 0 0 0 0 0 2.0724 -0.7206 1.7405 H 0 0 0 0 0 0 1.2874 1.4644 1.2419 H 0 0 0 0 0 0 0.8940 3.6215 1.6906 H 0 0 0 0 0 0 -0.6846 5.5599 1.7809 H 0 0 0 0 0 0 2.1057 -6.9909 -1.1007 N 0 3 0 0 0 0 2.1228 -7.7411 -0.4237 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 43 1 0 0 0 9 44 1 0 0 0 9 60 1 0 0 0 10 11 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 12 13 1 0 0 0 12 15 1 0 0 0 13 14 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 60 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 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 22 1 0 0 0 21 57 1 0 0 0 22 27 2 0 0 0 22 23 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 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 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 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03890067 > -13.0145 > 0.000138475 > 1 > ZINC03890067-516 $$$$ ZINC03890173 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.8945 1.6223 6.2183 C 0 0 0 0 0 0 -1.9913 0.4871 5.3918 C 0 0 0 0 0 0 -1.2506 0.4196 4.1961 C 0 0 0 0 0 0 -0.4115 1.4924 3.8222 C 0 0 0 0 0 0 -0.3094 2.6253 4.6596 C 0 0 0 0 0 0 -1.0521 2.6893 5.8539 C 0 0 0 0 0 0 0.3680 1.4283 2.5232 C 0 0 0 0 0 0 0.0940 1.2925 0.0736 C 0 0 0 0 0 0 -0.8253 1.6028 -1.1205 C 0 0 0 0 0 0 -1.1712 3.0292 -1.1218 N 0 0 0 0 0 0 -1.8708 3.4323 0.1041 C 0 0 0 0 0 0 -0.9829 3.1470 1.3316 C 0 0 0 0 0 0 -0.7069 3.8757 -2.0741 C 0 0 0 0 0 0 -0.0002 3.4774 -2.9961 O 0 0 0 0 0 0 -1.0460 5.3655 -1.9834 C 0 0 0 0 0 0 -0.4513 6.2156 -3.1291 C 0 0 0 0 0 0 -0.6276 7.7167 -2.8910 C 0 0 0 0 0 0 -1.0151 8.1020 -1.7890 O 0 0 0 0 0 0 -0.3421 8.5091 -3.9397 N 0 0 0 0 0 0 -0.3835 9.9242 -4.0374 C 0 0 0 0 0 0 -0.1038 10.4419 -5.3317 C 0 0 0 0 0 0 -0.1091 11.8357 -5.5593 C 0 0 0 0 0 0 -0.3989 12.6306 -4.4465 C 0 0 0 0 0 0 -0.6588 12.0651 -3.2169 C 0 0 0 0 0 0 -0.6550 10.7428 -2.9884 N 0 0 0 0 0 0 -0.9000 13.1378 -2.3600 N 0 0 0 0 0 0 -1.1221 13.0357 -1.3847 H 0 0 0 0 0 0 -0.7961 14.3005 -3.0188 C 0 0 0 0 0 0 -0.9501 15.4183 -2.5462 O 0 0 0 0 0 0 -0.4912 14.0163 -4.2934 N 0 0 0 0 0 0 -0.3518 14.6982 -5.0226 H 0 0 0 0 0 0 -2.4595 1.6703 7.1396 H 0 0 0 0 0 0 -2.6306 -0.3348 5.6851 H 0 0 0 0 0 0 -1.3313 -0.4687 3.5853 H 0 0 0 0 0 0 0.3381 3.4529 4.4040 H 0 0 0 0 0 0 -0.9731 3.5540 6.4992 H 0 0 0 0 0 0 0.7815 0.4219 2.4317 H 0 0 0 0 0 0 1.2207 2.1097 2.5539 H 0 0 0 0 0 0 0.2988 0.2208 0.1046 H 0 0 0 0 0 0 1.0555 1.7901 -0.0712 H 0 0 0 0 0 0 -0.3440 1.2806 -2.0469 H 0 0 0 0 0 0 -1.7444 1.0175 -1.0607 H 0 0 0 0 0 0 -2.1802 4.4776 0.1131 H 0 0 0 0 0 0 -2.8014 2.8661 0.1730 H 0 0 0 0 0 0 -0.1238 3.8210 1.3230 H 0 0 0 0 0 0 -1.5491 3.3768 2.2358 H 0 0 0 0 0 0 -2.1296 5.4901 -1.9706 H 0 0 0 0 0 0 -0.6619 5.7316 -1.0303 H 0 0 0 0 0 0 0.6171 6.0188 -3.2310 H 0 0 0 0 0 0 -0.9190 5.9393 -4.0751 H 0 0 0 0 0 0 -0.0581 8.0338 -4.7788 H 0 0 0 0 0 0 0.1138 9.7857 -6.1612 H 0 0 0 0 0 0 0.0976 12.2597 -6.5311 H 0 0 0 0 0 0 -0.5058 1.7339 1.3622 N 0 3 0 0 0 0 -1.3316 1.1676 1.5002 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 37 1 0 0 0 7 38 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 54 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 12 54 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 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 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 30 1 0 0 0 23 24 2 0 0 0 24 25 1 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 28 30 1 0 0 0 30 31 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03890173 > -9.54663 > 0.00010017 > 1 > ZINC03890173-517 $$$$ ZINC03890266 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.3268 2.6729 4.6500 C 0 0 0 0 0 0 -1.0610 2.7367 5.8510 C 0 0 0 0 0 0 -1.8805 1.6601 6.2369 C 0 0 0 0 0 0 -1.9636 0.5154 5.4228 C 0 0 0 0 0 0 -1.2322 0.4462 4.2203 C 0 0 0 0 0 0 -0.4146 1.5288 3.8253 C 0 0 0 0 0 0 0.3632 1.4598 2.5230 C 0 0 0 0 0 0 0.1061 1.3014 0.0730 C 0 0 0 0 0 0 -0.8091 1.5891 -1.1301 C 0 0 0 0 0 0 -1.1755 3.0102 -1.1435 N 0 0 0 0 0 0 -1.8920 3.4098 0.0736 C 0 0 0 0 0 0 -1.0089 3.1476 1.3097 C 0 0 0 0 0 0 -0.7111 3.8582 -2.0946 C 0 0 0 0 0 0 0.0083 3.4639 -3.0082 O 0 0 0 0 0 0 -1.0646 5.3451 -2.0107 C 0 0 0 0 0 0 -0.4556 6.2008 -3.1451 C 0 0 0 0 0 0 -0.6253 7.7013 -2.8976 C 0 0 0 0 0 0 -1.0036 8.0817 -1.7906 O 0 0 0 0 0 0 -0.3449 8.4987 -3.9438 N 0 0 0 0 0 0 -0.3823 9.9144 -4.0331 C 0 0 0 0 0 0 -0.1115 10.4388 -5.3266 C 0 0 0 0 0 0 -0.1140 11.8339 -5.5461 C 0 0 0 0 0 0 -0.3918 12.6232 -4.4263 C 0 0 0 0 0 0 -0.6434 12.0514 -3.1979 C 0 0 0 0 0 0 -0.6422 10.7278 -2.9771 N 0 0 0 0 0 0 -0.8738 13.1200 -2.3328 N 0 0 0 0 0 0 -1.0882 13.0132 -1.3564 H 0 0 0 0 0 0 -0.7714 14.2862 -2.9857 C 0 0 0 0 0 0 -0.9174 15.4016 -2.5053 O 0 0 0 0 0 0 -0.4780 14.0083 -4.2644 N 0 0 0 0 0 0 -0.3424 14.6940 -4.9908 H 0 0 0 0 0 0 -2.5871 1.7250 7.3870 F 0 0 0 0 0 0 0.3033 3.5096 4.3813 H 0 0 0 0 0 0 -0.9974 3.6081 6.4880 H 0 0 0 0 0 0 -2.5886 -0.3099 5.7347 H 0 0 0 0 0 0 -1.3034 -0.4513 3.6219 H 0 0 0 0 0 0 0.7893 0.4577 2.4419 H 0 0 0 0 0 0 1.2084 2.1510 2.5462 H 0 0 0 0 0 0 0.3274 0.2332 0.1124 H 0 0 0 0 0 0 1.0608 1.8129 -0.0689 H 0 0 0 0 0 0 -0.3164 1.2679 -2.0508 H 0 0 0 0 0 0 -1.7199 0.9906 -1.0730 H 0 0 0 0 0 0 -2.2195 4.4496 0.0720 H 0 0 0 0 0 0 -2.8135 2.8285 0.1386 H 0 0 0 0 0 0 -0.1604 3.8350 1.3017 H 0 0 0 0 0 0 -1.5849 3.3754 2.2080 H 0 0 0 0 0 0 -2.1491 5.4615 -2.0166 H 0 0 0 0 0 0 -0.6998 5.7124 -1.0506 H 0 0 0 0 0 0 0.6129 6.0005 -3.2390 H 0 0 0 0 0 0 -0.9158 5.9329 -4.0971 H 0 0 0 0 0 0 -0.0686 8.0275 -4.7878 H 0 0 0 0 0 0 0.0969 9.7867 -6.1617 H 0 0 0 0 0 0 0.0862 12.2628 -6.5170 H 0 0 0 0 0 0 -0.5099 1.7422 1.3546 N 0 3 0 0 0 0 -1.3275 1.1629 1.4873 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 32 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 37 1 0 0 0 7 38 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 54 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 12 54 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 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 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 30 1 0 0 0 23 24 2 0 0 0 24 25 1 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 28 30 1 0 0 0 30 31 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03890266 > -7.28234 > 0.000107008 > 1 > ZINC03890266-518 $$$$ ZINC03890763 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.0321 0.0766 0.9916 C 0 0 0 0 0 0 1.4009 1.8983 0.1943 C 0 0 0 0 0 0 -0.5304 1.1939 -1.1667 C 0 0 0 0 0 0 -2.0638 1.0605 -1.1709 C 0 0 0 0 0 0 -2.6568 1.0252 -2.5939 C 0 0 0 0 0 0 -4.1196 0.9560 -2.5774 N 0 0 0 0 0 0 -4.8338 -0.2945 -2.8507 C 0 0 2 0 0 0 -4.6172 -0.6333 -3.8653 H 0 0 0 0 0 0 -6.2596 0.2052 -2.7986 C 0 0 0 0 0 0 -6.2944 1.5037 -2.4670 C 0 0 0 0 0 0 -4.9466 1.9852 -2.3079 C 0 0 0 0 0 0 -4.5986 3.1195 -1.9869 O 0 0 0 0 0 0 -7.3575 2.3000 -2.2808 O 0 0 0 0 0 0 -7.3987 -0.6901 -3.1206 C 0 0 0 0 0 0 -7.3772 -1.8804 -2.8127 O 0 0 0 0 0 0 -8.5805 -0.1481 -3.7924 C 0 0 0 0 0 0 -9.8986 -0.4746 -3.5999 C 0 0 0 0 0 0 -10.7788 0.2296 -4.4746 C 0 0 0 0 0 0 -10.1171 1.0674 -5.3352 C 0 0 0 0 0 0 -8.3910 1.0023 -5.0966 S 0 0 0 0 0 0 -4.4854 -1.3760 -1.8305 C 0 0 0 0 0 0 -4.7760 -1.1999 -0.4591 C 0 0 0 0 0 0 -4.4142 -2.1871 0.4767 C 0 0 0 0 0 0 -3.7544 -3.3622 0.0537 C 0 0 0 0 0 0 -3.4973 -3.5517 -1.3177 C 0 0 0 0 0 0 -3.8526 -2.5628 -2.2548 C 0 0 0 0 0 0 -3.3791 -4.3491 0.9339 O 0 0 0 0 0 0 -2.5888 -3.9330 2.0471 C 0 0 0 0 0 0 -1.1284 -3.8051 1.6039 C 0 0 0 0 0 0 -0.4834 -2.7797 1.8060 O 0 0 0 0 0 0 -0.6007 -4.8445 0.9681 N 0 0 0 0 0 0 0.3792 0.2149 1.9927 H 0 0 0 0 0 0 -1.0578 -0.2698 1.1197 H 0 0 0 0 0 0 0.5352 -0.7201 0.5072 H 0 0 0 0 0 0 2.0985 1.2366 -0.3226 H 0 0 0 0 0 0 1.4228 2.8690 -0.3038 H 0 0 0 0 0 0 1.7699 2.0480 1.2105 H 0 0 0 0 0 0 -0.2682 2.0792 -1.7497 H 0 0 0 0 0 0 -0.0710 0.3442 -1.6760 H 0 0 0 0 0 0 -2.3617 0.1517 -0.6493 H 0 0 0 0 0 0 -2.5027 1.8936 -0.6192 H 0 0 0 0 0 0 -2.3587 1.9148 -3.1525 H 0 0 0 0 0 0 -2.2644 0.1697 -3.1460 H 0 0 0 0 0 0 -7.0202 3.1639 -2.0780 H 0 0 0 0 0 0 -10.2523 -1.1882 -2.8690 H 0 0 0 0 0 0 -11.8508 0.0921 -4.4457 H 0 0 0 0 0 0 -10.5360 1.7081 -6.0992 H 0 0 0 0 0 0 -5.2878 -0.3125 -0.1160 H 0 0 0 0 0 0 -4.6705 -2.0448 1.5161 H 0 0 0 0 0 0 -3.0218 -4.4622 -1.6525 H 0 0 0 0 0 0 -3.6444 -2.7291 -3.3020 H 0 0 0 0 0 0 -2.9305 -3.0049 2.5048 H 0 0 0 0 0 0 -2.6523 -4.6982 2.8213 H 0 0 0 0 0 0 -1.1871 -5.6475 0.7893 H 0 0 0 0 0 0 0.3629 -4.8233 0.6790 H 0 0 0 0 0 0 0.0304 1.3321 0.2044 N 0 3 0 0 0 0 -0.5478 2.0066 0.6887 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 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 56 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 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 44 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 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 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 27 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 > ZINC03890763 > 7_S_6_9_21_8 > 34.1717 > 0.000113264 > 1 > 7_S_6_9_21_8 > 7_S_6_9_21_8 > ZINC03890763-519 $$$$ ZINC03890764 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.6216 -3.4764 -2.8284 C 0 0 0 0 0 0 -4.0909 -1.1892 -3.5408 C 0 0 0 0 0 0 -2.8963 -2.2044 -1.6132 C 0 0 0 0 0 0 -1.5233 -1.5185 -1.7525 C 0 0 0 0 0 0 -0.8538 -1.2807 -0.3845 C 0 0 0 0 0 0 0.4147 -0.5545 -0.4953 N 0 0 0 0 0 0 1.6873 -1.1645 -0.0939 C 0 0 1 0 0 0 1.9260 -1.9890 -0.7674 H 0 0 0 0 0 0 2.6282 -0.0136 -0.3724 C 0 0 0 0 0 0 1.9433 1.0702 -0.7653 C 0 0 0 0 0 0 0.5423 0.7455 -0.8289 C 0 0 0 0 0 0 -0.3755 1.4943 -1.1585 O 0 0 0 0 0 0 2.3969 2.2963 -1.0652 O 0 0 0 0 0 0 4.0999 -0.1768 -0.2458 C 0 0 0 0 0 0 4.5876 -0.9702 0.5567 O 0 0 0 0 0 0 4.9951 0.6213 -1.0835 C 0 0 0 0 0 0 6.1664 1.2429 -0.7343 C 0 0 0 0 0 0 6.8005 1.8906 -1.8363 C 0 0 0 0 0 0 6.1147 1.7335 -3.0135 C 0 0 0 0 0 0 4.6749 0.7738 -2.7963 S 0 0 0 0 0 0 1.6783 -1.6439 1.3576 C 0 0 0 0 0 0 1.1298 -0.8485 2.3883 C 0 0 0 0 0 0 1.1188 -1.3105 3.7184 C 0 0 0 0 0 0 1.6625 -2.5777 4.0429 C 0 0 0 0 0 0 2.2192 -3.3596 3.0124 C 0 0 0 0 0 0 2.2285 -2.9008 1.6816 C 0 0 0 0 0 0 1.6922 -3.1072 5.3138 O 0 0 0 0 0 0 1.0561 -2.3741 6.3606 C 0 0 0 0 0 0 1.1519 -3.1656 7.6659 C 0 0 0 0 0 0 0.4786 -2.8582 8.6413 O 0 0 0 0 0 0 1.9912 -4.1939 7.7017 N 0 0 0 0 0 0 -5.4233 -3.1714 -2.1530 H 0 0 0 0 0 0 -5.0634 -3.6758 -3.8063 H 0 0 0 0 0 0 -4.2121 -4.4192 -2.4614 H 0 0 0 0 0 0 -3.2970 -0.4684 -3.7380 H 0 0 0 0 0 0 -4.5679 -1.4017 -4.4991 H 0 0 0 0 0 0 -4.8313 -0.7065 -2.9002 H 0 0 0 0 0 0 -2.7436 -3.1623 -1.1114 H 0 0 0 0 0 0 -3.5490 -1.6211 -0.9601 H 0 0 0 0 0 0 -1.6353 -0.5592 -2.2576 H 0 0 0 0 0 0 -0.8612 -2.1218 -2.3758 H 0 0 0 0 0 0 -0.6870 -2.2343 0.1190 H 0 0 0 0 0 0 -1.5154 -0.7056 0.2665 H 0 0 0 0 0 0 1.6377 2.8265 -1.2734 H 0 0 0 0 0 0 6.5816 1.2519 0.2638 H 0 0 0 0 0 0 7.7285 2.4346 -1.7274 H 0 0 0 0 0 0 6.3739 2.1127 -3.9925 H 0 0 0 0 0 0 0.7189 0.1270 2.1734 H 0 0 0 0 0 0 0.6944 -0.6673 4.4744 H 0 0 0 0 0 0 2.6513 -4.3212 3.2482 H 0 0 0 0 0 0 2.6782 -3.5168 0.9163 H 0 0 0 0 0 0 1.5401 -1.4073 6.5065 H 0 0 0 0 0 0 0.0026 -2.2055 6.1315 H 0 0 0 0 0 0 2.5136 -4.4085 6.8657 H 0 0 0 0 0 0 2.0796 -4.7264 8.5514 H 0 0 0 0 0 0 -3.5694 -2.4344 -2.9206 N 0 3 0 0 0 0 -2.8680 -2.8039 -3.5494 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 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 56 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 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 44 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 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 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 27 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 > ZINC03890764 > 7_R_6_9_21_8 > 43.1398 > 0.000117755 > 1 > 7_R_6_9_21_8 > 7_R_6_9_21_8 > ZINC03890764-520 $$$$ ZINC03891130 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 9.2580 -4.0555 3.2548 C 0 0 0 0 0 0 8.2824 -3.8326 2.0904 C 0 0 0 0 0 0 8.9129 -4.2158 0.7408 C 0 0 0 0 0 0 7.9460 -3.9506 -0.4264 C 0 0 0 0 0 0 6.8500 -2.1451 0.8375 C 0 0 0 0 0 0 7.7926 -2.3759 2.0317 C 0 0 0 0 0 0 6.6909 -2.2136 -1.6510 C 0 0 0 0 0 0 6.4820 -0.7364 -1.8711 C 0 0 0 0 0 0 5.4034 0.0732 -1.6181 C 0 0 0 0 0 0 5.7083 1.3651 -2.0438 N 0 0 0 0 0 0 6.9073 1.3881 -2.5286 N 0 0 0 0 0 0 7.4114 0.1333 -2.4373 N 0 0 0 0 0 0 8.7408 -0.1431 -2.8474 C 0 0 0 0 0 0 9.4705 0.5707 -3.8520 C 0 0 0 0 0 0 10.6649 0.0588 -3.9811 N 0 0 0 0 0 0 10.7124 -0.9926 -3.0522 O 0 0 0 0 0 0 9.4967 -1.0981 -2.3582 N 0 0 0 0 0 0 9.0558 1.6458 -4.6488 N 0 0 0 0 0 0 4.1243 -0.3243 -0.9618 C 0 0 0 0 0 0 4.0159 -1.4052 -0.3813 O 0 0 0 0 0 0 3.1479 0.5831 -1.0712 N 0 0 0 0 0 0 1.9040 0.4271 -0.5575 N 0 0 0 0 0 0 1.0740 1.3899 -0.7349 C 0 0 0 0 0 0 -0.2856 1.3512 -0.2522 C 0 0 0 0 0 0 -1.1369 2.3937 -0.3641 C 0 0 0 0 0 0 -0.8684 3.7440 -0.8860 C 0 0 0 0 0 0 0.1918 4.5325 -0.3856 C 0 0 0 0 0 0 0.4250 5.8231 -0.8996 C 0 0 0 0 0 0 -0.4039 6.3366 -1.9151 C 0 0 0 0 0 0 -1.4694 5.5608 -2.4100 C 0 0 0 0 0 0 -1.7021 4.2712 -1.8935 C 0 0 0 0 0 0 10.1546 -3.4416 3.1573 H 0 0 0 0 0 0 8.7947 -3.8107 4.2118 H 0 0 0 0 0 0 9.5775 -5.0973 3.3102 H 0 0 0 0 0 0 7.4179 -4.4780 2.2611 H 0 0 0 0 0 0 9.1934 -5.2710 0.7500 H 0 0 0 0 0 0 9.8405 -3.6601 0.5896 H 0 0 0 0 0 0 7.0779 -4.6088 -0.3503 H 0 0 0 0 0 0 8.4470 -4.1979 -1.3642 H 0 0 0 0 0 0 6.5625 -1.0933 0.8199 H 0 0 0 0 0 0 5.9304 -2.7183 0.9728 H 0 0 0 0 0 0 7.2732 -2.1230 2.9584 H 0 0 0 0 0 0 8.6447 -1.6965 1.9702 H 0 0 0 0 0 0 5.7370 -2.7400 -1.5986 H 0 0 0 0 0 0 7.1825 -2.6264 -2.5335 H 0 0 0 0 0 0 8.1611 2.1023 -4.5429 H 0 0 0 0 0 0 9.7023 2.0647 -5.3041 H 0 0 0 0 0 0 3.3441 1.4480 -1.5585 H 0 0 0 0 0 0 1.3502 2.2937 -1.2799 H 0 0 0 0 0 0 -0.6347 0.4331 0.1985 H 0 0 0 0 0 0 -2.1446 2.2471 0.0002 H 0 0 0 0 0 0 0.8190 4.1569 0.4095 H 0 0 0 0 0 0 1.2322 6.4250 -0.5078 H 0 0 0 0 0 0 -0.2305 7.3290 -2.3068 H 0 0 0 0 0 0 -2.1126 5.9569 -3.1829 H 0 0 0 0 0 0 -2.5245 3.6846 -2.2778 H 0 0 0 0 0 0 7.5017 -2.5314 -0.4448 N 0 3 0 0 0 0 8.3477 -1.9825 -0.5228 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 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 38 1 0 0 0 4 39 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 57 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 57 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 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 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 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 > ZINC03891130 > 51.2461 > 5.62011e-05 > 1 > ZINC03891130-521 $$$$ ZINC03891131 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.2329 10.8093 -5.0205 C 0 0 0 0 0 0 -2.0669 10.0581 -3.6918 C 0 0 0 0 0 0 -1.3907 10.9355 -2.6248 C 0 0 0 0 0 0 -1.1888 10.1641 -1.3087 C 0 0 0 0 0 0 -1.0604 8.0311 -2.5308 C 0 0 0 0 0 0 -1.2633 8.7591 -3.8712 C 0 0 0 0 0 0 -0.0662 8.2364 -0.2525 C 0 0 0 0 0 0 0.9752 7.1563 -0.4005 C 0 0 0 0 0 0 0.8614 5.7900 -0.4552 C 0 0 0 0 0 0 2.1392 5.2423 -0.5601 N 0 0 0 0 0 0 3.0161 6.1926 -0.5822 N 0 0 0 0 0 0 2.3490 7.3689 -0.4920 N 0 0 0 0 0 0 3.0482 8.6018 -0.5431 C 0 0 0 0 0 0 4.4026 8.8117 -0.1272 C 0 0 0 0 0 0 4.7346 10.0614 -0.3099 N 0 0 0 0 0 0 3.5892 10.6667 -0.8507 O 0 0 0 0 0 0 2.5496 9.7329 -0.9846 N 0 0 0 0 0 0 5.3084 7.8974 0.4262 N 0 0 0 0 0 0 -0.4030 4.9982 -0.4466 C 0 0 0 0 0 0 -1.4980 5.5410 -0.6016 O 0 0 0 0 0 0 -0.2232 3.6873 -0.2586 N 0 0 0 0 0 0 -1.2226 2.7714 -0.2057 N 0 0 0 0 0 0 -0.9169 1.5314 -0.0404 C 0 0 0 0 0 0 0.4168 0.9738 0.0922 C 0 0 0 0 0 0 0.5608 -0.3536 0.2775 C 0 0 0 0 0 0 1.8368 -1.0764 0.4264 C 0 0 0 0 0 0 3.0938 -0.4302 0.3576 C 0 0 0 0 0 0 4.2864 -1.1648 0.5091 C 0 0 0 0 0 0 4.2374 -2.5532 0.7319 C 0 0 0 0 0 0 2.9931 -3.2057 0.8030 C 0 0 0 0 0 0 1.8018 -2.4700 0.6512 C 0 0 0 0 0 0 -1.2718 11.1073 -5.4419 H 0 0 0 0 0 0 -2.7402 10.1920 -5.7636 H 0 0 0 0 0 0 -2.8301 11.7134 -4.8927 H 0 0 0 0 0 0 -3.0666 9.7962 -3.3381 H 0 0 0 0 0 0 -1.9972 11.8239 -2.4379 H 0 0 0 0 0 0 -0.4300 11.3002 -2.9937 H 0 0 0 0 0 0 -2.1566 9.9188 -0.8664 H 0 0 0 0 0 0 -0.6716 10.8093 -0.5961 H 0 0 0 0 0 0 -0.4557 7.1409 -2.7070 H 0 0 0 0 0 0 -2.0218 7.6846 -2.1458 H 0 0 0 0 0 0 -1.7808 8.0976 -4.5690 H 0 0 0 0 0 0 -0.2954 8.9774 -4.3264 H 0 0 0 0 0 0 -0.9752 7.8435 0.2048 H 0 0 0 0 0 0 0.3025 8.9740 0.4623 H 0 0 0 0 0 0 5.1075 6.9134 0.5337 H 0 0 0 0 0 0 6.2499 8.1934 0.6473 H 0 0 0 0 0 0 0.7189 3.3332 -0.1580 H 0 0 0 0 0 0 -1.7165 0.7901 0.0093 H 0 0 0 0 0 0 1.2795 1.6160 0.0419 H 0 0 0 0 0 0 -0.3215 -0.9788 0.3250 H 0 0 0 0 0 0 3.1681 0.6316 0.1867 H 0 0 0 0 0 0 5.2416 -0.6631 0.4539 H 0 0 0 0 0 0 5.1520 -3.1173 0.8481 H 0 0 0 0 0 0 2.9518 -4.2718 0.9743 H 0 0 0 0 0 0 0.8561 -2.9892 0.7096 H 0 0 0 0 0 0 -0.4062 8.9189 -1.5299 N 0 3 0 0 0 0 0.4731 9.2178 -1.9307 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 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 38 1 0 0 0 4 39 1 0 0 0 4 57 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 57 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 7 57 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 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 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 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 > ZINC03891131 > 45.6171 > 0.000106154 > 1 > ZINC03891131-522 $$$$ ZINC03891138 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 5.1980 1.7446 0.6532 C 0 0 0 0 0 0 6.5491 1.1897 0.1882 C 0 0 0 0 0 0 6.5683 -0.3495 0.1574 C 0 0 0 0 0 0 8.3988 -1.9706 0.5833 C 0 0 0 0 0 0 8.9623 -1.4262 1.9099 C 0 0 0 0 0 0 9.5290 -2.5367 2.8023 C 0 0 0 0 0 0 7.9260 -1.2673 -1.7359 C 0 0 0 0 0 0 7.6387 -0.1350 -2.6910 C 0 0 0 0 0 0 6.5376 0.1501 -3.4607 C 0 0 0 0 0 0 6.7952 1.3115 -4.1884 N 0 0 0 0 0 0 7.9798 1.7455 -3.9070 N 0 0 0 0 0 0 8.5241 0.8958 -3.0030 N 0 0 0 0 0 0 9.8148 1.1443 -2.4695 C 0 0 0 0 0 0 10.8720 1.8453 -3.1346 C 0 0 0 0 0 0 11.9238 1.8993 -2.3625 N 0 0 0 0 0 0 11.5469 1.2311 -1.1870 O 0 0 0 0 0 0 10.2252 0.7679 -1.2808 N 0 0 0 0 0 0 10.8906 2.4030 -4.4196 N 0 0 0 0 0 0 5.2547 -0.6115 -3.5188 C 0 0 0 0 0 0 5.0139 -1.5264 -2.7313 O 0 0 0 0 0 0 4.4243 -0.2054 -4.4857 N 0 0 0 0 0 0 3.2068 -0.7502 -4.7227 N 0 0 0 0 0 0 2.5224 -0.2523 -5.6876 C 0 0 0 0 0 0 1.2164 -0.7432 -6.0569 C 0 0 0 0 0 0 0.4574 -0.1689 -7.0151 C 0 0 0 0 0 0 0.7278 1.0552 -7.7873 C 0 0 0 0 0 0 1.0303 2.2794 -7.1500 C 0 0 0 0 0 0 1.2814 3.4373 -7.9119 C 0 0 0 0 0 0 1.2268 3.3803 -9.3175 C 0 0 0 0 0 0 0.9144 2.1664 -9.9587 C 0 0 0 0 0 0 0.6619 1.0101 -9.1949 C 0 0 0 0 0 0 5.2080 2.8355 0.6674 H 0 0 0 0 0 0 4.3888 1.4350 -0.0102 H 0 0 0 0 0 0 4.9500 1.4082 1.6609 H 0 0 0 0 0 0 7.3296 1.5599 0.8551 H 0 0 0 0 0 0 6.7645 1.6032 -0.7967 H 0 0 0 0 0 0 5.7601 -0.7330 -0.4640 H 0 0 0 0 0 0 6.3339 -0.7062 1.1615 H 0 0 0 0 0 0 7.6155 -2.7100 0.7638 H 0 0 0 0 0 0 9.2066 -2.5046 0.0793 H 0 0 0 0 0 0 9.7543 -0.7022 1.7094 H 0 0 0 0 0 0 8.1954 -0.8921 2.4722 H 0 0 0 0 0 0 8.7639 -3.2671 3.0696 H 0 0 0 0 0 0 10.3443 -3.0709 2.3123 H 0 0 0 0 0 0 9.9240 -2.1250 3.7325 H 0 0 0 0 0 0 7.2530 -2.1079 -1.9057 H 0 0 0 0 0 0 8.9166 -1.6591 -1.9734 H 0 0 0 0 0 0 10.0848 2.4224 -5.0284 H 0 0 0 0 0 0 11.7143 2.8917 -4.7445 H 0 0 0 0 0 0 4.7144 0.5611 -5.0793 H 0 0 0 0 0 0 2.9020 0.5685 -6.2977 H 0 0 0 0 0 0 0.8478 -1.6246 -5.5518 H 0 0 0 0 0 0 -0.4916 -0.6376 -7.2375 H 0 0 0 0 0 0 1.0519 2.3389 -6.0716 H 0 0 0 0 0 0 1.5045 4.3727 -7.4193 H 0 0 0 0 0 0 1.4133 4.2688 -9.9041 H 0 0 0 0 0 0 0.8629 2.1227 -11.0372 H 0 0 0 0 0 0 0.4199 0.0837 -9.6963 H 0 0 0 0 0 0 7.8848 -0.8849 -0.2945 N 0 3 0 0 0 0 8.5578 -0.1356 -0.1950 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 37 1 0 0 0 3 38 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 43 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 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 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 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 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 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03891138 > 49.4558 > 6.06591e-05 > 1 > ZINC03891138-523 $$$$ ZINC03891139 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.5585 6.2141 -3.9937 C 0 0 0 0 0 0 0.1151 7.2692 -3.1091 C 0 0 0 0 0 0 -0.9029 8.0679 -2.2750 C 0 0 0 0 0 0 -0.8885 10.4291 -1.5094 C 0 0 0 0 0 0 -0.5345 11.1536 -2.8222 C 0 0 0 0 0 0 -1.1659 12.5484 -2.9073 C 0 0 0 0 0 0 -0.0466 8.6658 0.0003 C 0 0 0 0 0 0 0.8074 7.4334 0.1670 C 0 0 0 0 0 0 0.4850 6.1388 0.4928 C 0 0 0 0 0 0 1.6598 5.3883 0.5366 N 0 0 0 0 0 0 2.6691 6.1461 0.2582 N 0 0 0 0 0 0 2.1941 7.3937 0.0283 N 0 0 0 0 0 0 3.0752 8.4396 -0.3486 C 0 0 0 0 0 0 4.4588 8.5348 0.0094 C 0 0 0 0 0 0 4.9767 9.6184 -0.5035 N 0 0 0 0 0 0 3.9234 10.2301 -1.2012 O 0 0 0 0 0 0 2.7464 9.4740 -1.0868 N 0 0 0 0 0 0 5.2276 7.6719 0.8010 N 0 0 0 0 0 0 -0.8783 5.5820 0.7412 C 0 0 0 0 0 0 -1.8943 6.2460 0.5349 O 0 0 0 0 0 0 -0.8747 4.3244 1.1938 N 0 0 0 0 0 0 -1.9870 3.6067 1.4910 N 0 0 0 0 0 0 -1.8488 2.3954 1.9057 C 0 0 0 0 0 0 -0.6017 1.6764 2.0928 C 0 0 0 0 0 0 -0.6339 0.4072 2.5457 C 0 0 0 0 0 0 0.5341 -0.4590 2.7870 C 0 0 0 0 0 0 1.8623 -0.0366 2.5426 C 0 0 0 0 0 0 2.9464 -0.9016 2.7907 C 0 0 0 0 0 0 2.7165 -2.1982 3.2863 C 0 0 0 0 0 0 1.4001 -2.6283 3.5334 C 0 0 0 0 0 0 0.3174 -1.7625 3.2847 C 0 0 0 0 0 0 -1.1125 5.4872 -3.3975 H 0 0 0 0 0 0 -1.2558 6.6666 -4.7001 H 0 0 0 0 0 0 0.1816 5.6619 -4.5749 H 0 0 0 0 0 0 0.6903 7.9452 -3.7441 H 0 0 0 0 0 0 0.8355 6.7633 -2.4668 H 0 0 0 0 0 0 -1.5196 7.3989 -1.6759 H 0 0 0 0 0 0 -1.6032 8.5404 -2.9655 H 0 0 0 0 0 0 -1.9703 10.3323 -1.3940 H 0 0 0 0 0 0 -0.5532 11.0620 -0.6855 H 0 0 0 0 0 0 0.5486 11.2557 -2.9115 H 0 0 0 0 0 0 -0.8595 10.5765 -3.6888 H 0 0 0 0 0 0 -2.2551 12.4995 -2.8668 H 0 0 0 0 0 0 -0.8298 13.1932 -2.0940 H 0 0 0 0 0 0 -0.8975 13.0406 -3.8435 H 0 0 0 0 0 0 -1.0186 8.5405 0.4776 H 0 0 0 0 0 0 0.4276 9.4768 0.5558 H 0 0 0 0 0 0 4.8767 6.8023 1.1764 H 0 0 0 0 0 0 6.2099 7.8636 0.9472 H 0 0 0 0 0 0 0.0126 3.8563 1.3232 H 0 0 0 0 0 0 -2.7392 1.8143 2.1518 H 0 0 0 0 0 0 0.3372 2.1544 1.8707 H 0 0 0 0 0 0 -1.5900 -0.0517 2.7623 H 0 0 0 0 0 0 2.0745 0.9496 2.1624 H 0 0 0 0 0 0 3.9571 -0.5706 2.6006 H 0 0 0 0 0 0 3.5478 -2.8621 3.4769 H 0 0 0 0 0 0 1.2199 -3.6233 3.9142 H 0 0 0 0 0 0 -0.6862 -2.1112 3.4813 H 0 0 0 0 0 0 -0.2425 9.0923 -1.4157 N 0 3 0 0 0 0 0.6889 9.2317 -1.7862 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 37 1 0 0 0 3 38 1 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 43 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 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 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 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 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 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03891139 > 43.7905 > 7.49043e-05 > 1 > ZINC03891139-524 $$$$ ZINC03891147 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6573 5.8221 0.6206 C 0 0 0 0 0 0 -6.8151 5.1766 1.3994 C 0 0 0 0 0 0 -7.2391 3.5101 3.1861 C 0 0 0 0 0 0 -6.6896 4.2158 4.4362 C 0 0 0 0 0 0 -6.4796 2.7643 0.9347 C 0 0 0 0 0 0 -5.8543 1.4716 1.4008 C 0 0 0 0 0 0 -4.5739 1.1967 1.8090 C 0 0 0 0 0 0 -4.4762 -0.1625 2.0924 N 0 0 0 0 0 0 -5.6236 -0.7261 1.8959 N 0 0 0 0 0 0 -6.4888 0.2328 1.4831 N 0 0 0 0 0 0 -7.8480 -0.0945 1.2467 C 0 0 0 0 0 0 -8.3130 -1.3367 0.7087 C 0 0 0 0 0 0 -9.6150 -1.3218 0.6122 N 0 0 0 0 0 0 -9.9987 -0.0621 1.0990 O 0 0 0 0 0 0 -8.8747 0.6848 1.4873 N 0 0 0 0 0 0 -7.5685 -2.4470 0.2881 N 0 0 0 0 0 0 -3.4734 2.1867 1.9861 C 0 0 0 0 0 0 -3.7032 3.4009 2.0103 O 0 0 0 0 0 0 -2.2523 1.6595 2.1073 N 0 0 0 0 0 0 -1.1257 2.4589 2.2794 N 0 0 0 0 0 0 0.0929 1.9285 2.6607 C 0 0 0 0 0 0 1.2047 2.6355 2.9208 C 0 0 0 0 0 0 1.3344 4.1446 2.8346 C 0 0 0 0 0 0 2.3287 4.7110 3.8294 C 0 0 0 0 0 0 2.0763 4.6078 5.2140 C 0 0 0 0 0 0 2.9960 5.1325 6.1427 C 0 0 0 0 0 0 4.1712 5.7631 5.6911 C 0 0 0 0 0 0 4.4265 5.8682 4.3103 C 0 0 0 0 0 0 3.5076 5.3435 3.3806 C 0 0 0 0 0 0 -4.7670 5.9318 1.2420 H 0 0 0 0 0 0 -5.3773 5.2567 -0.2681 H 0 0 0 0 0 0 -5.9359 6.8218 0.2830 H 0 0 0 0 0 0 -7.7030 5.0958 0.7694 H 0 0 0 0 0 0 -7.0854 5.8624 2.2031 H 0 0 0 0 0 0 -8.2938 3.7505 3.0379 H 0 0 0 0 0 0 -7.2077 2.4387 3.3865 H 0 0 0 0 0 0 -7.2494 3.9124 5.3224 H 0 0 0 0 0 0 -5.6441 3.9591 4.6143 H 0 0 0 0 0 0 -6.7615 5.3018 4.3741 H 0 0 0 0 0 0 -5.9210 3.0950 0.0589 H 0 0 0 0 0 0 -7.4980 2.6225 0.5768 H 0 0 0 0 0 0 -6.5765 -2.5365 0.4548 H 0 0 0 0 0 0 -8.0516 -3.2825 -0.0139 H 0 0 0 0 0 0 -2.1093 0.6568 2.0989 H 0 0 0 0 0 0 -1.2641 3.4624 2.2305 H 0 0 0 0 0 0 0.1069 0.8494 2.7398 H 0 0 0 0 0 0 2.1069 2.1064 3.1984 H 0 0 0 0 0 0 1.6533 4.3981 1.8229 H 0 0 0 0 0 0 0.3690 4.6259 2.9895 H 0 0 0 0 0 0 1.1785 4.1226 5.5684 H 0 0 0 0 0 0 2.8022 5.0502 7.2025 H 0 0 0 0 0 0 4.8779 6.1646 6.4032 H 0 0 0 0 0 0 5.3295 6.3507 3.9643 H 0 0 0 0 0 0 3.7171 5.4289 2.3240 H 0 0 0 0 0 0 -6.4582 3.8441 1.9615 N 0 3 0 0 0 0 -5.4809 3.9092 2.2421 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 33 1 0 0 0 2 34 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 55 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 5 41 1 0 0 0 5 55 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 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 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 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03891147 > 49.8815 > 0.000112567 > 1 > ZINC03891147-525 $$$$ ZINC03919661 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.1868 0.9278 -0.7167 C 0 0 0 0 0 0 -1.2158 1.3502 0.2310 N 0 0 0 0 0 0 -1.0459 2.5153 0.9124 C 0 0 0 0 0 0 0.2634 2.9183 1.2798 C 0 0 0 0 0 0 0.4966 4.1362 1.9426 C 0 0 0 0 0 0 -0.5792 4.9812 2.2552 C 0 0 0 0 0 0 -1.8856 4.5991 1.9076 C 0 0 0 0 0 0 -2.1309 3.3799 1.2362 C 0 0 0 0 0 0 -3.5817 3.0145 0.9513 C 0 0 2 0 0 0 -4.2079 3.8932 1.1182 H 0 0 0 0 0 0 -4.0054 1.9555 1.9500 C 0 0 0 0 0 0 -4.8821 2.3000 3.0040 C 0 0 0 0 0 0 -5.2189 1.3527 3.9909 C 0 0 0 0 0 0 -4.6747 0.0557 3.9398 C 0 0 0 0 0 0 -3.7976 -0.2957 2.8957 C 0 0 0 0 0 0 -3.4635 0.6491 1.9038 C 0 0 0 0 0 0 -2.3970 0.1038 0.5586 S 0 0 0 0 0 0 -3.1880 0.0027 -0.6808 O 0 0 0 0 0 0 -1.6047 -1.0488 1.0057 O 0 0 0 0 0 0 -3.8115 2.6012 -0.3877 O 0 0 0 0 0 0 -3.6935 3.6069 -1.3802 C 0 0 0 0 0 0 -3.2081 2.9026 -2.6587 C 0 0 0 0 0 0 -5.2758 1.5786 -3.1123 C 0 0 0 0 0 0 -5.8533 0.1542 -3.1517 C 0 0 0 0 0 0 -5.1219 -0.7112 -4.1880 C 0 0 0 0 0 0 -3.6073 -0.7170 -3.9111 C 0 0 2 0 0 0 -3.4221 -1.2088 -2.9552 H 0 0 0 0 0 0 -3.0753 0.7349 -3.8403 C 0 0 0 0 0 0 -2.8703 -1.5006 -5.0029 C 0 0 0 0 0 0 -2.5787 -0.9585 -6.0597 O 0 0 0 0 0 0 -2.5474 -2.7662 -4.7682 N 0 0 0 0 0 0 -0.6032 0.2540 -1.4659 H 0 0 0 0 0 0 0.6005 0.3785 -0.1979 H 0 0 0 0 0 0 0.2608 1.7715 -1.2432 H 0 0 0 0 0 0 1.1182 2.2912 1.0724 H 0 0 0 0 0 0 1.5034 4.4180 2.2184 H 0 0 0 0 0 0 -0.4021 5.9138 2.7737 H 0 0 0 0 0 0 -2.7042 5.2509 2.1775 H 0 0 0 0 0 0 -5.2920 3.2975 3.0741 H 0 0 0 0 0 0 -5.8878 1.6236 4.7967 H 0 0 0 0 0 0 -4.9293 -0.6695 4.7007 H 0 0 0 0 0 0 -3.3832 -1.2931 2.8486 H 0 0 0 0 0 0 -4.6636 4.0840 -1.5243 H 0 0 0 0 0 0 -2.9868 4.3921 -1.1058 H 0 0 0 0 0 0 -3.3732 3.5305 -3.5357 H 0 0 0 0 0 0 -2.1278 2.7786 -2.5659 H 0 0 0 0 0 0 -5.7975 2.1432 -2.3391 H 0 0 0 0 0 0 -5.4675 2.0865 -4.0595 H 0 0 0 0 0 0 -6.9186 0.1901 -3.3859 H 0 0 0 0 0 0 -5.7740 -0.3059 -2.1648 H 0 0 0 0 0 0 -5.3192 -0.3324 -5.1933 H 0 0 0 0 0 0 -5.5141 -1.7296 -4.1649 H 0 0 0 0 0 0 -3.1472 1.2193 -4.8168 H 0 0 0 0 0 0 -2.0149 0.7096 -3.5836 H 0 0 0 0 0 0 -2.7903 -3.2319 -3.9077 H 0 0 0 0 0 0 -2.0692 -3.2688 -5.5029 H 0 0 0 0 0 0 -3.8135 1.5544 -2.8421 N 0 3 1 0 0 0 -3.6881 1.0765 -1.9448 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 17 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 37 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 9 11 1 0 0 0 9 20 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 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 57 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 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03919661 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 57_S_22_28_23_58 > 11.0636 > 8.49674e-05 > 1 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 57_S_22_28_23_58 > 9_R_20_11_8_10 > 26_R_29_28_25_27 > 57_S_22_28_23_58 > ZINC03919661-526 $$$$ ZINC03923763 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9947 1.8681 -12.0766 C 0 0 0 0 0 0 0.0431 2.4505 -11.3202 C 0 0 0 0 0 0 1.1772 1.6870 -10.9762 C 0 0 0 0 0 0 1.2645 0.3436 -11.3925 C 0 0 0 0 0 0 0.2319 -0.2412 -12.1509 C 0 0 0 0 0 0 -0.9013 0.5242 -12.4932 C 0 0 0 0 0 0 2.6937 -0.6434 -10.9527 S 0 0 0 0 0 0 3.6645 0.1740 -10.2098 O 0 0 0 0 0 0 3.0946 -1.4608 -12.1051 O 0 0 0 0 0 0 2.0725 -1.7845 -9.8173 N 0 0 0 0 0 0 1.4734 -1.5969 -8.6276 C 0 0 0 0 0 0 0.8718 -2.7024 -7.9908 C 0 0 0 0 0 0 0.2558 -2.5570 -6.7328 C 0 0 0 0 0 0 0.2370 -1.2996 -6.0941 C 0 0 0 0 0 0 0.8291 -0.1893 -6.7305 C 0 0 0 0 0 0 1.4456 -0.3385 -7.9869 C 0 0 0 0 0 0 -0.3926 -1.1435 -4.7252 C 0 0 0 0 0 0 0.6602 -1.2678 -3.6115 C 0 0 0 0 0 0 1.0206 -1.1467 -1.1455 C 0 0 0 0 0 0 0.3218 -0.6006 0.1084 C 0 0 1 0 0 0 -0.4008 -1.3273 0.4867 H 0 0 0 0 0 0 1.2957 -0.2136 1.2305 C 0 0 0 0 0 0 0.5042 0.0863 2.3675 O 0 0 0 0 0 0 1.1971 0.4629 3.4928 C 0 0 0 0 0 0 0.6676 0.7862 4.7113 C 0 0 0 0 0 0 1.7260 1.0969 5.5335 N 0 0 0 0 0 0 1.6549 1.3772 6.5048 H 0 0 0 0 0 0 2.9162 0.9924 4.9124 N 0 0 0 0 0 0 2.6079 0.6123 3.6854 C 0 0 0 0 0 0 -0.3628 0.5658 -0.3124 O 0 0 0 0 0 0 -1.8611 2.4563 -12.3461 H 0 0 0 0 0 0 -0.0275 3.4839 -11.0118 H 0 0 0 0 0 0 1.9830 2.1255 -10.4056 H 0 0 0 0 0 0 0.3215 -1.2696 -12.4696 H 0 0 0 0 0 0 -1.6945 0.0836 -13.0806 H 0 0 0 0 0 0 2.1474 -2.7312 -10.1519 H 0 0 0 0 0 0 0.8804 -3.6750 -8.4624 H 0 0 0 0 0 0 -0.1960 -3.4225 -6.2695 H 0 0 0 0 0 0 0.8268 0.7856 -6.2646 H 0 0 0 0 0 0 1.9098 0.5252 -8.4388 H 0 0 0 0 0 0 -1.1738 -1.8967 -4.6081 H 0 0 0 0 0 0 -0.8903 -0.1729 -4.6810 H 0 0 0 0 0 0 1.4319 -0.5087 -3.7548 H 0 0 0 0 0 0 1.1553 -2.2385 -3.6782 H 0 0 0 0 0 0 1.8781 -0.5146 -1.3860 H 0 0 0 0 0 0 1.3995 -2.1570 -0.9813 H 0 0 0 0 0 0 1.9564 -1.0525 1.4579 H 0 0 0 0 0 0 1.9167 0.6367 0.9405 H 0 0 0 0 0 0 -0.3559 0.8198 5.0567 H 0 0 0 0 0 0 3.4141 0.4591 2.9826 H 0 0 0 0 0 0 -0.6168 1.0385 0.4788 H 0 0 0 0 0 0 0.0622 -1.1135 -2.2692 N 0 3 0 0 0 0 -0.6614 -1.7989 -2.1134 H 0 0 0 0 0 0 -0.3625 -0.1942 -2.1647 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 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 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 43 1 0 0 0 18 44 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 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 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 28 1 0 0 0 28 29 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03923763 > 20_S_30_22_19_21 > 10.301 > 6.84872e-05 > 1 > 20_S_30_22_19_21 > 20_S_30_22_19_21 > ZINC03923763-527 $$$$ ZINC03923948 3D Structure written by MMmdl. 71 71 0 0 1 0 999 V2000 6.4235 4.7594 -2.9953 C 0 0 0 0 0 0 5.6923 3.4089 -2.9447 C 0 0 0 0 0 0 5.4586 3.0007 -1.4819 C 0 0 0 0 0 0 4.3984 3.4744 -3.7903 C 0 0 0 0 0 0 3.6754 2.1231 -4.0524 C 0 0 2 0 0 0 4.4227 1.3331 -3.9601 H 0 0 0 0 0 0 3.1471 2.0386 -5.5297 C 0 0 2 0 0 0 4.0290 2.1813 -6.1568 H 0 0 0 0 0 0 2.1356 3.1467 -5.9332 C 0 0 0 0 0 0 1.9928 3.2850 -7.4383 C 0 0 0 0 0 0 0.9158 2.8857 -8.1381 C 0 0 0 0 0 0 0.7341 2.9943 -9.5956 C 0 0 0 0 0 0 1.6375 3.6997 -10.4253 C 0 0 0 0 0 0 1.4330 3.7595 -11.8178 C 0 0 0 0 0 0 0.3271 3.1114 -12.3979 C 0 0 0 0 0 0 -0.5748 2.4035 -11.5826 C 0 0 0 0 0 0 -0.3700 2.3453 -10.1904 C 0 0 0 0 0 0 2.5809 0.6472 -5.8901 C 0 0 0 0 0 0 1.6415 0.1772 -5.2396 O 0 0 0 0 0 0 3.1049 0.0257 -6.9566 N 0 0 0 0 0 0 2.2581 -0.9459 -7.5536 O 0 0 0 0 0 0 2.5931 1.8555 -2.9837 C 0 0 0 0 0 0 1.4983 2.4206 -3.0326 O 0 0 0 0 0 0 2.8342 0.9046 -2.0641 N 0 0 0 0 0 0 1.9488 0.6849 -0.9663 N 0 0 0 0 0 0 2.3441 1.3144 0.3000 C 0 0 0 0 0 0 2.9599 0.3067 1.2958 C 0 0 0 0 0 0 4.1948 -0.4188 0.7318 C 0 0 0 0 0 0 3.3042 0.9997 2.6223 C 0 0 0 0 0 0 0.7736 0.0236 -1.1253 C 0 0 0 0 0 0 -0.0643 -0.0239 -0.2317 O 0 0 0 0 0 0 0.4046 -0.6211 -2.4709 C 0 0 1 0 0 0 1.3152 -0.9072 -2.9950 H 0 0 0 0 0 0 -0.4334 -1.9027 -2.2988 C 0 0 0 0 0 0 -0.3656 0.0818 -4.2328 H 0 0 0 0 0 0 -1.2394 0.5450 -2.8678 H 0 0 0 0 0 0 5.8214 5.5576 -2.5589 H 0 0 0 0 0 0 7.3662 4.7221 -2.4475 H 0 0 0 0 0 0 6.6614 5.0481 -4.0199 H 0 0 0 0 0 0 6.3615 2.6739 -3.3955 H 0 0 0 0 0 0 4.7011 3.6262 -1.0079 H 0 0 0 0 0 0 5.1562 1.9606 -1.3944 H 0 0 0 0 0 0 6.3747 3.1022 -0.8979 H 0 0 0 0 0 0 4.6704 3.9154 -4.7503 H 0 0 0 0 0 0 3.7083 4.1948 -3.3452 H 0 0 0 0 0 0 1.1524 2.9467 -5.5062 H 0 0 0 0 0 0 2.4353 4.1201 -5.5454 H 0 0 0 0 0 0 2.8365 3.7320 -7.9428 H 0 0 0 0 0 0 0.0914 2.4421 -7.5986 H 0 0 0 0 0 0 2.4906 4.2161 -10.0138 H 0 0 0 0 0 0 2.1237 4.3072 -12.4431 H 0 0 0 0 0 0 0.1695 3.1595 -13.4662 H 0 0 0 0 0 0 -1.4252 1.9058 -12.0265 H 0 0 0 0 0 0 -1.0722 1.7947 -9.5817 H 0 0 0 0 0 0 3.6698 0.4905 -7.6563 H 0 0 0 0 0 0 2.8050 -1.3842 -8.1906 H 0 0 0 0 0 0 3.7201 0.4309 -1.9439 H 0 0 0 0 0 0 3.0483 2.1262 0.1134 H 0 0 0 0 0 0 1.4744 1.7949 0.7546 H 0 0 0 0 0 0 2.2054 -0.4500 1.5195 H 0 0 0 0 0 0 4.6105 -1.1057 1.4706 H 0 0 0 0 0 0 3.9516 -1.0134 -0.1481 H 0 0 0 0 0 0 4.9834 0.2848 0.4633 H 0 0 0 0 0 0 2.4244 1.4708 3.0629 H 0 0 0 0 0 0 3.6869 0.2865 3.3537 H 0 0 0 0 0 0 4.0617 1.7729 2.4879 H 0 0 0 0 0 0 0.0968 -2.6329 -1.6846 H 0 0 0 0 0 0 -1.3900 -1.7088 -1.8101 H 0 0 0 0 0 0 -0.6384 -2.3794 -3.2581 H 0 0 0 0 0 0 -0.3299 0.3746 -3.2663 N 0 3 0 0 0 0 0.2169 1.2372 -3.2300 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 33 1 0 0 0 32 34 1 0 0 0 32 70 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 34 69 1 0 0 0 35 70 1 0 0 0 36 70 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03923948 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_70_30_34_33 > -22.9408 > 0.000119659 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_70_30_34_33 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_70_30_34_33 > ZINC03923948-528 $$$$ ZINC03923949 3D Structure written by MMmdl. 69 69 0 0 1 0 999 V2000 -0.0653 0.8225 0.4429 C 0 0 0 0 0 0 0.5431 -0.5365 0.0538 C 0 0 0 0 0 0 0.9645 -1.2908 1.3255 C 0 0 0 0 0 0 1.7353 -0.4468 -0.9333 C 0 0 0 0 0 0 1.3843 -0.0822 -2.4153 C 0 0 2 0 0 0 0.4731 -0.6259 -2.6730 H 0 0 0 0 0 0 2.4671 -0.4944 -3.4767 C 0 0 2 0 0 0 3.3662 0.0801 -3.2497 H 0 0 0 0 0 0 2.0582 -0.1912 -4.9491 C 0 0 0 0 0 0 3.2395 -0.1907 -5.9029 C 0 0 0 0 0 0 3.5013 -1.1743 -6.7813 C 0 0 0 0 0 0 4.6332 -1.2231 -7.7214 C 0 0 0 0 0 0 5.4985 -0.1231 -7.9288 C 0 0 0 0 0 0 6.5829 -0.2249 -8.8222 C 0 0 0 0 0 0 6.8181 -1.4279 -9.5136 C 0 0 0 0 0 0 5.9663 -2.5292 -9.3101 C 0 0 0 0 0 0 4.8818 -2.4257 -8.4175 C 0 0 0 0 0 0 2.8412 -1.9868 -3.3858 C 0 0 0 0 0 0 1.9638 -2.8267 -3.1931 O 0 0 0 0 0 0 4.1348 -2.2996 -3.5635 N 0 0 0 0 0 0 4.3662 -3.6076 -4.0655 O 0 0 0 0 0 0 1.0541 1.4125 -2.5566 C 0 0 0 0 0 0 0.0289 1.7725 -3.1291 O 0 0 0 0 0 0 1.9517 2.2855 -2.0732 N 0 0 0 0 0 0 1.7939 3.6863 -2.2144 N 0 0 0 0 0 0 1.0853 4.3653 -1.1256 C 0 0 0 0 0 0 2.0391 5.0154 -0.0970 C 0 0 0 0 0 0 1.2404 5.7439 0.9939 C 0 0 0 0 0 0 3.0235 4.0137 0.5334 C 0 0 0 0 0 0 2.3040 4.3314 -3.2908 C 0 0 0 0 0 0 2.2727 5.5590 -3.3827 O 0 0 0 0 0 0 2.9987 3.5670 -4.4374 C 0 0 1 0 0 0 3.2132 2.5298 -4.1917 H 0 0 0 0 0 0 2.1662 3.6250 -5.7253 C 0 0 0 0 0 0 4.2360 4.1946 -4.6923 O 0 0 0 0 0 0 0.6928 1.5136 0.8106 H 0 0 0 0 0 0 -0.5835 1.2928 -0.3918 H 0 0 0 0 0 0 -0.8102 0.7047 1.2307 H 0 0 0 0 0 0 -0.2419 -1.1309 -0.4178 H 0 0 0 0 0 0 0.1251 -1.4088 2.0117 H 0 0 0 0 0 0 1.3270 -2.2927 1.0914 H 0 0 0 0 0 0 1.7575 -0.7656 1.8587 H 0 0 0 0 0 0 2.4984 0.2191 -0.5303 H 0 0 0 0 0 0 2.2058 -1.4282 -0.9138 H 0 0 0 0 0 0 1.3186 -0.9226 -5.2829 H 0 0 0 0 0 0 1.5724 0.7750 -5.0659 H 0 0 0 0 0 0 3.8891 0.6692 -5.8338 H 0 0 0 0 0 0 2.8253 -2.0184 -6.8144 H 0 0 0 0 0 0 5.3409 0.8160 -7.4208 H 0 0 0 0 0 0 7.2334 0.6234 -8.9791 H 0 0 0 0 0 0 7.6491 -1.5050 -10.2002 H 0 0 0 0 0 0 6.1433 -3.4547 -9.8388 H 0 0 0 0 0 0 4.2386 -3.2814 -8.2684 H 0 0 0 0 0 0 4.7792 -1.6468 -3.9867 H 0 0 0 0 0 0 5.2928 -3.7482 -3.9464 H 0 0 0 0 0 0 2.7974 2.0420 -1.5815 H 0 0 0 0 0 0 0.4286 5.1264 -1.5528 H 0 0 0 0 0 0 0.4183 3.6628 -0.6242 H 0 0 0 0 0 0 2.6290 5.7708 -0.6196 H 0 0 0 0 0 0 0.6242 5.0510 1.5681 H 0 0 0 0 0 0 1.9020 6.2580 1.6920 H 0 0 0 0 0 0 0.5792 6.4956 0.5610 H 0 0 0 0 0 0 2.4986 3.1952 1.0263 H 0 0 0 0 0 0 3.6947 3.5878 -0.2119 H 0 0 0 0 0 0 3.6505 4.5013 1.2807 H 0 0 0 0 0 0 1.9817 4.6524 -6.0420 H 0 0 0 0 0 0 2.6684 3.1076 -6.5429 H 0 0 0 0 0 0 1.1951 3.1490 -5.5811 H 0 0 0 0 0 0 4.0553 5.1273 -4.6372 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 30 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 29 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 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 34 1 0 0 0 32 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 69 1 0 0 0 M END > ZINC03923949 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_35_30_34_33 > 17.9733 > 9.34357e-05 > 1 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_35_30_34_33 > 5_R_22_7_4_6 > 7_S_18_5_9_8 > 32_R_35_30_34_33 > ZINC03923949-529 $$$$ ZINC03928139 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.7007 0.2609 0.1227 C 0 0 0 0 0 0 -2.4576 1.6865 0.5965 C 0 0 0 0 0 0 -1.4933 2.0869 1.3653 N 0 0 0 0 0 0 -0.7213 1.0023 1.7180 N 0 0 0 0 0 0 0.3031 1.1567 2.5809 C 0 0 0 0 0 0 1.0746 0.1238 2.9235 N 0 0 0 0 0 0 -3.3974 2.7216 0.1402 C 0 0 0 0 0 0 -4.7581 2.5744 0.0505 C 0 0 0 0 0 0 -5.2907 3.7851 -0.3663 N 0 0 0 0 0 0 -6.2802 3.9469 -0.5020 H 0 0 0 0 0 0 -4.2973 4.7281 -0.5509 C 0 0 0 0 0 0 -3.0682 4.0709 -0.2483 C 0 0 0 0 0 0 -1.8801 4.8303 -0.3858 C 0 0 0 0 0 0 -1.9066 6.1855 -0.7825 C 0 0 0 0 0 0 -3.1470 6.8077 -1.0437 C 0 0 0 0 0 0 -4.3424 6.0754 -0.9397 C 0 0 0 0 0 0 -0.7395 6.8477 -0.8856 N 0 0 0 0 0 0 -0.3936 8.4458 -1.4439 S 0 0 0 0 0 0 -1.2094 9.3434 -0.6139 O 0 0 0 0 0 0 1.0741 8.5108 -1.4386 O 0 0 0 0 0 0 -0.9832 8.4583 -3.1368 C 0 0 0 0 0 0 -0.3044 7.6999 -4.1081 C 0 0 0 0 0 0 -0.7644 7.6942 -5.4408 C 0 0 0 0 0 0 -1.9086 8.4495 -5.8059 C 0 0 0 0 0 0 -2.5745 9.2057 -4.8188 C 0 0 0 0 0 0 -2.1157 9.2167 -3.4868 C 0 0 0 0 0 0 -2.4289 8.5001 -7.0794 O 0 0 0 0 0 0 -1.7358 7.8219 -8.1172 C 0 0 0 0 0 0 -2.9651 -0.3975 0.9512 H 0 0 0 0 0 0 -3.5264 0.2181 -0.5889 H 0 0 0 0 0 0 -1.8355 -0.1460 -0.4024 H 0 0 0 0 0 0 -0.9733 0.1079 1.3187 H 0 0 0 0 0 0 1.2897 2.5767 3.7555 H 0 0 0 0 0 0 0.9260 -0.8029 2.5470 H 0 0 0 0 0 0 1.8429 0.2293 3.5717 H 0 0 0 0 0 0 -5.3932 1.7237 0.2613 H 0 0 0 0 0 0 -0.9383 4.3493 -0.1807 H 0 0 0 0 0 0 -3.2038 7.8512 -1.3158 H 0 0 0 0 0 0 -5.2855 6.5583 -1.1480 H 0 0 0 0 0 0 0.0990 6.3689 -0.6073 H 0 0 0 0 0 0 0.5684 7.1316 -3.8230 H 0 0 0 0 0 0 -0.2224 7.1048 -6.1643 H 0 0 0 0 0 0 -3.4433 9.7877 -5.0914 H 0 0 0 0 0 0 -2.6237 9.8047 -2.7363 H 0 0 0 0 0 0 -2.2508 7.9904 -9.0630 H 0 0 0 0 0 0 -0.7165 8.1947 -8.2267 H 0 0 0 0 0 0 -1.7114 6.7455 -7.9430 H 0 0 0 0 0 0 0.5510 2.3594 3.1036 N 0 3 0 0 0 0 -0.0826 3.1033 2.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 48 2 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 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 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 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 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 33 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03928139 > -12.5457 > 5.86005e-05 > 1 > ZINC03928139-530 $$$$ ZINC03928140 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.4962 -2.5747 -1.7349 C 0 0 0 0 0 0 -2.1504 -1.6776 -0.6930 C 0 0 0 0 0 0 -1.6497 -0.5905 -0.1937 N 0 0 0 0 0 0 -0.4069 -0.3765 -0.7491 N 0 0 0 0 0 0 0.3455 0.6662 -0.3441 C 0 0 0 0 0 0 1.5423 0.9007 -0.8847 N 0 0 0 0 0 0 -3.4838 -2.0670 -0.2104 C 0 0 0 0 0 0 -3.8856 -3.3487 0.0608 C 0 0 0 0 0 0 -5.1990 -3.3254 0.5138 N 0 0 0 0 0 0 -5.6571 -2.0140 0.5398 C 0 0 0 0 0 0 -4.5857 -1.1902 0.0827 C 0 0 0 0 0 0 -4.8236 0.2052 0.0137 C 0 0 0 0 0 0 -6.0625 0.7651 0.3938 C 0 0 0 0 0 0 -7.1022 -0.0808 0.8353 C 0 0 0 0 0 0 -6.8975 -1.4692 0.9118 C 0 0 0 0 0 0 -6.2250 2.0972 0.3092 N 0 0 0 0 0 0 -7.3599 3.1351 1.0955 S 0 0 0 0 0 0 -6.8110 4.4822 0.8891 O 0 0 0 0 0 0 -8.6810 2.7482 0.5812 O 0 0 0 0 0 0 -7.2168 2.6966 2.8273 C 0 0 0 0 0 0 -8.2449 1.9765 3.4640 C 0 0 0 0 0 0 -8.1127 1.6198 4.8214 C 0 0 0 0 0 0 -6.9497 1.9846 5.5476 C 0 0 0 0 0 0 -5.9321 2.7099 4.8934 C 0 0 0 0 0 0 -6.0611 3.0688 3.5371 C 0 0 0 0 0 0 -6.7347 1.6756 6.8717 O 0 0 0 0 0 0 -7.7764 1.0266 7.5874 C 0 0 0 0 0 0 -5.9702 -4.4913 0.8997 C 0 0 0 0 0 0 -0.5990 -3.0561 -1.3435 H 0 0 0 0 0 0 -2.1699 -3.3735 -2.0481 H 0 0 0 0 0 0 -1.2466 -2.0267 -2.6444 H 0 0 0 0 0 0 -0.0968 -1.0358 -1.4508 H 0 0 0 0 0 0 0.3755 2.2814 0.9803 H 0 0 0 0 0 0 1.9220 0.3162 -1.6176 H 0 0 0 0 0 0 2.1150 1.6788 -0.5876 H 0 0 0 0 0 0 -3.3467 -4.2826 -0.0236 H 0 0 0 0 0 0 -4.0329 0.8456 -0.3405 H 0 0 0 0 0 0 -8.0719 0.3179 1.0981 H 0 0 0 0 0 0 -7.6969 -2.1147 1.2431 H 0 0 0 0 0 0 -5.5942 2.6139 -0.2792 H 0 0 0 0 0 0 -9.1309 1.7037 2.9089 H 0 0 0 0 0 0 -8.9179 1.0678 5.2821 H 0 0 0 0 0 0 -5.0485 2.9973 5.4444 H 0 0 0 0 0 0 -5.2870 3.6306 3.0363 H 0 0 0 0 0 0 -7.4696 0.8898 8.6243 H 0 0 0 0 0 0 -8.6904 1.6223 7.5908 H 0 0 0 0 0 0 -7.9891 0.0397 7.1744 H 0 0 0 0 0 0 -6.2805 -4.3992 1.9413 H 0 0 0 0 0 0 -6.8586 -4.5690 0.2716 H 0 0 0 0 0 0 -5.3786 -5.4003 0.7870 H 0 0 0 0 0 0 -0.1100 1.4770 0.6127 N 0 3 0 0 0 0 -1.0161 1.2380 1.0030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 51 2 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 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 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 33 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03928140 > -11.1785 > 7.62981e-05 > 1 > ZINC03928140-531 $$$$ ZINC03928143 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.3936 -0.2146 -0.6372 C 0 0 0 0 0 0 -2.9893 -0.6346 0.6954 C 0 0 0 0 0 0 -2.5204 -0.3775 1.8754 N 0 0 0 0 0 0 -1.3386 0.3136 1.7322 N 0 0 0 0 0 0 -0.7209 0.8500 2.8037 C 0 0 0 0 0 0 0.4773 1.4246 2.6783 N 0 0 0 0 0 0 -4.2293 -1.4079 0.6440 C 0 0 0 0 0 0 -4.3667 -2.7327 0.9577 C 0 0 0 0 0 0 -5.7017 -3.0926 0.7984 N 0 0 0 0 0 0 -6.4369 -1.9835 0.3928 C 0 0 0 0 0 0 -5.5154 -0.9025 0.2736 C 0 0 0 0 0 0 -6.0283 0.3516 -0.1269 C 0 0 0 0 0 0 -7.4120 0.5517 -0.3149 C 0 0 0 0 0 0 -8.2990 -0.5392 -0.2194 C 0 0 0 0 0 0 -7.8078 -1.8117 0.1274 C 0 0 0 0 0 0 -7.8881 1.7872 -0.5345 N 0 0 0 0 0 0 -7.8801 3.1085 0.5860 S 0 0 0 0 0 0 -7.2477 4.2227 -0.1337 O 0 0 0 0 0 0 -9.2574 3.1879 1.0889 O 0 0 0 0 0 0 -6.7935 2.5585 1.9004 C 0 0 0 0 0 0 -7.2569 1.6255 2.8426 C 0 0 0 0 0 0 -6.3526 1.0603 3.7610 C 0 0 0 0 0 0 -4.9819 1.4296 3.7440 C 0 0 0 0 0 0 -4.5341 2.4092 2.8229 C 0 0 0 0 0 0 -5.4501 2.9722 1.9019 C 0 0 0 0 0 0 -3.1950 2.7425 2.8436 O 0 0 0 0 0 0 -2.8135 3.9642 2.2233 C 0 0 0 0 0 0 -4.0339 0.8700 4.5780 O 0 0 0 0 0 0 -4.4766 -0.0499 5.5694 C 0 0 0 0 0 0 -6.2426 -4.4171 1.0336 C 0 0 0 0 0 0 -1.4130 -0.6626 -0.8016 H 0 0 0 0 0 0 -3.0268 -0.5457 -1.4624 H 0 0 0 0 0 0 -2.3179 0.8704 -0.7215 H 0 0 0 0 0 0 -0.9763 0.4066 0.7937 H 0 0 0 0 0 0 -0.9143 1.2054 4.8495 H 0 0 0 0 0 0 0.9670 1.4504 1.7948 H 0 0 0 0 0 0 0.9524 1.8244 3.4748 H 0 0 0 0 0 0 -3.6256 -3.4503 1.2820 H 0 0 0 0 0 0 -5.3512 1.1841 -0.2330 H 0 0 0 0 0 0 -9.3613 -0.4042 -0.3752 H 0 0 0 0 0 0 -8.4860 -2.6469 0.2188 H 0 0 0 0 0 0 -8.7624 1.8084 -1.0376 H 0 0 0 0 0 0 -8.2923 1.3152 2.8189 H 0 0 0 0 0 0 -6.7380 0.3240 4.4497 H 0 0 0 0 0 0 -5.1451 3.6853 1.1515 H 0 0 0 0 0 0 -3.4282 4.7993 2.5640 H 0 0 0 0 0 0 -1.7795 4.1924 2.4814 H 0 0 0 0 0 0 -2.8727 3.8944 1.1365 H 0 0 0 0 0 0 -5.2058 0.4051 6.2416 H 0 0 0 0 0 0 -4.9089 -0.9446 5.1187 H 0 0 0 0 0 0 -3.6276 -0.3666 6.1750 H 0 0 0 0 0 0 -6.9832 -4.3760 1.8332 H 0 0 0 0 0 0 -6.7222 -4.7852 0.1257 H 0 0 0 0 0 0 -5.4517 -5.1113 1.3196 H 0 0 0 0 0 0 -1.2936 0.8106 4.0055 N 0 3 0 0 0 0 -2.2904 0.5776 4.0127 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 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 55 2 0 0 0 6 36 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 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 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 54 1 0 0 0 35 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03928143 > -21.6201 > 8.17002e-05 > 1 > ZINC03928143-532 $$$$ ZINC03933416 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.5116 -4.0361 -18.3683 C 0 0 0 0 0 0 0.0871 -4.5512 -17.0607 C 0 0 0 0 0 0 1.2385 -4.9814 -17.0884 O 0 0 0 0 0 0 -0.6537 -4.5201 -15.9246 N 0 0 0 0 0 0 -2.0350 -4.0159 -15.8316 C 0 0 0 0 0 0 -2.1319 -2.8745 -14.8026 C 0 0 0 0 0 0 -1.5981 -3.3056 -13.4294 C 0 0 0 0 0 0 -0.1690 -3.8581 -13.5839 C 0 0 0 0 0 0 -0.1134 -4.9815 -14.6345 C 0 0 0 0 0 0 -1.6134 -2.1546 -12.5913 O 0 0 0 0 0 0 -1.4792 -2.2918 -11.2258 C 0 0 0 0 0 0 -1.4720 -3.5270 -10.5318 C 0 0 0 0 0 0 -1.3277 -3.5582 -9.1311 C 0 0 0 0 0 0 -1.1916 -2.3626 -8.3996 C 0 0 0 0 0 0 -1.2057 -1.1299 -9.0852 C 0 0 0 0 0 0 -1.3499 -1.1010 -10.4851 C 0 0 0 0 0 0 -1.0501 -2.4262 -7.0639 N 0 0 0 0 0 0 -0.8636 -1.3362 -6.1220 C 0 0 0 0 0 0 -0.6907 -1.8369 -4.6876 C 0 0 0 0 0 0 -0.7386 -3.0471 -4.4546 O 0 0 0 0 0 0 -0.4838 -0.8994 -3.7533 N 0 0 0 0 0 0 -0.2420 -1.0632 -2.3653 C 0 0 0 0 0 0 -0.5892 -2.2262 -1.6380 C 0 0 0 0 0 0 -0.2893 -2.3268 -0.2633 C 0 0 0 0 0 0 0.3354 -1.2433 0.3950 C 0 0 0 0 0 0 0.6533 -0.0690 -0.3198 C 0 0 0 0 0 0 0.3632 0.0219 -1.6969 C 0 0 0 0 0 0 0.6645 1.1526 -2.4039 O 0 0 0 0 0 0 -0.6185 -3.5566 0.4549 C 0 0 0 0 0 0 -1.1522 -3.5076 1.6758 N 0 0 0 0 0 0 -0.7823 -2.9840 -18.2812 H 0 0 0 0 0 0 0.2150 -4.1267 -19.1761 H 0 0 0 0 0 0 -1.3916 -4.6156 -18.6459 H 0 0 0 0 0 0 -2.6784 -4.8419 -15.5253 H 0 0 0 0 0 0 -2.4406 -3.6688 -16.7804 H 0 0 0 0 0 0 -3.1665 -2.5426 -14.7085 H 0 0 0 0 0 0 -1.5652 -2.0140 -15.1613 H 0 0 0 0 0 0 -2.2700 -4.0747 -13.0471 H 0 0 0 0 0 0 0.5015 -3.0517 -13.8845 H 0 0 0 0 0 0 0.2121 -4.2279 -12.6328 H 0 0 0 0 0 0 -0.7017 -5.8362 -14.2990 H 0 0 0 0 0 0 0.9133 -5.3433 -14.7123 H 0 0 0 0 0 0 -1.5726 -4.4686 -11.0473 H 0 0 0 0 0 0 -1.3218 -4.5132 -8.6271 H 0 0 0 0 0 0 -1.1065 -0.1958 -8.5546 H 0 0 0 0 0 0 -1.3584 -0.1528 -11.0019 H 0 0 0 0 0 0 -1.0382 -3.3346 -6.6114 H 0 0 0 0 0 0 -1.7267 -0.6701 -6.1669 H 0 0 0 0 0 0 0.0178 -0.7600 -6.4079 H 0 0 0 0 0 0 -0.3673 0.0498 -4.0829 H 0 0 0 0 0 0 -1.0954 -3.0468 -2.1249 H 0 0 0 0 0 0 0.5866 -1.3060 1.4452 H 0 0 0 0 0 0 1.1280 0.7539 0.1963 H 0 0 0 0 0 0 1.1099 1.8292 -1.9143 H 0 0 0 0 0 0 -0.6118 -5.6256 0.3292 H 0 0 0 0 0 0 -1.4006 -2.6060 2.0609 H 0 0 0 0 0 0 -1.3773 -4.3310 2.2138 H 0 0 0 0 0 0 -0.3881 -4.7438 -0.1063 N 0 3 0 0 0 0 0.0309 -4.7656 -1.0295 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 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 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 10 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 41 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 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 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 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 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 29 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 54 1 0 0 0 29 30 1 0 0 0 29 58 2 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03933416 > -33.8679 > 6.98174e-05 > 1 > ZINC03933416-533 $$$$ ZINC03933545 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.6357 -9.3524 -0.9162 C 0 0 0 0 0 0 -3.6961 -8.4029 0.2977 C 0 0 0 0 0 0 -4.7606 -7.3151 0.0440 C 0 0 0 0 0 0 -4.2126 -6.0013 0.6423 C 0 0 2 0 0 0 -4.4563 -5.1649 -0.0152 H 0 0 0 0 0 0 -2.7671 -6.2383 0.6606 N 0 0 0 0 0 0 -2.4231 -7.5861 0.4919 C 0 0 0 0 0 0 -1.1221 -7.9712 0.5098 C 0 0 0 0 0 0 -0.1116 -7.0194 0.6870 N 0 0 0 0 0 0 -0.3817 -5.7564 0.8198 C 0 0 0 0 0 0 -1.8287 -5.2714 0.8208 C 0 0 0 0 0 0 -2.0955 -4.0750 0.9885 O 0 0 0 0 0 0 0.5225 -4.7212 0.9819 N 0 0 0 0 0 0 1.9671 -4.8776 0.9840 C 0 0 0 0 0 0 2.7483 -3.5945 1.2928 C 0 0 0 0 0 0 3.7062 -4.4681 2.1138 C 0 0 0 0 0 0 2.5516 -5.4653 2.2752 C 0 0 0 0 0 0 -0.6146 -9.6141 0.3665 Cl 0 0 0 0 0 0 -4.7736 -5.6986 2.0525 C 0 0 0 0 0 0 -5.5723 -6.4619 2.5917 O 0 0 0 0 0 0 -4.3570 -4.5650 2.6408 N 0 0 0 0 0 0 -4.6134 -4.0792 3.9992 C 0 0 0 0 0 0 -4.9194 -5.1481 5.0419 C 0 0 0 0 0 0 -6.2279 -5.2999 5.5467 C 0 0 0 0 0 0 -6.5248 -6.3447 6.4446 C 0 0 0 0 0 0 -5.5117 -7.2432 6.8484 C 0 0 0 0 0 0 -4.1955 -7.0759 6.3627 C 0 0 0 0 0 0 -3.9032 -6.0331 5.4607 C 0 0 0 0 0 0 -5.8305 -8.3536 7.7410 C 0 0 0 0 0 0 -6.9078 -9.1054 7.5156 N 0 0 0 0 0 0 -4.0162 -9.2032 1.5749 C 0 0 0 0 0 0 -2.9863 -10.2097 -0.7451 H 0 0 0 0 0 0 -4.6231 -9.7547 -1.1462 H 0 0 0 0 0 0 -3.2756 -8.8409 -1.8098 H 0 0 0 0 0 0 -5.7529 -7.5965 0.4005 H 0 0 0 0 0 0 -4.8760 -7.1596 -1.0299 H 0 0 0 0 0 0 0.1639 -3.7746 1.0059 H 0 0 0 0 0 0 2.3409 -5.3865 0.0916 H 0 0 0 0 0 0 3.2029 -3.1129 0.4258 H 0 0 0 0 0 0 2.2052 -2.8805 1.9147 H 0 0 0 0 0 0 4.5322 -4.8672 1.5218 H 0 0 0 0 0 0 4.0570 -4.0178 3.0430 H 0 0 0 0 0 0 1.9463 -5.2680 3.1616 H 0 0 0 0 0 0 2.8373 -6.5160 2.2072 H 0 0 0 0 0 0 -3.7071 -4.0097 2.0907 H 0 0 0 0 0 0 -3.7434 -3.5105 4.3294 H 0 0 0 0 0 0 -5.4390 -3.3678 3.9527 H 0 0 0 0 0 0 -7.0151 -4.6366 5.2152 H 0 0 0 0 0 0 -7.5372 -6.4520 6.8095 H 0 0 0 0 0 0 -3.4107 -7.7651 6.6428 H 0 0 0 0 0 0 -2.9045 -5.9314 5.0587 H 0 0 0 0 0 0 -5.2119 -9.3974 9.4168 H 0 0 0 0 0 0 -7.4333 -8.9310 6.6673 H 0 0 0 0 0 0 -7.1889 -9.8760 8.1018 H 0 0 0 0 0 0 -4.0303 -8.5719 2.4626 H 0 0 0 0 0 0 -4.9888 -9.6909 1.5022 H 0 0 0 0 0 0 -3.2739 -9.9832 1.7482 H 0 0 0 0 0 0 -5.0484 -8.6286 8.7850 N 0 3 0 0 0 0 -4.2712 -8.0092 8.9742 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 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 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 18 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 37 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 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 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 29 58 2 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 52 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03933545 > 4_S_6_19_3_5 > 0.450582 > 7.88604e-05 > 1 > 4_S_6_19_3_5 > 4_S_6_19_3_5 > ZINC03933545-534 $$$$ ZINC03933732 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6155 -2.6962 -0.9675 C 0 0 0 0 0 0 -2.5812 -1.7719 -0.2384 C 0 0 0 0 0 0 -2.2693 -0.6920 0.4077 N 0 0 0 0 0 0 -0.9053 -0.5112 0.3415 N 0 0 0 0 0 0 -0.3303 0.5303 0.9751 C 0 0 0 0 0 0 0.9871 0.7306 0.9116 N 0 0 0 0 0 0 -4.0085 -2.1228 -0.2771 C 0 0 0 0 0 0 -4.5148 -3.3904 -0.1761 C 0 0 0 0 0 0 -5.9005 -3.3279 -0.2406 N 0 0 0 0 0 0 -6.3121 -2.0080 -0.3937 C 0 0 0 0 0 0 -5.1194 -1.2182 -0.4085 C 0 0 0 0 0 0 -5.2677 0.1841 -0.5509 C 0 0 0 0 0 0 -6.5396 0.7789 -0.6655 C 0 0 0 0 0 0 -7.6981 -0.0179 -0.6491 C 0 0 0 0 0 0 -7.5841 -1.4126 -0.5142 C 0 0 0 0 0 0 -6.9175 -4.7091 -0.1302 S 0 0 0 0 0 0 -7.9441 -4.5374 -1.1684 O 0 0 0 0 0 0 -5.9969 -5.8578 -0.1376 O 0 0 0 0 0 0 -7.6515 -4.5595 1.4934 C 0 0 0 0 0 0 -8.9650 -4.0788 1.6340 C 0 0 0 0 0 0 -9.5160 -3.9348 2.9211 C 0 0 0 0 0 0 -8.7572 -4.2754 4.0705 C 0 0 0 0 0 0 -7.4404 -4.7733 3.9187 C 0 0 0 0 0 0 -6.8904 -4.9116 2.6215 C 0 0 0 0 0 0 -6.7503 -5.0903 5.0696 O 0 0 0 0 0 0 -5.5560 -5.8492 4.9540 C 0 0 0 0 0 0 -9.2310 -4.1525 5.3591 O 0 0 0 0 0 0 -10.5742 -3.7345 5.5536 C 0 0 0 0 0 0 -0.9350 -3.1930 -0.2748 H 0 0 0 0 0 0 -2.1486 -3.4836 -1.5025 H 0 0 0 0 0 0 -1.0381 -2.1649 -1.7252 H 0 0 0 0 0 0 -0.3767 -1.1889 -0.1920 H 0 0 0 0 0 0 -0.7537 2.1808 2.1847 H 0 0 0 0 0 0 1.5958 0.1185 0.3845 H 0 0 0 0 0 0 1.4284 1.5075 1.3838 H 0 0 0 0 0 0 -4.0202 -4.3463 -0.0649 H 0 0 0 0 0 0 -4.3926 0.8128 -0.5852 H 0 0 0 0 0 0 -6.6321 1.8508 -0.7804 H 0 0 0 0 0 0 -8.6733 0.4399 -0.7517 H 0 0 0 0 0 0 -8.4757 -2.0218 -0.5286 H 0 0 0 0 0 0 -9.5440 -3.8214 0.7587 H 0 0 0 0 0 0 -10.5248 -3.5594 3.0013 H 0 0 0 0 0 0 -5.8891 -5.2796 2.4627 H 0 0 0 0 0 0 -5.7186 -6.7705 4.3926 H 0 0 0 0 0 0 -4.7617 -5.2712 4.4807 H 0 0 0 0 0 0 -5.2112 -6.1277 5.9499 H 0 0 0 0 0 0 -10.7956 -3.7249 6.6208 H 0 0 0 0 0 0 -10.7367 -2.7246 5.1752 H 0 0 0 0 0 0 -11.2787 -4.4184 5.0782 H 0 0 0 0 0 0 -1.0871 1.3748 1.6783 N 0 3 0 0 0 0 -2.0806 1.1653 1.7010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 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 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 33 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03933732 > 5.05054 > 8.27942e-05 > 1 > ZINC03933732-535 $$$$ ZINC03933859 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.0217 1.4864 -5.0426 C 0 0 0 0 0 0 9.4960 0.1356 -5.4776 C 0 0 0 0 0 0 8.5976 -0.5932 -4.6900 C 0 0 0 0 0 0 8.1831 -1.8298 -5.2034 C 0 0 0 0 0 0 8.6392 -2.2720 -6.3825 N 0 0 0 0 0 0 9.4963 -1.5151 -7.0630 C 0 0 0 0 0 0 9.9355 -0.3275 -6.6513 N 0 0 0 0 0 0 9.9612 -1.9860 -8.3139 N 0 0 0 0 0 0 10.7433 -1.2982 -9.2375 C 0 0 0 0 0 0 10.9401 -2.1428 -10.3058 C 0 0 0 0 0 0 10.2942 -3.3536 -10.0667 N 0 0 0 0 0 0 9.7453 -3.1882 -8.8682 C 0 0 0 0 0 0 7.3120 -2.6305 -4.5331 N 0 0 0 0 0 0 7.0489 -2.5359 -3.0956 C 0 0 0 0 0 0 5.7285 -1.7961 -2.8053 C 0 0 0 0 0 0 5.4272 -1.5889 -1.3173 C 0 0 0 0 0 0 3.7073 -0.7305 0.2598 C 0 0 0 0 0 0 2.3572 -0.0499 0.2909 C 0 0 0 0 0 0 1.1731 -0.8164 0.3491 C 0 0 0 0 0 0 -0.0810 -0.1757 0.3623 C 0 0 0 0 0 0 -0.1637 1.2286 0.3191 C 0 0 0 0 0 0 1.0239 1.9999 0.2390 C 0 0 0 0 0 0 2.2764 1.3582 0.2393 C 0 0 0 0 0 0 0.9853 3.3723 0.1678 O 0 0 0 0 0 0 -0.2927 3.9130 -0.1585 C 0 0 0 0 0 0 -1.3814 3.2115 0.6694 C 0 0 0 0 0 0 -1.4021 1.8244 0.3476 O 0 0 0 0 0 0 6.4819 -3.5969 -5.2628 C 0 0 0 0 0 0 5.4515 -2.9247 -6.1751 C 0 0 0 0 0 0 4.5794 -2.2031 -5.7005 O 0 0 0 0 0 0 5.5376 -3.1426 -7.4784 N 0 0 0 0 0 0 10.8851 1.3608 -4.3895 H 0 0 0 0 0 0 10.3314 2.0788 -5.9047 H 0 0 0 0 0 0 9.2573 2.0477 -4.5061 H 0 0 0 0 0 0 8.2467 -0.1953 -3.7537 H 0 0 0 0 0 0 11.0792 -0.2888 -9.0491 H 0 0 0 0 0 0 11.4920 -1.9751 -11.2202 H 0 0 0 0 0 0 9.1682 -3.9613 -8.3820 H 0 0 0 0 0 0 7.8848 -2.0530 -2.5879 H 0 0 0 0 0 0 7.0154 -3.5430 -2.6764 H 0 0 0 0 0 0 4.9087 -2.3703 -3.2366 H 0 0 0 0 0 0 5.7363 -0.8348 -3.3226 H 0 0 0 0 0 0 6.2026 -0.9705 -0.8612 H 0 0 0 0 0 0 5.4367 -2.5510 -0.8012 H 0 0 0 0 0 0 4.4438 -0.1102 0.7745 H 0 0 0 0 0 0 3.6565 -1.6809 0.7947 H 0 0 0 0 0 0 1.2048 -1.8962 0.3965 H 0 0 0 0 0 0 -0.9905 -0.7578 0.4184 H 0 0 0 0 0 0 3.1664 1.9699 0.1979 H 0 0 0 0 0 0 -0.2879 4.9830 0.0506 H 0 0 0 0 0 0 -0.4832 3.7943 -1.2262 H 0 0 0 0 0 0 -1.2019 3.3421 1.7376 H 0 0 0 0 0 0 -2.3601 3.6398 0.4521 H 0 0 0 0 0 0 7.1176 -4.2730 -5.8373 H 0 0 0 0 0 0 5.9359 -4.2426 -4.5748 H 0 0 0 0 0 0 6.2983 -3.6900 -7.8501 H 0 0 0 0 0 0 4.8706 -2.6990 -8.0899 H 0 0 0 0 0 0 4.1050 -0.9481 -1.1435 N 0 3 0 0 0 0 3.3958 -1.5196 -1.5835 H 0 0 0 0 0 0 4.0995 -0.0523 -1.6122 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 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 58 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 27 1 0 0 0 21 22 2 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 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC03933859 > -135.952 > 9.29854e-05 > 1 > ZINC03933859-536 $$$$ ZINC03933859 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 9.7784 1.6400 -4.9722 C 0 0 0 0 0 0 9.3527 0.2692 -5.4539 C 0 0 0 0 0 0 8.5367 -0.5612 -4.6799 C 0 0 0 0 0 0 8.1930 -1.8054 -5.2275 C 0 0 0 0 0 0 8.6546 -2.1683 -6.4386 N 0 0 0 0 0 0 9.4205 -1.3083 -7.1025 C 0 0 0 0 0 0 9.7882 -0.1114 -6.6614 N 0 0 0 0 0 0 9.8971 -1.6937 -8.3822 N 0 0 0 0 0 0 10.6850 -0.9253 -9.2088 C 0 0 0 0 0 0 10.9279 -1.6571 -10.3437 C 0 0 0 0 0 0 9.6561 -2.8680 -8.9847 C 0 0 0 0 0 0 7.4079 -2.6930 -4.5579 N 0 0 0 0 0 0 7.0943 -2.5928 -3.1278 C 0 0 0 0 0 0 5.7700 -1.8395 -2.8706 C 0 0 0 0 0 0 5.4188 -1.6853 -1.3813 C 0 0 0 0 0 0 3.7080 -0.8144 0.2021 C 0 0 0 0 0 0 2.3836 -0.0859 0.2335 C 0 0 0 0 0 0 1.1715 -0.8093 0.2623 C 0 0 0 0 0 0 -0.0583 -0.1231 0.2756 C 0 0 0 0 0 0 -0.0888 1.2839 0.2619 C 0 0 0 0 0 0 1.1268 2.0125 0.2117 C 0 0 0 0 0 0 2.3549 1.3251 0.2118 C 0 0 0 0 0 0 1.1400 3.3866 0.1706 O 0 0 0 0 0 0 -0.1161 3.9844 -0.1432 C 0 0 0 0 0 0 -1.2364 3.2990 0.6559 C 0 0 0 0 0 0 -1.3043 1.9242 0.2906 O 0 0 0 0 0 0 6.6480 -3.7207 -5.2832 C 0 0 0 0 0 0 5.5313 -3.1561 -6.1694 C 0 0 0 0 0 0 5.1425 -2.0007 -6.0322 O 0 0 0 0 0 0 4.9792 -3.9620 -7.0647 N 0 0 0 0 0 0 9.9788 1.6300 -3.9008 H 0 0 0 0 0 0 10.6860 1.9709 -5.4787 H 0 0 0 0 0 0 8.9938 2.3705 -5.1700 H 0 0 0 0 0 0 8.1881 -0.2245 -3.7181 H 0 0 0 0 0 0 10.9989 0.0694 -8.9102 H 0 0 0 0 0 0 11.5010 -1.4175 -11.2330 H 0 0 0 0 0 0 9.0644 -3.6621 -8.5587 H 0 0 0 0 0 0 7.9193 -2.1161 -2.5964 H 0 0 0 0 0 0 7.0420 -3.5954 -2.7001 H 0 0 0 0 0 0 4.9594 -2.3723 -3.3697 H 0 0 0 0 0 0 5.8195 -0.8571 -3.3438 H 0 0 0 0 0 0 6.2031 -1.1218 -0.8720 H 0 0 0 0 0 0 5.3748 -2.6686 -0.9088 H 0 0 0 0 0 0 4.4569 -0.2388 0.7501 H 0 0 0 0 0 0 3.6132 -1.7796 0.7038 H 0 0 0 0 0 0 1.1619 -1.8902 0.2900 H 0 0 0 0 0 0 -0.9896 -0.6715 0.3119 H 0 0 0 0 0 0 3.2664 1.9054 0.1965 H 0 0 0 0 0 0 -0.0730 5.0463 0.1000 H 0 0 0 0 0 0 -0.3048 3.9072 -1.2149 H 0 0 0 0 0 0 -1.0607 3.3904 1.7288 H 0 0 0 0 0 0 -2.1971 3.7695 0.4454 H 0 0 0 0 0 0 7.3306 -4.3133 -5.8939 H 0 0 0 0 0 0 6.1929 -4.4301 -4.5916 H 0 0 0 0 0 0 5.2574 -4.9271 -7.1478 H 0 0 0 0 0 0 4.2259 -3.5941 -7.6278 H 0 0 0 0 0 0 4.1193 -0.9977 -1.2032 N 0 3 0 0 0 0 3.3889 -1.5207 -1.6672 H 0 0 0 0 0 0 4.1539 -0.0822 -1.6308 H 0 0 0 0 0 0 10.2788 -2.8523 -10.1735 N 0 3 0 0 0 0 10.2738 -3.6128 -10.8481 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 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 60 1 0 0 0 11 37 1 0 0 0 11 60 2 0 0 0 12 13 1 0 0 0 12 27 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 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 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 26 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 25 26 1 0 0 0 25 51 1 0 0 0 25 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 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 57 1 60 1 M END > ZINC03933859 > -92.1793 > 8.72231e-05 > 1 > ZINC03933859-537 $$$$ ZINC03933860 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.3842 -1.3174 0.0190 C 0 0 0 0 0 0 1.0390 0.0358 0.1937 C 0 0 0 0 0 0 2.3846 0.2451 -0.1298 C 0 0 0 0 0 0 2.8911 1.5392 0.0597 C 0 0 0 0 0 0 2.0966 2.5105 0.5408 N 0 0 0 0 0 0 0.8311 2.2151 0.8168 C 0 0 0 0 0 0 0.2771 1.0179 0.6932 N 0 0 0 0 0 0 0.0868 3.2521 1.4128 N 0 0 0 0 0 0 -0.8256 3.1547 2.4548 C 0 0 0 0 0 0 -1.2084 4.4400 2.7659 C 0 0 0 0 0 0 -0.5385 5.3414 1.9357 N 0 0 0 0 0 0 0.1491 4.5551 1.1159 C 0 0 0 0 0 0 4.1954 1.8756 -0.1525 N 0 0 0 0 0 0 4.6442 3.2767 -0.1628 C 0 0 0 0 0 0 4.6665 3.9176 1.2466 C 0 0 0 0 0 0 3.9184 5.2641 1.2881 C 0 0 0 0 0 0 2.7894 6.9080 2.7726 C 0 0 0 0 0 0 2.5195 7.1952 4.2329 C 0 0 0 0 0 0 1.2853 6.8052 4.8181 C 0 0 0 0 0 0 1.0286 7.0460 6.1873 C 0 0 0 0 0 0 2.0293 7.6790 6.9402 C 0 0 0 0 0 0 3.2265 8.0621 6.3743 C 0 0 0 0 0 0 3.5087 7.8375 5.0180 C 0 0 0 0 0 0 4.0085 8.6473 7.3143 O 0 0 0 0 0 0 3.2533 8.6416 8.5009 C 0 0 0 0 0 0 2.0209 8.0131 8.2542 O 0 0 0 0 0 0 5.1388 0.9411 -0.7738 C 0 0 0 0 0 0 4.9194 0.7656 -2.2802 C 0 0 0 0 0 0 4.2952 1.6000 -2.9245 O 0 0 0 0 0 0 5.4278 -0.3097 -2.8634 N 0 0 0 0 0 0 0.6795 -1.7666 -0.9293 H 0 0 0 0 0 0 0.6792 -1.9871 0.8265 H 0 0 0 0 0 0 -0.7032 -1.2318 0.0262 H 0 0 0 0 0 0 2.9750 -0.5687 -0.5192 H 0 0 0 0 0 0 -1.1026 2.1957 2.8712 H 0 0 0 0 0 0 -1.9010 4.7830 3.5226 H 0 0 0 0 0 0 0.7601 4.9369 0.3115 H 0 0 0 0 0 0 5.6269 3.3864 -0.6240 H 0 0 0 0 0 0 3.9776 3.8188 -0.8368 H 0 0 0 0 0 0 4.2193 3.2299 1.9662 H 0 0 0 0 0 0 5.6991 4.0420 1.5763 H 0 0 0 0 0 0 4.5365 6.0474 0.8458 H 0 0 0 0 0 0 3.0129 5.2033 0.6844 H 0 0 0 0 0 0 3.3752 7.7229 2.3431 H 0 0 0 0 0 0 1.8493 6.8622 2.2195 H 0 0 0 0 0 0 0.5171 6.3293 4.2244 H 0 0 0 0 0 0 0.0918 6.7610 6.6453 H 0 0 0 0 0 0 4.4547 8.1616 4.6085 H 0 0 0 0 0 0 3.0801 9.6671 8.8314 H 0 0 0 0 0 0 3.7920 8.1016 9.2809 H 0 0 0 0 0 0 6.1666 1.2698 -0.6169 H 0 0 0 0 0 0 5.0824 -0.0260 -0.2736 H 0 0 0 0 0 0 5.9561 -0.9931 -2.3458 H 0 0 0 0 0 0 5.2822 -0.4102 -3.8570 H 0 0 0 0 0 0 3.5203 5.6308 2.6641 N 0 3 0 0 0 0 4.3376 5.6896 3.2540 H 0 0 0 0 0 0 2.9156 4.9095 3.0340 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 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 27 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 42 1 0 0 0 16 43 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 55 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 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 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 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03933860 > -133.341 > 0.00010151 > 1 > ZINC03933860-538 $$$$ ZINC03933860 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.6712 -2.1158 1.3920 C 0 0 0 0 0 0 0.7353 -0.7306 0.7848 C 0 0 0 0 0 0 1.7192 0.1927 1.1558 C 0 0 0 0 0 0 1.6633 1.4424 0.5385 C 0 0 0 0 0 0 0.7164 1.7391 -0.3580 N 0 0 0 0 0 0 -0.1137 0.7690 -0.7151 C 0 0 0 0 0 0 -0.1731 -0.4362 -0.1592 N 0 0 0 0 0 0 -0.9472 1.0166 -1.8305 N 0 0 0 0 0 0 -2.0749 0.3067 -2.1672 C 0 0 0 0 0 0 -2.5658 0.8490 -3.3288 C 0 0 0 0 0 0 -0.7308 1.9621 -2.7573 C 0 0 0 0 0 0 2.6191 2.3673 0.7679 N 0 0 0 0 0 0 2.2957 3.7769 0.9947 C 0 0 0 0 0 0 2.9256 4.3117 2.2987 C 0 0 0 0 0 0 2.6177 5.7993 2.5536 C 0 0 0 0 0 0 3.0075 7.7119 4.0974 C 0 0 0 0 0 0 3.7227 8.0736 5.3794 C 0 0 0 0 0 0 3.0464 7.9750 6.6255 C 0 0 0 0 0 0 3.7124 8.2886 7.8327 C 0 0 0 0 0 0 5.0528 8.6965 7.7557 C 0 0 0 0 0 0 5.7101 8.7958 6.5484 C 0 0 0 0 0 0 5.0755 8.4929 5.3341 C 0 0 0 0 0 0 6.9845 9.2080 6.7555 O 0 0 0 0 0 0 7.1088 9.3920 8.1450 C 0 0 0 0 0 0 5.8937 9.0449 8.7601 O 0 0 0 0 0 0 3.9366 2.1023 0.1803 C 0 0 0 0 0 0 3.9573 2.0247 -1.3556 C 0 0 0 0 0 0 3.0947 2.5753 -2.0346 O 0 0 0 0 0 0 4.9448 1.3495 -1.9251 N 0 0 0 0 0 0 1.2407 -2.8208 0.7861 H 0 0 0 0 0 0 1.0836 -2.1201 2.4012 H 0 0 0 0 0 0 -0.3589 -2.4695 1.4490 H 0 0 0 0 0 0 2.4820 -0.0510 1.8816 H 0 0 0 0 0 0 -2.4116 -0.5218 -1.5533 H 0 0 0 0 0 0 -3.4309 0.5814 -3.9260 H 0 0 0 0 0 0 0.1079 2.6435 -2.7475 H 0 0 0 0 0 0 2.6282 4.3625 0.1352 H 0 0 0 0 0 0 1.2124 3.9057 1.0409 H 0 0 0 0 0 0 2.5637 3.7097 3.1344 H 0 0 0 0 0 0 4.0064 4.1680 2.2649 H 0 0 0 0 0 0 2.9720 6.3967 1.7110 H 0 0 0 0 0 0 1.5378 5.9477 2.6156 H 0 0 0 0 0 0 3.3702 8.3433 3.2835 H 0 0 0 0 0 0 1.9378 7.9040 4.2021 H 0 0 0 0 0 0 2.0101 7.6706 6.6759 H 0 0 0 0 0 0 3.2130 8.2261 8.7897 H 0 0 0 0 0 0 5.6234 8.5944 4.4081 H 0 0 0 0 0 0 7.3409 10.4368 8.3589 H 0 0 0 0 0 0 7.9113 8.7630 8.5334 H 0 0 0 0 0 0 4.6528 2.8664 0.4806 H 0 0 0 0 0 0 4.3151 1.1630 0.5870 H 0 0 0 0 0 0 5.6614 0.8984 -1.3775 H 0 0 0 0 0 0 4.9785 1.3121 -2.9332 H 0 0 0 0 0 0 3.2535 6.2874 3.7995 N 0 3 0 0 0 0 4.2555 6.1636 3.7449 H 0 0 0 0 0 0 2.9209 5.7527 4.5904 H 0 0 0 0 0 0 -1.7123 1.8681 -3.6673 N 0 3 0 0 0 0 -1.7980 2.4521 -4.4948 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 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 57 1 0 0 0 11 36 1 0 0 0 11 57 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 54 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 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 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 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 54 1 57 1 M END > ZINC03933860 > -83.2045 > 7.0635e-05 > 1 > ZINC03933860-539 $$$$ ZINC03936136 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 8.9417 -13.2745 3.6653 C 0 0 0 0 0 0 8.1254 -12.5274 4.6271 N 0 0 0 0 0 0 8.4567 -12.7187 6.0423 C 0 0 0 0 0 0 7.1414 -11.7027 4.1980 C 0 0 0 0 0 0 6.9123 -11.5334 2.9991 O 0 0 0 0 0 0 6.2882 -10.9597 5.2416 C 0 0 0 0 0 0 5.2147 -10.2831 4.5939 O 0 0 0 0 0 0 4.3529 -9.5293 5.3555 C 0 0 0 0 0 0 4.4386 -9.3824 6.7603 C 0 0 0 0 0 0 3.5044 -8.5839 7.4477 C 0 0 0 0 0 0 2.4734 -7.9222 6.7502 C 0 0 0 0 0 0 2.3837 -8.0643 5.3444 C 0 0 0 0 0 0 3.3213 -8.8679 4.6643 C 0 0 0 0 0 0 1.2843 -7.3876 4.5461 C 0 0 0 0 0 0 0.6295 -6.2104 5.2965 C 0 0 2 0 0 0 1.3580 -5.4009 5.3820 H 0 0 0 0 0 0 0.2559 -6.6433 6.7238 C 0 0 0 0 0 0 1.4981 -7.0541 7.5301 C 0 0 0 0 0 0 -0.2820 -4.8960 3.3597 C 0 0 0 0 0 0 -1.5974 -4.7079 2.5906 C 0 0 1 0 0 0 -2.2713 -4.0555 3.1507 H 0 0 0 0 0 0 -1.3663 -4.0908 1.2242 C 0 0 0 0 0 0 -1.0110 -4.8936 0.1176 C 0 0 0 0 0 0 -0.7984 -4.3068 -1.1445 C 0 0 0 0 0 0 -0.9373 -2.9151 -1.3112 C 0 0 0 0 0 0 -1.2897 -2.1044 -0.2095 C 0 0 0 0 0 0 -1.5015 -2.6971 1.0530 C 0 0 0 0 0 0 -1.4573 -0.6002 -0.3694 C 0 0 0 0 0 0 -0.1198 0.1327 -0.5438 C 0 0 0 0 0 0 -0.3335 1.5247 -0.4306 O 0 0 0 0 0 0 -0.7290 -2.3542 -2.5359 O 0 0 0 0 0 0 -2.1989 -5.9868 2.5254 O 0 0 0 0 0 0 9.6525 -12.6063 3.1775 H 0 0 0 0 0 0 9.5030 -14.0863 4.1279 H 0 0 0 0 0 0 8.3203 -13.7232 2.8878 H 0 0 0 0 0 0 7.6636 -13.2688 6.5505 H 0 0 0 0 0 0 9.3815 -13.2803 6.1783 H 0 0 0 0 0 0 8.5971 -11.7637 6.5501 H 0 0 0 0 0 0 6.9211 -10.2427 5.7661 H 0 0 0 0 0 0 5.8906 -11.6762 5.9615 H 0 0 0 0 0 0 5.2112 -9.8714 7.3338 H 0 0 0 0 0 0 3.5889 -8.4823 8.5206 H 0 0 0 0 0 0 3.2621 -8.9925 3.5922 H 0 0 0 0 0 0 0.5430 -8.1523 4.3078 H 0 0 0 0 0 0 1.7109 -7.0578 3.5982 H 0 0 0 0 0 0 -0.2716 -5.8535 7.2606 H 0 0 0 0 0 0 -0.4249 -7.4955 6.6770 H 0 0 0 0 0 0 2.0398 -6.1636 7.8531 H 0 0 0 0 0 0 1.1958 -7.5759 8.4399 H 0 0 0 0 0 0 0.4285 -5.4227 2.7216 H 0 0 0 0 0 0 0.1673 -3.9338 3.6117 H 0 0 0 0 0 0 -0.8994 -5.9636 0.2223 H 0 0 0 0 0 0 -0.5284 -4.9342 -1.9821 H 0 0 0 0 0 0 -1.7769 -2.0680 1.8877 H 0 0 0 0 0 0 -1.9833 -0.2029 0.4991 H 0 0 0 0 0 0 -2.1023 -0.4017 -1.2267 H 0 0 0 0 0 0 0.3260 -0.1003 -1.5119 H 0 0 0 0 0 0 0.5903 -0.1736 0.2251 H 0 0 0 0 0 0 0.4369 1.9823 -0.7362 H 0 0 0 0 0 0 -0.5962 -2.9723 -3.2391 H 0 0 0 0 0 0 -2.9306 -5.9335 1.9165 H 0 0 0 0 0 0 -0.5543 -5.6892 4.5764 N 0 3 0 0 0 0 -1.1148 -5.1267 5.1976 H 0 0 0 0 0 0 -1.1400 -6.4498 4.2424 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 3 36 1 0 0 0 3 37 1 0 0 0 3 38 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 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 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 17 1 0 0 0 15 62 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 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 22 1 0 0 0 20 32 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 31 1 0 0 0 26 27 1 0 0 0 26 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC03936136 > 15_S_62_14_17_16 > 20_R_32_19_22_21 > 22.5548 > 9.16358e-05 > 1 > 15_S_62_14_17_16 > 20_R_32_19_22_21 > 15_S_62_14_17_16 > 20_R_32_19_22_21 > ZINC03936136-540 $$$$ ZINC03937878 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.2964 1.3906 0.5747 C 0 0 0 0 0 0 0.1509 -0.1021 0.2364 C 0 0 2 0 0 0 0.7433 -0.6733 0.9553 H 0 0 0 0 0 0 0.6777 -0.4042 -1.1581 C 0 0 0 0 0 0 0.0052 0.0840 -2.3013 C 0 0 0 0 0 0 0.4948 -0.2036 -3.5904 C 0 0 0 0 0 0 1.6582 -0.9814 -3.7444 C 0 0 0 0 0 0 2.3336 -1.4684 -2.6092 C 0 0 0 0 0 0 1.8457 -1.1797 -1.3198 C 0 0 0 0 0 0 -1.2375 -0.5295 0.3447 N 0 0 0 0 0 0 -1.8557 -0.8699 1.4812 C 0 0 0 0 0 0 -1.3402 -0.7577 2.5902 O 0 0 0 0 0 0 -3.2761 -1.3406 1.3351 C 0 0 0 0 0 0 -3.6978 -2.0664 0.1963 C 0 0 0 0 0 0 -5.0248 -2.5304 0.0974 C 0 0 0 0 0 0 -5.9425 -2.2812 1.1409 C 0 0 0 0 0 0 -5.5213 -1.5735 2.2858 C 0 0 0 0 0 0 -4.1963 -1.1083 2.3799 C 0 0 0 0 0 0 -7.3742 -2.7785 1.0517 C 0 0 0 0 0 0 -8.1309 -0.9512 -0.4312 C 0 0 0 0 0 0 -8.8939 0.3792 -0.4542 C 0 0 1 0 0 0 -8.7544 0.8622 -1.4236 H 0 0 0 0 0 0 -10.4015 0.1725 -0.1741 C 0 0 2 0 0 0 -10.9115 1.1318 -0.0661 H 0 0 0 0 0 0 -10.6638 -0.7209 1.0636 C 0 0 1 0 0 0 -11.7151 -1.0177 1.0682 H 0 0 0 0 0 0 -9.7801 -2.0023 1.0776 C 0 0 2 0 0 0 -10.0972 -2.6176 0.2328 H 0 0 0 0 0 0 -10.0282 -2.8428 2.3559 C 0 0 0 0 0 0 -9.3078 -2.2984 3.4472 O 0 0 0 0 0 0 -10.4602 0.0209 2.2549 O 0 0 0 0 0 0 -10.9656 -0.4804 -1.2876 O 0 0 0 0 0 0 -8.2863 1.2015 0.5191 O 0 0 0 0 0 0 1.3392 1.7019 0.5039 H 0 0 0 0 0 0 -0.2825 2.0199 -0.1011 H 0 0 0 0 0 0 -0.0351 1.5995 1.5926 H 0 0 0 0 0 0 -0.8795 0.6942 -2.1943 H 0 0 0 0 0 0 -0.0158 0.1779 -4.4629 H 0 0 0 0 0 0 2.0375 -1.1996 -4.7326 H 0 0 0 0 0 0 3.2295 -2.0614 -2.7274 H 0 0 0 0 0 0 2.3750 -1.5580 -0.4567 H 0 0 0 0 0 0 -1.7415 -0.6448 -0.5174 H 0 0 0 0 0 0 -3.0000 -2.2935 -0.5979 H 0 0 0 0 0 0 -5.3184 -3.0930 -0.7779 H 0 0 0 0 0 0 -6.1997 -1.3929 3.1091 H 0 0 0 0 0 0 -3.8739 -0.5791 3.2675 H 0 0 0 0 0 0 -7.4760 -3.5007 0.2401 H 0 0 0 0 0 0 -7.5412 -3.3343 1.9728 H 0 0 0 0 0 0 -7.0758 -0.7385 -0.6060 H 0 0 0 0 0 0 -8.4526 -1.5889 -1.2566 H 0 0 0 0 0 0 -11.0914 -2.8778 2.6010 H 0 0 0 0 0 0 -9.7236 -3.8804 2.2108 H 0 0 0 0 0 0 -9.7221 -1.4760 3.6998 H 0 0 0 0 0 0 -11.0933 0.7279 2.3023 H 0 0 0 0 0 0 -11.2742 0.1642 -1.9144 H 0 0 0 0 0 0 -8.5381 2.1077 0.3869 H 0 0 0 0 0 0 -8.3387 -1.6574 0.8624 N 0 3 1 0 0 0 -8.1377 -0.9755 1.5866 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 10 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 39 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 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 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 47 1 0 0 0 19 48 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 57 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 31 54 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 > ZINC03937878 > 2_R_10_4_1_3 > 21_S_33_23_20_22 > 23_R_32_25_21_24 > 25_R_31_23_27_26 > 27_S_57_25_29_28 > 57_S_27_20_19_58 > 27.9429 > 4.45333e-05 > 1 > 2_R_10_4_1_3 > 21_S_33_23_20_22 > 23_R_32_25_21_24 > 25_R_31_23_27_26 > 27_S_57_25_29_28 > 57_S_27_20_19_58 > 2_R_10_4_1_3 > 21_S_33_23_20_22 > 23_R_32_25_21_24 > 25_R_31_23_27_26 > 27_S_57_25_29_28 > 57_S_27_20_19_58 > ZINC03937878-541 $$$$ ZINC03938550 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1204 -8.1025 1.9583 C 0 0 0 0 0 0 3.1195 -6.6752 2.4912 C 0 0 0 0 0 0 2.1810 -5.7714 1.9515 C 0 0 0 0 0 0 2.1805 -4.4059 2.3228 C 0 0 0 0 0 0 3.1228 -3.9608 3.2745 C 0 0 0 0 0 0 4.0467 -4.8607 3.8396 C 0 0 0 0 0 0 4.0457 -6.2220 3.4691 C 0 0 0 0 0 0 5.0462 -7.1413 4.1132 C 0 0 0 0 0 0 6.2383 -7.0562 3.8186 O 0 0 0 0 0 0 4.5771 -8.0227 5.0223 N 0 0 0 0 0 0 3.2154 -8.0520 5.5845 C 0 0 0 0 0 0 3.2872 -9.1430 6.6173 C 0 0 0 0 0 0 4.5030 -9.6776 6.6697 C 0 0 0 0 0 0 5.4287 -9.0235 5.6811 C 0 0 0 0 0 0 1.1918 -3.4363 1.7345 C 0 0 0 0 0 0 0.9366 -2.3766 2.3241 O 0 0 0 0 0 0 0.6646 -3.8105 0.5570 N 0 0 0 0 0 0 -0.2382 -3.1842 -0.4246 C 0 0 2 0 0 0 -1.2324 -3.5031 -0.1057 H 0 0 0 0 0 0 -0.0477 -3.8188 -1.8225 C 0 0 0 0 0 0 -0.0734 -5.3046 -1.7218 C 0 0 0 0 0 0 -0.7874 -7.2396 -1.3455 N 0 0 0 0 0 0 0.5482 -7.2563 -1.2650 N 0 0 0 0 0 0 1.0287 -6.0290 -1.4879 N 0 0 0 0 0 0 -0.2776 -1.6558 -0.4032 C 0 0 0 0 0 0 0.3468 -0.8525 -1.3855 C 0 0 0 0 0 0 0.4008 0.5485 -1.2233 C 0 0 0 0 0 0 -0.1002 1.1477 -0.0479 C 0 0 0 0 0 0 -0.7064 0.3380 0.9361 C 0 0 0 0 0 0 -0.8881 -1.0345 0.6983 C 0 0 0 0 0 0 -1.0233 0.8406 2.2623 C 0 0 0 0 0 0 -1.6915 1.9819 2.4285 N 0 0 0 0 0 0 4.1351 -8.4706 1.8057 H 0 0 0 0 0 0 2.5991 -8.7800 2.6323 H 0 0 0 0 0 0 2.6171 -8.1529 0.9904 H 0 0 0 0 0 0 1.4712 -6.1472 1.2256 H 0 0 0 0 0 0 3.1432 -2.9225 3.5714 H 0 0 0 0 0 0 4.7660 -4.5056 4.5638 H 0 0 0 0 0 0 2.9593 -7.0987 6.0487 H 0 0 0 0 0 0 2.4641 -8.2922 4.8335 H 0 0 0 0 0 0 2.4397 -9.4339 7.2215 H 0 0 0 0 0 0 4.8166 -10.4786 7.3239 H 0 0 0 0 0 0 5.8068 -9.7493 4.9596 H 0 0 0 0 0 0 6.2722 -8.5536 6.1892 H 0 0 0 0 0 0 0.9643 -4.7328 0.2348 H 0 0 0 0 0 0 -0.8256 -3.4627 -2.4981 H 0 0 0 0 0 0 0.8987 -3.4982 -2.2564 H 0 0 0 0 0 0 0.8160 -1.2958 -2.2515 H 0 0 0 0 0 0 0.8929 1.1515 -1.9741 H 0 0 0 0 0 0 0.0455 2.2061 0.1157 H 0 0 0 0 0 0 -1.3543 -1.6614 1.4476 H 0 0 0 0 0 0 -0.7855 0.3744 4.2820 H 0 0 0 0 0 0 -2.0418 2.4486 1.6031 H 0 0 0 0 0 0 -1.9158 2.3582 3.3355 H 0 0 0 0 0 0 -1.2104 -6.0007 -1.6235 N 0 5 0 0 0 0 -0.6149 0.1374 3.3197 N 0 3 0 0 0 0 -0.0636 -0.7043 3.1167 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 15 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 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 39 1 0 0 0 11 40 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 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 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 24 2 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 55 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 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 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 56 2 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 52 56 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03938550 > 18_R_17_25_20_19 > -42.417 > 0.000125902 > 1 > 18_R_17_25_20_19 > 18_R_17_25_20_19 > ZINC03938550-542 $$$$ ZINC03938551 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.5009 -2.1435 -0.8439 C 0 0 0 0 0 0 3.2216 -2.2870 -0.0292 C 0 0 0 0 0 0 2.6767 -3.5825 0.0742 C 0 0 0 0 0 0 1.5022 -3.8277 0.8220 C 0 0 0 0 0 0 0.8973 -2.7572 1.5121 C 0 0 0 0 0 0 1.4318 -1.4582 1.4147 C 0 0 0 0 0 0 2.5732 -1.2016 0.6242 C 0 0 0 0 0 0 3.0618 0.2181 0.5271 C 0 0 0 0 0 0 3.4957 0.7832 1.5317 O 0 0 0 0 0 0 2.9708 0.8306 -0.6744 N 0 0 0 0 0 0 2.2872 0.3150 -1.8631 C 0 0 0 0 0 0 2.0921 1.5222 -2.7817 C 0 0 0 0 0 0 3.2268 2.4631 -2.3972 C 0 0 0 0 0 0 3.4419 2.1944 -0.9062 C 0 0 0 0 0 0 0.9208 -5.2094 0.9107 C 0 0 0 0 0 0 0.2668 -5.5512 1.9060 O 0 0 0 0 0 0 1.1589 -5.9714 -0.1684 N 0 0 0 0 0 0 0.7680 -7.3152 -0.6293 C 0 0 2 0 0 0 1.6181 -7.9412 -0.3515 H 0 0 0 0 0 0 0.7313 -7.3572 -2.1768 C 0 0 0 0 0 0 1.9587 -6.7248 -2.7395 C 0 0 0 0 0 0 2.0337 -5.4121 -2.9988 N 0 5 0 0 0 0 3.3309 -5.2226 -3.2589 N 0 0 0 0 0 0 3.9894 -6.3805 -3.1347 N 0 0 0 0 0 0 3.1372 -7.3535 -2.7906 N 0 0 0 0 0 0 -0.4358 -7.9407 0.0772 C 0 0 0 0 0 0 -1.6826 -8.1560 -0.5550 C 0 0 0 0 0 0 -2.7913 -8.5960 0.2000 C 0 0 0 0 0 0 -2.6821 -8.7525 1.5984 C 0 0 0 0 0 0 -1.4380 -8.5243 2.2237 C 0 0 0 0 0 0 -0.3060 -8.2364 1.4437 C 0 0 0 0 0 0 -1.3037 -8.4260 3.6678 C 0 0 0 0 0 0 -0.4860 -7.2040 5.1493 H 0 0 0 0 0 0 -1.8227 -9.3503 4.4759 N 0 0 0 0 0 0 5.0008 -1.1849 -0.7153 H 0 0 0 0 0 0 5.2115 -2.9188 -0.5552 H 0 0 0 0 0 0 4.2861 -2.2853 -1.9040 H 0 0 0 0 0 0 3.1779 -4.3900 -0.4461 H 0 0 0 0 0 0 0.0118 -2.9279 2.1066 H 0 0 0 0 0 0 0.9521 -0.6429 1.9375 H 0 0 0 0 0 0 2.9166 -0.4278 -2.3524 H 0 0 0 0 0 0 1.3349 -0.1609 -1.6224 H 0 0 0 0 0 0 1.1328 1.9957 -2.5678 H 0 0 0 0 0 0 2.1029 1.2531 -3.8388 H 0 0 0 0 0 0 3.0035 3.5087 -2.6118 H 0 0 0 0 0 0 4.1275 2.1941 -2.9514 H 0 0 0 0 0 0 2.8501 2.8815 -0.2991 H 0 0 0 0 0 0 4.4887 2.3111 -0.6205 H 0 0 0 0 0 0 1.7077 -5.4960 -0.8892 H 0 0 0 0 0 0 0.6339 -8.3884 -2.5169 H 0 0 0 0 0 0 -0.1503 -6.8328 -2.5441 H 0 0 0 0 0 0 -1.8150 -7.9595 -1.6088 H 0 0 0 0 0 0 -3.7437 -8.7427 -0.2908 H 0 0 0 0 0 0 -3.5637 -8.9792 2.1813 H 0 0 0 0 0 0 0.6529 -8.0667 1.9164 H 0 0 0 0 0 0 -2.2444 -10.1656 4.0528 H 0 0 0 0 0 0 -1.7519 -9.3008 5.4795 H 0 0 0 0 0 0 -0.6575 -7.3740 4.1730 N 0 3 0 0 0 0 -0.3281 -6.6760 3.4947 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 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 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 45 1 0 0 0 13 46 1 0 0 0 14 47 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 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 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 34 1 0 0 0 32 58 2 0 0 0 33 58 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 22 -1 58 1 M END > ZINC03938551 > 18_R_17_26_20_19 > -42.7714 > 8.05311e-05 > 1 > 18_R_17_26_20_19 > 18_R_17_26_20_19 > ZINC03938551-543 $$$$ ZINC03941637 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.2756 -1.1774 1.8600 C 0 0 0 0 0 0 1.1112 0.2668 1.3737 C 0 0 0 0 0 0 -0.0978 0.9683 2.0170 C 0 0 0 0 0 0 -0.3103 2.4156 1.5003 C 0 0 1 0 0 0 -0.4661 2.3387 0.4240 H 0 0 0 0 0 0 -1.5557 3.0161 2.1704 C 0 0 0 0 0 0 -2.6177 3.0075 1.5499 O 0 0 0 0 0 0 -1.3868 3.6444 3.3596 N 0 0 0 0 0 0 -0.1275 3.5365 4.1300 C 0 0 0 0 0 0 1.1528 3.3465 3.2669 C 0 0 0 0 0 0 0.8121 3.3194 1.8352 N 0 0 0 0 0 0 1.2410 4.3466 1.0499 C 0 0 0 0 0 0 2.3111 4.9160 1.2620 O 0 0 0 0 0 0 0.2810 4.8371 0.0598 C 0 0 0 0 0 0 0.5558 5.9248 -0.6880 C 0 0 0 0 0 0 -0.3569 6.5535 -1.6592 C 0 0 0 0 0 0 -0.0136 7.8047 -2.2154 C 0 0 0 0 0 0 -0.9050 8.4555 -3.0931 C 0 0 0 0 0 0 -2.1388 7.8485 -3.3996 C 0 0 0 0 0 0 -1.6047 5.9905 -2.0149 C 0 0 0 0 0 0 -3.0405 8.4288 -4.2019 N 0 0 0 0 0 0 -2.3462 4.6597 3.8088 C 0 0 0 0 0 0 -2.3598 5.8701 2.8807 C 0 0 0 0 0 0 -1.2582 6.7496 2.8626 C 0 0 0 0 0 0 -1.2363 7.8421 1.9752 C 0 0 0 0 0 0 -2.3240 8.0571 1.0986 C 0 0 0 0 0 0 -3.4363 7.1803 1.1040 C 0 0 0 0 0 0 -3.4347 6.0921 1.9961 C 0 0 0 0 0 0 -4.4602 7.3664 0.2558 N 0 0 0 0 0 0 -4.4092 8.4210 -0.5431 C 0 0 0 0 0 0 -3.4060 9.2874 -0.6601 N 0 0 0 0 0 0 -2.3809 9.1194 0.1791 C 0 0 0 0 0 0 -1.4002 10.0194 0.0465 N 0 0 0 0 0 0 1.4278 -1.2185 2.9391 H 0 0 0 0 0 0 0.3978 -1.7795 1.6225 H 0 0 0 0 0 0 2.1371 -1.6514 1.3881 H 0 0 0 0 0 0 2.0263 0.8189 1.5917 H 0 0 0 0 0 0 1.0041 0.2680 0.2881 H 0 0 0 0 0 0 -0.9916 0.3868 1.7818 H 0 0 0 0 0 0 -0.0156 0.9269 3.1031 H 0 0 0 0 0 0 -0.2277 2.6989 4.8219 H 0 0 0 0 0 0 0.0104 4.4172 4.7585 H 0 0 0 0 0 0 1.6681 2.4240 3.5362 H 0 0 0 0 0 0 1.8639 4.1361 3.5194 H 0 0 0 0 0 0 -0.6778 4.3677 -0.0622 H 0 0 0 0 0 0 1.5209 6.4013 -0.5697 H 0 0 0 0 0 0 0.9201 8.2797 -1.9505 H 0 0 0 0 0 0 -0.6327 9.4235 -3.4888 H 0 0 0 0 0 0 -1.9793 5.0473 -1.6372 H 0 0 0 0 0 0 -2.9212 9.3805 -4.5193 H 0 0 0 0 0 0 -3.9580 8.0391 -4.3563 H 0 0 0 0 0 0 -3.3424 4.2147 3.8505 H 0 0 0 0 0 0 -2.1338 4.9890 4.8266 H 0 0 0 0 0 0 -0.4196 6.5844 3.5274 H 0 0 0 0 0 0 -0.3801 8.4994 1.9725 H 0 0 0 0 0 0 -4.2725 5.4098 1.9798 H 0 0 0 0 0 0 -5.2457 8.5586 -1.2121 H 0 0 0 0 0 0 -1.7164 10.8874 -0.3596 H 0 0 0 0 0 0 -0.8438 10.1603 0.8763 H 0 0 0 0 0 0 -2.4313 6.6448 -2.8639 N 0 3 0 0 0 0 -3.3224 6.1884 -3.0715 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 11 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 22 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 2 0 0 0 12 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 20 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 21 1 0 0 0 19 60 2 0 0 0 20 49 1 0 0 0 20 60 1 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 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 32 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 56 1 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 32 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 > ZINC03941637 > 4_S_11_6_3_5 > -70.3482 > 0.000112382 > 1 > 4_S_11_6_3_5 > 4_S_11_6_3_5 > ZINC03941637-544 $$$$ ZINC03944062 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.3353 2.8823 1.0031 C 0 0 0 0 0 0 1.1122 1.6004 1.4108 S 0 0 0 0 0 0 0.1549 2.1238 2.3921 O 0 0 0 0 0 0 1.8018 0.3219 1.6120 O 0 0 0 0 0 0 0.2431 1.3931 -0.0611 N 0 0 0 0 0 0 -0.8855 2.0008 -0.4709 C 0 0 0 0 0 0 -1.2038 3.3209 -0.0847 C 0 0 0 0 0 0 -2.3943 3.9253 -0.5287 C 0 0 0 0 0 0 -3.2781 3.2164 -1.3627 C 0 0 0 0 0 0 -2.9705 1.8968 -1.7604 C 0 0 0 0 0 0 -1.7702 1.2988 -1.3179 C 0 0 0 0 0 0 -3.9269 1.1205 -2.6454 C 0 0 2 0 0 0 -3.7107 0.0551 -2.5376 H 0 0 0 0 0 0 -3.8153 1.5357 -4.1208 C 0 0 0 0 0 0 -5.1334 1.4475 -6.2338 C 0 0 0 0 0 0 -6.3322 0.7637 -6.9043 C 0 0 0 0 0 0 -6.5570 1.2530 -8.2529 N 0 0 0 0 0 0 -7.4957 0.8153 -9.1172 C 0 0 0 0 0 0 -8.3954 -0.2200 -8.7808 C 0 0 0 0 0 0 -9.3627 -0.6518 -9.7083 C 0 0 0 0 0 0 -9.4588 -0.0660 -10.9897 C 0 0 0 0 0 0 -10.3025 -0.2621 -12.1403 C 0 0 0 0 0 0 -11.3799 -1.1207 -12.4598 C 0 0 0 0 0 0 -12.0103 -1.0564 -13.7180 C 0 0 0 0 0 0 -11.5717 -0.1285 -14.6809 C 0 0 0 0 0 0 -10.5016 0.7363 -14.3862 C 0 0 0 0 0 0 -9.8724 0.6707 -13.1277 C 0 0 0 0 0 0 -8.8125 1.4108 -12.6149 N 0 0 0 0 0 0 -8.3233 2.1410 -13.1109 H 0 0 0 0 0 0 -8.5473 0.9774 -11.3183 C 0 0 0 0 0 0 -7.5784 1.4117 -10.3921 C 0 0 0 0 0 0 -5.2811 1.3180 -2.2888 O 0 0 0 0 0 0 1.8269 3.8023 0.7285 H 0 0 0 0 0 0 2.9466 3.0555 1.8876 H 0 0 0 0 0 0 2.9669 2.5325 0.1900 H 0 0 0 0 0 0 0.3722 0.4498 -0.3905 H 0 0 0 0 0 0 -0.5505 3.8798 0.5693 H 0 0 0 0 0 0 -2.6315 4.9323 -0.2145 H 0 0 0 0 0 0 -4.1946 3.6931 -1.6823 H 0 0 0 0 0 0 -1.5324 0.2864 -1.6118 H 0 0 0 0 0 0 -3.8982 2.6217 -4.1994 H 0 0 0 0 0 0 -2.8461 1.2558 -4.5374 H 0 0 0 0 0 0 -5.3039 2.5246 -6.1784 H 0 0 0 0 0 0 -4.2320 1.2912 -6.8296 H 0 0 0 0 0 0 -6.1731 -0.3154 -6.9527 H 0 0 0 0 0 0 -7.2409 0.9296 -6.3216 H 0 0 0 0 0 0 -6.0006 2.0277 -8.5908 H 0 0 0 0 0 0 -8.3673 -0.7007 -7.8157 H 0 0 0 0 0 0 -10.0465 -1.4438 -9.4413 H 0 0 0 0 0 0 -11.7238 -1.8359 -11.7277 H 0 0 0 0 0 0 -12.8322 -1.7204 -13.9443 H 0 0 0 0 0 0 -12.0566 -0.0805 -15.6455 H 0 0 0 0 0 0 -10.1685 1.4470 -15.1282 H 0 0 0 0 0 0 -6.9035 2.2051 -10.6757 H 0 0 0 0 0 0 -5.3493 1.2418 -1.3407 H 0 0 0 0 0 0 -4.9192 0.9121 -4.8766 N 0 3 0 0 0 0 -5.7311 1.0957 -4.2926 H 0 0 0 0 0 0 -4.7875 -0.0872 -4.9097 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 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 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 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 18 31 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 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 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 30 1 0 0 0 30 31 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 M CHG 1 56 1 M END > ZINC03944062 > 12_R_32_14_10_13 > -41.7624 > 9.88838e-05 > 1 > 12_R_32_14_10_13 > 12_R_32_14_10_13 > ZINC03944062-545 $$$$ ZINC03948081 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.6372 1.6574 -5.4434 C 0 0 0 0 0 0 7.2711 1.6589 -4.0336 C 0 0 0 0 0 0 7.2580 3.0785 -3.4345 C 0 0 0 0 0 0 6.6249 0.6660 -3.0601 C 0 0 0 0 0 0 7.1928 0.4882 -1.9856 O 0 0 0 0 0 0 5.6444 -0.1298 -3.5142 N 0 0 0 0 0 0 5.4888 -1.5637 -3.2093 C 0 0 2 0 0 0 4.6308 -1.9098 -3.7872 H 0 0 0 0 0 0 5.1715 -1.7865 -1.7147 C 0 0 0 0 0 0 4.0193 -1.0196 -1.4091 O 0 0 0 0 0 0 3.6909 -1.0320 -0.0275 C 0 0 0 0 0 0 2.4658 -0.1882 0.2696 C 0 0 0 0 0 0 1.4215 -0.0890 -0.6745 C 0 0 0 0 0 0 0.2765 0.6802 -0.3880 C 0 0 0 0 0 0 0.1686 1.3493 0.8464 C 0 0 0 0 0 0 1.2043 1.2465 1.7950 C 0 0 0 0 0 0 2.3491 0.4769 1.5085 C 0 0 0 0 0 0 6.7034 -2.3327 -3.7052 C 0 0 0 0 0 0 7.8606 -1.8080 -4.1410 N 0 0 0 0 0 0 8.7104 -2.8229 -4.5134 N 0 0 0 0 0 0 8.0640 -3.9755 -4.3186 C 0 0 0 0 0 0 6.7738 -3.6959 -3.8172 N 0 0 0 0 0 0 5.8589 -4.6745 -3.5429 C 0 0 0 0 0 0 6.2066 -5.9930 -3.7439 C 0 0 0 0 0 0 7.4959 -6.3244 -4.2339 C 0 0 0 0 0 0 8.4110 -5.3339 -4.5206 C 0 0 0 0 0 0 5.2444 -7.0457 -3.4531 C 0 0 0 0 0 0 4.4773 -7.8761 -3.2209 N 0 0 0 0 0 0 5.6001 1.9971 -5.4126 H 0 0 0 0 0 0 7.1667 2.3317 -6.1181 H 0 0 0 0 0 0 6.6486 0.6681 -5.9054 H 0 0 0 0 0 0 7.6800 3.1084 -2.4277 H 0 0 0 0 0 0 7.8197 3.7850 -4.0469 H 0 0 0 0 0 0 6.2381 3.4605 -3.3585 H 0 0 0 0 0 0 5.1444 0.1765 -4.3341 H 0 0 0 0 0 0 6.0109 -1.5057 -1.0781 H 0 0 0 0 0 0 4.9667 -2.8369 -1.5093 H 0 0 0 0 0 0 4.5337 -0.6544 0.5542 H 0 0 0 0 0 0 3.4957 -2.0532 0.3034 H 0 0 0 0 0 0 1.4963 -0.6055 -1.6199 H 0 0 0 0 0 0 -0.5222 0.7536 -1.1121 H 0 0 0 0 0 0 -0.7112 1.9367 1.0685 H 0 0 0 0 0 0 1.1177 1.7550 2.7447 H 0 0 0 0 0 0 3.1355 0.3990 2.2453 H 0 0 0 0 0 0 4.8800 -4.3836 -3.1787 H 0 0 0 0 0 0 7.7661 -7.3667 -4.3907 H 0 0 0 0 0 0 9.3983 -5.5708 -4.9027 H 0 0 0 0 0 0 8.9584 1.0833 -3.1339 H 0 0 0 0 0 0 8.6282 0.1861 -4.4316 H 0 0 0 0 0 0 8.6521 1.1460 -4.0981 N 0 3 0 0 0 0 9.2718 1.7162 -4.6482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 50 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 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 36 1 0 0 0 9 37 1 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 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 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 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 27 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 3 0 0 0 48 50 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03948081 > 7_S_6_9_18_8 > -18.7573 > 8.86094e-05 > 1 > 7_S_6_9_18_8 > 7_S_6_9_18_8 > ZINC03948081-546 $$$$ ZINC03948981 3D Structure written by MMmdl. 62 63 0 0 1 0 999 V2000 1.2894 9.6296 -0.1596 C 0 0 0 0 0 0 1.1632 8.4468 0.8084 C 0 0 0 0 0 0 1.9381 7.2092 0.3341 C 0 0 0 0 0 0 1.8094 6.0303 1.3071 C 0 0 0 0 0 0 2.5452 4.9276 0.8056 O 0 0 0 0 0 0 2.5726 3.7956 1.5090 C 0 0 0 0 0 0 1.9734 3.5965 2.5626 O 0 0 0 0 0 0 3.3709 2.8923 0.8497 N 0 0 0 0 0 0 3.7638 1.6027 1.4115 C 0 0 1 0 0 0 2.9407 1.1965 2.0019 H 0 0 0 0 0 0 4.1222 0.6451 0.2566 C 0 0 0 0 0 0 3.0969 0.6794 -0.7822 N 0 0 0 0 0 0 3.2098 0.0738 -1.9675 C 0 0 0 0 0 0 4.1871 -0.6006 -2.2808 O 0 0 0 0 0 0 2.0582 0.2412 -2.9554 C 0 0 0 0 0 0 2.4344 1.1897 -4.1046 C 0 0 1 0 0 0 3.4543 0.9980 -4.4496 H 0 0 0 0 0 0 1.4833 1.1732 -5.2845 C 0 0 0 0 0 0 1.5991 2.5866 -5.7513 C 0 0 0 0 0 0 2.0728 3.3277 -4.8421 N 0 0 0 0 0 0 2.3419 2.5487 -3.6932 O 0 0 0 0 0 0 1.2512 3.0693 -7.1137 C 0 0 0 0 0 0 0.5641 2.2328 -8.0233 C 0 0 0 0 0 0 0.2359 2.6993 -9.3143 C 0 0 0 0 0 0 0.5864 4.0103 -9.7095 C 0 0 0 0 0 0 1.2688 4.8497 -8.8009 C 0 0 0 0 0 0 1.5981 4.3812 -7.5125 C 0 0 0 0 0 0 0.2445 4.4976 -11.0461 C 0 0 0 0 0 0 0.4590 3.7351 -12.1184 N 0 0 0 0 0 0 5.0061 1.7811 2.3041 C 0 0 0 0 0 0 5.7502 2.7629 2.2724 O 0 0 0 0 0 0 5.1786 0.7096 3.0867 O 0 0 0 0 0 0 6.2714 0.6855 3.9882 C 0 0 0 0 0 0 2.3296 9.9361 -0.2758 H 0 0 0 0 0 0 0.9011 9.3776 -1.1468 H 0 0 0 0 0 0 0.7306 10.4918 0.2058 H 0 0 0 0 0 0 0.1093 8.1940 0.9329 H 0 0 0 0 0 0 1.5242 8.7485 1.7929 H 0 0 0 0 0 0 2.9926 7.4616 0.2141 H 0 0 0 0 0 0 1.5779 6.9052 -0.6494 H 0 0 0 0 0 0 0.7616 5.7503 1.4270 H 0 0 0 0 0 0 2.1892 6.3088 2.2915 H 0 0 0 0 0 0 3.8600 3.2445 0.0420 H 0 0 0 0 0 0 4.2312 -0.3757 0.6282 H 0 0 0 0 0 0 5.0822 0.9195 -0.1883 H 0 0 0 0 0 0 2.2882 1.2554 -0.6011 H 0 0 0 0 0 0 1.8367 -0.7491 -3.3542 H 0 0 0 0 0 0 1.1557 0.5833 -2.4481 H 0 0 0 0 0 0 1.7904 0.4565 -6.0459 H 0 0 0 0 0 0 0.4551 0.9739 -4.9812 H 0 0 0 0 0 0 0.2760 1.2304 -7.7370 H 0 0 0 0 0 0 -0.3020 2.0465 -9.9889 H 0 0 0 0 0 0 1.5599 5.8525 -9.0843 H 0 0 0 0 0 0 2.1258 5.0335 -6.8275 H 0 0 0 0 0 0 -0.5181 6.1036 -12.1063 H 0 0 0 0 0 0 0.9332 2.8499 -11.9941 H 0 0 0 0 0 0 0.2227 4.0169 -13.0581 H 0 0 0 0 0 0 6.2089 1.5129 4.6965 H 0 0 0 0 0 0 6.2684 -0.2469 4.5524 H 0 0 0 0 0 0 7.2191 0.7574 3.4528 H 0 0 0 0 0 0 -0.2856 5.7102 -11.2066 N 0 3 0 0 0 0 -0.5046 6.2532 -10.3809 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 6 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 1 0 0 0 9 11 1 0 0 0 9 30 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 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 16 21 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 2 0 0 0 19 22 1 0 0 0 20 21 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 28 61 2 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 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 55 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03948981 > 9_S_8_30_11_10 > 16_R_21_15_18_17 > -40.2626 > 0.000122528 > 1 > 9_S_8_30_11_10 > 16_R_21_15_18_17 > 9_S_8_30_11_10 > 16_R_21_15_18_17 > ZINC03948981-547 $$$$ ZINC03955215 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.1660 0.8888 -1.2608 C 0 0 0 0 0 0 0.9003 0.2989 -1.4399 C 0 0 0 0 0 0 -0.2530 0.9415 -0.9500 C 0 0 0 0 0 0 -0.1437 2.1776 -0.2785 C 0 0 0 0 0 0 1.1265 2.7663 -0.1001 C 0 0 0 0 0 0 2.2789 2.1218 -0.5905 C 0 0 0 0 0 0 -1.3862 2.8717 0.2390 C 0 0 0 0 0 0 -2.0357 3.7428 -0.8494 C 0 0 0 0 0 0 -3.3033 4.4804 -0.3740 C 0 0 2 0 0 0 -4.0078 3.7735 0.0712 H 0 0 0 0 0 0 -3.9537 5.1767 -1.5948 C 0 0 0 0 0 0 -3.7218 6.3766 -1.8215 O 0 0 0 0 0 0 -4.7993 4.4491 -2.3393 N 0 0 0 0 0 0 -5.5185 4.9120 -3.4678 C 0 0 0 0 0 0 -4.9093 5.7190 -4.4549 C 0 0 0 0 0 0 -5.6644 6.1854 -5.5450 C 0 0 0 0 0 0 -7.0177 5.8310 -5.7032 C 0 0 0 0 0 0 -7.6092 4.9866 -4.7272 C 0 0 0 0 0 0 -6.8653 4.5248 -3.6212 C 0 0 0 0 0 0 -8.9595 4.6162 -4.8870 C 0 0 0 0 0 0 -9.6629 5.1112 -5.9982 C 0 0 0 0 0 0 -8.9951 5.9511 -6.9053 C 0 0 0 0 0 0 -7.7061 6.3136 -6.7510 N 0 0 0 0 0 0 -2.9178 5.5142 0.5932 N 0 0 0 0 0 0 -3.7977 6.1325 1.3913 C 0 0 0 0 0 0 -4.9030 5.6722 1.6648 O 0 0 0 0 0 0 -3.5012 7.5806 1.8071 C 0 0 1 0 0 0 -2.6581 7.5937 2.5003 H 0 0 0 0 0 0 -3.2614 8.4852 0.5792 C 0 0 0 0 0 0 -4.6882 8.7503 0.0908 C 0 0 1 0 0 0 -5.1155 7.8237 -0.2975 H 0 0 0 0 0 0 -5.4118 8.9924 1.4306 C 0 0 0 0 0 0 -4.8453 9.7890 -1.0436 C 0 0 0 0 0 0 3.0509 0.3919 -1.6334 H 0 0 0 0 0 0 0.8174 -0.6505 -1.9503 H 0 0 0 0 0 0 -1.2168 0.4740 -1.0916 H 0 0 0 0 0 0 1.2309 3.7087 0.4162 H 0 0 0 0 0 0 3.2536 2.5675 -0.4501 H 0 0 0 0 0 0 -2.0899 2.1165 0.5930 H 0 0 0 0 0 0 -1.1180 3.4692 1.1109 H 0 0 0 0 0 0 -1.3022 4.4528 -1.2363 H 0 0 0 0 0 0 -2.2849 3.0928 -1.6911 H 0 0 0 0 0 0 -5.0029 3.5074 -2.0309 H 0 0 0 0 0 0 -3.8600 5.9709 -4.3977 H 0 0 0 0 0 0 -5.2082 6.7882 -6.3163 H 0 0 0 0 0 0 -7.3433 3.8814 -2.8961 H 0 0 0 0 0 0 -9.4528 3.9639 -4.1809 H 0 0 0 0 0 0 -10.6986 4.8462 -6.1675 H 0 0 0 0 0 0 -9.5080 6.3459 -7.7711 H 0 0 0 0 0 0 -2.0130 5.9309 0.4287 H 0 0 0 0 0 0 -2.7805 9.4157 0.8885 H 0 0 0 0 0 0 -2.6177 8.0357 -0.1777 H 0 0 0 0 0 0 -6.4766 8.7556 1.3756 H 0 0 0 0 0 0 -5.3216 10.0367 1.7369 H 0 0 0 0 0 0 -5.9023 10.0363 -1.1637 H 0 0 0 0 0 0 -4.3304 10.7223 -0.8072 H 0 0 0 0 0 0 -4.7230 8.3178 -2.5063 H 0 0 0 0 0 0 -4.6412 9.8485 -3.1040 H 0 0 0 0 0 0 -4.7223 8.1355 2.4399 N 0 3 0 0 0 0 -4.5275 8.6166 3.3075 H 0 0 0 0 0 0 -5.2811 7.3017 2.6257 H 0 0 0 0 0 0 -4.3575 9.2502 -2.3382 N 0 3 0 0 0 0 -3.3501 9.1752 -2.3490 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 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 11 1 0 0 0 9 24 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 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 23 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 48 1 0 0 0 22 23 1 0 0 0 22 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 59 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 32 1 0 0 0 30 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 59 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 62 1 0 0 0 57 62 1 0 0 0 58 62 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 62 63 1 0 0 0 M CHG 2 59 1 62 1 M END > ZINC03955215 > 9_R_24_11_8_10 > 27_R_59_25_29_28 > 30_R_32_33_29_31 > 22.5186 > 0.000102833 > 1 > 9_R_24_11_8_10 > 27_R_59_25_29_28 > 30_R_32_33_29_31 > 9_R_24_11_8_10 > 27_R_59_25_29_28 > 30_R_32_33_29_31 > ZINC03955215-548 $$$$ ZINC03959453 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0629 7.9260 2.2950 C 0 0 0 0 0 0 0.2366 6.5731 2.9849 C 0 0 0 0 0 0 -1.0560 6.0207 3.1980 O 0 0 0 0 0 0 -1.0993 4.7811 3.9076 C 0 0 1 0 0 0 -0.4997 4.9117 4.8103 H 0 0 0 0 0 0 -2.5097 4.3953 4.3392 C 0 0 0 0 0 0 -3.6444 4.7105 3.5580 C 0 0 0 0 0 0 -4.9298 4.3278 3.9901 C 0 0 0 0 0 0 -5.1212 3.6107 5.1941 C 0 0 0 0 0 0 -3.9745 3.2769 5.9513 C 0 0 0 0 0 0 -2.6862 3.6555 5.5269 C 0 0 0 0 0 0 -1.6073 3.2765 6.2560 F 0 0 0 0 0 0 -6.4743 3.2095 5.6397 C 0 0 0 0 0 0 -6.8572 3.1720 6.9955 C 0 0 0 0 0 0 -8.0818 2.7952 7.3979 N 0 0 0 0 0 0 -8.9280 2.4601 6.4491 C 0 0 0 0 0 0 -8.7205 2.4573 5.1506 N 0 0 0 0 0 0 -7.4962 2.8322 4.7458 C 0 0 0 0 0 0 -10.1572 2.0691 6.8574 N 0 0 0 0 0 0 -3.5263 5.3640 2.3785 F 0 0 0 0 0 0 -0.5071 3.6212 3.0831 C 0 0 0 0 0 0 -0.5138 3.6611 1.8539 O 0 0 0 0 0 0 0.0046 2.5980 3.7909 N 0 0 0 0 0 0 0.6019 1.3352 3.3396 C 0 0 0 0 0 0 0.5235 1.0320 1.8487 C 0 0 0 0 0 0 -0.6203 0.4022 1.3141 C 0 0 0 0 0 0 -0.7404 0.2101 -0.0771 C 0 0 0 0 0 0 0.2821 0.6565 -0.9439 C 0 0 0 0 0 0 1.4390 1.2637 -0.4063 C 0 0 0 0 0 0 1.5597 1.4465 0.9856 C 0 0 0 0 0 0 0.1304 0.5237 -2.3892 C 0 0 0 0 0 0 0.3868 1.5613 -3.1853 N 0 0 0 0 0 0 1.0270 8.3998 2.1104 H 0 0 0 0 0 0 -0.4446 7.8111 1.3369 H 0 0 0 0 0 0 -0.5321 8.6034 2.9079 H 0 0 0 0 0 0 0.7526 6.7074 3.9367 H 0 0 0 0 0 0 0.8528 5.9236 2.3626 H 0 0 0 0 0 0 -5.7719 4.6061 3.3728 H 0 0 0 0 0 0 -4.0645 2.7086 6.8661 H 0 0 0 0 0 0 -6.1661 3.4489 7.7780 H 0 0 0 0 0 0 -7.3264 2.8173 3.6793 H 0 0 0 0 0 0 -10.8812 2.0391 6.1594 H 0 0 0 0 0 0 -10.4099 2.2831 7.8078 H 0 0 0 0 0 0 -0.0709 2.7057 4.7942 H 0 0 0 0 0 0 0.1273 0.5206 3.8882 H 0 0 0 0 0 0 1.6489 1.3284 3.6457 H 0 0 0 0 0 0 -1.4271 0.1051 1.9699 H 0 0 0 0 0 0 -1.6428 -0.2368 -0.4711 H 0 0 0 0 0 0 2.2345 1.6076 -1.0532 H 0 0 0 0 0 0 2.4287 1.9479 1.3889 H 0 0 0 0 0 0 -0.4101 -0.7652 -3.9142 H 0 0 0 0 0 0 0.5901 2.4502 -2.7433 H 0 0 0 0 0 0 0.3123 1.5331 -4.1902 H 0 0 0 0 0 0 -0.2687 -0.6299 -2.9250 N 0 3 0 0 0 0 -0.4002 -1.4209 -2.3082 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 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 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 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 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 30 2 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 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 54 2 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03959453 > 4_S_3_21_6_5 > -129.013 > 0.000145047 > 1 > 4_S_3_21_6_5 > 4_S_3_21_6_5 > ZINC03959453-549 $$$$ ZINC03959458 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8284 -0.1459 -2.7430 C 0 0 0 0 0 0 -4.0379 -0.9931 -1.7460 C 0 0 0 0 0 0 -4.9656 -1.7661 -0.9955 O 0 0 0 0 0 0 -4.4114 -2.5762 0.0431 C 0 0 1 0 0 0 -3.7522 -1.9332 0.6290 H 0 0 0 0 0 0 -5.4706 -3.1343 0.9876 C 0 0 0 0 0 0 -6.7665 -3.4794 0.5409 C 0 0 0 0 0 0 -7.7148 -3.9903 1.4486 C 0 0 0 0 0 0 -7.3980 -4.1888 2.8121 C 0 0 0 0 0 0 -6.0884 -3.8719 3.2388 C 0 0 0 0 0 0 -5.1351 -3.3589 2.3391 C 0 0 0 0 0 0 -3.8756 -3.1073 2.7751 F 0 0 0 0 0 0 -8.4010 -4.7212 3.7597 C 0 0 0 0 0 0 -9.3361 -5.7075 3.3767 C 0 0 0 0 0 0 -10.2694 -6.1849 4.3119 C 0 0 0 0 0 0 -10.2440 -5.6595 5.6131 C 0 0 0 0 0 0 -9.3629 -4.7208 6.0012 N 0 0 0 0 0 0 -8.4760 -4.2665 5.0961 C 0 0 0 0 0 0 -7.1206 -3.3459 -0.7588 F 0 0 0 0 0 0 -3.5834 -3.7494 -0.5177 C 0 0 0 0 0 0 -3.7961 -4.1801 -1.6500 O 0 0 0 0 0 0 -2.6396 -4.2470 0.3021 N 0 0 0 0 0 0 -1.6822 -5.3418 0.1011 C 0 0 0 0 0 0 -1.7342 -6.0657 -1.2383 C 0 0 0 0 0 0 -0.9075 -5.6489 -2.3031 C 0 0 0 0 0 0 -1.0267 -6.2512 -3.5719 C 0 0 0 0 0 0 -1.9822 -7.2698 -3.7850 C 0 0 0 0 0 0 -2.7910 -7.7056 -2.7117 C 0 0 0 0 0 0 -2.6632 -7.1077 -1.4423 C 0 0 0 0 0 0 -2.1591 -7.8452 -5.1142 C 0 0 0 0 0 0 -1.1039 -8.2360 -5.8290 N 0 0 0 0 0 0 -4.1645 0.4745 -3.3450 H 0 0 0 0 0 0 -5.4037 -0.7783 -3.4196 H 0 0 0 0 0 0 -5.5277 0.5127 -2.2274 H 0 0 0 0 0 0 -3.3316 -1.6251 -2.2849 H 0 0 0 0 0 0 -3.4633 -0.3440 -1.0838 H 0 0 0 0 0 0 -8.7024 -4.2210 1.0763 H 0 0 0 0 0 0 -5.7940 -4.0305 4.2665 H 0 0 0 0 0 0 -9.3379 -6.1064 2.3731 H 0 0 0 0 0 0 -10.9937 -6.9392 4.0418 H 0 0 0 0 0 0 -10.9453 -6.0024 6.3596 H 0 0 0 0 0 0 -7.7985 -3.5062 5.4561 H 0 0 0 0 0 0 -2.5998 -3.8004 1.2097 H 0 0 0 0 0 0 -0.6776 -4.9439 0.2496 H 0 0 0 0 0 0 -1.8323 -6.0720 0.8974 H 0 0 0 0 0 0 -0.2111 -4.8346 -2.1579 H 0 0 0 0 0 0 -0.4138 -5.8892 -4.3861 H 0 0 0 0 0 0 -3.5246 -8.4873 -2.8539 H 0 0 0 0 0 0 -3.3120 -7.4158 -0.6341 H 0 0 0 0 0 0 -3.5748 -8.3753 -6.5325 H 0 0 0 0 0 0 -0.1901 -8.1787 -5.3987 H 0 0 0 0 0 0 -1.1721 -8.6181 -6.7597 H 0 0 0 0 0 0 -3.3825 -7.9797 -5.6254 N 0 3 0 0 0 0 -4.1535 -7.5812 -5.1021 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 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 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 18 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 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 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 53 2 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03959458 > 4_S_3_20_6_5 > -33.412 > 0.000108429 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03959458-550 $$$$ ZINC03959464 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.3354 -0.9330 1.2372 C 0 0 0 0 0 0 2.1358 -0.1676 0.6789 C 0 0 0 0 0 0 2.2341 -0.1607 -0.7375 O 0 0 0 0 0 0 1.1566 0.5130 -1.3969 C 0 0 1 0 0 0 0.2150 0.1065 -1.0248 H 0 0 0 0 0 0 1.1908 2.0286 -1.2083 C 0 0 0 0 0 0 0.0447 2.7136 -0.7537 C 0 0 0 0 0 0 0.0772 4.1087 -0.5608 C 0 0 0 0 0 0 1.2477 4.8577 -0.8202 C 0 0 0 0 0 0 2.3838 4.1645 -1.2973 C 0 0 0 0 0 0 2.3587 2.7695 -1.4935 C 0 0 0 0 0 0 3.4730 2.1530 -1.9535 F 0 0 0 0 0 0 1.2825 6.3175 -0.5899 C 0 0 0 0 0 0 1.9130 7.1979 -1.5003 C 0 0 0 0 0 0 1.9360 8.5875 -1.2498 C 0 0 0 0 0 0 1.3256 9.0913 -0.0833 C 0 0 0 0 0 0 0.6882 6.8894 0.5583 C 0 0 0 0 0 0 1.3140 10.3979 0.2163 N 0 0 0 0 0 0 -1.0973 2.0408 -0.4799 F 0 0 0 0 0 0 1.2149 0.1770 -2.8941 C 0 0 0 0 0 0 0.3109 0.5233 -3.6523 O 0 0 0 0 0 0 2.3027 -0.4938 -3.2957 N 0 0 0 0 0 0 2.6033 -1.0858 -4.5982 C 0 0 0 0 0 0 1.4083 -1.5950 -5.3982 C 0 0 0 0 0 0 0.5734 -2.5966 -4.8583 C 0 0 0 0 0 0 -0.5330 -3.0739 -5.5896 C 0 0 0 0 0 0 -0.8106 -2.5561 -6.8746 C 0 0 0 0 0 0 0.0284 -1.5576 -7.4189 C 0 0 0 0 0 0 1.1317 -1.0791 -6.6822 C 0 0 0 0 0 0 -1.9605 -3.0468 -7.6314 C 0 0 0 0 0 0 -3.1465 -3.1856 -7.0389 N 0 0 0 0 0 0 3.3042 -0.9672 2.3266 H 0 0 0 0 0 0 3.3504 -1.9605 0.8732 H 0 0 0 0 0 0 4.2736 -0.4601 0.9456 H 0 0 0 0 0 0 2.1311 0.8492 1.0737 H 0 0 0 0 0 0 1.2081 -0.6489 0.9929 H 0 0 0 0 0 0 -0.8224 4.5943 -0.2105 H 0 0 0 0 0 0 3.3056 4.6888 -1.5041 H 0 0 0 0 0 0 2.3749 6.8095 -2.3969 H 0 0 0 0 0 0 2.4236 9.2403 -1.9616 H 0 0 0 0 0 0 0.1889 6.3054 1.3230 H 0 0 0 0 0 0 0.8859 10.7670 1.0537 H 0 0 0 0 0 0 1.7493 11.0911 -0.3776 H 0 0 0 0 0 0 2.9581 -0.6604 -2.5402 H 0 0 0 0 0 0 3.1474 -0.3437 -5.1839 H 0 0 0 0 0 0 3.2933 -1.9165 -4.4457 H 0 0 0 0 0 0 0.7818 -2.9937 -3.8741 H 0 0 0 0 0 0 -1.1551 -3.8464 -5.1584 H 0 0 0 0 0 0 -0.1771 -1.1353 -8.3932 H 0 0 0 0 0 0 1.7592 -0.3040 -7.1004 H 0 0 0 0 0 0 -2.6003 -3.6922 -9.4909 H 0 0 0 0 0 0 -3.2395 -2.8704 -6.0816 H 0 0 0 0 0 0 -3.9661 -3.5449 -7.5045 H 0 0 0 0 0 0 0.7306 8.2277 0.7658 N 0 3 0 0 0 0 0.2845 8.5738 1.6194 H 0 0 0 0 0 0 -1.8362 -3.3618 -8.9209 N 0 3 0 0 0 0 -0.9147 -3.3214 -9.3369 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 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 17 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 18 1 0 0 0 16 54 2 0 0 0 17 41 1 0 0 0 17 54 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 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 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 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 56 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 51 56 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03959464 > 4_S_3_20_6_5 > 23.6542 > 5.51845e-05 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03959464-551 $$$$ ZINC03959484 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.0780 3.8030 2.2934 C 0 0 0 0 0 0 3.9096 3.3268 2.9497 O 0 0 0 0 0 0 3.2280 2.2874 2.3605 C 0 0 0 0 0 0 3.8169 1.3811 1.4452 C 0 0 0 0 0 0 3.0662 0.3110 0.9212 C 0 0 0 0 0 0 1.7203 0.1370 1.2990 C 0 0 0 0 0 0 0.9686 -0.9349 0.7788 C 0 0 0 0 0 0 -0.3781 -1.1215 1.1628 C 0 0 0 0 0 0 -0.9732 -0.2048 2.0586 C 0 0 0 0 0 0 -0.2276 0.8723 2.5774 C 0 0 0 0 0 0 1.1221 1.0422 2.2071 C 0 0 0 0 0 0 1.8806 2.1071 2.7339 C 0 0 0 0 0 0 -1.1469 -2.3418 0.6592 C 0 0 1 0 0 0 -0.9005 -2.4871 -0.3946 H 0 0 0 0 0 0 -0.6570 -3.5482 1.4766 C 0 0 0 0 0 0 0.4091 -4.1018 1.2125 O 0 0 0 0 0 0 -1.3844 -3.8615 2.5554 N 0 0 0 0 0 0 -0.8121 -4.3701 3.7965 C 0 0 0 0 0 0 0.2252 -3.4064 4.3628 C 0 0 0 0 0 0 1.5893 -3.5339 4.0245 C 0 0 0 0 0 0 2.5174 -2.5543 4.4307 C 0 0 0 0 0 0 2.0894 -1.4475 5.1968 C 0 0 0 0 0 0 0.7317 -1.3389 5.5697 C 0 0 0 0 0 0 -0.1963 -2.3115 5.1465 C 0 0 0 0 0 0 3.0386 -0.4059 5.5748 C 0 0 0 0 0 0 3.8518 0.1199 4.6619 N 0 0 0 0 0 0 -2.5598 -2.1867 0.8218 O 0 0 0 0 0 0 -3.3393 -3.0472 -0.0020 C 0 0 0 0 0 0 4.8930 4.0022 1.2365 H 0 0 0 0 0 0 5.3935 4.7397 2.7533 H 0 0 0 0 0 0 5.9040 3.0972 2.3866 H 0 0 0 0 0 0 4.8443 1.4865 1.1289 H 0 0 0 0 0 0 3.5254 -0.3687 0.2167 H 0 0 0 0 0 0 1.4271 -1.6378 0.0967 H 0 0 0 0 0 0 -2.0054 -0.3275 2.3542 H 0 0 0 0 0 0 -0.7008 1.5671 3.2564 H 0 0 0 0 0 0 1.4279 2.8048 3.4239 H 0 0 0 0 0 0 -2.2654 -3.3681 2.6059 H 0 0 0 0 0 0 -1.6093 -4.5294 4.5233 H 0 0 0 0 0 0 -0.3555 -5.3450 3.6145 H 0 0 0 0 0 0 1.9128 -4.3581 3.4014 H 0 0 0 0 0 0 3.5535 -2.6564 4.1374 H 0 0 0 0 0 0 0.3831 -0.4884 6.1396 H 0 0 0 0 0 0 -1.2430 -2.1967 5.3930 H 0 0 0 0 0 0 3.7346 0.7509 7.1389 H 0 0 0 0 0 0 3.6874 -0.1321 3.6933 H 0 0 0 0 0 0 4.4639 0.9012 4.8404 H 0 0 0 0 0 0 -3.1488 -2.8563 -1.0591 H 0 0 0 0 0 0 -3.1438 -4.1009 0.2004 H 0 0 0 0 0 0 -4.3985 -2.8652 0.1807 H 0 0 0 0 0 0 3.0944 0.0349 6.8315 N 0 3 0 0 0 0 2.5156 -0.4224 7.5235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 12 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 51 2 0 0 0 26 46 1 0 0 0 26 47 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 45 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03959484 > 13_S_27_15_8_14 > -7.27624 > 0.000135219 > 1 > 13_S_27_15_8_14 > 13_S_27_15_8_14 > ZINC03959484-552 $$$$ ZINC03960397 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 2.5666 -2.7171 -1.6751 C 0 0 0 0 0 0 2.4359 -2.9981 -0.1605 C 0 0 0 0 0 0 3.6870 -2.4667 0.5755 C 0 0 0 0 0 0 1.1742 -2.2858 0.3879 C 0 0 0 0 0 0 1.1987 -0.8386 0.2040 N 0 0 0 0 0 0 0.1556 -0.0660 0.5200 C 0 0 0 0 0 0 -0.8851 -0.5160 0.9838 O 0 0 0 0 0 0 0.3646 1.2268 0.2768 N 0 0 0 0 0 0 -0.6291 2.2590 0.5272 C 0 0 0 0 0 0 -0.1682 3.5949 -0.0237 C 0 0 0 0 0 0 -0.0913 4.7247 0.8163 C 0 0 0 0 0 0 0.3583 5.9588 0.3058 C 0 0 0 0 0 0 0.7278 6.0786 -1.0549 C 0 0 0 0 0 0 0.6551 4.9417 -1.8884 C 0 0 0 0 0 0 0.2034 3.7091 -1.3795 C 0 0 0 0 0 0 1.2349 7.3770 -1.6155 C 0 0 0 0 0 0 2.0962 7.3759 -2.4935 O 0 0 0 0 0 0 0.6423 8.4729 -1.1208 N 0 0 0 0 0 0 0.8694 9.8394 -1.4223 C 0 0 0 0 0 0 1.4187 10.2927 -2.6451 C 0 0 0 0 0 0 1.5410 11.6728 -2.8964 C 0 0 0 0 0 0 1.1047 12.6061 -1.9372 C 0 0 0 0 0 0 0.5531 12.1611 -0.7210 C 0 0 0 0 0 0 0.4439 10.7812 -0.4581 C 0 0 0 0 0 0 -0.0531 10.3650 0.7198 N 0 0 0 0 0 0 2.2527 -4.5181 0.0992 C 0 0 0 0 0 0 4.1389 -6.0131 0.6993 C 0 0 0 0 0 0 3.0350 -6.2560 -1.4882 C 0 0 0 0 0 0 2.6623 -1.6502 -1.8821 H 0 0 0 0 0 0 3.4412 -3.1924 -2.1187 H 0 0 0 0 0 0 1.6879 -3.0640 -2.2217 H 0 0 0 0 0 0 3.6167 -2.6331 1.6519 H 0 0 0 0 0 0 4.6093 -2.9322 0.2285 H 0 0 0 0 0 0 3.8152 -1.3928 0.4322 H 0 0 0 0 0 0 1.0497 -2.4884 1.4544 H 0 0 0 0 0 0 0.2770 -2.6776 -0.0983 H 0 0 0 0 0 0 2.0290 -0.4114 -0.1706 H 0 0 0 0 0 0 1.2419 1.5484 -0.0956 H 0 0 0 0 0 0 -1.5761 1.9893 0.0552 H 0 0 0 0 0 0 -0.8189 2.3280 1.5999 H 0 0 0 0 0 0 -0.3683 4.6491 1.8583 H 0 0 0 0 0 0 0.4282 6.8057 0.9729 H 0 0 0 0 0 0 0.9448 5.0212 -2.9275 H 0 0 0 0 0 0 0.1407 2.8537 -2.0366 H 0 0 0 0 0 0 -0.0494 8.3324 -0.4017 H 0 0 0 0 0 0 1.7347 9.6002 -3.4108 H 0 0 0 0 0 0 1.9594 12.0141 -3.8325 H 0 0 0 0 0 0 1.1921 13.6647 -2.1350 H 0 0 0 0 0 0 0.2257 12.8911 0.0048 H 0 0 0 0 0 0 0.5031 9.6610 1.1810 H 0 0 0 0 0 0 -0.3116 11.1044 1.3581 H 0 0 0 0 0 0 2.0997 -4.6883 1.1676 H 0 0 0 0 0 0 1.3264 -4.8575 -0.3705 H 0 0 0 0 0 0 3.5152 -6.7630 1.1896 H 0 0 0 0 0 0 5.0285 -6.5146 0.3146 H 0 0 0 0 0 0 4.4687 -5.3005 1.4573 H 0 0 0 0 0 0 2.5657 -5.7192 -2.3145 H 0 0 0 0 0 0 3.9178 -6.7593 -1.8863 H 0 0 0 0 0 0 2.3375 -7.0219 -1.1438 H 0 0 0 0 0 0 3.4019 -5.3279 -0.3906 N 0 3 0 0 0 0 4.0447 -4.6568 -0.7900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 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 25 51 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 27 56 1 0 0 0 27 60 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03960397 > -13.3032 > 6.91518e-05 > 1 > ZINC03960397-553 $$$$ ZINC03962388 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.1302 6.7857 -3.3096 C 0 0 0 0 0 0 -0.1847 7.4354 -1.2809 C 0 0 0 0 0 0 -0.7776 6.0344 -1.0385 C 0 0 0 0 0 0 0.1131 5.2927 -0.2276 O 0 0 0 0 0 0 -0.1890 3.9701 0.0409 C 0 0 0 0 0 0 -1.5031 3.4424 -0.0440 C 0 0 0 0 0 0 -1.7564 2.0967 0.2811 C 0 0 0 0 0 0 -0.7053 1.2629 0.6996 C 0 0 0 0 0 0 0.6012 1.7756 0.7868 C 0 0 0 0 0 0 0.8704 3.1188 0.4517 C 0 0 0 0 0 0 2.2380 3.6159 0.5322 C 0 0 0 0 0 0 3.1515 3.5196 1.5475 C 0 0 0 0 0 0 4.3775 4.2103 1.2727 C 0 0 0 0 0 0 4.3546 4.8721 0.0569 C 0 0 0 0 0 0 2.9075 4.4483 -0.8331 S 0 0 0 0 0 0 5.3037 5.7103 -0.4396 N 0 0 0 0 0 0 5.1320 6.6848 -1.3394 C 0 0 0 0 0 0 4.0586 7.0147 -1.8416 O 0 0 0 0 0 0 6.2458 7.3262 -1.6362 N 0 0 0 0 0 0 5.5239 4.2770 2.2352 C 0 0 0 0 0 0 6.3754 5.1594 2.2029 O 0 0 0 0 0 0 5.6242 3.2674 3.0918 N 0 0 0 0 0 0 1.6996 8.8514 -2.0719 C 0 0 0 0 0 0 0.7827 9.8635 -2.7469 C 0 0 0 0 0 0 0.8012 10.0157 -4.1511 C 0 0 0 0 0 0 -0.0484 10.9500 -4.7740 C 0 0 0 0 0 0 -0.9143 11.7427 -3.9975 C 0 0 0 0 0 0 -0.9261 11.6069 -2.5966 C 0 0 0 0 0 0 -0.0772 10.6733 -1.9716 C 0 0 0 0 0 0 0.3600 7.1828 -3.9721 H 0 0 0 0 0 0 2.0959 6.8985 -3.8054 H 0 0 0 0 0 0 0.9669 5.7142 -3.1940 H 0 0 0 0 0 0 -0.9214 8.0095 -1.8446 H 0 0 0 0 0 0 -0.0750 7.9363 -0.3177 H 0 0 0 0 0 0 -0.9807 5.5148 -1.9760 H 0 0 0 0 0 0 -1.7305 6.1562 -0.5217 H 0 0 0 0 0 0 -2.3471 4.0467 -0.3375 H 0 0 0 0 0 0 -2.7616 1.7030 0.2189 H 0 0 0 0 0 0 -0.9004 0.2300 0.9531 H 0 0 0 0 0 0 1.4052 1.1259 1.1007 H 0 0 0 0 0 0 2.9658 3.0123 2.4827 H 0 0 0 0 0 0 6.1961 5.6536 0.0321 H 0 0 0 0 0 0 7.1308 7.0747 -1.2257 H 0 0 0 0 0 0 6.1970 8.0745 -2.3082 H 0 0 0 0 0 0 4.9672 2.5062 3.0744 H 0 0 0 0 0 0 6.4034 3.2719 3.7319 H 0 0 0 0 0 0 1.9369 9.1945 -1.0636 H 0 0 0 0 0 0 2.6475 8.8524 -2.6101 H 0 0 0 0 0 0 1.4695 9.4265 -4.7631 H 0 0 0 0 0 0 -0.0324 11.0680 -5.8488 H 0 0 0 0 0 0 -1.5619 12.4644 -4.4763 H 0 0 0 0 0 0 -1.5831 12.2275 -2.0029 H 0 0 0 0 0 0 -0.0925 10.5904 -0.8939 H 0 0 0 0 0 0 1.1299 7.4742 -1.9953 N 0 3 2 0 0 0 1.8146 6.9642 -1.4421 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 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 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 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 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 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 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 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 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 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 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03962388 > 54_S_2_23_1_55 > -43.2801 > 7.36546e-05 > 1 > 54_S_2_23_1_55 > 54_S_2_23_1_55 > ZINC03962388-554 $$$$ ZINC03962394 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.7776 9.0300 -2.3972 C 0 0 0 0 0 0 4.8640 10.0024 -1.3716 C 0 0 0 0 0 0 3.9863 9.9615 -0.2652 C 0 0 0 0 0 0 3.0263 8.9354 -0.2257 C 0 0 0 0 0 0 2.9366 7.9899 -1.2345 C 0 0 0 0 0 0 3.8070 8.0059 -2.3378 C 0 0 0 0 0 0 1.8655 6.9903 -0.9138 C 0 0 0 0 0 0 2.0379 8.6286 0.8642 C 0 0 0 0 0 0 0.2818 6.8518 1.0626 C 0 0 0 0 0 0 -0.2060 5.4590 0.6167 C 0 0 0 0 0 0 0.7806 4.4915 0.9325 O 0 0 0 0 0 0 0.5633 3.2338 0.4113 C 0 0 0 0 0 0 -0.6597 2.5561 0.6264 C 0 0 0 0 0 0 -0.8707 1.2760 0.0818 C 0 0 0 0 0 0 0.1404 0.6605 -0.6766 C 0 0 0 0 0 0 1.3641 1.3232 -0.8841 C 0 0 0 0 0 0 1.5898 2.6074 -0.3429 C 0 0 0 0 0 0 2.8627 3.2863 -0.5633 C 0 0 0 0 0 0 3.5830 4.0361 0.3262 C 0 0 0 0 0 0 4.7002 4.6801 -0.2860 C 0 0 0 0 0 0 4.9155 4.3173 -1.5951 C 0 0 0 0 0 0 3.6373 3.2431 -2.1334 S 0 0 0 0 0 0 5.9522 4.7262 -2.5741 C 0 0 0 0 0 0 6.6400 5.7207 -2.3745 O 0 0 0 0 0 0 6.1558 3.9641 -3.6434 N 0 0 0 0 0 0 5.5276 5.6170 0.3858 N 0 0 0 0 0 0 5.1494 6.4290 1.3763 C 0 0 0 0 0 0 3.9949 6.5360 1.7905 O 0 0 0 0 0 0 6.1245 7.1732 1.8609 N 0 0 0 0 0 0 5.4686 9.0652 -3.2284 H 0 0 0 0 0 0 5.6175 10.7756 -1.4325 H 0 0 0 0 0 0 4.0661 10.6922 0.5275 H 0 0 0 0 0 0 3.7560 7.2545 -3.1134 H 0 0 0 0 0 0 2.1869 5.9708 -1.1188 H 0 0 0 0 0 0 0.9837 7.2161 -1.5149 H 0 0 0 0 0 0 1.2051 9.3303 0.7993 H 0 0 0 0 0 0 2.4867 8.6979 1.8561 H 0 0 0 0 0 0 -0.4547 7.5950 0.7530 H 0 0 0 0 0 0 0.3216 6.8874 2.1524 H 0 0 0 0 0 0 -0.4170 5.4466 -0.4542 H 0 0 0 0 0 0 -1.1421 5.2323 1.1284 H 0 0 0 0 0 0 -1.4442 2.9950 1.2244 H 0 0 0 0 0 0 -1.8052 0.7595 0.2533 H 0 0 0 0 0 0 -0.0178 -0.3261 -1.0903 H 0 0 0 0 0 0 2.1372 0.8302 -1.4556 H 0 0 0 0 0 0 3.3103 4.1757 1.3631 H 0 0 0 0 0 0 5.6257 3.1202 -3.7904 H 0 0 0 0 0 0 6.8867 4.2357 -4.2840 H 0 0 0 0 0 0 6.4382 5.7537 -0.0323 H 0 0 0 0 0 0 7.0698 7.1044 1.5186 H 0 0 0 0 0 0 5.9099 7.7975 2.6218 H 0 0 0 0 0 0 1.6225 7.2320 0.5386 N 0 3 0 0 0 0 2.3375 6.6764 1.0153 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 8 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 34 1 0 0 0 7 35 1 0 0 0 7 52 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 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 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 19 46 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 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 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03962394 > -29.1725 > 0.000174101 > 1 > ZINC03962394-555 $$$$ ZINC03962399 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8070 -10.0523 -0.9415 C 0 0 0 0 0 0 -1.5125 -10.0050 0.2757 C 0 0 0 0 0 0 -2.8488 -9.5617 0.3000 C 0 0 0 0 0 0 -3.4823 -9.1610 -0.8969 C 0 0 0 0 0 0 -2.7738 -9.2168 -2.1172 C 0 0 0 0 0 0 -1.4378 -9.6607 -2.1374 C 0 0 0 0 0 0 -4.9125 -8.6569 -0.8789 C 0 0 0 0 0 0 -6.2949 -6.7038 -1.5518 C 0 0 0 0 0 0 -6.1235 -5.9309 -2.8702 C 0 0 0 0 0 0 -5.1637 -6.6276 -3.6495 O 0 0 0 0 0 0 -4.3272 -6.3852 -0.0253 C 0 0 0 0 0 0 -4.1210 -4.9443 -0.4534 C 0 0 0 0 0 0 -5.0055 -3.9353 -0.0186 C 0 0 0 0 0 0 -4.8474 -2.6144 -0.4777 C 0 0 0 0 0 0 -3.8040 -2.2770 -1.3673 C 0 0 0 0 0 0 -2.8990 -3.2842 -1.7645 C 0 0 0 0 0 0 -3.0552 -4.6101 -1.3155 C 0 0 0 0 0 0 -3.6632 -0.9173 -1.8736 C 0 0 0 0 0 0 -2.5316 -0.2024 -2.1623 C 0 0 0 0 0 0 -2.7995 1.1119 -2.6662 C 0 0 0 0 0 0 -4.1510 1.3776 -2.8022 C 0 0 0 0 0 0 -5.0913 0.0049 -2.2416 S 0 0 0 0 0 0 -4.6940 2.5215 -3.3053 N 0 0 0 0 0 0 -5.9813 2.8850 -3.3811 C 0 0 0 0 0 0 -6.9419 2.2604 -2.9561 O 0 0 0 0 0 0 -6.1550 4.0492 -3.9788 N 0 0 0 0 0 0 -1.7218 2.0770 -3.0501 C 0 0 0 0 0 0 -1.8663 2.9427 -3.9071 O 0 0 0 0 0 0 -0.6001 2.0000 -2.3434 N 0 0 0 0 0 0 0.2174 -10.3990 -0.9591 H 0 0 0 0 0 0 -1.0256 -10.3173 1.1897 H 0 0 0 0 0 0 -3.3744 -9.5406 1.2447 H 0 0 0 0 0 0 -3.2435 -8.9279 -3.0481 H 0 0 0 0 0 0 -0.8942 -9.7096 -3.0712 H 0 0 0 0 0 0 -5.4057 -8.9199 0.0586 H 0 0 0 0 0 0 -5.4459 -9.1812 -1.6745 H 0 0 0 0 0 0 -6.9673 -7.5433 -1.7367 H 0 0 0 0 0 0 -6.7891 -6.0923 -0.7952 H 0 0 0 0 0 0 -7.0733 -5.8585 -3.4042 H 0 0 0 0 0 0 -5.7778 -4.9094 -2.6996 H 0 0 0 0 0 0 -5.1418 -6.2426 -4.5221 H 0 0 0 0 0 0 -3.3472 -6.7861 0.2367 H 0 0 0 0 0 0 -4.9290 -6.4287 0.8841 H 0 0 0 0 0 0 -5.8176 -4.1566 0.6599 H 0 0 0 0 0 0 -5.5370 -1.8513 -0.1428 H 0 0 0 0 0 0 -2.0900 -3.0419 -2.4392 H 0 0 0 0 0 0 -2.3546 -5.3626 -1.6510 H 0 0 0 0 0 0 -1.5267 -0.5747 -2.0322 H 0 0 0 0 0 0 -4.0111 3.1589 -3.6890 H 0 0 0 0 0 0 -5.3963 4.5952 -4.3470 H 0 0 0 0 0 0 -7.1096 4.3632 -4.0511 H 0 0 0 0 0 0 -0.5204 1.3507 -1.5800 H 0 0 0 0 0 0 0.1296 2.6630 -2.5529 H 0 0 0 0 0 0 -4.9648 -7.1913 -1.1014 N 0 3 1 0 0 0 -4.4251 -7.0463 -1.9525 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 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 11 54 1 0 0 0 12 17 2 0 0 0 12 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 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 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 27 1 0 0 0 21 22 1 0 0 0 21 23 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 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 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03962399 > 54_R_8_11_7_55 > -47.7099 > 6.69279e-05 > 1 > 54_R_8_11_7_55 > 54_R_8_11_7_55 > ZINC03962399-556 $$$$ ZINC03963059 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1989 0.2717 5.5672 C 0 0 0 0 0 0 -0.3323 0.3905 4.2716 C 0 0 0 0 0 0 -1.6443 0.8755 4.1198 C 0 0 0 0 0 0 -2.3734 1.2003 5.2802 C 0 0 0 0 0 0 -1.8667 1.0899 6.5229 N 0 0 0 0 0 0 -0.6072 0.6335 6.6604 C 0 0 0 0 0 0 -2.2703 1.0073 2.7450 C 0 0 0 0 0 0 -1.4338 1.7607 1.8710 O 0 0 0 0 0 0 -1.8591 1.9636 0.5938 C 0 0 0 0 0 0 -1.0695 2.7625 -0.3079 C 0 0 0 0 0 0 -1.6808 2.8303 -1.5455 C 0 0 0 0 0 0 -3.1714 1.9210 -1.4479 S 0 0 0 0 0 0 -2.9879 1.4548 0.1483 N 0 0 0 0 0 0 -1.2199 3.4751 -2.6528 N 0 0 0 0 0 0 -1.7922 3.6034 -3.8557 C 0 0 0 0 0 0 -2.8853 3.1484 -4.1838 O 0 0 0 0 0 0 -1.0303 4.2927 -4.7145 N 0 0 0 0 0 0 -1.4590 4.6661 -6.0602 C 0 0 0 0 0 0 -1.5141 3.4533 -7.0123 C 0 0 0 0 0 0 -2.1875 3.7804 -8.3559 C 0 0 0 0 0 0 -1.4019 1.7835 -9.6209 C 0 0 0 0 0 0 -1.8645 0.5267 -10.3817 C 0 0 0 0 0 0 -2.7478 0.9180 -11.4233 O 0 0 0 0 0 0 -3.9265 1.5482 -10.9419 C 0 0 0 0 0 0 -3.5299 2.8400 -10.2033 C 0 0 0 0 0 0 0.2472 3.4249 -0.0123 C 0 0 0 0 0 0 0.9712 3.8762 -0.8979 O 0 0 0 0 0 0 0.5859 3.5696 1.2635 N 0 0 0 0 0 0 1.2022 -0.0950 5.7267 H 0 0 0 0 0 0 0.2578 0.1155 3.4096 H 0 0 0 0 0 0 -3.3882 1.5643 5.2126 H 0 0 0 0 0 0 -0.2317 0.5534 7.6699 H 0 0 0 0 0 0 -3.2472 1.4868 2.8326 H 0 0 0 0 0 0 -2.4303 0.0042 2.3455 H 0 0 0 0 0 0 -0.3136 3.9029 -2.5140 H 0 0 0 0 0 0 -0.1452 4.6524 -4.3890 H 0 0 0 0 0 0 -2.4407 5.1396 -5.9859 H 0 0 0 0 0 0 -0.7788 5.4252 -6.4486 H 0 0 0 0 0 0 -0.5026 3.0765 -7.1683 H 0 0 0 0 0 0 -2.0709 2.6449 -6.5372 H 0 0 0 0 0 0 -3.0958 4.3509 -8.1514 H 0 0 0 0 0 0 -1.5486 4.4262 -8.9615 H 0 0 0 0 0 0 -0.8052 2.4127 -10.2844 H 0 0 0 0 0 0 -0.7485 1.4801 -8.8022 H 0 0 0 0 0 0 -2.3551 -0.1837 -9.7138 H 0 0 0 0 0 0 -1.0073 0.0123 -10.8179 H 0 0 0 0 0 0 -4.4818 0.8713 -10.2901 H 0 0 0 0 0 0 -4.5758 1.7800 -11.7871 H 0 0 0 0 0 0 -4.4258 3.3178 -9.8024 H 0 0 0 0 0 0 -3.0870 3.5437 -10.9111 H 0 0 0 0 0 0 1.4514 4.0354 1.4863 H 0 0 0 0 0 0 -0.0076 3.1879 1.9882 H 0 0 0 0 0 0 -2.5662 2.5551 -9.1081 N 0 3 0 0 0 0 -3.0520 1.9626 -8.4458 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 7 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 32 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 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 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 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 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 25 53 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 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03963059 > -16.3398 > 7.48034e-05 > 1 > ZINC03963059-557 $$$$ ZINC03963062 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.0595 -12.6181 -3.5514 C 0 0 0 0 0 0 3.2833 -11.8254 -4.2717 C 0 0 0 0 0 0 3.8395 -12.8030 -5.3022 C 0 0 0 0 0 0 2.9554 -12.5506 -6.5194 C 0 0 0 0 0 0 1.5848 -12.1435 -5.9428 C 0 0 2 0 0 0 0.9181 -13.0066 -6.0016 H 0 0 0 0 0 0 0.9609 -10.9737 -6.7406 C 0 0 0 0 0 0 -0.4666 -10.5658 -6.2997 C 0 0 0 0 0 0 -0.5500 -9.1839 -5.8247 N 0 0 0 0 0 0 0.0361 -8.7148 -4.7188 C 0 0 0 0 0 0 0.7793 -9.4276 -4.0408 O 0 0 0 0 0 0 -0.2673 -7.4372 -4.4700 N 0 0 0 0 0 0 0.1619 -6.6305 -3.4601 C 0 0 0 0 0 0 -0.2082 -5.3194 -3.2278 C 0 0 0 0 0 0 0.4853 -4.8035 -2.0751 C 0 0 0 0 0 0 1.3096 -5.6063 -1.4358 N 0 0 0 0 0 0 1.3066 -7.0834 -2.2187 S 0 0 0 0 0 0 0.2721 -3.5212 -1.6715 O 0 0 0 0 0 0 0.9416 -3.0655 -0.4988 C 0 0 0 0 0 0 0.5897 -1.6218 -0.1986 C 0 0 0 0 0 0 0.8048 -0.6133 -1.1559 C 0 0 0 0 0 0 0.4755 0.7125 -0.8268 C 0 0 0 0 0 0 -0.0473 0.9788 0.4506 C 0 0 0 0 0 0 -0.2483 0.0196 1.3742 N 0 0 0 0 0 0 0.0709 -1.2492 1.0567 C 0 0 0 0 0 0 -1.1825 -4.5818 -4.1046 C 0 0 0 0 0 0 -1.5722 -5.0367 -5.1783 O 0 0 0 0 0 0 -1.6631 -3.4288 -3.6544 N 0 0 0 0 0 0 1.3449 -13.6695 -3.6106 H 0 0 0 0 0 0 1.2327 -12.2728 -2.5310 H 0 0 0 0 0 0 -0.0118 -12.5420 -3.7396 H 0 0 0 0 0 0 3.6806 -10.8259 -4.4596 H 0 0 0 0 0 0 3.5499 -12.0910 -3.2470 H 0 0 0 0 0 0 4.8998 -12.6454 -5.5074 H 0 0 0 0 0 0 3.7170 -13.8300 -4.9537 H 0 0 0 0 0 0 2.8927 -13.4208 -7.1752 H 0 0 0 0 0 0 3.3855 -11.7377 -7.1079 H 0 0 0 0 0 0 0.9112 -11.2718 -7.7898 H 0 0 0 0 0 0 1.6314 -10.1122 -6.7305 H 0 0 0 0 0 0 -0.8639 -11.2357 -5.5363 H 0 0 0 0 0 0 -1.1457 -10.6575 -7.1490 H 0 0 0 0 0 0 -1.1442 -8.5572 -6.3508 H 0 0 0 0 0 0 -0.8967 -6.9660 -5.1095 H 0 0 0 0 0 0 2.0232 -3.1340 -0.6290 H 0 0 0 0 0 0 0.6726 -3.6924 0.3537 H 0 0 0 0 0 0 1.2138 -0.8517 -2.1270 H 0 0 0 0 0 0 0.6242 1.5159 -1.5334 H 0 0 0 0 0 0 -0.3099 1.9864 0.7376 H 0 0 0 0 0 0 -0.1000 -1.9877 1.8263 H 0 0 0 0 0 0 -1.3338 -3.0525 -2.7750 H 0 0 0 0 0 0 -2.3340 -2.9295 -4.2176 H 0 0 0 0 0 0 1.8255 -11.7920 -4.5145 N 0 3 1 0 0 0 1.5001 -10.8276 -4.3528 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 52 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 52 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 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 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 25 2 0 0 0 20 21 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 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03963062 > 5_R_52_7_4_6 > 52_S_5_2_1_53 > -18.52 > 0.000107315 > 1 > 5_R_52_7_4_6 > 52_S_5_2_1_53 > 5_R_52_7_4_6 > 52_S_5_2_1_53 > ZINC03963062-558 $$$$ ZINC03963063 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.7003 -0.1264 -1.7722 C 0 0 0 0 0 0 2.2437 0.3314 -1.5448 C 0 0 2 0 0 0 1.9357 -0.0178 -0.5567 H 0 0 0 0 0 0 1.3412 -0.3548 -2.5945 C 0 0 0 0 0 0 -0.1305 0.0336 -2.4308 C 0 0 0 0 0 0 -0.2657 1.5559 -2.4776 C 0 0 0 0 0 0 0.6373 2.2170 -1.4249 C 0 0 0 0 0 0 2.9658 2.5636 -0.6450 C 0 0 0 0 0 0 2.9543 4.0890 -0.8666 C 0 0 0 0 0 0 4.1614 4.7990 -0.2170 C 0 0 0 0 0 0 4.2796 6.1894 -0.6484 N 0 0 0 0 0 0 4.6803 6.5533 -1.8734 C 0 0 0 0 0 0 4.8849 5.7241 -2.7566 O 0 0 0 0 0 0 4.8091 7.8794 -1.9981 N 0 0 0 0 0 0 5.1726 8.6092 -3.0888 C 0 0 0 0 0 0 5.3302 9.9804 -3.1567 C 0 0 0 0 0 0 5.6958 10.3733 -4.4935 C 0 0 0 0 0 0 5.8353 9.4321 -5.4023 N 0 0 0 0 0 0 5.5160 7.9594 -4.6757 S 0 0 0 0 0 0 5.8950 11.6884 -4.7841 O 0 0 0 0 0 0 6.3061 12.0286 -6.1057 C 0 0 0 0 0 0 6.4765 13.5280 -6.2541 C 0 0 0 0 0 0 5.4348 14.4095 -5.9113 C 0 0 0 0 0 0 5.6342 15.7901 -6.0808 C 0 0 0 0 0 0 6.8646 16.2337 -6.5959 C 0 0 0 0 0 0 7.8625 15.3952 -6.9342 N 0 0 0 0 0 0 7.6671 14.0727 -6.7730 C 0 0 0 0 0 0 5.1097 10.8852 -1.9765 C 0 0 0 0 0 0 4.5696 10.4983 -0.9416 O 0 0 0 0 0 0 5.5801 12.1242 -2.0597 N 0 0 0 0 0 0 4.1306 0.3077 -2.6761 H 0 0 0 0 0 0 4.3539 0.1103 -0.9325 H 0 0 0 0 0 0 3.7520 -1.2109 -1.8839 H 0 0 0 0 0 0 1.4309 -1.4401 -2.5140 H 0 0 0 0 0 0 1.6749 -0.1025 -3.6030 H 0 0 0 0 0 0 -0.5187 -0.3511 -1.4858 H 0 0 0 0 0 0 -0.7320 -0.4238 -3.2187 H 0 0 0 0 0 0 -0.0140 1.9219 -3.4749 H 0 0 0 0 0 0 -1.3062 1.8387 -2.3066 H 0 0 0 0 0 0 0.5157 3.2956 -1.5218 H 0 0 0 0 0 0 0.2941 1.9536 -0.4225 H 0 0 0 0 0 0 2.7177 2.3245 0.3906 H 0 0 0 0 0 0 3.9943 2.2420 -0.7989 H 0 0 0 0 0 0 2.9573 4.2794 -1.9407 H 0 0 0 0 0 0 2.0386 4.5357 -0.4777 H 0 0 0 0 0 0 4.0808 4.7725 0.8705 H 0 0 0 0 0 0 5.0924 4.2862 -0.4700 H 0 0 0 0 0 0 4.1372 6.9101 0.0440 H 0 0 0 0 0 0 4.6110 8.4512 -1.1872 H 0 0 0 0 0 0 7.2465 11.5282 -6.3451 H 0 0 0 0 0 0 5.5620 11.6961 -6.8318 H 0 0 0 0 0 0 4.4990 14.0340 -5.5235 H 0 0 0 0 0 0 4.8604 16.5002 -5.8284 H 0 0 0 0 0 0 7.0514 17.2876 -6.7405 H 0 0 0 0 0 0 8.4887 13.4334 -7.0613 H 0 0 0 0 0 0 6.0145 12.4410 -2.9165 H 0 0 0 0 0 0 5.4676 12.7406 -1.2703 H 0 0 0 0 0 0 2.0700 1.8232 -1.5843 N 0 3 1 0 0 0 2.3436 2.1111 -2.5148 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 58 1 0 0 0 4 5 1 0 0 0 4 34 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 40 1 0 0 0 7 41 1 0 0 0 7 58 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 58 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 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 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 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 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03963063 > 2_R_58_4_1_3 > 58_S_2_8_7_59 > -9.47243 > 7.68614e-05 > 1 > 2_R_58_4_1_3 > 58_S_2_8_7_59 > 2_R_58_4_1_3 > 58_S_2_8_7_59 > ZINC03963063-559 $$$$ ZINC03968597 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.6965 10.3799 6.0090 C 0 0 0 0 0 0 -2.3068 8.9860 5.8388 C 0 0 0 0 0 0 -1.6852 8.3364 4.7439 O 0 0 0 0 0 0 -2.0685 7.0892 4.4091 C 0 0 0 0 0 0 -2.9451 6.4637 5.0085 O 0 0 0 0 0 0 -1.3222 6.5435 3.2379 C 0 0 0 0 0 0 -1.6177 5.2429 2.7733 C 0 0 0 0 0 0 -0.9306 4.7004 1.6701 C 0 0 0 0 0 0 0.0645 5.4465 1.0052 C 0 0 0 0 0 0 0.3675 6.7485 1.4696 C 0 0 0 0 0 0 -0.3205 7.2900 2.5734 C 0 0 0 0 0 0 0.7115 4.8203 -0.0943 N 0 0 0 0 0 0 1.6004 5.3002 -0.9811 C 0 0 0 0 0 0 2.0377 6.4488 -0.9957 O 0 0 0 0 0 0 2.0738 4.3053 -2.0437 C 0 0 0 0 0 0 1.3932 3.0648 -1.8637 O 0 0 0 0 0 0 1.6741 2.0214 -2.7176 C 0 0 0 0 0 0 2.6018 2.1044 -3.7839 C 0 0 0 0 0 0 2.8336 0.9924 -4.6133 C 0 0 0 0 0 0 2.1516 -0.2224 -4.3869 C 0 0 0 0 0 0 1.2164 -0.2996 -3.3347 C 0 0 0 0 0 0 0.9757 0.8143 -2.4918 C 0 0 0 0 0 0 0.0824 0.8023 -1.4397 O 0 0 0 0 0 0 -0.6163 -0.4010 -1.1573 C 0 0 0 0 0 0 2.3582 -1.4042 -5.2474 C 0 0 0 0 0 0 3.4913 -1.8769 -5.6442 N 0 0 0 0 0 0 4.6551 -1.3477 -5.1637 N 0 0 0 0 0 0 5.8926 -1.6926 -5.5331 C 0 0 0 0 0 0 6.8965 -1.1762 -5.0733 O 0 0 0 0 0 0 5.9427 -2.6416 -6.4491 N 0 0 0 0 0 0 -0.6251 10.3177 6.2007 H 0 0 0 0 0 0 -1.8437 10.9840 5.1134 H 0 0 0 0 0 0 -2.1565 10.9050 6.8462 H 0 0 0 0 0 0 -3.3807 9.0639 5.6623 H 0 0 0 0 0 0 -2.1646 8.3989 6.7474 H 0 0 0 0 0 0 -2.3781 4.6524 3.2653 H 0 0 0 0 0 0 -1.1793 3.7025 1.3386 H 0 0 0 0 0 0 1.1266 7.3559 1.0011 H 0 0 0 0 0 0 -0.0646 8.2873 2.9009 H 0 0 0 0 0 0 0.4664 3.8560 -0.2764 H 0 0 0 0 0 0 3.1520 4.1738 -1.9423 H 0 0 0 0 0 0 1.8636 4.7223 -3.0296 H 0 0 0 0 0 0 3.1469 3.0125 -3.9917 H 0 0 0 0 0 0 3.5316 1.0826 -5.4344 H 0 0 0 0 0 0 0.6951 -1.2323 -3.1829 H 0 0 0 0 0 0 -1.2498 -0.7002 -1.9933 H 0 0 0 0 0 0 0.0697 -1.2131 -0.9124 H 0 0 0 0 0 0 -1.2634 -0.2461 -0.2940 H 0 0 0 0 0 0 1.4589 -1.9308 -5.5693 H 0 0 0 0 0 0 4.5659 -0.6314 -4.4567 H 0 0 0 0 0 0 5.0654 -3.0127 -6.7724 H 0 0 0 0 0 0 6.8396 -2.9539 -6.7762 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 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 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 15 16 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03968597 > -31.699 > 6.17378e-05 > 1 > ZINC03968597-560 $$$$ ZINC03968719 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2883 7.0162 -2.5857 C 0 0 0 0 0 0 0.0159 6.8817 -2.0403 O 0 0 0 0 0 0 0.2708 5.8078 -1.2113 C 0 0 0 0 0 0 -0.7144 4.8800 -0.7903 C 0 0 0 0 0 0 -0.3852 3.8075 0.0685 C 0 0 0 0 0 0 0.9477 3.6641 0.5012 C 0 0 0 0 0 0 1.9343 4.5787 0.0915 C 0 0 0 0 0 0 1.5972 5.6573 -0.7527 C 0 0 0 0 0 0 2.5453 6.5557 -1.1823 O 0 0 0 0 0 0 3.2791 7.2443 -0.1651 C 0 0 0 0 0 0 2.5618 8.5386 0.2404 C 0 0 0 0 0 0 3.0050 9.2189 1.1620 O 0 0 0 0 0 0 1.4522 8.8541 -0.4412 N 0 0 0 0 0 0 0.6844 10.0929 -0.3794 C 0 0 0 0 0 0 1.5048 11.3752 -0.4177 C 0 0 0 0 0 0 1.3380 12.3590 0.5799 C 0 0 0 0 0 0 2.0896 13.5496 0.5337 C 0 0 0 0 0 0 3.0093 13.7631 -0.5111 C 0 0 0 0 0 0 3.1787 12.7847 -1.5095 C 0 0 0 0 0 0 2.4276 11.5941 -1.4633 C 0 0 0 0 0 0 -1.3855 2.8403 0.5513 C 0 0 0 0 0 0 -2.6799 3.0645 0.8652 C 0 0 0 0 0 0 -3.5716 1.9953 1.2935 C 0 0 0 0 0 0 -3.2815 0.8051 1.3858 O 0 0 0 0 0 0 -4.7904 2.4505 1.5883 N 0 0 0 0 0 0 -5.0502 3.7903 1.4732 C 0 0 0 0 0 0 -6.2144 4.2526 1.7533 N 0 0 0 0 0 0 -3.5508 4.6051 0.9096 S 0 0 0 0 0 0 -1.3139 7.8836 -3.2454 H 0 0 0 0 0 0 -1.5652 6.1433 -3.1786 H 0 0 0 0 0 0 -2.0324 7.1751 -1.8042 H 0 0 0 0 0 0 -1.7301 4.9668 -1.1378 H 0 0 0 0 0 0 1.2215 2.8483 1.1552 H 0 0 0 0 0 0 2.9531 4.4399 0.4212 H 0 0 0 0 0 0 3.4634 6.6398 0.7230 H 0 0 0 0 0 0 4.2560 7.5101 -0.5690 H 0 0 0 0 0 0 1.1720 8.1689 -1.1354 H 0 0 0 0 0 0 -0.0161 10.1069 -1.2145 H 0 0 0 0 0 0 0.0822 10.0705 0.5297 H 0 0 0 0 0 0 0.6419 12.2007 1.3905 H 0 0 0 0 0 0 1.9645 14.2966 1.3039 H 0 0 0 0 0 0 3.5886 14.6744 -0.5433 H 0 0 0 0 0 0 3.8879 12.9451 -2.3084 H 0 0 0 0 0 0 2.5644 10.8444 -2.2288 H 0 0 0 0 0 0 -1.0315 1.8187 0.6065 H 0 0 0 0 0 0 -5.5036 1.8111 1.8979 H 0 0 0 0 0 0 -6.2390 5.2555 1.6212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 21 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 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 42 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 45 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 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03968719 > -19.4098 > 0.000109999 > 1 > ZINC03968719-561 $$$$ ZINC03969679 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.9392 7.1274 6.5175 C 0 0 0 0 0 0 2.2167 7.2520 4.8512 S 0 0 0 0 0 0 3.3146 7.4869 3.9045 O 0 0 0 0 0 0 1.0833 8.1830 4.9236 O 0 0 0 0 0 0 1.5554 5.6225 4.5162 C 0 0 0 0 0 0 0.2384 5.3103 4.9010 C 0 0 0 0 0 0 -0.2872 4.0329 4.6194 C 0 0 0 0 0 0 0.4990 3.0621 3.9516 C 0 0 0 0 0 0 1.8343 3.3793 3.6037 C 0 0 0 0 0 0 2.3620 4.6560 3.8863 C 0 0 0 0 0 0 -0.0744 1.7413 3.6242 C 0 0 0 0 0 0 -0.8019 1.1634 4.5257 N 0 0 0 0 0 0 -1.4017 -0.0332 4.2721 N 0 0 0 0 0 0 -2.6659 -0.0682 3.8585 C 0 0 0 0 0 0 -2.9329 -0.3107 2.6904 O 0 0 0 0 0 0 -3.5371 0.3788 4.7352 N 0 0 0 0 0 0 0.1097 1.1862 2.2114 C 0 0 0 0 0 0 -1.0198 0.5071 0.1145 C 0 0 0 0 0 0 -2.3454 0.5304 -0.6652 C 0 0 0 0 0 0 -2.8022 1.9008 -0.8923 N 0 0 0 0 0 0 -2.8824 2.7182 0.3171 C 0 0 0 0 0 0 -1.5574 2.7026 1.0959 C 0 0 0 0 0 0 -3.2891 2.3200 -2.0870 C 0 0 0 0 0 0 -4.0054 1.4354 -2.9270 C 0 0 0 0 0 0 -4.5085 1.8720 -4.1679 C 0 0 0 0 0 0 -4.3002 3.1987 -4.5868 C 0 0 0 0 0 0 -3.5886 4.0879 -3.7611 C 0 0 0 0 0 0 -3.0872 3.6516 -2.5193 C 0 0 0 0 0 0 3.7271 6.3779 6.5136 H 0 0 0 0 0 0 3.3591 8.0984 6.7751 H 0 0 0 0 0 0 2.1596 6.8662 7.2294 H 0 0 0 0 0 0 -0.3637 6.0608 5.3954 H 0 0 0 0 0 0 -1.3039 3.8111 4.9147 H 0 0 0 0 0 0 2.4761 2.6536 3.1244 H 0 0 0 0 0 0 3.3774 4.9095 3.6123 H 0 0 0 0 0 0 -0.8036 -0.6790 3.7767 H 0 0 0 0 0 0 -3.2222 0.6002 5.6676 H 0 0 0 0 0 0 -4.5173 0.3924 4.4978 H 0 0 0 0 0 0 0.3680 0.1290 2.2861 H 0 0 0 0 0 0 0.9587 1.6497 1.7084 H 0 0 0 0 0 0 -0.7661 -0.5283 0.3472 H 0 0 0 0 0 0 -0.2177 0.8986 -0.5139 H 0 0 0 0 0 0 -2.2026 0.0071 -1.6125 H 0 0 0 0 0 0 -3.1192 -0.0164 -0.1220 H 0 0 0 0 0 0 -3.1724 3.7459 0.0946 H 0 0 0 0 0 0 -3.6845 2.3194 0.9416 H 0 0 0 0 0 0 -0.7890 3.2315 0.5288 H 0 0 0 0 0 0 -1.7032 3.2557 2.0238 H 0 0 0 0 0 0 -4.1989 0.4165 -2.6271 H 0 0 0 0 0 0 -5.0602 1.1891 -4.7982 H 0 0 0 0 0 0 -4.6871 3.5338 -5.5393 H 0 0 0 0 0 0 -3.4256 5.1064 -4.0834 H 0 0 0 0 0 0 -2.5315 4.3549 -1.9186 H 0 0 0 0 0 0 -1.1135 1.3067 1.3627 N 0 3 0 0 0 0 -1.8793 0.8580 1.8691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 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 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 49 1 0 0 0 25 26 1 0 0 0 25 50 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 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03969679 > -17.7096 > 7.32275e-05 > 1 > ZINC03969679-562 $$$$ ZINC03969853 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8750 -0.2023 0.7911 C 0 0 0 0 0 0 -4.6613 0.6778 3.0736 C 0 0 0 0 0 0 -3.0752 1.4128 1.3400 C 0 0 0 0 0 0 -2.9550 2.1736 -0.0014 C 0 0 0 0 0 0 -1.5876 2.6455 -0.2294 N 0 0 0 0 0 0 -1.2053 4.0444 -0.0202 C 0 0 2 0 0 0 -1.7104 4.6857 -0.7449 H 0 0 0 0 0 0 0.2614 3.9679 -0.3810 C 0 0 0 0 0 0 0.6150 2.7053 -0.6624 C 0 0 0 0 0 0 -0.5433 1.8575 -0.5465 C 0 0 0 0 0 0 -0.5956 0.6384 -0.6860 O 0 0 0 0 0 0 1.8233 2.2194 -0.9827 O 0 0 0 0 0 0 1.1052 5.1881 -0.4188 C 0 0 0 0 0 0 0.9337 6.0984 0.3896 O 0 0 0 0 0 0 2.1746 5.3021 -1.4108 C 0 0 0 0 0 0 3.4127 5.8754 -1.2715 C 0 0 0 0 0 0 4.1784 5.8431 -2.4750 C 0 0 0 0 0 0 3.5049 5.2639 -3.5198 C 0 0 0 0 0 0 1.9057 4.7525 -3.0498 S 0 0 0 0 0 0 -1.5228 4.4840 1.4068 C 0 0 0 0 0 0 -0.7870 3.9839 2.5041 C 0 0 0 0 0 0 -1.1437 4.3344 3.8200 C 0 0 0 0 0 0 -2.2463 5.1902 4.0598 C 0 0 0 0 0 0 -2.9564 5.7085 2.9597 C 0 0 0 0 0 0 -2.6021 5.3596 1.6431 C 0 0 0 0 0 0 -2.6801 5.5586 5.3126 O 0 0 0 0 0 0 -2.1588 4.8475 6.4332 C 0 0 0 0 0 0 -2.9720 5.2117 7.6745 C 0 0 0 0 0 0 -3.1729 4.3887 8.5584 O 0 0 0 0 0 0 -3.4569 6.4453 7.7515 N 0 0 0 0 0 0 -4.2328 -1.0687 0.9612 H 0 0 0 0 0 0 -5.9008 -0.4980 1.0175 H 0 0 0 0 0 0 -4.8405 0.0366 -0.2721 H 0 0 0 0 0 0 -4.4450 1.5623 3.6760 H 0 0 0 0 0 0 -5.6951 0.3938 3.2783 H 0 0 0 0 0 0 -4.0152 -0.1314 3.4194 H 0 0 0 0 0 0 -2.3923 0.5610 1.3701 H 0 0 0 0 0 0 -2.7584 2.0801 2.1423 H 0 0 0 0 0 0 -3.6337 3.0275 -0.0216 H 0 0 0 0 0 0 -3.2316 1.5374 -0.8434 H 0 0 0 0 0 0 1.7187 1.2876 -1.1312 H 0 0 0 0 0 0 3.7868 6.3120 -0.3560 H 0 0 0 0 0 0 5.1797 6.2474 -2.5316 H 0 0 0 0 0 0 3.8462 5.1176 -4.5357 H 0 0 0 0 0 0 0.0598 3.3304 2.3488 H 0 0 0 0 0 0 -0.5480 3.9416 4.6308 H 0 0 0 0 0 0 -3.7834 6.3830 3.1313 H 0 0 0 0 0 0 -3.1653 5.7731 0.8185 H 0 0 0 0 0 0 -2.2267 3.7689 6.2806 H 0 0 0 0 0 0 -1.1134 5.1083 6.6036 H 0 0 0 0 0 0 -3.2897 7.0837 6.9889 H 0 0 0 0 0 0 -3.9849 6.7103 8.5675 H 0 0 0 0 0 0 -4.4582 0.9504 1.6291 N 0 3 0 0 0 0 -5.0758 1.7203 1.4071 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 41 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 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969853 > 6_S_5_8_20_7 > 30.9266 > 0.000130159 > 1 > 6_S_5_8_20_7 > 6_S_5_8_20_7 > ZINC03969853-563 $$$$ ZINC03969853 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.6711 0.4321 -0.0872 C 0 0 0 0 0 0 -5.0221 1.0011 2.2738 C 0 0 0 0 0 0 -2.9081 1.6309 1.1782 C 0 0 0 0 0 0 -2.2927 2.5102 0.0625 C 0 0 0 0 0 0 -0.8507 2.7009 0.2498 N 0 0 0 0 0 0 -0.3022 3.9927 0.6728 C 0 0 2 0 0 0 -0.5934 4.7464 -0.0614 H 0 0 0 0 0 0 1.2352 3.8105 0.6777 C 0 0 1 0 0 0 1.4348 2.3529 0.2987 C 0 0 0 0 0 0 0.0595 1.7321 0.0729 C 0 0 0 0 0 0 -0.1907 0.5620 -0.2145 O 0 0 0 0 0 0 2.5131 1.7635 0.2451 O 0 0 0 0 0 0 2.0324 4.7559 -0.2404 C 0 0 0 0 0 0 2.8528 5.4879 0.3089 O 0 0 0 0 0 0 1.8301 4.8736 -1.6974 C 0 0 0 0 0 0 2.5365 5.6827 -2.5530 C 0 0 0 0 0 0 2.1110 5.5833 -3.9104 C 0 0 0 0 0 0 1.0784 4.6994 -4.0805 C 0 0 0 0 0 0 0.6079 3.9705 -2.5709 S 0 0 0 0 0 0 -0.8496 4.4068 2.0344 C 0 0 0 0 0 0 -0.6420 3.6007 3.1760 C 0 0 0 0 0 0 -1.1986 3.9651 4.4166 C 0 0 0 0 0 0 -1.9749 5.1435 4.5357 C 0 0 0 0 0 0 -2.1544 5.9559 3.3996 C 0 0 0 0 0 0 -1.5988 5.5946 2.1579 C 0 0 0 0 0 0 -2.5741 5.5596 5.7027 O 0 0 0 0 0 0 -2.6181 4.6418 6.7938 C 0 0 0 0 0 0 -3.5469 5.1916 7.8759 C 0 0 0 0 0 0 -4.1546 4.4366 8.6238 O 0 0 0 0 0 0 -3.6732 6.5100 7.9687 N 0 0 0 0 0 0 -4.2329 -0.5473 0.1146 H 0 0 0 0 0 0 -5.7485 0.2982 -0.1988 H 0 0 0 0 0 0 -4.2926 0.7752 -1.0503 H 0 0 0 0 0 0 -4.8741 1.7590 3.0454 H 0 0 0 0 0 0 -6.0989 0.8835 2.1402 H 0 0 0 0 0 0 -4.6248 0.0560 2.6492 H 0 0 0 0 0 0 -2.3957 0.6695 1.2542 H 0 0 0 0 0 0 -2.7469 2.1337 2.1329 H 0 0 0 0 0 0 -2.7837 3.4842 0.0315 H 0 0 0 0 0 0 -2.4392 2.0609 -0.9209 H 0 0 0 0 0 0 1.6274 3.9321 1.6873 H 0 0 0 0 0 0 3.3440 6.3355 -2.2489 H 0 0 0 0 0 0 2.5763 6.1545 -4.7023 H 0 0 0 0 0 0 0.5786 4.4313 -5.0021 H 0 0 0 0 0 0 -0.0513 2.6974 3.1178 H 0 0 0 0 0 0 -1.0071 3.3289 5.2685 H 0 0 0 0 0 0 -2.7281 6.8683 3.4846 H 0 0 0 0 0 0 -1.7568 6.2416 1.3061 H 0 0 0 0 0 0 -3.0003 3.6707 6.4745 H 0 0 0 0 0 0 -1.6236 4.5002 7.2193 H 0 0 0 0 0 0 -3.1723 7.0944 7.3172 H 0 0 0 0 0 0 -4.2714 6.8922 8.6837 H 0 0 0 0 0 0 -4.3659 1.3946 1.0022 N 0 3 0 0 0 0 -4.7804 2.2801 0.7424 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 41 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969853 > 6_R_5_20_8_7 > 8_S_13_9_6_41 > 22.6266 > 7.16129e-05 > 1 > 6_R_5_20_8_7 > 8_S_13_9_6_41 > 6_R_5_20_8_7 > 8_S_13_9_6_41 > ZINC03969853-564 $$$$ ZINC03969853 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.2327 1.1497 1.8941 C 0 0 0 0 0 0 -4.0137 0.6820 3.9709 C 0 0 0 0 0 0 -2.7382 1.3289 1.9754 C 0 0 0 0 0 0 -2.6986 1.9989 0.5744 C 0 0 0 0 0 0 -1.3350 2.0454 0.0198 N 0 0 0 0 0 0 -0.6390 3.3234 -0.1784 C 0 0 2 0 0 0 -1.1150 3.8375 -1.0145 H 0 0 0 0 0 0 0.7716 2.9342 -0.5974 C 0 0 0 0 0 0 0.8100 1.4711 -0.6261 C 0 0 0 0 0 0 -0.5737 0.9663 -0.2210 C 0 0 0 0 0 0 -0.9188 -0.2070 -0.0788 O 0 0 0 0 0 0 1.7770 0.7575 -0.9002 O 0 0 0 0 0 0 1.8170 3.7442 -0.8989 C 0 0 0 0 0 0 3.0073 3.2371 -1.2678 O 0 0 0 0 0 0 1.8225 5.1767 -0.9682 C 0 0 0 0 0 0 2.7982 6.0183 -0.4966 C 0 0 0 0 0 0 2.5095 7.3954 -0.7281 C 0 0 0 0 0 0 1.3201 7.5868 -1.3816 C 0 0 0 0 0 0 0.5315 6.0740 -1.7338 S 0 0 0 0 0 0 -0.7333 4.1682 1.0864 C 0 0 0 0 0 0 -0.1210 3.7450 2.2869 C 0 0 0 0 0 0 -0.4238 4.3954 3.4971 C 0 0 0 0 0 0 -1.3301 5.4765 3.5096 C 0 0 0 0 0 0 -1.8405 5.9750 2.2972 C 0 0 0 0 0 0 -1.5517 5.3171 1.0894 C 0 0 0 0 0 0 -1.7861 6.0127 4.6867 O 0 0 0 0 0 0 -2.5435 5.1037 5.4874 C 0 0 0 0 0 0 -3.9007 4.8253 4.8192 C 0 0 0 0 0 0 -4.1262 3.7606 4.2373 O 0 0 0 0 0 0 -4.8013 5.8001 4.8540 N 0 0 0 0 0 0 -5.1855 0.1403 1.4814 H 0 0 0 0 0 0 -6.1375 1.2242 2.4996 H 0 0 0 0 0 0 -5.3499 1.8534 1.0695 H 0 0 0 0 0 0 -3.1640 0.9717 4.5915 H 0 0 0 0 0 0 -4.9162 0.8733 4.5538 H 0 0 0 0 0 0 -3.9494 -0.3914 3.7846 H 0 0 0 0 0 0 -2.5042 0.2674 1.8762 H 0 0 0 0 0 0 -1.9599 1.7541 2.6097 H 0 0 0 0 0 0 -3.1136 3.0062 0.6207 H 0 0 0 0 0 0 -3.3212 1.4443 -0.1298 H 0 0 0 0 0 0 2.9517 2.2871 -1.2569 H 0 0 0 0 0 0 3.7020 5.6928 -0.0016 H 0 0 0 0 0 0 3.1804 8.1840 -0.4172 H 0 0 0 0 0 0 0.8700 8.5203 -1.6894 H 0 0 0 0 0 0 0.5381 2.8887 2.3008 H 0 0 0 0 0 0 0.0110 4.0405 4.4206 H 0 0 0 0 0 0 -2.5080 6.8248 2.3028 H 0 0 0 0 0 0 -2.0052 5.6732 0.1751 H 0 0 0 0 0 0 -2.0098 4.1696 5.6670 H 0 0 0 0 0 0 -2.7089 5.5559 6.4659 H 0 0 0 0 0 0 -4.5550 6.6777 5.2911 H 0 0 0 0 0 0 -5.7046 5.6794 4.4258 H 0 0 0 0 0 0 -4.0294 1.4553 2.7057 N 0 3 0 0 0 0 -4.1060 2.4275 3.0151 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969853 > 6_S_5_8_20_7 > 30.8564 > 0.000106111 > 1 > 6_S_5_8_20_7 > 6_S_5_8_20_7 > ZINC03969853-565 $$$$ ZINC03969854 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.7168 1.9035 -1.5620 C 0 0 0 0 0 0 8.9412 4.0156 -1.7983 C 0 0 0 0 0 0 6.6853 4.0257 -0.8117 C 0 0 0 0 0 0 5.8589 3.5508 0.4074 C 0 0 0 0 0 0 4.5847 4.2671 0.5030 N 0 0 0 0 0 0 3.3224 3.6424 0.0984 C 0 0 1 0 0 0 3.0668 2.8336 0.7856 H 0 0 0 0 0 0 2.3737 4.7950 0.3388 C 0 0 0 0 0 0 3.0436 5.8822 0.7479 C 0 0 0 0 0 0 4.4458 5.5647 0.8338 C 0 0 0 0 0 0 5.3675 6.3228 1.1232 O 0 0 0 0 0 0 2.5733 7.1073 1.0246 O 0 0 0 0 0 0 0.9104 4.6355 0.1506 C 0 0 0 0 0 0 0.4642 3.9342 -0.7554 O 0 0 0 0 0 0 -0.0174 5.3430 1.0335 C 0 0 0 0 0 0 -1.2306 5.9039 0.7261 C 0 0 0 0 0 0 -1.8825 6.4737 1.8603 C 0 0 0 0 0 0 -1.1659 6.3209 3.0194 C 0 0 0 0 0 0 0.3263 5.4618 2.7448 S 0 0 0 0 0 0 3.4125 3.1232 -1.3348 C 0 0 0 0 0 0 3.4452 4.0118 -2.4322 C 0 0 0 0 0 0 3.6265 3.5220 -3.7395 C 0 0 0 0 0 0 3.7807 2.1332 -3.9693 C 0 0 0 0 0 0 3.7115 1.2505 -2.8745 C 0 0 0 0 0 0 3.5307 1.7376 -1.5666 C 0 0 0 0 0 0 3.9966 1.5753 -5.2082 O 0 0 0 0 0 0 4.3688 2.4468 -6.2733 C 0 0 0 0 0 0 4.8683 1.6069 -7.4476 C 0 0 0 0 0 0 5.7923 1.9956 -8.1507 O 0 0 0 0 0 0 4.2722 0.4409 -7.6666 N 0 0 0 0 0 0 7.2485 1.9562 -2.5471 H 0 0 0 0 0 0 8.6583 1.3620 -1.6693 H 0 0 0 0 0 0 7.0742 1.3001 -0.9206 H 0 0 0 0 0 0 9.1751 4.9742 -1.3317 H 0 0 0 0 0 0 9.8777 3.4618 -1.8841 H 0 0 0 0 0 0 8.5734 4.2126 -2.8073 H 0 0 0 0 0 0 6.0980 3.9766 -1.7294 H 0 0 0 0 0 0 6.9295 5.0804 -0.6697 H 0 0 0 0 0 0 6.4176 3.7115 1.3316 H 0 0 0 0 0 0 5.6473 2.4830 0.3588 H 0 0 0 0 0 0 3.3139 7.6351 1.2975 H 0 0 0 0 0 0 -1.6649 5.9216 -0.2637 H 0 0 0 0 0 0 -2.8443 6.9622 1.7866 H 0 0 0 0 0 0 -1.4286 6.6500 4.0157 H 0 0 0 0 0 0 3.3320 5.0764 -2.2835 H 0 0 0 0 0 0 3.6349 4.2321 -4.5533 H 0 0 0 0 0 0 3.7993 0.1865 -3.0434 H 0 0 0 0 0 0 3.4843 1.0371 -0.7448 H 0 0 0 0 0 0 3.5162 3.0446 -6.5986 H 0 0 0 0 0 0 5.1693 3.1230 -5.9680 H 0 0 0 0 0 0 3.5331 0.1450 -7.0476 H 0 0 0 0 0 0 4.5777 -0.1224 -8.4440 H 0 0 0 0 0 0 7.9451 3.2595 -0.9998 N 0 3 0 0 0 0 8.3576 3.1421 -0.0834 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 41 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 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969854 > 6_R_5_8_20_7 > 30.7363 > 0.00014941 > 1 > 6_R_5_8_20_7 > 6_R_5_8_20_7 > ZINC03969854-566 $$$$ ZINC03969854 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.1926 3.2060 -2.1407 C 0 0 0 0 0 0 9.2009 5.4113 -1.7578 C 0 0 0 0 0 0 7.0581 4.8606 -0.6768 C 0 0 0 0 0 0 6.3651 3.9023 0.3238 C 0 0 0 0 0 0 5.1072 4.4553 0.8422 N 0 0 0 0 0 0 3.8231 3.7474 0.7391 C 0 0 1 0 0 0 3.8651 2.9628 1.4983 H 0 0 0 0 0 0 2.7424 4.7607 1.2069 C 0 0 1 0 0 0 3.5840 5.6681 2.0872 C 0 0 0 0 0 0 5.0443 5.5202 1.6580 C 0 0 0 0 0 0 5.9946 6.2266 1.9949 O 0 0 0 0 0 0 3.1580 6.3479 3.0207 O 0 0 0 0 0 0 2.1405 5.6229 0.0760 C 0 0 0 0 0 0 2.8538 6.4388 -0.5172 O 0 0 0 0 0 0 0.7600 5.3996 -0.3570 C 0 0 0 0 0 0 0.0334 6.1141 -1.2758 C 0 0 0 0 0 0 -1.2833 5.5998 -1.4679 C 0 0 0 0 0 0 -1.5402 4.4945 -0.6990 C 0 0 0 0 0 0 -0.1655 4.0585 0.2792 S 0 0 0 0 0 0 3.5491 3.0298 -0.5867 C 0 0 0 0 0 0 3.8363 3.6332 -1.8317 C 0 0 0 0 0 0 3.5831 2.9503 -3.0360 C 0 0 0 0 0 0 3.0415 1.6419 -3.0180 C 0 0 0 0 0 0 2.7457 1.0495 -1.7754 C 0 0 0 0 0 0 2.9923 1.7343 -0.5705 C 0 0 0 0 0 0 2.7734 0.8981 -4.1452 O 0 0 0 0 0 0 3.1594 1.4360 -5.4096 C 0 0 0 0 0 0 2.8944 0.4053 -6.5076 C 0 0 0 0 0 0 3.4066 0.5227 -7.6131 O 0 0 0 0 0 0 2.0956 -0.6150 -6.2186 N 0 0 0 0 0 0 7.6209 3.5067 -3.0208 H 0 0 0 0 0 0 9.1643 2.8451 -2.4823 H 0 0 0 0 0 0 7.6834 2.3571 -1.6842 H 0 0 0 0 0 0 9.3950 6.1920 -1.0198 H 0 0 0 0 0 0 10.1694 5.0211 -2.0755 H 0 0 0 0 0 0 8.7252 5.8770 -2.6230 H 0 0 0 0 0 0 6.4008 5.0932 -1.5153 H 0 0 0 0 0 0 7.2509 5.8127 -0.1793 H 0 0 0 0 0 0 7.0242 3.7096 1.1728 H 0 0 0 0 0 0 6.1684 2.9311 -0.1290 H 0 0 0 0 0 0 1.9683 4.2826 1.8034 H 0 0 0 0 0 0 0.3990 6.9818 -1.8074 H 0 0 0 0 0 0 -1.9856 6.0537 -2.1536 H 0 0 0 0 0 0 -2.4516 3.9134 -0.6467 H 0 0 0 0 0 0 4.2175 4.6419 -1.8798 H 0 0 0 0 0 0 3.7957 3.4592 -3.9642 H 0 0 0 0 0 0 2.3200 0.0563 -1.7480 H 0 0 0 0 0 0 2.7462 1.2491 0.3638 H 0 0 0 0 0 0 2.5909 2.3396 -5.6349 H 0 0 0 0 0 0 4.2225 1.6817 -5.4198 H 0 0 0 0 0 0 1.7099 -0.6756 -5.2886 H 0 0 0 0 0 0 1.9022 -1.3014 -6.9301 H 0 0 0 0 0 0 8.3517 4.3352 -1.1891 N 0 3 0 0 0 0 8.8598 3.9835 -0.3874 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 41 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969854 > 6_S_5_20_8_7 > 8_S_13_9_6_41 > 19.7372 > 4.74786e-05 > 1 > 6_S_5_20_8_7 > 8_S_13_9_6_41 > 6_S_5_20_8_7 > 8_S_13_9_6_41 > ZINC03969854-567 $$$$ ZINC03969854 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.2561 1.6487 -1.5315 C 0 0 0 0 0 0 8.4636 3.4190 -2.7390 C 0 0 0 0 0 0 6.6134 4.0278 -1.2445 C 0 0 0 0 0 0 5.9837 3.8858 0.1641 C 0 0 0 0 0 0 4.9302 4.8819 0.3892 N 0 0 0 0 0 0 3.5102 4.5342 0.2810 C 0 0 1 0 0 0 3.2731 3.8286 1.0780 H 0 0 0 0 0 0 2.7769 5.8416 0.5537 C 0 0 0 0 0 0 3.8058 6.8676 0.7422 C 0 0 0 0 0 0 5.1646 6.1849 0.6020 C 0 0 0 0 0 0 6.2737 6.7185 0.6396 O 0 0 0 0 0 0 3.6293 8.0689 0.9544 O 0 0 0 0 0 0 1.4396 6.0646 0.6110 C 0 0 0 0 0 0 0.9520 7.2908 0.8745 O 0 0 0 0 0 0 0.3801 5.1024 0.4976 C 0 0 0 0 0 0 -0.8151 5.2742 -0.1550 C 0 0 0 0 0 0 -1.6631 4.1300 -0.0843 C 0 0 0 0 0 0 -1.1072 3.0995 0.6275 C 0 0 0 0 0 0 0.4717 3.5176 1.2324 S 0 0 0 0 0 0 3.2233 3.9169 -1.0843 C 0 0 0 0 0 0 3.2377 4.7090 -2.2545 C 0 0 0 0 0 0 3.1100 4.1057 -3.5190 C 0 0 0 0 0 0 2.9674 2.7058 -3.6279 C 0 0 0 0 0 0 2.8860 1.9250 -2.4596 C 0 0 0 0 0 0 3.0211 2.5247 -1.1936 C 0 0 0 0 0 0 2.9049 2.0796 -4.8479 O 0 0 0 0 0 0 4.0294 2.2928 -5.7001 C 0 0 0 0 0 0 5.1749 1.3742 -5.2592 C 0 0 0 0 0 0 6.1708 1.8173 -4.6897 O 0 0 0 0 0 0 5.0259 0.0736 -5.4821 N 0 0 0 0 0 0 6.4040 1.5114 -2.1973 H 0 0 0 0 0 0 8.0521 0.9799 -1.8627 H 0 0 0 0 0 0 6.9563 1.3150 -0.5381 H 0 0 0 0 0 0 8.9080 4.4115 -2.6486 H 0 0 0 0 0 0 9.2772 2.7162 -2.9250 H 0 0 0 0 0 0 7.8179 3.4255 -3.6175 H 0 0 0 0 0 0 5.8555 3.9134 -2.0206 H 0 0 0 0 0 0 7.0093 5.0394 -1.3545 H 0 0 0 0 0 0 6.7471 4.0050 0.9357 H 0 0 0 0 0 0 5.5526 2.8951 0.3080 H 0 0 0 0 0 0 1.6807 7.8937 0.9813 H 0 0 0 0 0 0 -1.1066 6.1770 -0.6726 H 0 0 0 0 0 0 -2.6399 4.1087 -0.5471 H 0 0 0 0 0 0 -1.5346 2.1301 0.8430 H 0 0 0 0 0 0 3.3644 5.7809 -2.1996 H 0 0 0 0 0 0 3.1242 4.7232 -4.4057 H 0 0 0 0 0 0 2.7409 0.8571 -2.5395 H 0 0 0 0 0 0 2.9791 1.9047 -0.3093 H 0 0 0 0 0 0 3.7434 2.0429 -6.7222 H 0 0 0 0 0 0 4.3639 3.3303 -5.7214 H 0 0 0 0 0 0 4.1739 -0.2551 -5.9138 H 0 0 0 0 0 0 5.7613 -0.5675 -5.2349 H 0 0 0 0 0 0 7.7109 3.0620 -1.5109 N 0 3 0 0 0 0 8.3735 3.1492 -0.7517 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 53 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 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 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 26 1 0 0 0 24 25 1 0 0 0 24 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 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969854 > 6_R_5_8_20_7 > 34.2766 > 4.34276e-05 > 1 > 6_R_5_8_20_7 > 6_R_5_8_20_7 > ZINC03969854-568 $$$$ ZINC03969935 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.7401 3.0300 1.6833 C 0 0 0 0 0 0 -1.5676 3.4135 2.7579 C 0 0 0 0 0 0 -2.4302 2.4722 3.3650 C 0 0 0 0 0 0 -2.4526 1.1465 2.8825 C 0 0 0 0 0 0 -1.6201 0.7585 1.8164 C 0 0 0 0 0 0 -0.7708 1.7027 1.2021 C 0 0 0 0 0 0 0.0859 1.2994 0.0169 C 0 0 0 0 0 0 -1.7545 0.8082 -1.5866 C 0 0 0 0 0 0 -2.4057 1.2439 -2.9113 C 0 0 0 0 0 0 -1.4213 1.2155 -3.9355 O 0 0 0 0 0 0 -0.3524 2.1212 -3.7030 C 0 0 0 0 0 0 0.3690 1.7131 -2.4049 C 0 0 0 0 0 0 -3.3662 2.8703 4.4705 C 0 0 0 0 0 0 -4.4986 2.3946 4.5212 O 0 0 0 0 0 0 -2.8581 3.7091 5.3863 N 0 0 0 0 0 0 -3.5607 4.1847 6.4424 N 0 0 0 0 0 0 -2.9458 4.9431 7.2785 C 0 0 0 0 0 0 -3.6179 5.5127 8.4577 C 0 0 0 0 0 0 -4.9799 5.2546 8.7334 C 0 0 0 0 0 0 -5.6009 5.8122 9.8682 C 0 0 0 0 0 0 -4.8679 6.6415 10.7523 C 0 0 0 0 0 0 -3.5106 6.8950 10.4738 C 0 0 0 0 0 0 -2.8888 6.3382 9.3392 C 0 0 0 0 0 0 -5.3930 7.2273 11.8826 O 0 0 0 0 0 0 -6.7709 6.9956 12.1798 C 0 0 0 0 0 0 -7.1482 7.7388 13.4631 C 0 0 0 0 0 0 -8.2912 7.7050 13.9007 O 0 0 0 0 0 0 -6.1924 8.4201 14.0838 N 0 0 0 0 0 0 -0.0901 3.7686 1.2350 H 0 0 0 0 0 0 -1.5542 4.4397 3.0988 H 0 0 0 0 0 0 -3.1201 0.4254 3.3373 H 0 0 0 0 0 0 -1.6564 -0.2658 1.4716 H 0 0 0 0 0 0 0.3085 0.2308 0.0496 H 0 0 0 0 0 0 1.0442 1.8151 0.1053 H 0 0 0 0 0 0 -1.4459 -0.2367 -1.6576 H 0 0 0 0 0 0 -2.5012 0.8631 -0.7934 H 0 0 0 0 0 0 -2.8432 2.2406 -2.8304 H 0 0 0 0 0 0 -3.2150 0.5623 -3.1768 H 0 0 0 0 0 0 -0.7264 3.1451 -3.6462 H 0 0 0 0 0 0 0.3369 2.0809 -4.5475 H 0 0 0 0 0 0 1.1732 2.4212 -2.1971 H 0 0 0 0 0 0 0.8361 0.7353 -2.5397 H 0 0 0 0 0 0 -1.8972 4.0016 5.3177 H 0 0 0 0 0 0 -1.8921 5.1849 7.1301 H 0 0 0 0 0 0 -5.5619 4.6241 8.0753 H 0 0 0 0 0 0 -6.6428 5.5846 10.0352 H 0 0 0 0 0 0 -2.9400 7.5251 11.1404 H 0 0 0 0 0 0 -1.8461 6.5522 9.1550 H 0 0 0 0 0 0 -7.4082 7.3555 11.3706 H 0 0 0 0 0 0 -6.9623 5.9315 12.3269 H 0 0 0 0 0 0 -5.2693 8.4134 13.6772 H 0 0 0 0 0 0 -6.4141 8.9169 14.9306 H 0 0 0 0 0 0 -0.5787 1.6615 -1.2614 N 0 3 0 0 0 0 -0.9311 2.5990 -1.1203 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 13 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 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 41 1 0 0 0 12 42 1 0 0 0 12 53 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 2 0 0 0 17 18 1 0 0 0 17 44 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 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03969935 > 31.722 > 6.92887e-05 > 1 > ZINC03969935-569 $$$$ ZINC03971723 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.4450 -6.0885 -6.6721 C 0 0 0 0 0 0 -5.2470 -5.5811 -7.4793 C 0 0 0 0 0 0 -4.5170 -4.6511 -6.6970 O 0 0 0 0 0 0 -3.4187 -4.0696 -7.2153 C 0 0 0 0 0 0 -2.9923 -4.3044 -8.3467 O 0 0 0 0 0 0 -2.7665 -3.1104 -6.2753 C 0 0 0 0 0 0 -1.6106 -2.4146 -6.6914 C 0 0 0 0 0 0 -0.9720 -1.4995 -5.8334 C 0 0 0 0 0 0 -1.4748 -1.2592 -4.5316 C 0 0 0 0 0 0 -2.6337 -1.9582 -4.1148 C 0 0 0 0 0 0 -3.2718 -2.8712 -4.9764 C 0 0 0 0 0 0 -0.8194 -0.3321 -3.6577 N 0 0 0 0 0 0 -1.4413 0.5659 -2.8725 C 0 0 0 0 0 0 -2.6474 0.7451 -2.7534 O 0 0 0 0 0 0 -0.4402 1.3714 -2.0508 C 0 0 0 0 0 0 0.9138 0.8535 -2.5523 C 0 0 2 0 0 0 1.4521 1.6157 -3.1188 H 0 0 0 0 0 0 0.5101 -0.2534 -3.5021 C 0 0 0 0 0 0 1.3706 -1.0428 -3.8850 O 0 0 0 0 0 0 2.5376 1.1657 -0.6804 C 0 0 0 0 0 0 3.4693 0.4371 0.3031 C 0 0 0 0 0 0 4.2298 1.4203 1.1698 C 0 0 0 0 0 0 5.4787 1.9240 0.7408 C 0 0 0 0 0 0 6.1728 2.8609 1.5329 C 0 0 0 0 0 0 5.6159 3.2928 2.7517 C 0 0 0 0 0 0 4.3806 2.7838 3.1936 C 0 0 0 0 0 0 3.6857 1.8472 2.4023 C 0 0 0 0 0 0 6.4742 4.4988 3.7578 S 0 0 0 0 0 0 7.8450 4.6320 3.2499 O 0 0 0 0 0 0 5.6057 5.6665 3.9474 O 0 0 0 0 0 0 6.5955 3.7220 5.2634 N 0 0 0 0 0 0 -6.1208 -6.5830 -5.7563 H 0 0 0 0 0 0 -7.1082 -5.2683 -6.3964 H 0 0 0 0 0 0 -7.0257 -6.8064 -7.2515 H 0 0 0 0 0 0 -5.5883 -5.1042 -8.3995 H 0 0 0 0 0 0 -4.6025 -6.4151 -7.7614 H 0 0 0 0 0 0 -1.2093 -2.5814 -7.6821 H 0 0 0 0 0 0 -0.0929 -0.9886 -6.1995 H 0 0 0 0 0 0 -3.0585 -1.8038 -3.1329 H 0 0 0 0 0 0 -4.1581 -3.3830 -4.6281 H 0 0 0 0 0 0 -0.6130 1.1974 -0.9882 H 0 0 0 0 0 0 -0.5745 2.4349 -2.2551 H 0 0 0 0 0 0 3.1258 1.8354 -1.3113 H 0 0 0 0 0 0 1.8353 1.7915 -0.1263 H 0 0 0 0 0 0 2.9036 -0.2342 0.9520 H 0 0 0 0 0 0 4.1894 -0.1855 -0.2315 H 0 0 0 0 0 0 5.9195 1.6040 -0.1930 H 0 0 0 0 0 0 7.1264 3.2576 1.2124 H 0 0 0 0 0 0 3.9779 3.1274 4.1367 H 0 0 0 0 0 0 2.7372 1.4685 2.7565 H 0 0 0 0 0 0 7.3621 3.0539 5.2243 H 0 0 0 0 0 0 6.7872 4.4320 5.9683 H 0 0 0 0 0 0 1.7862 0.2205 -1.5341 N 0 3 0 0 0 0 2.4400 -0.3406 -2.0746 H 0 0 0 0 0 0 1.2497 -0.4256 -0.9720 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 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 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 18 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 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 53 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 53 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 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03971723 > 16_R_53_18_15_17 > 6.05886 > 8.76721e-05 > 1 > 16_R_53_18_15_17 > 16_R_53_18_15_17 > ZINC03971723-570 $$$$ ZINC03971724 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2652 -5.0175 -2.0625 C 0 0 0 0 0 0 -1.5010 -4.2629 -0.7513 C 0 0 0 0 0 0 -0.7831 -3.0409 -0.7804 O 0 0 0 0 0 0 -0.8445 -2.2123 0.2789 C 0 0 0 0 0 0 -1.5008 -2.4499 1.2939 O 0 0 0 0 0 0 -0.0347 -0.9712 0.0981 C 0 0 0 0 0 0 -0.0069 -0.0088 1.1308 C 0 0 0 0 0 0 0.7477 1.1719 0.9961 C 0 0 0 0 0 0 1.4937 1.4194 -0.1814 C 0 0 0 0 0 0 1.4661 0.4542 -1.2164 C 0 0 0 0 0 0 0.7116 -0.7267 -1.0781 C 0 0 0 0 0 0 2.2622 2.6184 -0.3269 N 0 0 0 0 0 0 3.5313 2.6644 -0.7691 C 0 0 0 0 0 0 4.2465 1.7189 -1.0781 O 0 0 0 0 0 0 4.0584 4.0950 -0.7954 C 0 0 0 0 0 0 2.8384 4.9190 -0.3642 C 0 0 1 0 0 0 2.4533 5.5268 -1.1852 H 0 0 0 0 0 0 1.8160 3.8504 -0.0405 C 0 0 0 0 0 0 0.7991 4.1761 0.5677 O 0 0 0 0 0 0 3.7256 6.9991 0.6951 C 0 0 0 0 0 0 3.7961 7.8064 2.0027 C 0 0 0 0 0 0 4.5432 9.1095 1.8037 C 0 0 0 0 0 0 5.9423 9.1610 1.9964 C 0 0 0 0 0 0 6.6400 10.3667 1.7826 C 0 0 0 0 0 0 5.9394 11.5173 1.3755 C 0 0 0 0 0 0 4.5434 11.4789 1.1968 C 0 0 0 0 0 0 3.8446 10.2736 1.4105 C 0 0 0 0 0 0 6.8437 13.0344 1.0860 S 0 0 0 0 0 0 7.8530 12.7972 0.0472 O 0 0 0 0 0 0 5.8780 14.1354 0.9853 O 0 0 0 0 0 0 7.6803 13.2642 2.5462 N 0 0 0 0 0 0 -1.6053 -4.4340 -2.9183 H 0 0 0 0 0 0 -0.2069 -5.2381 -2.2037 H 0 0 0 0 0 0 -1.8067 -5.9636 -2.0673 H 0 0 0 0 0 0 -1.1707 -4.8671 0.0951 H 0 0 0 0 0 0 -2.5656 -4.0646 -0.6174 H 0 0 0 0 0 0 -0.5706 -0.1779 2.0385 H 0 0 0 0 0 0 0.7385 1.8759 1.8151 H 0 0 0 0 0 0 2.0259 0.5996 -2.1299 H 0 0 0 0 0 0 0.7158 -1.4443 -1.8867 H 0 0 0 0 0 0 4.3861 4.3436 -1.8061 H 0 0 0 0 0 0 4.9114 4.1839 -0.1218 H 0 0 0 0 0 0 4.7357 6.7958 0.3342 H 0 0 0 0 0 0 3.2303 7.5948 -0.0745 H 0 0 0 0 0 0 2.7949 8.0322 2.3752 H 0 0 0 0 0 0 4.2952 7.2350 2.7876 H 0 0 0 0 0 0 6.4970 8.2867 2.3069 H 0 0 0 0 0 0 7.7113 10.4247 1.9188 H 0 0 0 0 0 0 4.0206 12.3746 0.8904 H 0 0 0 0 0 0 2.7732 10.2608 1.2674 H 0 0 0 0 0 0 7.0376 13.6548 3.2318 H 0 0 0 0 0 0 8.4429 13.9166 2.3718 H 0 0 0 0 0 0 2.9998 5.7227 0.8712 N 0 3 0 0 0 0 3.4275 5.1622 1.5952 H 0 0 0 0 0 0 2.0485 5.9144 1.1751 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 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 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 18 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 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 53 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 53 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 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03971724 > 16_S_53_18_15_17 > 6.31791 > 5.69739e-05 > 1 > 16_S_53_18_15_17 > 16_S_53_18_15_17 > ZINC03971724-571 $$$$ ZINC03972799 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 1.2424 9.9521 -7.1819 C 0 0 0 0 0 0 0.6717 11.0517 -6.2840 C 0 0 0 0 0 0 -0.3091 10.8367 -5.3729 C 0 0 0 0 0 0 -1.0673 9.6010 -5.1147 C 0 0 0 0 0 0 -1.5279 8.7649 -6.1557 C 0 0 0 0 0 0 -2.2459 7.5886 -5.8664 C 0 0 0 0 0 0 -2.5094 7.2294 -4.5303 C 0 0 0 0 0 0 -2.0649 8.0683 -3.4873 C 0 0 0 0 0 0 -1.3479 9.2441 -3.7798 C 0 0 0 0 0 0 -3.2027 6.1047 -4.2724 N 0 0 0 0 0 0 -3.1420 5.1720 -3.3073 C 0 0 0 0 0 0 -4.2893 4.4040 -3.0170 C 0 0 0 0 0 0 -4.2439 3.4125 -2.0164 C 0 0 0 0 0 0 -3.0459 3.1893 -1.3115 C 0 0 0 0 0 0 -1.8953 3.9504 -1.5924 C 0 0 0 0 0 0 -1.9443 4.9385 -2.5949 C 0 0 0 0 0 0 -2.9849 1.9111 -0.0566 S 0 0 0 0 0 0 -4.3140 1.7405 0.5358 O 0 0 0 0 0 0 -1.7934 2.0856 0.7892 O 0 0 0 0 0 0 -2.6874 0.4849 -0.9595 N 0 0 2 0 0 0 -1.3421 0.1589 -1.4407 C 0 0 0 0 0 0 -0.6534 -0.8060 -0.4532 C 0 0 0 0 0 0 -0.5196 -0.9959 2.0160 C 0 0 0 0 0 0 1.0346 0.4978 0.8199 C 0 0 0 0 0 0 1.2076 12.4174 -6.3847 C 0 0 0 0 0 0 0.9649 13.2899 -5.5411 O 0 0 0 0 0 0 2.0018 12.5853 -7.5209 N 0 0 0 0 0 0 2.5613 13.7105 -7.8160 C 0 0 0 0 0 0 2.4995 14.8933 -7.1230 N 0 0 0 0 0 0 3.3210 13.7857 -8.9512 N 0 0 0 0 0 0 0.8533 10.0536 -8.1949 H 0 0 0 0 0 0 2.3299 10.0204 -7.2270 H 0 0 0 0 0 0 1.0171 8.9538 -6.8132 H 0 0 0 0 0 0 -0.6290 11.6696 -4.7604 H 0 0 0 0 0 0 -1.3452 9.0303 -7.1866 H 0 0 0 0 0 0 -2.5856 6.9672 -6.6818 H 0 0 0 0 0 0 -2.2779 7.8225 -2.4576 H 0 0 0 0 0 0 -1.0125 9.8767 -2.9707 H 0 0 0 0 0 0 -3.9220 5.9363 -4.9618 H 0 0 0 0 0 0 -5.2143 4.5779 -3.5486 H 0 0 0 0 0 0 -5.1253 2.8328 -1.7820 H 0 0 0 0 0 0 -0.9828 3.7838 -1.0410 H 0 0 0 0 0 0 -1.0588 5.5180 -2.8155 H 0 0 0 0 0 0 -3.4540 0.2876 -1.6073 H 0 0 0 0 0 0 -1.4365 -0.3272 -2.4136 H 0 0 0 0 0 0 -0.7630 1.0694 -1.6057 H 0 0 0 0 0 0 -1.3225 -1.6503 -0.2736 H 0 0 0 0 0 0 0.2437 -1.2345 -0.9046 H 0 0 0 0 0 0 0.1348 -1.8690 2.0014 H 0 0 0 0 0 0 -0.3271 -0.4408 2.9357 H 0 0 0 0 0 0 -1.5535 -1.3428 2.0610 H 0 0 0 0 0 0 1.1350 1.1887 -0.0182 H 0 0 0 0 0 0 1.1919 1.0740 1.7332 H 0 0 0 0 0 0 1.8298 -0.2460 0.7473 H 0 0 0 0 0 0 1.9508 14.9113 -6.2659 H 0 0 0 0 0 0 2.9292 15.7719 -7.3542 H 0 0 0 0 0 0 3.4345 12.9799 -9.5464 H 0 0 0 0 0 0 3.7983 14.6038 -9.2890 H 0 0 0 0 0 0 -0.3041 -0.1378 0.8278 N 0 3 0 0 0 0 -0.9737 0.6317 0.9199 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 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 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 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 2 0 0 0 17 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 47 1 0 0 0 22 48 1 0 0 0 22 59 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 59 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 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 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03972799 > -63.3612 > 9.73949e-05 > 1 > 20_S_17_21_44 > 20_S_17_21_44 > ZINC03972799-572 $$$$ ZINC03972980 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -2.9196 0.3305 5.9658 C 0 0 0 0 0 0 -1.9437 1.3242 5.3307 C 0 0 0 0 0 0 -0.6890 0.6897 5.1417 O 0 0 0 0 0 0 0.3208 1.3758 4.6036 C 0 0 0 0 0 0 0.2862 2.5531 4.2354 O 0 0 0 0 0 0 1.6028 0.5412 4.4928 C 0 0 0 0 0 0 2.6640 1.2985 3.8132 N 0 0 0 0 0 0 3.5994 1.9944 4.7109 C 0 0 0 0 0 0 4.4125 3.1054 4.0240 C 0 0 0 0 0 0 3.6776 2.3613 1.7865 C 0 0 2 0 0 0 3.1230 3.2937 1.6632 H 0 0 0 0 0 0 2.6943 1.3739 2.4616 C 0 0 0 0 0 0 1.9646 0.6894 1.7530 O 0 0 0 0 0 0 4.1504 1.8990 0.3728 C 0 0 0 0 0 0 3.1053 2.0561 -0.7650 C 0 0 0 0 0 0 3.5750 1.4756 -2.1146 C 0 0 0 0 0 0 2.5035 1.5000 -3.1303 N 0 0 0 0 0 0 2.6019 1.0797 -4.4116 C 0 0 0 0 0 0 1.5092 1.1429 -5.2055 N 0 0 0 0 0 0 1.3757 0.5594 -6.8399 S 0 0 0 0 0 0 2.7535 0.4506 -7.3473 O 0 0 0 0 0 0 0.4958 -0.6118 -6.7406 O 0 0 0 0 0 0 0.5216 1.8947 -7.6695 C 0 0 0 0 0 0 -0.8847 1.8765 -7.7550 C 0 0 0 0 0 0 -1.5565 2.9436 -8.3835 C 0 0 0 0 0 0 -0.8230 4.0225 -8.9213 C 0 0 0 0 0 0 0.5854 4.0314 -8.8354 C 0 0 0 0 0 0 1.2612 2.9663 -8.2076 C 0 0 0 0 0 0 -1.5476 5.1597 -9.6138 C 0 0 0 0 0 0 -2.5560 -0.0153 6.9339 H 0 0 0 0 0 0 -3.8949 0.7916 6.1236 H 0 0 0 0 0 0 -3.0640 -0.5428 5.3294 H 0 0 0 0 0 0 -1.8259 2.1975 5.9742 H 0 0 0 0 0 0 -2.3325 1.6724 4.3726 H 0 0 0 0 0 0 1.3780 -0.3809 3.9540 H 0 0 0 0 0 0 1.9187 0.2489 5.4947 H 0 0 0 0 0 0 4.2765 1.2451 5.1261 H 0 0 0 0 0 0 3.0598 2.4151 5.5628 H 0 0 0 0 0 0 5.2870 3.3621 4.6252 H 0 0 0 0 0 0 3.8112 4.0143 3.9463 H 0 0 0 0 0 0 4.4663 0.8547 0.4250 H 0 0 0 0 0 0 5.0381 2.4622 0.0813 H 0 0 0 0 0 0 2.1649 1.5750 -0.4983 H 0 0 0 0 0 0 2.8702 3.1145 -0.8900 H 0 0 0 0 0 0 4.4362 2.0332 -2.4866 H 0 0 0 0 0 0 3.8931 0.4399 -1.9824 H 0 0 0 0 0 0 1.6006 1.8080 -2.7908 H 0 0 0 0 0 0 3.8534 0.3353 -5.8315 H 0 0 0 0 0 0 0.6093 1.4618 -4.8815 H 0 0 0 0 0 0 -1.4465 1.0422 -7.3584 H 0 0 0 0 0 0 -2.6352 2.9263 -8.4651 H 0 0 0 0 0 0 1.1494 4.8494 -9.2634 H 0 0 0 0 0 0 2.3405 2.9658 -8.1546 H 0 0 0 0 0 0 -1.6698 4.9383 -10.6748 H 0 0 0 0 0 0 -2.5374 5.3157 -9.1832 H 0 0 0 0 0 0 -0.9927 6.0941 -9.5232 H 0 0 0 0 0 0 4.8275 2.6729 2.6725 N 0 3 0 0 0 0 5.3926 1.8407 2.7750 H 0 0 0 0 0 0 5.3901 3.4037 2.2597 H 0 0 0 0 0 0 3.7830 0.6154 -4.8464 N 0 3 0 0 0 0 4.6053 0.5081 -4.2743 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 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 10 57 1 0 0 0 12 13 2 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 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 60 2 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 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 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 48 60 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 57 1 60 1 M END > ZINC03972980 > 10_S_57_12_14_11 > 79.1767 > 0.000114654 > 1 > 10_S_57_12_14_11 > 10_S_57_12_14_11 > ZINC03972980-573 $$$$ ZINC03973000 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.0887 -5.4677 -3.7144 C 0 0 0 0 0 0 -3.0726 -6.3294 -2.9918 C 0 0 0 0 0 0 -1.9209 -6.7824 -3.6704 C 0 0 0 0 0 0 -0.9886 -7.6043 -3.0066 C 0 0 0 0 0 0 -1.2105 -7.9642 -1.6632 C 0 0 0 0 0 0 -2.3668 -7.5314 -0.9855 C 0 0 0 0 0 0 -3.2973 -6.7092 -1.6512 C 0 0 0 0 0 0 0.0031 -8.9587 -0.7994 S 0 0 0 0 0 0 0.7871 -9.7067 -1.7898 O 0 0 0 0 0 0 -0.6566 -9.6287 0.3278 O 0 0 0 0 0 0 1.0721 -7.7753 -0.1142 N 0 0 0 0 0 0 0.6669 -7.0215 1.0850 C 0 0 0 0 0 0 0.2360 -5.5942 0.7034 C 0 0 0 0 0 0 1.6392 -5.6809 -1.3119 C 0 0 0 0 0 0 2.0809 -7.1133 -0.9592 C 0 0 0 0 0 0 1.0560 -3.4738 -0.3051 C 0 0 0 0 0 0 1.7562 -2.7105 0.8114 C 0 0 0 0 0 0 2.5226 -3.3472 1.5349 O 0 0 0 0 0 0 1.4916 -1.4048 0.9478 N 0 0 0 0 0 0 2.0051 -0.6387 1.9423 N 0 0 0 0 0 0 1.6136 0.5828 2.0954 C 0 0 0 0 0 0 0.5294 1.2542 1.3503 C 0 0 0 0 0 0 0.7107 2.5886 0.9200 C 0 0 0 0 0 0 -0.3011 3.2546 0.1960 C 0 0 0 0 0 0 -1.5023 2.5831 -0.1020 C 0 0 0 0 0 0 -1.6913 1.2640 0.3366 C 0 0 0 0 0 0 -0.6969 0.6044 1.0763 C 0 0 0 0 0 0 -2.8588 0.6482 0.0185 O 0 0 0 0 0 0 -2.5068 3.1748 -0.8119 O 0 0 0 0 0 0 -4.8498 -6.0956 -4.1795 H 0 0 0 0 0 0 -4.5867 -4.7847 -3.0253 H 0 0 0 0 0 0 -3.6166 -4.8715 -4.4960 H 0 0 0 0 0 0 -1.7610 -6.5192 -4.7073 H 0 0 0 0 0 0 -0.1138 -7.9718 -3.5245 H 0 0 0 0 0 0 -2.5408 -7.8427 0.0350 H 0 0 0 0 0 0 -4.1939 -6.3890 -1.1376 H 0 0 0 0 0 0 1.5041 -6.9971 1.7851 H 0 0 0 0 0 0 -0.1406 -7.5406 1.6052 H 0 0 0 0 0 0 0.0330 -5.0292 1.6153 H 0 0 0 0 0 0 -0.6937 -5.6101 0.1339 H 0 0 0 0 0 0 0.7822 -5.6943 -1.9862 H 0 0 0 0 0 0 2.4505 -5.1836 -1.8464 H 0 0 0 0 0 0 3.0322 -7.1027 -0.4240 H 0 0 0 0 0 0 2.2576 -7.6948 -1.8662 H 0 0 0 0 0 0 -0.0103 -3.2423 -0.3320 H 0 0 0 0 0 0 1.4876 -3.1401 -1.2501 H 0 0 0 0 0 0 0.8599 -0.9200 0.3238 H 0 0 0 0 0 0 2.1373 1.1850 2.8396 H 0 0 0 0 0 0 1.6332 3.1098 1.1367 H 0 0 0 0 0 0 -0.1413 4.2729 -0.1283 H 0 0 0 0 0 0 -0.8919 -0.3934 1.4394 H 0 0 0 0 0 0 -3.3832 1.3063 -0.4291 H 0 0 0 0 0 0 -2.3487 4.0854 -1.0172 H 0 0 0 0 0 0 1.3002 -4.9202 -0.0839 N 0 3 0 0 0 0 2.1224 -4.9011 0.5181 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 15 1 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 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 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 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 47 1 0 0 0 20 21 2 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 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03973000 > -25.5844 > 7.17832e-05 > 1 > ZINC03973000-574 $$$$ ZINC03973004 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.2976 1.2462 7.5724 C 0 0 0 0 0 0 1.4550 1.3721 6.3193 C 0 0 0 0 0 0 0.5382 2.4373 6.1893 C 0 0 0 0 0 0 -0.2537 2.5497 5.0291 C 0 0 0 0 0 0 -0.1237 1.5941 4.0028 C 0 0 0 0 0 0 0.7847 0.5253 4.1274 C 0 0 0 0 0 0 1.5754 0.4152 5.2887 C 0 0 0 0 0 0 -1.1196 1.7412 2.5210 S 0 0 0 0 0 0 -2.2909 2.5834 2.7985 O 0 0 0 0 0 0 -1.2731 0.4173 1.9031 O 0 0 0 0 0 0 -0.0989 2.6598 1.4605 N 0 0 0 0 0 0 0.4606 1.9697 0.2865 C 0 0 0 0 0 0 -0.5735 2.0087 -0.8576 C 0 0 0 0 0 0 -1.5039 4.1024 0.0545 C 0 0 0 0 0 0 -0.4730 4.0602 1.2024 C 0 0 0 0 0 0 -1.7037 3.6398 -2.4210 C 0 0 0 0 0 0 -3.1113 3.0336 -2.4691 C 0 0 0 0 0 0 -3.5340 2.4185 -1.4960 O 0 0 0 0 0 0 -3.8201 3.2110 -3.5949 N 0 0 0 0 0 0 -5.0721 2.7245 -3.7585 N 0 0 0 0 0 0 -5.6620 2.9523 -4.8784 C 0 0 0 0 0 0 -7.0224 2.4693 -5.1603 C 0 0 0 0 0 0 -7.7630 1.7228 -4.2107 C 0 0 0 0 0 0 -9.0660 1.2727 -4.5095 C 0 0 0 0 0 0 -9.6347 1.5685 -5.7628 C 0 0 0 0 0 0 -8.9032 2.3078 -6.7049 C 0 0 0 0 0 0 -7.6044 2.7592 -6.4137 C 0 0 0 0 0 0 -9.4938 2.5681 -7.8996 O 0 0 0 0 0 0 -10.8920 1.1557 -6.1000 O 0 0 0 0 0 0 1.7754 0.6469 8.3189 H 0 0 0 0 0 0 3.2527 0.7664 7.3561 H 0 0 0 0 0 0 2.5057 2.2255 8.0050 H 0 0 0 0 0 0 0.4341 3.1657 6.9816 H 0 0 0 0 0 0 -0.9638 3.3573 4.9273 H 0 0 0 0 0 0 0.8646 -0.2083 3.3387 H 0 0 0 0 0 0 2.2676 -0.4092 5.3895 H 0 0 0 0 0 0 0.7251 0.9411 0.5412 H 0 0 0 0 0 0 1.3928 2.4535 -0.0083 H 0 0 0 0 0 0 -0.1496 1.5405 -1.7470 H 0 0 0 0 0 0 -1.4474 1.4158 -0.5825 H 0 0 0 0 0 0 -1.7458 5.1402 -0.1786 H 0 0 0 0 0 0 -2.4347 3.6340 0.3783 H 0 0 0 0 0 0 0.4203 4.6337 0.9511 H 0 0 0 0 0 0 -0.8775 4.5163 2.1087 H 0 0 0 0 0 0 -1.7880 4.7120 -2.6038 H 0 0 0 0 0 0 -1.1272 3.2288 -3.2509 H 0 0 0 0 0 0 -3.4515 3.7213 -4.3845 H 0 0 0 0 0 0 -5.1570 3.5206 -5.6616 H 0 0 0 0 0 0 -7.3370 1.4892 -3.2448 H 0 0 0 0 0 0 -9.6146 0.7050 -3.7725 H 0 0 0 0 0 0 -7.0675 3.3259 -7.1602 H 0 0 0 0 0 0 -10.3552 2.1658 -7.8581 H 0 0 0 0 0 0 -11.3270 0.6633 -5.4197 H 0 0 0 0 0 0 -0.9482 3.4216 -1.1496 N 0 3 0 0 0 0 -0.0649 3.8809 -1.3029 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 15 1 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 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 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 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 47 1 0 0 0 20 21 2 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 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03973004 > -23.5231 > 8.63215e-05 > 1 > ZINC03973004-575 $$$$ ZINC03974519 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0068 7.1151 -1.5422 C 0 0 0 0 0 0 -0.3853 7.2090 -2.9453 C 0 0 0 0 0 0 0.4455 5.7642 -4.7825 C 0 0 0 0 0 0 -0.8454 5.1199 -5.3124 C 0 0 0 0 0 0 1.7353 5.9525 -2.6600 C 0 0 0 0 0 0 2.4281 4.6149 -2.7770 C 0 0 0 0 0 0 2.0420 3.3697 -2.3494 C 0 0 0 0 0 0 3.0549 2.4605 -2.6422 N 0 0 0 0 0 0 4.0231 3.0750 -3.2402 N 0 0 0 0 0 0 3.6785 4.3821 -3.3480 N 0 0 0 0 0 0 4.5393 5.2872 -4.0189 C 0 0 0 0 0 0 5.9694 5.2325 -3.9934 C 0 0 0 0 0 0 6.4664 6.2063 -4.7070 N 0 0 0 0 0 0 5.3491 6.8940 -5.2068 O 0 0 0 0 0 0 4.1580 6.2991 -4.7603 N 0 0 0 0 0 0 6.8035 4.3350 -3.3129 N 0 0 0 0 0 0 0.7347 3.0187 -1.7255 C 0 0 0 0 0 0 -0.2071 3.8177 -1.7468 O 0 0 0 0 0 0 0.6955 1.8030 -1.1717 N 0 0 0 0 0 0 -0.3933 1.2730 -0.5570 N 0 0 0 0 0 0 -0.3330 0.0722 -0.0884 C 0 0 0 0 0 0 0.8734 -0.7836 -0.0783 C 0 0 0 0 0 0 2.0175 -0.3233 0.6142 C 0 0 0 0 0 0 3.1913 -1.0957 0.6608 C 0 0 0 0 0 0 3.2328 -2.3444 0.0182 C 0 0 0 0 0 0 2.1007 -2.8259 -0.6686 C 0 0 0 0 0 0 0.9085 -2.0527 -0.7222 C 0 0 0 0 0 0 -0.2055 -2.5759 -1.4282 C 0 0 0 0 0 0 -0.1344 -3.8335 -2.0572 C 0 0 0 0 0 0 1.0498 -4.5886 -1.9938 C 0 0 0 0 0 0 2.1651 -4.0849 -1.3011 C 0 0 0 0 0 0 -0.2597 7.0682 -0.7501 H 0 0 0 0 0 0 -1.6264 7.9903 -1.3400 H 0 0 0 0 0 0 -1.6507 6.2391 -1.4462 H 0 0 0 0 0 0 0.2395 8.1001 -3.0293 H 0 0 0 0 0 0 -1.2036 7.3539 -3.6515 H 0 0 0 0 0 0 0.6533 6.7006 -5.3040 H 0 0 0 0 0 0 1.2661 5.0949 -5.0427 H 0 0 0 0 0 0 -1.7198 5.7572 -5.1803 H 0 0 0 0 0 0 -0.7601 4.9165 -6.3811 H 0 0 0 0 0 0 -1.0486 4.1675 -4.8197 H 0 0 0 0 0 0 1.6194 6.1623 -1.5966 H 0 0 0 0 0 0 2.3480 6.7683 -3.0395 H 0 0 0 0 0 0 6.4547 3.5026 -2.8600 H 0 0 0 0 0 0 7.8036 4.3865 -3.4527 H 0 0 0 0 0 0 1.5137 1.2092 -1.2415 H 0 0 0 0 0 0 -1.2448 -0.3594 0.3266 H 0 0 0 0 0 0 1.9942 0.6269 1.1292 H 0 0 0 0 0 0 4.0581 -0.7373 1.1977 H 0 0 0 0 0 0 4.1366 -2.9361 0.0618 H 0 0 0 0 0 0 -1.1338 -2.0295 -1.5030 H 0 0 0 0 0 0 -0.9916 -4.2219 -2.5888 H 0 0 0 0 0 0 1.1027 -5.5551 -2.4748 H 0 0 0 0 0 0 3.0702 -4.6738 -1.2571 H 0 0 0 0 0 0 0.3957 5.9948 -3.3114 N 0 3 0 0 0 0 -0.1065 5.2051 -2.9042 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 55 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 55 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 5 43 1 0 0 0 5 55 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 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 21 2 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 31 1 0 0 0 26 27 1 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 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03974519 > 59.0007 > 7.03719e-05 > 1 > ZINC03974519-576 $$$$ ZINC03974520 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.7287 -0.1605 0.6038 C 0 0 0 0 0 0 4.5539 1.1378 1.4086 C 0 0 0 0 0 0 2.8593 2.3532 2.7519 C 0 0 0 0 0 0 2.7208 1.4650 3.9986 C 0 0 0 0 0 0 2.6155 2.1970 0.2779 C 0 0 0 0 0 0 1.1142 2.3664 0.2543 C 0 0 0 0 0 0 0.1097 1.4353 0.3363 C 0 0 0 0 0 0 -1.1157 2.0842 0.2109 N 0 0 0 0 0 0 -0.9157 3.3552 0.0764 N 0 0 0 0 0 0 0.4233 3.5681 0.1055 N 0 0 0 0 0 0 0.9311 4.8899 0.0353 C 0 0 0 0 0 0 0.3584 5.9499 -0.7374 C 0 0 0 0 0 0 1.0614 7.0401 -0.5902 N 0 0 0 0 0 0 2.0950 6.6866 0.2918 O 0 0 0 0 0 0 1.9902 5.3371 0.6658 N 0 0 0 0 0 0 -0.7613 5.9187 -1.5798 N 0 0 0 0 0 0 0.2813 -0.0248 0.5812 C 0 0 0 0 0 0 1.3678 -0.4736 0.9607 O 0 0 0 0 0 0 -0.8137 -0.7590 0.3571 N 0 0 0 0 0 0 -0.8724 -2.1007 0.5299 N 0 0 0 0 0 0 -1.9959 -2.6801 0.2937 C 0 0 0 0 0 0 -2.2132 -4.1332 0.4566 C 0 0 0 0 0 0 -3.4816 -4.4986 0.9627 C 0 0 0 0 0 0 -3.8129 -5.8440 1.1960 C 0 0 0 0 0 0 -2.8763 -6.8512 0.9187 C 0 0 0 0 0 0 -1.6130 -6.5177 0.3935 C 0 0 0 0 0 0 -1.2649 -5.1586 0.1470 C 0 0 0 0 0 0 0.0099 -4.8956 -0.4208 C 0 0 0 0 0 0 0.9114 -5.9387 -0.7067 C 0 0 0 0 0 0 0.5573 -7.2711 -0.4378 C 0 0 0 0 0 0 -0.7048 -7.5587 0.1086 C 0 0 0 0 0 0 4.1535 -0.9811 1.0362 H 0 0 0 0 0 0 4.4288 -0.0563 -0.4388 H 0 0 0 0 0 0 5.7749 -0.4704 0.6018 H 0 0 0 0 0 0 5.1514 1.9417 0.9745 H 0 0 0 0 0 0 4.9718 0.9612 2.4003 H 0 0 0 0 0 0 3.6404 3.1025 2.8949 H 0 0 0 0 0 0 1.9289 2.9135 2.6545 H 0 0 0 0 0 0 2.4728 2.0693 4.8728 H 0 0 0 0 0 0 1.9229 0.7300 3.8797 H 0 0 0 0 0 0 3.6381 0.9260 4.2364 H 0 0 0 0 0 0 2.8823 1.5753 -0.5769 H 0 0 0 0 0 0 3.1386 3.1372 0.1120 H 0 0 0 0 0 0 -1.3886 5.1290 -1.6280 H 0 0 0 0 0 0 -1.0794 6.7749 -2.0136 H 0 0 0 0 0 0 -1.6617 -0.2903 0.0649 H 0 0 0 0 0 0 -2.8589 -2.0853 -0.0114 H 0 0 0 0 0 0 -4.2165 -3.7410 1.1959 H 0 0 0 0 0 0 -4.7841 -6.1044 1.5922 H 0 0 0 0 0 0 -3.1369 -7.8841 1.1023 H 0 0 0 0 0 0 0.3282 -3.8951 -0.6622 H 0 0 0 0 0 0 1.8767 -5.7161 -1.1378 H 0 0 0 0 0 0 1.2477 -8.0729 -0.6579 H 0 0 0 0 0 0 -0.9747 -8.5872 0.3021 H 0 0 0 0 0 0 3.1293 1.5571 1.5219 N 0 3 0 0 0 0 2.5893 0.6948 1.6024 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 55 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 55 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 5 43 1 0 0 0 5 55 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 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 21 2 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 31 1 0 0 0 26 27 1 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 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03974520 > 58.5692 > 6.02149e-05 > 1 > ZINC03974520-577 $$$$ ZINC03974958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3988 3.9852 7.9306 C 0 0 0 0 0 0 0.3613 3.9688 6.8262 C 0 0 0 0 0 0 -0.5472 5.0412 6.6948 C 0 0 0 0 0 0 -1.5162 5.0232 5.6718 C 0 0 0 0 0 0 -1.5722 3.9306 4.7857 C 0 0 0 0 0 0 -0.6670 2.8588 4.9072 C 0 0 0 0 0 0 0.3012 2.8793 5.9308 C 0 0 0 0 0 0 -2.7835 3.9325 3.4666 S 0 0 0 0 0 0 -4.1151 4.1176 4.0556 O 0 0 0 0 0 0 -2.5197 2.8294 2.5343 O 0 0 0 0 0 0 -2.4221 5.3870 2.5948 N 0 0 0 0 0 0 -1.2320 5.3562 1.7205 C 0 0 0 0 0 0 -1.5944 4.8276 0.3118 C 0 0 0 0 0 0 -3.9255 5.5164 0.6458 C 0 0 0 0 0 0 -3.5651 6.1180 2.0155 C 0 0 0 0 0 0 -3.0078 5.3967 -1.7043 C 0 0 0 0 0 0 -3.5444 4.0158 -2.0961 C 0 0 0 0 0 0 -3.6183 3.1370 -1.2445 O 0 0 0 0 0 0 -3.9077 3.8397 -3.3752 N 0 0 0 0 0 0 -4.4699 2.6948 -3.8359 N 0 0 0 0 0 0 -4.7734 2.5752 -5.0855 C 0 0 0 0 0 0 -4.4266 3.5274 -6.1638 C 0 0 0 0 0 0 -3.0985 3.9948 -6.2978 C 0 0 0 0 0 0 -2.7548 4.8953 -7.3228 C 0 0 0 0 0 0 -3.7318 5.3275 -8.2361 C 0 0 0 0 0 0 -5.0538 4.8506 -8.1299 C 0 0 0 0 0 0 -5.4046 3.9501 -7.1006 C 0 0 0 0 0 0 -6.6967 3.5080 -7.0128 O 0 0 0 0 0 0 -3.3782 6.2057 -9.2168 O 0 0 0 0 0 0 1.0367 4.5356 8.7997 H 0 0 0 0 0 0 1.6395 2.9722 8.2555 H 0 0 0 0 0 0 2.3163 4.4600 7.5821 H 0 0 0 0 0 0 -0.5077 5.8754 7.3814 H 0 0 0 0 0 0 -2.2218 5.8342 5.5666 H 0 0 0 0 0 0 -0.7225 2.0242 4.2229 H 0 0 0 0 0 0 0.9924 2.0536 6.0301 H 0 0 0 0 0 0 -0.4605 4.7285 2.1721 H 0 0 0 0 0 0 -0.8093 6.3602 1.6606 H 0 0 0 0 0 0 -0.7266 4.9251 -0.3419 H 0 0 0 0 0 0 -1.8203 3.7622 0.3516 H 0 0 0 0 0 0 -4.7613 6.0688 0.2139 H 0 0 0 0 0 0 -4.2628 4.4855 0.7724 H 0 0 0 0 0 0 -3.3072 7.1740 1.9240 H 0 0 0 0 0 0 -4.4248 6.0844 2.6871 H 0 0 0 0 0 0 -3.7284 6.1466 -2.0336 H 0 0 0 0 0 0 -2.0917 5.5800 -2.2673 H 0 0 0 0 0 0 -3.8291 4.5753 -4.0632 H 0 0 0 0 0 0 -5.3478 1.6964 -5.3824 H 0 0 0 0 0 0 -2.3281 3.6435 -5.6267 H 0 0 0 0 0 0 -1.7364 5.2445 -7.4221 H 0 0 0 0 0 0 -5.8011 5.1800 -8.8367 H 0 0 0 0 0 0 -7.2568 3.7537 -7.7347 H 0 0 0 0 0 0 -4.0426 6.3752 -9.8687 H 0 0 0 0 0 0 -2.7390 5.5967 -0.2475 N 0 3 0 0 0 0 -2.4458 6.5578 -0.1786 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 15 1 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 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 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 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 47 1 0 0 0 20 21 2 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 29 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03974958 > 5.84009 > 0.000105772 > 1 > ZINC03974958-578 $$$$ ZINC03975545 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -5.7909 8.5122 -0.3228 C 0 0 0 0 0 0 -5.4038 7.3299 -1.0970 N 0 0 0 0 0 0 -4.3688 6.5330 -0.5470 C 0 0 0 0 0 0 -2.4241 5.8869 -0.0673 N 0 0 0 0 0 0 -3.2471 4.8429 0.0218 N 0 0 0 0 0 0 -4.4921 5.2238 -0.2792 N 0 0 0 0 0 0 -6.0456 7.0744 -2.2730 C 0 0 0 0 0 0 -6.9842 7.7789 -2.6504 O 0 0 0 0 0 0 -5.6494 5.9172 -3.2368 C 0 0 2 0 0 0 -5.7983 6.3345 -4.2351 H 0 0 0 0 0 0 -6.6087 4.7153 -3.0883 C 0 0 0 0 0 0 -6.5696 3.7133 -4.2551 C 0 0 0 0 0 0 -7.6095 2.5965 -4.0791 C 0 0 0 0 0 0 -7.6454 1.6224 -5.2639 C 0 0 0 0 0 0 -8.6573 0.5750 -5.0573 N 0 0 0 0 0 0 -9.1391 -0.2780 -5.9824 C 0 0 0 0 0 0 -10.1653 -1.2933 -5.5901 C 0 0 0 0 0 0 -10.5025 -2.0507 -6.6356 F 0 0 0 0 0 0 -4.2578 5.4781 -3.1364 N 0 0 0 0 0 0 -3.3608 5.3134 -4.1091 C 0 0 0 0 0 0 -3.6449 5.4041 -5.2977 O 0 0 0 0 0 0 -1.9083 5.0633 -3.6907 C 0 0 2 0 0 0 -1.2916 5.1533 -4.5866 H 0 0 0 0 0 0 -1.7183 3.6494 -3.1117 C 0 0 0 0 0 0 -0.2855 3.3714 -2.6992 C 0 0 0 0 0 0 0.6933 3.0910 -3.6766 C 0 0 0 0 0 0 2.0296 2.8683 -3.2922 C 0 0 0 0 0 0 2.3910 2.9232 -1.9325 C 0 0 0 0 0 0 1.4149 3.1956 -0.9552 C 0 0 0 0 0 0 0.0782 3.4177 -1.3361 C 0 0 0 0 0 0 -6.8451 8.4648 -0.0471 H 0 0 0 0 0 0 -5.2137 8.5937 0.5997 H 0 0 0 0 0 0 -5.6258 9.4226 -0.8999 H 0 0 0 0 0 0 -6.4053 4.2015 -2.1469 H 0 0 0 0 0 0 -7.6284 5.0959 -2.9980 H 0 0 0 0 0 0 -6.7508 4.2471 -5.1896 H 0 0 0 0 0 0 -5.5723 3.2795 -4.3356 H 0 0 0 0 0 0 -7.3933 2.0548 -3.1563 H 0 0 0 0 0 0 -8.5953 3.0469 -3.9483 H 0 0 0 0 0 0 -7.8760 2.1702 -6.1786 H 0 0 0 0 0 0 -6.6686 1.1561 -5.4012 H 0 0 0 0 0 0 -8.9932 0.4812 -4.1057 H 0 0 0 0 0 0 -9.1727 -0.9539 -7.8741 H 0 0 0 0 0 0 -9.7842 -1.9589 -4.8128 H 0 0 0 0 0 0 -11.0757 -0.8120 -5.2267 H 0 0 0 0 0 0 -3.9832 5.3112 -2.1632 H 0 0 0 0 0 0 -2.0140 2.9037 -3.8518 H 0 0 0 0 0 0 -2.3756 3.4869 -2.2554 H 0 0 0 0 0 0 0.4323 3.0392 -4.7244 H 0 0 0 0 0 0 2.7808 2.6490 -4.0382 H 0 0 0 0 0 0 3.4160 2.7473 -1.6366 H 0 0 0 0 0 0 1.6908 3.2277 0.0900 H 0 0 0 0 0 0 -0.6592 3.6175 -0.5684 H 0 0 0 0 0 0 -1.5292 7.0153 -3.1424 H 0 0 0 0 0 0 -2.0113 6.0924 -1.8859 H 0 0 0 0 0 0 -3.0920 6.9490 -0.5319 N 0 5 0 0 0 0 -8.7397 -0.2645 -7.2646 N 0 3 0 0 0 0 -8.0641 0.3756 -7.6527 H 0 0 0 0 0 0 -1.4442 6.0944 -2.7456 N 0 3 0 0 0 0 -0.4959 5.9055 -2.4609 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 7 1 0 0 0 3 6 2 0 0 0 3 56 1 0 0 0 4 5 2 0 0 0 4 56 1 0 0 0 5 6 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 19 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 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 42 1 0 0 0 16 17 1 0 0 0 16 57 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 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 24 1 0 0 0 22 59 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 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 43 57 1 0 0 0 54 59 1 0 0 0 55 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 3 56 -1 57 1 59 1 M END > ZINC03975545 > 9_S_19_7_11_10 > 22_S_59_20_24_23 > -97.1734 > 8.35278e-05 > 1 > 9_S_19_7_11_10 > 22_S_59_20_24_23 > 9_S_19_7_11_10 > 22_S_59_20_24_23 > ZINC03975545-579 $$$$ ZINC03976197 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.5105 5.2021 3.0182 C 0 0 0 0 0 0 1.2191 4.7710 3.3797 C 0 0 0 0 0 0 0.2299 4.6032 2.3908 C 0 0 0 0 0 0 0.5273 4.8716 1.0369 C 0 0 0 0 0 0 1.8226 5.2951 0.6790 C 0 0 0 0 0 0 2.8126 5.4628 1.6673 C 0 0 0 0 0 0 -0.4188 4.7087 0.0575 O 0 0 0 0 0 0 -1.5906 5.4101 0.1791 C 0 0 0 0 0 0 -2.8133 4.7115 0.1799 C 0 0 0 0 0 0 -4.0303 5.4113 0.2941 C 0 0 0 0 0 0 -4.0323 6.8185 0.4037 C 0 0 0 0 0 0 -2.8078 7.5190 0.3991 C 0 0 0 0 0 0 -1.5918 6.8175 0.2836 C 0 0 0 0 0 0 -5.3446 7.5706 0.5154 C 0 0 0 0 0 0 -6.1988 7.3014 -0.6306 N 0 0 0 0 0 0 -7.4567 7.7366 -0.7388 C 0 0 0 0 0 0 -8.0032 8.4056 0.1339 O 0 0 0 0 0 0 -8.2158 7.3652 -2.0118 C 0 0 0 0 0 0 -9.3625 8.3568 -2.3290 C 0 0 1 0 0 0 -9.1393 9.3529 -1.9435 H 0 0 0 0 0 0 -9.6098 8.5307 -3.8316 C 0 0 0 0 0 0 -8.7077 8.8706 -4.5959 O 0 0 0 0 0 0 -10.8817 8.3114 -4.2278 N 0 0 0 0 0 0 -11.7101 7.9717 -3.2293 C 0 0 0 0 0 0 -12.9156 7.7839 -3.3872 O 0 0 0 0 0 0 -10.9541 7.8411 -1.6651 S 0 0 0 0 0 0 -11.3203 8.4236 -5.6274 C 0 0 0 0 0 0 -11.8930 9.8191 -5.9407 C 0 0 0 0 0 0 -12.3832 9.9347 -7.3928 C 0 0 0 0 0 0 3.2701 5.3290 3.7765 H 0 0 0 0 0 0 0.9875 4.5666 4.4150 H 0 0 0 0 0 0 -0.7586 4.2695 2.6704 H 0 0 0 0 0 0 2.0551 5.4913 -0.3573 H 0 0 0 0 0 0 3.8042 5.7886 1.3884 H 0 0 0 0 0 0 -2.8120 3.6343 0.0974 H 0 0 0 0 0 0 -4.9611 4.8627 0.3041 H 0 0 0 0 0 0 -2.7916 8.5962 0.4819 H 0 0 0 0 0 0 -0.6560 7.3576 0.2790 H 0 0 0 0 0 0 -5.8480 7.2670 1.4355 H 0 0 0 0 0 0 -5.1662 8.6446 0.5928 H 0 0 0 0 0 0 -5.7898 6.7613 -1.3774 H 0 0 0 0 0 0 -7.4965 7.3393 -2.8323 H 0 0 0 0 0 0 -8.5997 6.3500 -1.9080 H 0 0 0 0 0 0 -10.4879 8.1990 -6.2980 H 0 0 0 0 0 0 -12.0683 7.6546 -5.8337 H 0 0 0 0 0 0 -12.7172 10.0260 -5.2548 H 0 0 0 0 0 0 -11.1254 10.5701 -5.7434 H 0 0 0 0 0 0 -11.5579 9.7488 -8.0830 H 0 0 0 0 0 0 -13.1408 9.1744 -7.5933 H 0 0 0 0 0 0 -13.2702 11.3099 -8.6292 H 0 0 0 0 0 0 -13.7427 11.4358 -7.0583 H 0 0 0 0 0 0 -12.9556 11.2664 -7.6694 N 0 3 0 0 0 0 -12.2568 11.9809 -7.5195 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 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 26 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 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 52 1 0 0 0 50 52 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03976197 > 19_S_26_21_18_20 > -6.59703 > 0.000111262 > 1 > 19_S_26_21_18_20 > 19_S_26_21_18_20 > ZINC03976197-580 $$$$ ZINC03976355 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -0.6529 2.5793 1.8229 C 0 0 0 0 0 0 0.3739 3.0956 0.8021 C 0 0 2 0 0 0 -0.1249 3.0431 -0.1654 H 0 0 0 0 0 0 1.7337 2.3338 0.7571 C 0 0 2 0 0 0 1.5928 1.3697 0.2642 H 0 0 0 0 0 0 2.2308 2.0570 2.2054 C 0 0 0 0 0 0 3.6507 1.4858 2.2749 C 0 0 1 0 0 0 3.6635 0.5384 1.7320 H 0 0 0 0 0 0 4.5764 2.4756 1.5664 C 0 0 0 0 0 0 4.1410 2.6523 0.1122 C 0 0 0 0 0 0 2.3901 3.2902 -1.4809 C 0 0 0 0 0 0 2.9480 4.6000 -2.0943 C 0 0 0 0 0 0 3.2177 4.5070 -3.6186 C 0 0 0 0 0 0 4.6365 4.3473 -3.9548 N 0 0 0 0 0 0 5.4298 3.3610 -3.5214 C 0 0 0 0 0 0 5.0134 2.4628 -2.7948 O 0 0 0 0 0 0 6.7013 3.4750 -3.9260 N 0 0 0 0 0 0 7.8239 2.8240 -3.3465 C 0 0 0 0 0 0 8.9444 2.5506 -4.1570 C 0 0 0 0 0 0 10.0828 1.9327 -3.6041 C 0 0 0 0 0 0 10.1175 1.5962 -2.2359 C 0 0 0 0 0 0 9.0090 1.8820 -1.4052 C 0 0 0 0 0 0 7.8740 2.5010 -1.9705 C 0 0 0 0 0 0 8.9991 1.5753 0.0525 C 0 0 0 0 0 0 8.1002 1.9447 0.8087 O 0 0 0 0 0 0 10.1561 0.7619 0.6203 C 0 0 0 0 0 0 4.0931 1.1953 3.7242 C 0 0 0 0 0 0 5.4100 0.4428 3.7872 C 0 0 0 0 0 0 5.4375 -0.9528 3.5805 C 0 0 0 0 0 0 6.6601 -1.6508 3.6225 C 0 0 0 0 0 0 7.8600 -0.9572 3.8711 C 0 0 0 0 0 0 7.8364 0.4348 4.0809 C 0 0 0 0 0 0 6.6143 1.1333 4.0417 C 0 0 0 0 0 0 0.6648 4.4550 1.0753 O 0 0 0 0 0 0 -1.6109 3.0887 1.7095 H 0 0 0 0 0 0 -0.8419 1.5135 1.6862 H 0 0 0 0 0 0 -0.3332 2.7314 2.8548 H 0 0 0 0 0 0 2.1879 2.9753 2.7946 H 0 0 0 0 0 0 1.5578 1.3525 2.6960 H 0 0 0 0 0 0 5.6023 2.1060 1.5800 H 0 0 0 0 0 0 4.5919 3.4351 2.0858 H 0 0 0 0 0 0 4.2626 1.6999 -0.4078 H 0 0 0 0 0 0 4.8293 3.3507 -0.3624 H 0 0 0 0 0 0 2.7259 2.4080 -2.0251 H 0 0 0 0 0 0 1.3186 3.3038 -1.6584 H 0 0 0 0 0 0 2.2194 5.3922 -1.9125 H 0 0 0 0 0 0 3.8516 4.9388 -1.5874 H 0 0 0 0 0 0 2.6380 3.7049 -4.0793 H 0 0 0 0 0 0 2.8836 5.4291 -4.0964 H 0 0 0 0 0 0 5.0383 5.0507 -4.5560 H 0 0 0 0 0 0 6.9084 4.1088 -4.6799 H 0 0 0 0 0 0 8.9392 2.7995 -5.2085 H 0 0 0 0 0 0 10.9353 1.7171 -4.2327 H 0 0 0 0 0 0 11.0076 1.1281 -1.8404 H 0 0 0 0 0 0 7.0373 2.7298 -1.3279 H 0 0 0 0 0 0 11.0837 1.3307 0.5648 H 0 0 0 0 0 0 9.9639 0.5168 1.6648 H 0 0 0 0 0 0 10.2747 -0.1690 0.0667 H 0 0 0 0 0 0 4.1730 2.1205 4.2972 H 0 0 0 0 0 0 3.3404 0.5919 4.2342 H 0 0 0 0 0 0 4.5234 -1.4962 3.3901 H 0 0 0 0 0 0 6.6786 -2.7200 3.4669 H 0 0 0 0 0 0 8.7975 -1.4936 3.9057 H 0 0 0 0 0 0 8.7564 0.9680 4.2721 H 0 0 0 0 0 0 6.6116 2.2020 4.1997 H 0 0 0 0 0 0 -0.1467 4.9192 1.2526 H 0 0 0 0 0 0 2.7324 3.1281 -0.0349 N 0 3 1 0 0 0 2.6422 4.0454 0.3879 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 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 67 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 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 67 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 67 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 26 56 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 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 M CHG 1 67 1 M END > ZINC03976355 > 2_R_34_4_1_3 > 4_S_67_2_6_5 > 7_R_6_9_27_8 > 67_S_4_11_10_68 > 18.2678 > 0.000118377 > 1 > 2_R_34_4_1_3 > 4_S_67_2_6_5 > 7_R_6_9_27_8 > 67_S_4_11_10_68 > 2_R_34_4_1_3 > 4_S_67_2_6_5 > 7_R_6_9_27_8 > 67_S_4_11_10_68 > ZINC03976355-581 $$$$ ZINC03976862 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.3548 -1.0163 1.4308 C 0 0 0 0 0 0 3.9711 -0.5094 0.0468 C 0 0 0 0 0 0 4.8316 -0.5138 -0.9908 C 0 0 0 0 0 0 6.1336 -0.9790 -0.9613 N 0 0 0 0 0 0 6.9469 -0.9703 -2.0918 N 0 0 0 0 0 0 8.1900 -1.4574 -2.0653 C 0 0 0 0 0 0 8.7178 -1.9467 -1.0598 O 0 0 0 0 0 0 8.9235 -1.3851 -3.3613 C 0 0 0 0 0 0 10.0769 -2.0572 -3.6741 C 0 0 0 0 0 0 10.3940 -1.5776 -4.9438 N 0 0 0 0 0 0 9.4635 -0.6870 -5.3682 N 0 0 0 0 0 0 8.5803 -0.5634 -4.4308 N 0 0 0 0 0 0 11.5239 -1.8631 -5.7511 C 0 0 0 0 0 0 11.5249 -1.9019 -7.1820 C 0 0 0 0 0 0 12.7197 -2.1940 -7.6197 N 0 0 0 0 0 0 13.5025 -2.3391 -6.4633 O 0 0 0 0 0 0 12.7299 -2.1283 -5.3099 N 0 0 0 0 0 0 10.4576 -1.7039 -8.0685 N 0 0 0 0 0 0 10.8474 -3.0889 -2.8894 C 0 0 0 0 0 0 12.3729 -1.4595 -1.7800 C 0 0 0 0 0 0 12.7787 -0.8624 -0.4212 C 0 0 0 0 0 0 13.3176 -1.9457 0.5229 C 0 0 0 0 0 0 12.2990 -3.0860 0.6562 C 0 0 0 0 0 0 11.9055 -3.6424 -0.7234 C 0 0 0 0 0 0 2.6096 0.0471 -0.1028 C 0 0 0 0 0 0 1.4989 -0.5823 0.5048 C 0 0 0 0 0 0 0.2007 -0.0573 0.3514 C 0 0 0 0 0 0 -0.0041 1.1050 -0.4145 C 0 0 0 0 0 0 1.0916 1.7400 -1.0272 C 0 0 0 0 0 0 2.3886 1.2126 -0.8735 C 0 0 0 0 0 0 3.7365 -1.8652 1.7208 H 0 0 0 0 0 0 5.3929 -1.3369 1.4955 H 0 0 0 0 0 0 4.2092 -0.2239 2.1659 H 0 0 0 0 0 0 4.5257 -0.1350 -1.9569 H 0 0 0 0 0 0 6.5223 -1.3701 -0.1105 H 0 0 0 0 0 0 6.5612 -0.5596 -2.9333 H 0 0 0 0 0 0 9.5508 -1.3738 -7.7710 H 0 0 0 0 0 0 10.6317 -1.7074 -9.0646 H 0 0 0 0 0 0 10.1657 -3.9114 -2.6645 H 0 0 0 0 0 0 11.6487 -3.5386 -3.4739 H 0 0 0 0 0 0 13.2554 -1.8309 -2.3048 H 0 0 0 0 0 0 11.9545 -0.6650 -2.3998 H 0 0 0 0 0 0 11.9225 -0.3652 0.0388 H 0 0 0 0 0 0 13.5349 -0.0883 -0.5651 H 0 0 0 0 0 0 13.5347 -1.5175 1.5034 H 0 0 0 0 0 0 14.2648 -2.3337 0.1433 H 0 0 0 0 0 0 11.4114 -2.7285 1.1819 H 0 0 0 0 0 0 12.7153 -3.8830 1.2754 H 0 0 0 0 0 0 11.1438 -4.4131 -0.5914 H 0 0 0 0 0 0 12.7655 -4.1255 -1.1916 H 0 0 0 0 0 0 1.6274 -1.4808 1.0889 H 0 0 0 0 0 0 -0.6395 -0.5483 0.8210 H 0 0 0 0 0 0 -0.9999 1.5087 -0.5309 H 0 0 0 0 0 0 0.9369 2.6347 -1.6131 H 0 0 0 0 0 0 3.2172 1.7222 -1.3423 H 0 0 0 0 0 0 11.3890 -2.5647 -1.6086 N 0 3 0 0 0 0 10.5791 -2.1814 -1.1243 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 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 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 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 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 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 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 56 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 56 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 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03976862 > 52.9011 > 6.09315e-05 > 1 > ZINC03976862-582 $$$$ ZINC03977131 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.5957 -3.1300 -0.2834 C 0 0 0 0 0 0 2.7323 -2.5092 -0.9200 C 0 0 0 0 0 0 2.8335 -1.1703 -0.9004 C 0 0 0 0 0 0 1.8647 -0.3438 -0.2768 N 0 0 0 0 0 0 0.7290 -0.9336 0.3628 C 0 0 0 0 0 0 0.6506 -2.3843 0.3217 C 0 0 0 0 0 0 -0.1645 -0.1961 0.9414 N 0 0 0 0 0 0 -0.0455 1.1877 0.9489 C 0 0 0 0 0 0 1.0025 1.8139 0.3595 C 0 0 0 0 0 0 2.0418 1.0153 -0.3054 C 0 0 0 0 0 0 3.0130 1.5468 -0.8564 O 0 0 0 0 0 0 1.1187 3.2638 0.2836 C 0 0 0 0 0 0 0.3163 4.0477 -0.4693 C 0 0 0 0 0 0 -0.6848 3.4897 -1.3224 C 0 0 0 0 0 0 -1.4779 3.0588 -2.0503 N 0 0 0 0 0 0 0.4674 5.5009 -0.4289 C 0 0 0 0 0 0 1.3850 6.0880 0.1459 O 0 0 0 0 0 0 -0.5055 6.1837 -1.0490 N 0 0 0 0 0 0 -0.5757 7.6348 -1.0912 C 0 0 0 0 0 0 -1.7409 8.0947 -1.9028 C 0 0 0 0 0 0 -3.0218 7.6395 -2.0584 C 0 0 0 0 0 0 -3.6465 8.5086 -2.9954 C 0 0 0 0 0 0 -2.6998 9.4296 -3.3431 C 0 0 0 0 0 0 -1.5326 9.1903 -2.6853 O 0 0 0 0 0 0 -1.0785 1.7967 1.6556 N 0 0 0 0 0 0 -0.8561 2.6924 2.7869 C 0 0 0 0 0 0 -1.5766 4.0341 2.5904 C 0 0 0 0 0 0 -3.0740 3.8528 2.2635 C 0 0 0 0 0 0 -3.2661 2.8120 1.1400 C 0 0 0 0 0 0 -2.4888 1.5142 1.4067 C 0 0 0 0 0 0 -3.6738 5.1948 1.8330 C 0 0 0 0 0 0 -3.2405 5.7935 0.8548 O 0 0 0 0 0 0 -4.6731 5.6917 2.5491 N 0 0 0 0 0 0 1.5014 -4.2063 -0.2934 H 0 0 0 0 0 0 3.4891 -3.1103 -1.4055 H 0 0 0 0 0 0 3.6671 -0.6605 -1.3653 H 0 0 0 0 0 0 -0.1794 -2.8987 0.7821 H 0 0 0 0 0 0 1.8878 3.7258 0.8858 H 0 0 0 0 0 0 -1.2848 5.6963 -1.4670 H 0 0 0 0 0 0 -0.6623 8.0215 -0.0746 H 0 0 0 0 0 0 0.3516 8.0343 -1.5059 H 0 0 0 0 0 0 -3.4558 6.7871 -1.5548 H 0 0 0 0 0 0 -4.6597 8.4649 -3.3678 H 0 0 0 0 0 0 -2.6871 10.2794 -4.0106 H 0 0 0 0 0 0 -1.2188 2.2026 3.6915 H 0 0 0 0 0 0 0.2117 2.8571 2.9369 H 0 0 0 0 0 0 -1.0843 4.5935 1.7985 H 0 0 0 0 0 0 -1.4641 4.6415 3.4890 H 0 0 0 0 0 0 -3.5797 3.4890 3.1585 H 0 0 0 0 0 0 -2.9468 3.2282 0.1862 H 0 0 0 0 0 0 -4.3255 2.5831 1.0208 H 0 0 0 0 0 0 -2.5925 0.8452 0.5508 H 0 0 0 0 0 0 -2.9034 0.9877 2.2670 H 0 0 0 0 0 0 -5.0309 5.2015 3.3519 H 0 0 0 0 0 0 -5.0589 6.5764 2.2584 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 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 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 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 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 31 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 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03977131 > -11.1343 > 5.42869e-05 > 1 > ZINC03977131-583 $$$$ ZINC03977132 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.3200 5.6427 -1.4431 C 0 0 0 0 0 0 -4.2089 4.5059 -1.4579 C 0 0 0 0 0 0 -3.7296 3.3054 -1.0942 C 0 0 0 0 0 0 -2.3823 3.1138 -0.6957 N 0 0 0 0 0 0 -1.4797 4.2230 -0.6738 C 0 0 0 0 0 0 -2.0318 5.5072 -1.0721 C 0 0 0 0 0 0 -0.2428 4.0670 -0.3239 N 0 0 0 0 0 0 0.2308 2.8206 0.0668 C 0 0 0 0 0 0 -0.5710 1.7288 0.0860 C 0 0 0 0 0 0 -1.9702 1.8532 -0.3509 C 0 0 0 0 0 0 -2.7216 0.8700 -0.4037 O 0 0 0 0 0 0 -0.0848 0.3966 0.4310 C 0 0 0 0 0 0 -0.3354 -0.3081 1.5596 C 0 0 0 0 0 0 0.2092 -1.6202 1.6875 C 0 0 0 0 0 0 0.6155 -2.6936 1.8410 N 0 0 0 0 0 0 -1.1322 0.2018 2.6810 C 0 0 0 0 0 0 -1.4055 1.3861 2.8773 O 0 0 0 0 0 0 -1.5480 -0.7433 3.5373 N 0 0 0 0 0 0 -2.3351 -0.4725 4.7299 C 0 0 0 0 0 0 -2.4273 -1.6810 5.6016 C 0 0 0 0 0 0 -1.6486 -2.7953 5.7645 C 0 0 0 0 0 0 -2.2887 -3.5912 6.7546 C 0 0 0 0 0 0 -3.4104 -2.9044 7.1226 C 0 0 0 0 0 0 -3.5080 -1.7381 6.4284 O 0 0 0 0 0 0 1.5713 2.8669 0.4334 N 0 0 0 0 0 0 2.0747 2.3853 1.7168 C 0 0 0 0 0 0 3.1416 1.2958 1.5214 C 0 0 0 0 0 0 4.2778 1.7918 0.6056 C 0 0 0 0 0 0 3.6803 2.3151 -0.7159 C 0 0 0 0 0 0 2.6083 3.3841 -0.4547 C 0 0 0 0 0 0 5.2808 0.6675 0.3358 C 0 0 0 0 0 0 4.9389 -0.3634 -0.2288 O 0 0 0 0 0 0 6.5344 0.8412 0.7324 N 0 0 0 0 0 0 -3.6931 6.6148 -1.7316 H 0 0 0 0 0 0 -5.2431 4.6180 -1.7537 H 0 0 0 0 0 0 -4.3586 2.4252 -1.0850 H 0 0 0 0 0 0 -1.4098 6.3895 -1.0772 H 0 0 0 0 0 0 0.5315 -0.0817 -0.3153 H 0 0 0 0 0 0 -1.3404 -1.7148 3.3586 H 0 0 0 0 0 0 -1.8891 0.3487 5.2940 H 0 0 0 0 0 0 -3.3333 -0.1464 4.4331 H 0 0 0 0 0 0 -0.7294 -3.0134 5.2393 H 0 0 0 0 0 0 -1.9696 -4.5456 7.1481 H 0 0 0 0 0 0 -4.2085 -3.0906 7.8272 H 0 0 0 0 0 0 2.4989 3.2310 2.2592 H 0 0 0 0 0 0 1.2548 2.0161 2.3326 H 0 0 0 0 0 0 2.6817 0.4053 1.0914 H 0 0 0 0 0 0 3.5418 0.9940 2.4898 H 0 0 0 0 0 0 4.7875 2.6173 1.1037 H 0 0 0 0 0 0 3.2339 1.4918 -1.2768 H 0 0 0 0 0 0 4.4662 2.7270 -1.3498 H 0 0 0 0 0 0 2.1692 3.7021 -1.4015 H 0 0 0 0 0 0 3.0519 4.2721 -0.0033 H 0 0 0 0 0 0 6.8214 1.6861 1.1972 H 0 0 0 0 0 0 7.1837 0.0922 0.5499 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 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 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 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 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 31 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 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03977132 > -2.2221 > 0.000107452 > 1 > ZINC03977132-584 $$$$ ZINC03977147 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 6.2504 -5.7111 -7.7508 C 0 0 0 0 0 0 5.2436 -5.9890 -6.7922 O 0 0 0 0 0 0 4.7731 -4.8229 -6.1393 C 0 0 0 0 0 0 3.6993 -5.2345 -5.1259 C 0 0 0 0 0 0 3.1185 -4.0333 -4.3666 C 0 0 0 0 0 0 2.1048 -4.4584 -3.4088 N 0 0 0 0 0 0 1.4183 -3.6065 -2.6281 C 0 0 0 0 0 0 1.6116 -2.3932 -2.7125 O 0 0 0 0 0 0 0.4518 -4.2488 -1.7297 C 0 0 0 0 0 0 -0.1351 -3.6234 -0.6818 C 0 0 0 0 0 0 0.0905 -2.2583 -0.2175 C 0 0 0 0 0 0 -0.8140 -1.2643 -0.3893 C 0 0 0 0 0 0 -0.5983 0.0130 0.1136 N 0 0 0 0 0 0 0.4897 0.2941 0.7569 C 0 0 0 0 0 0 0.7745 1.6175 1.2862 C 0 0 0 0 0 0 1.9090 1.8834 1.9626 C 0 0 0 0 0 0 2.8942 0.8534 2.1882 C 0 0 0 0 0 0 2.6613 -0.3800 1.7108 C 0 0 0 0 0 0 1.4831 -0.7073 0.9929 N 0 0 0 0 0 0 1.3170 -1.9936 0.5506 C 0 0 0 0 0 0 2.1419 -2.8879 0.7822 O 0 0 0 0 0 0 -2.0223 -1.3549 -1.0717 N 0 0 0 0 0 0 -2.1434 -1.8508 -2.4398 C 0 0 0 0 0 0 -3.0922 -3.0584 -2.5108 C 0 0 0 0 0 0 -4.4651 -2.7197 -1.8978 C 0 0 0 0 0 0 -4.2683 -2.1723 -0.4700 C 0 0 0 0 0 0 -3.2955 -0.9833 -0.4611 C 0 0 0 0 0 0 -5.3670 -3.9563 -1.8820 C 0 0 0 0 0 0 -5.0607 -4.9549 -1.2438 O 0 0 0 0 0 0 -6.4933 -3.9162 -2.5813 N 0 0 0 0 0 0 0.1131 -5.6088 -1.9929 C 0 0 0 0 0 0 -0.1205 -6.7157 -2.2398 N 0 0 0 0 0 0 6.5746 -6.6395 -8.2211 H 0 0 0 0 0 0 5.8785 -5.0498 -8.5346 H 0 0 0 0 0 0 7.1220 -5.2481 -7.2861 H 0 0 0 0 0 0 4.3561 -4.1267 -6.8691 H 0 0 0 0 0 0 5.5966 -4.3180 -5.6314 H 0 0 0 0 0 0 4.1322 -5.9450 -4.4203 H 0 0 0 0 0 0 2.9012 -5.7628 -5.6494 H 0 0 0 0 0 0 2.6774 -3.3228 -5.0685 H 0 0 0 0 0 0 3.9123 -3.5034 -3.8361 H 0 0 0 0 0 0 1.9396 -5.4518 -3.3257 H 0 0 0 0 0 0 -0.8425 -4.2000 -0.1048 H 0 0 0 0 0 0 0.0710 2.4239 1.1439 H 0 0 0 0 0 0 2.0845 2.8806 2.3397 H 0 0 0 0 0 0 3.8051 1.0701 2.7295 H 0 0 0 0 0 0 3.3721 -1.1835 1.8510 H 0 0 0 0 0 0 -2.5205 -1.0420 -3.0667 H 0 0 0 0 0 0 -1.1626 -2.1064 -2.8401 H 0 0 0 0 0 0 -2.6498 -3.9040 -1.9829 H 0 0 0 0 0 0 -3.2092 -3.3748 -3.5477 H 0 0 0 0 0 0 -4.9315 -1.9417 -2.5033 H 0 0 0 0 0 0 -3.8783 -2.9569 0.1812 H 0 0 0 0 0 0 -5.2260 -1.8697 -0.0452 H 0 0 0 0 0 0 -3.1377 -0.6468 0.5647 H 0 0 0 0 0 0 -3.7166 -0.1373 -1.0051 H 0 0 0 0 0 0 -6.7503 -3.0988 -3.1085 H 0 0 0 0 0 0 -7.0762 -4.7383 -2.5636 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 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 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 20 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 19 1 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 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 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 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 3 0 0 0 M END > ZINC03977147 > 9.2252 > 5.13955e-05 > 1 > ZINC03977147-585 $$$$ ZINC03977167 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 14.5163 -0.9484 1.4817 C 0 0 0 0 0 0 13.3013 -1.6416 0.8489 C 0 0 0 0 0 0 13.7241 -2.6600 -0.2233 C 0 0 0 0 0 0 12.5016 -3.3212 -0.8834 C 0 0 0 0 0 0 11.1310 -1.3242 -0.4395 C 0 0 0 0 0 0 12.3254 -0.6248 0.2330 C 0 0 0 0 0 0 10.4795 -2.9202 -2.2414 C 0 0 0 0 0 0 9.7158 -1.9376 -3.0918 C 0 0 0 0 0 0 8.4964 -1.3358 -2.9079 C 0 0 0 0 0 0 8.2300 -0.5299 -4.0133 N 0 0 0 0 0 0 9.2134 -0.6023 -4.8497 N 0 0 0 0 0 0 10.1367 -1.4436 -4.3248 N 0 0 0 0 0 0 11.3606 -1.6839 -5.0001 C 0 0 0 0 0 0 11.5618 -1.6097 -6.4162 C 0 0 0 0 0 0 12.8051 -1.8876 -6.7032 N 0 0 0 0 0 0 13.4163 -2.1410 -5.4651 O 0 0 0 0 0 0 12.4912 -2.0086 -4.4176 N 0 0 0 0 0 0 10.6350 -1.3199 -7.4260 N 0 0 0 0 0 0 7.6027 -1.4689 -1.7196 C 0 0 0 0 0 0 7.9925 -1.9804 -0.6678 O 0 0 0 0 0 0 6.3642 -1.0002 -1.8961 N 0 0 0 0 0 0 5.4107 -1.0618 -0.8833 N 0 0 0 0 0 0 4.1337 -0.5556 -1.0437 C 0 0 0 0 0 0 3.1503 -0.5873 -0.1222 C 0 0 0 0 0 0 3.3461 -1.1886 1.2633 C 0 0 0 0 0 0 1.8314 0.0189 -0.4030 C 0 0 0 0 0 0 0.6392 -0.6111 0.0224 C 0 0 0 0 0 0 -0.6171 -0.0381 -0.2563 C 0 0 0 0 0 0 -0.6978 1.1735 -0.9668 C 0 0 0 0 0 0 0.4802 1.8099 -1.3989 C 0 0 0 0 0 0 1.7353 1.2344 -1.1201 C 0 0 0 0 0 0 15.0934 -0.3872 0.7455 H 0 0 0 0 0 0 14.2115 -0.2495 2.2623 H 0 0 0 0 0 0 15.1892 -1.6722 1.9442 H 0 0 0 0 0 0 12.7802 -2.1776 1.6453 H 0 0 0 0 0 0 14.3570 -3.4283 0.2254 H 0 0 0 0 0 0 14.3383 -2.1713 -0.9824 H 0 0 0 0 0 0 11.9626 -3.9263 -0.1514 H 0 0 0 0 0 0 12.8459 -4.0034 -1.6630 H 0 0 0 0 0 0 10.4929 -0.5641 -0.8916 H 0 0 0 0 0 0 10.5251 -1.8333 0.3129 H 0 0 0 0 0 0 11.9608 0.0535 1.0070 H 0 0 0 0 0 0 12.8469 0.0015 -0.4933 H 0 0 0 0 0 0 9.8111 -3.4519 -1.5629 H 0 0 0 0 0 0 10.8849 -3.6967 -2.8924 H 0 0 0 0 0 0 9.6805 -1.0457 -7.2406 H 0 0 0 0 0 0 10.9381 -1.2768 -8.3899 H 0 0 0 0 0 0 6.0825 -0.5753 -2.7706 H 0 0 0 0 0 0 5.6885 -1.5080 -0.0156 H 0 0 0 0 0 0 3.9605 -0.1105 -2.0142 H 0 0 0 0 0 0 2.6774 -2.0343 1.4199 H 0 0 0 0 0 0 4.3604 -1.5447 1.4344 H 0 0 0 0 0 0 3.1285 -0.4383 2.0243 H 0 0 0 0 0 0 0.6734 -1.5465 0.5599 H 0 0 0 0 0 0 -1.5204 -0.5303 0.0745 H 0 0 0 0 0 0 -1.6617 1.6139 -1.1793 H 0 0 0 0 0 0 0.4207 2.7421 -1.9419 H 0 0 0 0 0 0 2.6278 1.7448 -1.4503 H 0 0 0 0 0 0 11.5880 -2.3022 -1.4655 N 0 3 0 0 0 0 12.1459 -1.7885 -2.1351 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 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 38 1 0 0 0 4 39 1 0 0 0 4 59 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 59 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 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 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 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 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 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03977167 > 55.5794 > 0.000126481 > 1 > ZINC03977167-586 $$$$ ZINC03977175 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.6638 10.7218 -0.7503 C 0 0 0 0 0 0 -0.4005 10.1552 -0.3437 C 0 0 0 0 0 0 -0.3370 8.8406 -0.0767 C 0 0 0 0 0 0 -1.4658 7.9885 -0.1798 N 0 0 0 0 0 0 -2.7292 8.5242 -0.5815 C 0 0 0 0 0 0 -2.7625 9.9500 -0.8619 C 0 0 0 0 0 0 -3.7703 7.7616 -0.6856 N 0 0 0 0 0 0 -3.6908 6.4040 -0.4001 C 0 0 0 0 0 0 -2.5243 5.8296 -0.0119 C 0 0 0 0 0 0 -1.3157 6.6576 0.1116 C 0 0 0 0 0 0 -0.2315 6.1739 0.4580 O 0 0 0 0 0 0 -2.4080 4.4260 0.3604 C 0 0 0 0 0 0 -2.9734 3.8778 1.4577 C 0 0 0 0 0 0 -3.6908 4.6614 2.4129 C 0 0 0 0 0 0 -4.2302 5.3077 3.2106 N 0 0 0 0 0 0 -2.8357 2.4468 1.7036 C 0 0 0 0 0 0 -1.9122 1.7565 1.2712 O 0 0 0 0 0 0 -3.8417 1.9075 2.4134 N 0 0 0 0 0 0 -3.9440 0.5001 2.7792 C 0 0 0 0 0 0 -4.5513 -0.3182 1.6205 C 0 0 0 0 0 0 -4.7513 -1.7905 2.0139 C 0 0 0 0 0 0 -5.6071 -1.9177 3.2839 C 0 0 0 0 0 0 -4.9984 -1.1116 4.4420 C 0 0 0 0 0 0 -4.8017 0.3620 4.0515 C 0 0 0 0 0 0 -4.9070 5.7570 -0.6104 N 0 0 0 0 0 0 -5.0657 4.5854 -1.4668 C 0 0 0 0 0 0 -5.7524 3.4326 -0.7187 C 0 0 0 0 0 0 -7.0711 3.8634 -0.0394 C 0 0 0 0 0 0 -6.8946 5.1900 0.7309 C 0 0 0 0 0 0 -6.1776 6.2632 -0.0992 C 0 0 0 0 0 0 -7.5286 2.7694 0.9307 C 0 0 0 0 0 0 -6.8275 2.4390 1.8814 O 0 0 0 0 0 0 -8.7004 2.1890 0.7121 N 0 0 0 0 0 0 -1.7290 11.7784 -0.9667 H 0 0 0 0 0 0 0.4798 10.7772 -0.2538 H 0 0 0 0 0 0 0.5877 8.3719 0.2330 H 0 0 0 0 0 0 -3.6827 10.4239 -1.1689 H 0 0 0 0 0 0 -1.8404 3.7897 -0.3035 H 0 0 0 0 0 0 -4.6481 2.4765 2.6443 H 0 0 0 0 0 0 -2.9453 0.1146 2.9979 H 0 0 0 0 0 0 -5.5102 0.1102 1.3261 H 0 0 0 0 0 0 -3.9056 -0.2604 0.7430 H 0 0 0 0 0 0 -3.7792 -2.2576 2.1783 H 0 0 0 0 0 0 -5.2190 -2.3340 1.1923 H 0 0 0 0 0 0 -5.6994 -2.9668 3.5678 H 0 0 0 0 0 0 -6.6185 -1.5621 3.0817 H 0 0 0 0 0 0 -4.0385 -1.5452 4.7262 H 0 0 0 0 0 0 -5.6399 -1.1799 5.3213 H 0 0 0 0 0 0 -4.3355 0.9007 4.8777 H 0 0 0 0 0 0 -5.7778 0.8240 3.8940 H 0 0 0 0 0 0 -5.6597 4.8716 -2.3357 H 0 0 0 0 0 0 -4.0987 4.2620 -1.8538 H 0 0 0 0 0 0 -5.0660 3.0269 0.0188 H 0 0 0 0 0 0 -5.9454 2.6145 -1.4133 H 0 0 0 0 0 0 -7.8227 4.0158 -0.8146 H 0 0 0 0 0 0 -6.3333 5.0224 1.6481 H 0 0 0 0 0 0 -7.8669 5.5671 1.0491 H 0 0 0 0 0 0 -6.0125 7.1469 0.5192 H 0 0 0 0 0 0 -6.7990 6.5803 -0.9373 H 0 0 0 0 0 0 -9.2785 2.4631 -0.0648 H 0 0 0 0 0 0 -8.9949 1.4747 1.3594 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 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 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 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 M END > ZINC03977175 > 3.85268 > 8.33715e-05 > 1 > ZINC03977175-587 $$$$ ZINC03977487 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.0643 -11.9793 4.5912 C 0 0 0 0 0 0 0.4453 -11.1393 3.4930 C 0 0 0 0 0 0 -0.7726 -10.4633 3.7223 C 0 0 0 0 0 0 -1.3511 -9.6861 2.6989 C 0 0 0 0 0 0 -0.7116 -9.5926 1.4484 C 0 0 0 0 0 0 0.5045 -10.2621 1.2124 C 0 0 0 0 0 0 1.0819 -11.0390 2.2369 C 0 0 0 0 0 0 -1.4400 -8.5734 0.1688 S 0 0 0 0 0 0 -2.8080 -9.0404 -0.0892 O 0 0 0 0 0 0 -0.4708 -8.4179 -0.9254 O 0 0 0 0 0 0 -1.5783 -7.0561 0.9357 N 0 0 1 0 0 0 -0.3592 -6.2995 1.1959 C 0 0 0 0 0 0 -0.6589 -4.8333 1.4765 C 0 0 0 0 0 0 -1.6419 -4.3059 0.9584 O 0 0 0 0 0 0 0.1675 -4.1811 2.2955 N 0 0 0 0 0 0 0.1084 -2.7538 2.5826 C 0 0 0 0 0 0 1.4720 -2.1345 2.2827 C 0 0 0 0 0 0 2.4909 -2.8051 2.4594 O 0 0 0 0 0 0 1.4796 -0.8666 1.8474 N 0 0 0 0 0 0 2.6057 -0.1812 1.5195 N 0 0 0 0 0 0 2.5234 1.0378 1.1072 C 0 0 0 0 0 0 1.2962 1.8532 1.0556 C 0 0 0 0 0 0 0.4488 1.9766 2.1800 C 0 0 0 0 0 0 -0.7132 2.7661 2.1067 C 0 0 0 0 0 0 -1.0253 3.4390 0.9127 C 0 0 0 0 0 0 -0.1888 3.3421 -0.2159 C 0 0 0 0 0 0 0.9811 2.5466 -0.1334 C 0 0 0 0 0 0 -0.5825 4.0444 -1.3362 O 0 0 0 0 0 0 0.2254 3.9524 -2.5010 C 0 0 0 0 0 0 -2.1469 4.2029 0.8297 O 0 0 0 0 0 0 0.7023 -13.0059 4.5287 H 0 0 0 0 0 0 2.1514 -11.9929 4.5067 H 0 0 0 0 0 0 0.8096 -11.5850 5.5755 H 0 0 0 0 0 0 -1.2685 -10.5386 4.6797 H 0 0 0 0 0 0 -2.2819 -9.1608 2.8577 H 0 0 0 0 0 0 0.9851 -10.1774 0.2484 H 0 0 0 0 0 0 2.0126 -11.5569 2.0529 H 0 0 0 0 0 0 -2.2298 -6.4634 0.4182 H 0 0 0 0 0 0 0.2935 -6.3422 0.3228 H 0 0 0 0 0 0 0.1770 -6.7550 2.0288 H 0 0 0 0 0 0 1.0109 -4.6396 2.6121 H 0 0 0 0 0 0 -0.1240 -2.6097 3.6377 H 0 0 0 0 0 0 -0.6691 -2.2491 2.0059 H 0 0 0 0 0 0 0.6088 -0.3763 1.7046 H 0 0 0 0 0 0 3.4404 1.5106 0.7534 H 0 0 0 0 0 0 0.6945 1.4798 3.1083 H 0 0 0 0 0 0 -1.3626 2.8638 2.9649 H 0 0 0 0 0 0 1.6463 2.4479 -0.9778 H 0 0 0 0 0 0 1.2294 4.3396 -2.3218 H 0 0 0 0 0 0 0.2926 2.9245 -2.8602 H 0 0 0 0 0 0 -0.2200 4.5499 -3.2965 H 0 0 0 0 0 0 -2.1975 4.5803 -0.0387 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 14 2 0 0 0 13 15 1 0 0 0 15 16 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03977487 > -53.1635 > 9.67319e-05 > 1 > 11_R_8_12_38 > 11_R_8_12_38 > ZINC03977487-588 $$$$ ZINC03980155 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.1463 6.5731 -5.0666 C 0 0 0 0 0 0 4.5855 7.5376 -3.9818 C 0 0 0 0 0 0 5.4181 8.6277 -4.3105 C 0 0 0 0 0 0 5.8327 9.5283 -3.3128 C 0 0 0 0 0 0 5.4149 9.3401 -1.9832 C 0 0 0 0 0 0 4.5835 8.2534 -1.6508 C 0 0 0 0 0 0 4.1592 7.3397 -2.6487 C 0 0 0 0 0 0 3.3455 6.2543 -2.4018 O 0 0 0 0 0 0 2.9043 6.0272 -1.0707 C 0 0 0 0 0 0 2.0271 4.7699 -1.0912 C 0 0 1 0 0 0 2.5401 3.9831 -1.6469 H 0 0 0 0 0 0 1.6948 4.2639 0.3254 C 0 0 0 0 0 0 0.7785 3.1288 0.3044 N 0 0 0 0 0 0 1.0810 1.7900 0.0712 C 0 0 0 0 0 0 2.3645 1.1500 -0.2047 C 0 0 0 0 0 0 3.4230 1.7716 -0.2642 O 0 0 0 0 0 0 2.2716 -0.1801 -0.3886 N 0 0 0 0 0 0 3.1276 -0.6719 -0.5816 H 0 0 0 0 0 0 1.1442 -0.9384 -0.3467 C 0 0 0 0 0 0 1.2228 -2.1502 -0.5368 O 0 0 0 0 0 0 -0.0445 -0.3065 -0.0903 N 0 0 0 0 0 0 -0.0797 1.0978 0.1229 C 0 0 0 0 0 0 -1.1472 1.9460 0.3848 N 0 0 0 0 0 0 -0.5660 3.1465 0.4779 C 0 0 0 0 0 0 -1.4747 4.6123 0.8106 S 0 0 0 0 0 0 -2.5804 4.4992 -0.6343 C 0 0 0 0 0 0 -3.4683 5.7242 -0.8453 C 0 0 0 0 0 0 -4.2075 5.8054 -1.8178 O 0 0 0 0 0 0 -3.4181 6.6972 0.0572 N 0 0 0 0 0 0 -1.2890 -1.0747 -0.0382 C 0 0 0 0 0 0 0.8290 5.1008 -1.7653 O 0 0 0 0 0 0 3.0605 6.5848 -5.1625 H 0 0 0 0 0 0 4.5768 6.8317 -6.0340 H 0 0 0 0 0 0 4.4575 5.5585 -4.8164 H 0 0 0 0 0 0 5.7432 8.7786 -5.3298 H 0 0 0 0 0 0 6.4705 10.3624 -3.5679 H 0 0 0 0 0 0 5.7326 10.0310 -1.2160 H 0 0 0 0 0 0 4.2862 8.1459 -0.6195 H 0 0 0 0 0 0 2.3472 6.8814 -0.6810 H 0 0 0 0 0 0 3.7692 5.8596 -0.4265 H 0 0 0 0 0 0 1.2586 5.0669 0.9195 H 0 0 0 0 0 0 2.6050 3.9722 0.8494 H 0 0 0 0 0 0 -1.9760 4.3556 -1.5308 H 0 0 0 0 0 0 -3.2149 3.6180 -0.5350 H 0 0 0 0 0 0 -2.7899 6.5876 0.8398 H 0 0 0 0 0 0 -3.9979 7.5100 -0.0669 H 0 0 0 0 0 0 -1.4756 -1.5612 -0.9964 H 0 0 0 0 0 0 -1.2280 -1.8486 0.7280 H 0 0 0 0 0 0 -2.1542 -0.4521 0.1903 H 0 0 0 0 0 0 1.0774 5.5380 -2.5703 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 38 1 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 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 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 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03980155 > 10_R_31_9_12_11 > -72.3132 > 0.000183795 > 1 > 10_R_31_9_12_11 > 10_R_31_9_12_11 > ZINC03980155-589 $$$$ ZINC03980155 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.3993 6.2985 -4.7236 C 0 0 0 0 0 0 4.2723 7.4951 -3.8007 C 0 0 0 0 0 0 4.7743 8.7483 -4.2095 C 0 0 0 0 0 0 4.6626 9.8662 -3.3634 C 0 0 0 0 0 0 4.0485 9.7329 -2.1055 C 0 0 0 0 0 0 3.5456 8.4839 -1.6935 C 0 0 0 0 0 0 3.6516 7.3503 -2.5392 C 0 0 0 0 0 0 3.1858 6.0960 -2.2058 O 0 0 0 0 0 0 2.4897 5.9383 -0.9802 C 0 0 0 0 0 0 2.0441 4.4718 -0.8986 C 0 0 1 0 0 0 2.9015 3.8328 -1.1150 H 0 0 0 0 0 0 1.4525 4.1060 0.4814 C 0 0 0 0 0 0 0.5764 2.9200 0.4026 N 0 0 0 0 0 0 0.9408 1.6129 0.2076 C 0 0 0 0 0 0 2.2777 0.9598 0.0858 C 0 0 0 0 0 0 3.3268 1.5806 0.2162 O 0 0 0 0 0 0 2.2187 -0.3610 -0.1624 N 0 0 0 0 0 0 3.1021 -0.8373 -0.2598 H 0 0 0 0 0 0 1.1099 -1.1286 -0.2959 C 0 0 0 0 0 0 1.2195 -2.3262 -0.5230 O 0 0 0 0 0 0 -0.1109 -0.5237 -0.1651 N 0 0 0 0 0 0 -0.1791 0.8735 0.0789 C 0 0 0 0 0 0 -0.7745 2.9655 0.4018 C 0 0 0 0 0 0 -1.8140 4.3669 0.6526 S 0 0 0 0 0 0 -2.0688 5.0824 -1.0008 C 0 0 0 0 0 0 -1.3228 6.3978 -1.2081 C 0 0 0 0 0 0 -0.7013 6.6088 -2.2404 O 0 0 0 0 0 0 -1.3627 7.2991 -0.2336 N 0 0 0 0 0 0 -1.3317 -1.3249 -0.3025 C 0 0 0 0 0 0 1.0556 4.2328 -1.8855 O 0 0 0 0 0 0 3.4116 5.9130 -4.9768 H 0 0 0 0 0 0 4.9111 6.5581 -5.6504 H 0 0 0 0 0 0 4.9638 5.5044 -4.2346 H 0 0 0 0 0 0 5.2480 8.8594 -5.1743 H 0 0 0 0 0 0 5.0490 10.8247 -3.6800 H 0 0 0 0 0 0 3.9648 10.5917 -1.4554 H 0 0 0 0 0 0 3.0853 8.4262 -0.7202 H 0 0 0 0 0 0 1.6369 6.6143 -0.9140 H 0 0 0 0 0 0 3.1631 6.1609 -0.1508 H 0 0 0 0 0 0 0.8769 4.9425 0.8790 H 0 0 0 0 0 0 2.2470 3.9128 1.2040 H 0 0 0 0 0 0 -1.7587 4.3680 -1.7646 H 0 0 0 0 0 0 -3.1330 5.2638 -1.1528 H 0 0 0 0 0 0 -1.8824 7.1177 0.6112 H 0 0 0 0 0 0 -0.9101 8.1874 -0.3901 H 0 0 0 0 0 0 -1.3998 -1.7459 -1.3078 H 0 0 0 0 0 0 -1.3254 -2.1597 0.4017 H 0 0 0 0 0 0 -2.2420 -0.7548 -0.1210 H 0 0 0 0 0 0 1.1421 4.9300 -2.5325 H 0 0 0 0 0 0 -1.2464 1.7198 0.2129 N 0 3 0 0 0 0 -2.2292 1.4847 0.1710 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 36 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 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 50 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980155 > 10_R_30_9_12_11 > -63.1515 > 7.16379e-05 > 1 > 10_R_30_9_12_11 > 10_R_30_9_12_11 > ZINC03980155-590 $$$$ ZINC03980156 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1481 1.4421 -0.5159 C 0 0 0 0 0 0 0.2005 -0.0303 -0.4121 C 0 0 0 0 0 0 0.4207 -0.6091 0.8552 C 0 0 0 0 0 0 0.7437 -1.9738 0.9639 C 0 0 0 0 0 0 0.8470 -2.7627 -0.1957 C 0 0 0 0 0 0 0.6283 -2.1887 -1.4628 C 0 0 0 0 0 0 0.3027 -0.8139 -1.5840 C 0 0 0 0 0 0 0.0759 -0.1805 -2.7876 O 0 0 0 0 0 0 0.1674 -0.9434 -3.9825 C 0 0 0 0 0 0 -0.1287 0.0046 -5.1505 C 0 0 2 0 0 0 -1.0293 0.5791 -4.9272 H 0 0 0 0 0 0 -0.3167 -0.7467 -6.4821 C 0 0 0 0 0 0 -0.4973 0.1635 -7.6079 N 0 0 0 0 0 0 -1.6615 0.8193 -7.9989 C 0 0 0 0 0 0 -3.0014 0.7833 -7.4187 C 0 0 0 0 0 0 -3.2857 0.1066 -6.4331 O 0 0 0 0 0 0 -3.8870 1.5629 -8.0664 N 0 0 0 0 0 0 -4.8269 1.5751 -7.7085 H 0 0 0 0 0 0 -3.6525 2.3437 -9.1542 C 0 0 0 0 0 0 -4.5717 3.0030 -9.6350 O 0 0 0 0 0 0 -2.3835 2.3587 -9.6713 N 0 0 0 0 0 0 -1.3568 1.5768 -9.0770 C 0 0 0 0 0 0 -0.0163 1.4397 -9.4116 N 0 0 0 0 0 0 0.4410 0.5844 -8.4913 C 0 0 0 0 0 0 2.1130 0.0483 -8.4485 S 0 0 0 0 0 0 2.8537 1.7043 -8.2695 C 0 0 0 0 0 0 4.3589 1.6962 -8.0090 C 0 0 0 0 0 0 4.9671 2.7383 -7.8020 O 0 0 0 0 0 0 4.9896 0.5275 -8.0164 N 0 0 0 0 0 0 -2.0753 3.1852 -10.8390 C 0 0 0 0 0 0 0.9658 0.8929 -5.2623 O 0 0 0 0 0 0 0.6166 1.9699 -1.0860 H 0 0 0 0 0 0 -1.1036 1.5674 -1.0257 H 0 0 0 0 0 0 -0.2235 1.9084 0.4665 H 0 0 0 0 0 0 0.3429 -0.0093 1.7504 H 0 0 0 0 0 0 0.9118 -2.4142 1.9362 H 0 0 0 0 0 0 1.0949 -3.8109 -0.1136 H 0 0 0 0 0 0 0.7176 -2.8292 -2.3261 H 0 0 0 0 0 0 1.1535 -1.3985 -4.0938 H 0 0 0 0 0 0 -0.5773 -1.7409 -3.9605 H 0 0 0 0 0 0 0.5408 -1.3913 -6.6752 H 0 0 0 0 0 0 -1.1778 -1.4128 -6.4259 H 0 0 0 0 0 0 2.6558 2.2873 -9.1695 H 0 0 0 0 0 0 2.3657 2.2217 -7.4425 H 0 0 0 0 0 0 4.4452 -0.3053 -8.1869 H 0 0 0 0 0 0 5.9812 0.5056 -7.8478 H 0 0 0 0 0 0 -2.7047 2.9021 -11.6837 H 0 0 0 0 0 0 -2.2582 4.2376 -10.6186 H 0 0 0 0 0 0 -1.0365 3.0895 -11.1553 H 0 0 0 0 0 0 1.1391 1.2279 -4.3913 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 38 1 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 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 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 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03980156 > 10_S_31_9_12_11 > -72.3132 > 0.000101016 > 1 > 10_S_31_9_12_11 > 10_S_31_9_12_11 > ZINC03980156-591 $$$$ ZINC03980156 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5478 1.1807 -0.7251 C 0 0 0 0 0 0 0.3657 -0.0298 -0.7291 C 0 0 0 0 0 0 0.9316 -0.4813 0.4814 C 0 0 0 0 0 0 1.7808 -1.6024 0.4916 C 0 0 0 0 0 0 2.0658 -2.2750 -0.7099 C 0 0 0 0 0 0 1.5035 -1.8274 -1.9208 C 0 0 0 0 0 0 0.6470 -0.6973 -1.9428 C 0 0 0 0 0 0 0.0579 -0.2011 -3.0866 O 0 0 0 0 0 0 0.3835 -0.8027 -4.3290 C 0 0 0 0 0 0 -0.3627 -0.0214 -5.4192 C 0 0 2 0 0 0 -1.4095 0.0742 -5.1271 H 0 0 0 0 0 0 -0.2647 -0.6955 -6.8065 C 0 0 0 0 0 0 -0.5044 0.2679 -7.8994 N 0 0 0 0 0 0 -1.6890 0.8542 -8.2633 C 0 0 0 0 0 0 -3.0827 0.6795 -7.7577 C 0 0 0 0 0 0 -3.3710 -0.1441 -6.8964 O 0 0 0 0 0 0 -3.9809 1.4923 -8.3426 N 0 0 0 0 0 0 -4.9333 1.4101 -8.0218 H 0 0 0 0 0 0 -3.7563 2.4093 -9.3148 C 0 0 0 0 0 0 -4.6840 3.0791 -9.7490 O 0 0 0 0 0 0 -2.4782 2.5496 -9.7841 N 0 0 0 0 0 0 -1.4367 1.7594 -9.2299 C 0 0 0 0 0 0 0.4673 0.8177 -8.6614 C 0 0 0 0 0 0 2.1868 0.4298 -8.6748 S 0 0 0 0 0 0 2.9384 1.5194 -7.4263 C 0 0 0 0 0 0 3.3719 0.7783 -6.1643 C 0 0 0 0 0 0 3.1293 1.2351 -5.0558 O 0 0 0 0 0 0 4.0109 -0.3771 -6.3065 N 0 0 0 0 0 0 -2.1998 3.5319 -10.8370 C 0 0 0 0 0 0 0.1891 1.2803 -5.5157 O 0 0 0 0 0 0 -0.1287 1.9695 -1.3498 H 0 0 0 0 0 0 -1.5283 0.9134 -1.1196 H 0 0 0 0 0 0 -0.6832 1.5788 0.2807 H 0 0 0 0 0 0 0.7175 0.0295 1.4093 H 0 0 0 0 0 0 2.2121 -1.9456 1.4213 H 0 0 0 0 0 0 2.7167 -3.1372 -0.7010 H 0 0 0 0 0 0 1.7463 -2.3745 -2.8176 H 0 0 0 0 0 0 1.4592 -0.7985 -4.5065 H 0 0 0 0 0 0 0.0448 -1.8401 -4.3280 H 0 0 0 0 0 0 0.7213 -1.1413 -6.9407 H 0 0 0 0 0 0 -0.9822 -1.5133 -6.8907 H 0 0 0 0 0 0 3.8139 2.0066 -7.8561 H 0 0 0 0 0 0 2.2379 2.3110 -7.1568 H 0 0 0 0 0 0 4.2109 -0.7424 -7.2249 H 0 0 0 0 0 0 4.3398 -0.8430 -5.4740 H 0 0 0 0 0 0 -2.8294 3.3487 -11.7104 H 0 0 0 0 0 0 -2.4180 4.5417 -10.4830 H 0 0 0 0 0 0 -1.1645 3.5170 -11.1750 H 0 0 0 0 0 0 0.6533 1.4410 -4.6966 H 0 0 0 0 0 0 -0.0920 1.7242 -9.4833 N 0 3 0 0 0 0 0.4238 2.2770 -10.1549 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 36 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 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 50 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980156 > 10_S_30_9_12_11 > -63.1515 > 6.66425e-05 > 1 > 10_S_30_9_12_11 > 10_S_30_9_12_11 > ZINC03980156-592 $$$$ ZINC03981618 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.9196 3.6068 0.5147 C 0 0 0 0 0 0 2.5133 3.7722 -0.8227 C 0 0 0 0 0 0 1.1781 4.1069 -1.1183 C 0 0 0 0 0 0 0.2451 4.2814 -0.0730 C 0 0 0 0 0 0 0.6531 4.1027 1.2669 C 0 0 0 0 0 0 1.9890 3.7677 1.5583 C 0 0 0 0 0 0 -1.1833 4.6850 -0.3858 C 0 0 0 0 0 0 -1.2937 6.1415 -0.8847 C 0 0 1 0 0 0 -0.8121 6.2362 -1.8592 H 0 0 0 0 0 0 -2.7567 6.5831 -1.0090 C 0 0 0 0 0 0 -3.1379 7.5400 -0.3400 O 0 0 0 0 0 0 -3.5801 5.8862 -1.8056 N 0 0 0 0 0 0 -5.0374 5.8942 -1.6298 C 0 0 1 0 0 0 -5.4039 6.8860 -1.3541 H 0 0 0 0 0 0 -5.7309 5.3967 -2.9221 C 0 0 0 0 0 0 -5.6474 6.3660 -4.1180 C 0 0 0 0 0 0 -6.4410 5.8508 -5.3362 C 0 0 0 0 0 0 -6.5058 6.8419 -6.4280 N 0 0 0 0 0 0 -7.1763 6.7058 -7.5850 C 0 0 0 0 0 0 -7.8654 5.5919 -7.8494 N 0 0 0 0 0 0 -5.3493 4.8790 -0.5119 C 0 0 0 0 0 0 -4.6091 3.9006 -0.3961 O 0 0 0 0 0 0 -6.3989 5.1485 0.2809 N 0 0 0 0 0 0 -6.9016 4.3911 1.3744 C 0 0 0 0 0 0 -6.6881 2.9991 1.5243 C 0 0 0 0 0 0 -7.2335 2.3098 2.6241 C 0 0 0 0 0 0 -8.0044 2.9973 3.5814 C 0 0 0 0 0 0 -8.5512 2.3087 4.6837 C 0 0 0 0 0 0 -9.3241 3.0016 5.6355 C 0 0 0 0 0 0 -9.5530 4.3832 5.4880 C 0 0 0 0 0 0 -9.0094 5.0756 4.3885 C 0 0 0 0 0 0 -8.2337 4.3867 3.4323 C 0 0 0 0 0 0 -7.6865 5.0736 2.3293 C 0 0 0 0 0 0 3.9430 3.3377 0.7401 H 0 0 0 0 0 0 3.2296 3.6273 -1.6203 H 0 0 0 0 0 0 0.8859 4.2125 -2.1536 H 0 0 0 0 0 0 -0.0478 4.2012 2.0850 H 0 0 0 0 0 0 2.3025 3.6177 2.5829 H 0 0 0 0 0 0 -1.5735 3.9931 -1.1347 H 0 0 0 0 0 0 -1.8051 4.5302 0.4996 H 0 0 0 0 0 0 -3.2179 5.0458 -2.2343 H 0 0 0 0 0 0 -5.3310 4.4218 -3.2093 H 0 0 0 0 0 0 -6.7870 5.2229 -2.7035 H 0 0 0 0 0 0 -6.0312 7.3412 -3.8135 H 0 0 0 0 0 0 -4.6026 6.5151 -4.3942 H 0 0 0 0 0 0 -5.9935 4.9294 -5.7132 H 0 0 0 0 0 0 -7.4622 5.6111 -5.0344 H 0 0 0 0 0 0 -5.9902 7.6947 -6.2487 H 0 0 0 0 0 0 -7.6492 7.6316 -9.3661 H 0 0 0 0 0 0 -7.9015 4.8269 -7.1903 H 0 0 0 0 0 0 -8.3845 5.4557 -8.7085 H 0 0 0 0 0 0 -6.8569 6.0341 0.1344 H 0 0 0 0 0 0 -6.1168 2.4306 0.8061 H 0 0 0 0 0 0 -7.0609 1.2481 2.7278 H 0 0 0 0 0 0 -8.3833 1.2483 4.8065 H 0 0 0 0 0 0 -9.7429 2.4721 6.4798 H 0 0 0 0 0 0 -10.1474 4.9110 6.2204 H 0 0 0 0 0 0 -9.1940 6.1352 4.2887 H 0 0 0 0 0 0 -7.8715 6.1330 2.2309 H 0 0 0 0 0 0 -0.6030 7.9823 -0.3158 H 0 0 0 0 0 0 -1.1591 7.0675 0.9081 H 0 0 0 0 0 0 -7.1561 7.6938 -8.4830 N 0 3 0 0 0 0 -6.6573 8.5614 -8.3324 H 0 0 0 0 0 0 -0.6083 7.0462 0.0607 N 0 3 0 0 0 0 0.3268 6.7130 0.2524 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 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 64 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 15 1 0 0 0 13 21 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 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 62 2 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 33 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 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 49 62 1 0 0 0 60 64 1 0 0 0 61 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 > ZINC03981618 > 8_S_64_10_7_9 > 13_S_12_21_15_14 > 10.684 > 8.44026e-05 > 1 > 8_S_64_10_7_9 > 13_S_12_21_15_14 > 8_S_64_10_7_9 > 13_S_12_21_15_14 > ZINC03981618-593 $$$$ ZINC03982916 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.4599 2.3042 7.7507 C 0 0 0 0 0 0 0.9647 1.9581 6.3610 C 0 0 0 0 0 0 -0.4127 2.0373 6.0630 C 0 0 0 0 0 0 -0.8770 1.7042 4.7749 C 0 0 0 0 0 0 0.0414 1.2891 3.7913 C 0 0 0 0 0 0 1.4169 1.2077 4.0803 C 0 0 0 0 0 0 1.8785 1.5411 5.3693 C 0 0 0 0 0 0 -0.5328 0.8979 2.1407 S 0 0 0 0 0 0 -1.9453 1.2704 1.9927 O 0 0 0 0 0 0 -0.0705 -0.4506 1.7919 O 0 0 0 0 0 0 0.3547 1.9987 1.1370 N 0 0 0 0 0 0 0.7614 1.5063 -0.1924 C 0 0 0 0 0 0 -0.3980 1.6871 -1.1878 C 0 0 0 0 0 0 -1.2088 3.6266 0.0810 C 0 0 0 0 0 0 -0.0973 3.4047 1.1351 C 0 0 0 0 0 0 -1.6189 3.5299 -2.4108 C 0 0 0 0 0 0 -3.0316 2.9340 -2.4377 C 0 0 0 0 0 0 -3.3836 2.1774 -1.5395 O 0 0 0 0 0 0 -3.8311 3.2735 -3.4612 N 0 0 0 0 0 0 -5.0959 2.8074 -3.5790 N 0 0 0 0 0 0 -5.7931 3.1807 -4.5939 C 0 0 0 0 0 0 -7.1857 2.7365 -4.8253 C 0 0 0 0 0 0 -7.8318 3.2239 -5.9844 C 0 0 0 0 0 0 -9.1565 2.8549 -6.2848 C 0 0 0 0 0 0 -9.8578 1.9902 -5.4283 C 0 0 0 0 0 0 -9.2306 1.4948 -4.2693 C 0 0 0 0 0 0 -7.9040 1.8598 -3.9613 C 0 0 0 0 0 0 -7.3589 1.3407 -2.8193 O 0 0 0 0 0 0 -11.1401 1.6426 -5.7338 O 0 0 0 0 0 0 1.4535 1.4169 8.3845 H 0 0 0 0 0 0 2.4779 2.6940 7.7190 H 0 0 0 0 0 0 0.8263 3.0604 8.2156 H 0 0 0 0 0 0 -1.1176 2.3459 6.8227 H 0 0 0 0 0 0 -1.9310 1.7571 4.5424 H 0 0 0 0 0 0 2.1060 0.8805 3.3157 H 0 0 0 0 0 0 2.9330 1.4682 5.5968 H 0 0 0 0 0 0 1.0622 0.4584 -0.1398 H 0 0 0 0 0 0 1.6490 2.0487 -0.5210 H 0 0 0 0 0 0 -0.0900 1.3336 -2.1728 H 0 0 0 0 0 0 -1.2443 1.0681 -0.8831 H 0 0 0 0 0 0 -1.4369 4.6916 0.0202 H 0 0 0 0 0 0 -2.1329 3.1410 0.3938 H 0 0 0 0 0 0 0.7582 4.0525 0.9385 H 0 0 0 0 0 0 -0.4604 3.6750 2.1293 H 0 0 0 0 0 0 -1.7063 4.6172 -2.4264 H 0 0 0 0 0 0 -1.1131 3.2471 -3.3350 H 0 0 0 0 0 0 -3.5271 3.8959 -4.1966 H 0 0 0 0 0 0 -5.3571 3.8563 -5.3317 H 0 0 0 0 0 0 -7.3189 3.8901 -6.6624 H 0 0 0 0 0 0 -9.6383 3.2350 -7.1748 H 0 0 0 0 0 0 -9.7598 0.8292 -3.6030 H 0 0 0 0 0 0 -6.4630 1.6296 -2.6850 H 0 0 0 0 0 0 -11.5447 1.0561 -5.1120 H 0 0 0 0 0 0 -0.7670 3.1269 -1.2497 N 0 3 0 0 0 0 0.1105 3.5954 -1.4090 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 15 1 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 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 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 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 47 1 0 0 0 20 21 2 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 29 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03982916 > 1.24926 > 8.22039e-05 > 1 > ZINC03982916-594 $$$$ ZINC03983385 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0512 8.6186 -1.1214 C 0 0 0 0 0 0 0.7965 8.3853 -0.2628 C 0 0 0 0 0 0 -0.2629 7.6775 -1.0118 N 0 0 0 0 0 0 -1.2017 8.3417 -1.7193 C 0 0 0 0 0 0 -1.2042 9.5694 -1.8059 O 0 0 0 0 0 0 -2.1627 7.4432 -2.3567 C 0 0 0 0 0 0 -3.2326 7.7748 -3.1151 C 0 0 0 0 0 0 -3.8198 9.0924 -3.4146 C 0 0 0 0 0 0 -4.0383 10.0687 -2.4194 C 0 0 0 0 0 0 -4.6111 11.3133 -2.7450 C 0 0 0 0 0 0 -4.9856 11.6028 -4.0799 C 0 0 0 0 0 0 -4.7761 10.6217 -5.0682 C 0 0 0 0 0 0 -4.2016 9.3786 -4.7406 C 0 0 0 0 0 0 -5.5498 12.7910 -4.4885 O 0 0 0 0 0 0 -5.7635 13.8050 -3.5058 C 0 0 0 0 0 0 -6.3838 15.0338 -4.1743 C 0 0 0 0 0 0 -6.7044 16.0192 -3.5210 O 0 0 0 0 0 0 -6.5610 14.9911 -5.4895 N 0 0 0 0 0 0 -1.6987 5.7779 -2.0522 S 0 0 0 0 0 0 -0.3024 6.2840 -1.0266 C 0 0 0 0 0 0 0.5678 5.5686 -0.3857 N 0 0 0 0 0 0 0.4320 4.1862 -0.4843 C 0 0 0 0 0 0 1.0621 3.4806 -1.5305 C 0 0 0 0 0 0 0.9260 2.0821 -1.6256 C 0 0 0 0 0 0 0.1690 1.3642 -0.6720 C 0 0 0 0 0 0 -0.4463 2.0766 0.3858 C 0 0 0 0 0 0 -0.3110 3.4755 0.4808 C 0 0 0 0 0 0 0.0465 -0.1171 -0.8033 C 0 0 0 0 0 0 0.5633 -0.7645 -1.7156 O 0 0 0 0 0 0 -0.6890 -0.6746 0.1758 O 0 0 0 0 0 0 -0.8864 -2.0774 0.1796 C 0 0 0 0 0 0 2.8130 9.1544 -0.5546 H 0 0 0 0 0 0 2.4891 7.6762 -1.4524 H 0 0 0 0 0 0 1.8204 9.2137 -2.0059 H 0 0 0 0 0 0 0.4244 9.3479 0.0929 H 0 0 0 0 0 0 1.0651 7.8475 0.6479 H 0 0 0 0 0 0 -3.8046 6.9501 -3.5144 H 0 0 0 0 0 0 -3.7636 9.8712 -1.3939 H 0 0 0 0 0 0 -4.7482 12.0275 -1.9479 H 0 0 0 0 0 0 -5.0569 10.8256 -6.0906 H 0 0 0 0 0 0 -4.0486 8.6452 -5.5187 H 0 0 0 0 0 0 -6.4409 13.4528 -2.7264 H 0 0 0 0 0 0 -4.8213 14.1005 -3.0417 H 0 0 0 0 0 0 -6.2784 14.1494 -5.9696 H 0 0 0 0 0 0 -6.9651 15.7827 -5.9605 H 0 0 0 0 0 0 1.6529 4.0091 -2.2650 H 0 0 0 0 0 0 1.4127 1.5583 -2.4367 H 0 0 0 0 0 0 -1.0245 1.5598 1.1379 H 0 0 0 0 0 0 -0.7809 4.0015 1.2995 H 0 0 0 0 0 0 -1.3950 -2.4007 -0.7296 H 0 0 0 0 0 0 0.0666 -2.6035 0.2510 H 0 0 0 0 0 0 -1.4992 -2.3645 1.0338 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 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 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 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 1 0 0 0 20 21 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 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 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 M END > ZINC03983385 > 0.705511 > 0.00010221 > 1 > ZINC03983385-595 $$$$ ZINC03983754 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -12.7976 -4.6785 -0.8773 C 0 0 0 0 0 0 -12.3032 -4.5118 -2.1836 C 0 0 0 0 0 0 -11.1713 -3.7065 -2.4120 C 0 0 0 0 0 0 -10.5231 -3.0590 -1.3357 C 0 0 0 0 0 0 -11.0293 -3.2318 -0.0239 C 0 0 0 0 0 0 -12.1615 -4.0379 0.2014 C 0 0 0 0 0 0 -9.2794 -2.2130 -1.6101 C 0 0 0 0 0 0 -9.5757 -0.7127 -1.6219 C 0 0 0 0 0 0 -10.1301 -0.0579 -0.4963 C 0 0 0 0 0 0 -10.3623 1.3306 -0.5227 C 0 0 0 0 0 0 -10.0432 2.0781 -1.6708 C 0 0 0 0 0 0 -9.4953 1.4364 -2.7960 C 0 0 0 0 0 0 -9.2629 0.0481 -2.7726 C 0 0 0 0 0 0 -7.7667 -4.0222 -0.8136 C 0 0 0 0 0 0 -6.5952 -4.3787 0.1151 C 0 0 0 0 0 0 -5.4527 -3.5049 -0.1719 N 0 0 0 0 0 0 -5.7727 -2.0921 0.0504 C 0 0 0 0 0 0 -6.9494 -1.6740 -0.8565 C 0 0 0 0 0 0 -4.3373 -3.9696 -0.7880 C 0 0 0 0 0 0 -4.2676 -5.1352 -1.1681 O 0 0 0 0 0 0 -3.1564 -3.0204 -1.0247 C 0 0 0 0 0 0 -1.6724 -3.7991 -1.7341 S 0 0 0 0 0 0 -0.6814 -2.3591 -1.9074 C 0 0 0 0 0 0 0.5396 -2.3992 -2.4391 N 0 0 0 0 0 0 1.0252 -3.2146 -2.7848 H 0 0 0 0 0 0 1.0617 -1.1531 -2.4598 N 0 0 0 0 0 0 0.0826 -0.4445 -1.9193 C 0 0 0 0 0 0 -1.0347 -1.1270 -1.5476 N 0 0 0 0 0 0 0.1741 0.9273 -1.7359 N 0 0 0 0 0 0 -13.6706 -5.2935 -0.7045 H 0 0 0 0 0 0 -12.7999 -4.9999 -3.0114 H 0 0 0 0 0 0 -10.8178 -3.5888 -3.4273 H 0 0 0 0 0 0 -10.5702 -2.7567 0.8295 H 0 0 0 0 0 0 -12.5522 -4.1652 1.2021 H 0 0 0 0 0 0 -8.9544 -2.4669 -2.6214 H 0 0 0 0 0 0 -10.3968 -0.5965 0.3994 H 0 0 0 0 0 0 -10.7952 1.8277 0.3351 H 0 0 0 0 0 0 -10.2290 3.1436 -1.6924 H 0 0 0 0 0 0 -9.2616 2.0135 -3.6807 H 0 0 0 0 0 0 -8.8482 -0.4184 -3.6555 H 0 0 0 0 0 0 -7.4969 -4.2661 -1.8434 H 0 0 0 0 0 0 -8.6135 -4.6615 -0.5596 H 0 0 0 0 0 0 -6.3541 -5.4397 0.0135 H 0 0 0 0 0 0 -6.8827 -4.2554 1.1605 H 0 0 0 0 0 0 -6.0385 -1.9573 1.1005 H 0 0 0 0 0 0 -4.9296 -1.4207 -0.1145 H 0 0 0 0 0 0 -6.6206 -1.6683 -1.8978 H 0 0 0 0 0 0 -7.2135 -0.6444 -0.6096 H 0 0 0 0 0 0 -2.8750 -2.5563 -0.0787 H 0 0 0 0 0 0 -3.4765 -2.2322 -1.7062 H 0 0 0 0 0 0 1.0822 1.3499 -1.8567 H 0 0 0 0 0 0 -0.4817 1.3730 -1.1167 H 0 0 0 0 0 0 -8.1347 -2.5770 -0.7208 N 0 3 0 0 0 0 -8.4866 -2.4350 0.2138 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 53 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 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 14 53 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 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 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 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03983754 > 2.4577 > 5.77063e-05 > 1 > ZINC03983754-596 $$$$ ZINC03987013 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.6138 8.6909 -3.7548 C 0 0 0 0 0 0 -2.7069 7.9914 -2.5261 O 0 0 0 0 0 0 -1.6047 8.2445 -1.6651 C 0 0 0 0 0 0 -1.8092 7.5276 -0.3146 C 0 0 2 0 0 0 -1.0322 7.8753 0.3697 H 0 0 0 0 0 0 -1.6763 5.9999 -0.3588 C 0 0 0 0 0 0 -2.6859 5.3029 -0.2312 O 0 0 0 0 0 0 -0.4284 5.5192 -0.5016 N 0 0 0 0 0 0 0.0207 4.1731 -0.5928 C 0 0 0 0 0 0 1.4025 3.9436 -0.4339 C 0 0 0 0 0 0 1.9296 2.6416 -0.5243 C 0 0 0 0 0 0 1.0853 1.5329 -0.7735 C 0 0 0 0 0 0 -0.2982 1.7705 -0.9516 C 0 0 0 0 0 0 -0.8258 3.0728 -0.8644 C 0 0 0 0 0 0 1.6096 0.2013 -0.8903 N 0 0 0 0 0 0 0.9831 -0.6854 -1.8832 C 0 0 0 0 0 0 1.8994 -1.8305 -2.3245 C 0 0 0 0 0 0 2.2988 -2.5035 -1.1472 O 0 0 0 0 0 0 3.1254 -1.7038 -0.3019 C 0 0 0 0 0 0 2.5470 -0.2971 -0.0365 C 0 0 0 0 0 0 2.9929 0.3269 0.9274 O 0 0 0 0 0 0 -3.1008 7.8848 0.2528 N 0 0 0 0 0 0 -3.3561 9.0151 0.9023 C 0 0 0 0 0 0 -2.4974 9.8744 1.0772 O 0 0 0 0 0 0 -4.6297 9.0824 1.3133 N 0 0 0 0 0 0 -5.2909 10.1131 2.0367 C 0 0 0 0 0 0 -4.6196 11.1469 2.7354 C 0 0 0 0 0 0 -5.3523 12.1217 3.4406 C 0 0 0 0 0 0 -6.7592 12.0732 3.4624 C 0 0 0 0 0 0 -7.4327 11.0433 2.7781 C 0 0 0 0 0 0 -6.7016 10.0679 2.0726 C 0 0 0 0 0 0 -7.5133 13.0793 4.1906 C 0 0 0 0 0 0 -8.1384 13.9285 4.8066 C 0 0 0 0 0 0 -2.6002 9.7699 -3.5948 H 0 0 0 0 0 0 -1.7161 8.4063 -4.3052 H 0 0 0 0 0 0 -3.4778 8.4553 -4.3763 H 0 0 0 0 0 0 -1.5082 9.3189 -1.4980 H 0 0 0 0 0 0 -0.6777 7.9145 -2.1369 H 0 0 0 0 0 0 0.2974 6.2166 -0.5084 H 0 0 0 0 0 0 2.0772 4.7628 -0.2335 H 0 0 0 0 0 0 2.9940 2.5049 -0.3971 H 0 0 0 0 0 0 -0.9819 0.9578 -1.1459 H 0 0 0 0 0 0 -1.8873 3.1990 -1.0140 H 0 0 0 0 0 0 0.0745 -1.1045 -1.4490 H 0 0 0 0 0 0 0.6836 -0.1111 -2.7610 H 0 0 0 0 0 0 2.7653 -1.4664 -2.8807 H 0 0 0 0 0 0 1.3613 -2.5220 -2.9737 H 0 0 0 0 0 0 4.1108 -1.5939 -0.7560 H 0 0 0 0 0 0 3.2669 -2.2234 0.6461 H 0 0 0 0 0 0 -3.7976 7.1650 0.1320 H 0 0 0 0 0 0 -5.2133 8.3142 1.0322 H 0 0 0 0 0 0 -3.5423 11.2137 2.7526 H 0 0 0 0 0 0 -4.8275 12.9059 3.9668 H 0 0 0 0 0 0 -8.5121 10.9990 2.7931 H 0 0 0 0 0 0 -7.2391 9.2873 1.5548 H 0 0 0 0 0 0 -8.6808 14.6726 5.3458 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 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 22 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 20 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 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 21 2 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 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 3 0 0 0 33 56 1 0 0 0 M END > ZINC03987013 > 4_R_22_6_3_5 > -5.91239 > 8.66654e-05 > 1 > 4_R_22_6_3_5 > 4_R_22_6_3_5 > ZINC03987013-597 $$$$ ZINC03987016 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.2783 13.9059 4.7839 C 0 0 0 0 0 0 -7.6252 13.0741 4.1733 C 0 0 0 0 0 0 -6.8386 12.0866 3.4541 C 0 0 0 0 0 0 -7.4799 11.0635 2.7300 C 0 0 0 0 0 0 -6.7172 10.1061 2.0332 C 0 0 0 0 0 0 -5.3065 10.1629 2.0459 C 0 0 0 0 0 0 -4.6680 11.1897 2.7845 C 0 0 0 0 0 0 -5.4321 12.1463 3.4810 C 0 0 0 0 0 0 -4.6128 9.1503 1.3277 N 0 0 0 0 0 0 -3.3248 9.0978 0.9625 C 0 0 0 0 0 0 -2.4783 9.9597 1.1810 O 0 0 0 0 0 0 -3.0385 7.9824 0.3008 N 0 0 0 0 0 0 -1.7188 7.6202 -0.1929 C 0 0 2 0 0 0 -0.9880 7.9389 0.5539 H 0 0 0 0 0 0 -1.4243 8.3927 -1.5002 C 0 0 0 0 0 0 -2.3329 8.0469 -2.5312 O 0 0 0 0 0 0 -1.6087 6.0874 -0.2548 C 0 0 0 0 0 0 -2.6188 5.4002 -0.0798 O 0 0 0 0 0 0 -0.3745 5.5910 -0.4532 N 0 0 0 0 0 0 0.0506 4.2394 -0.5715 C 0 0 0 0 0 0 1.4328 3.9863 -0.4585 C 0 0 0 0 0 0 1.9356 2.6772 -0.5789 C 0 0 0 0 0 0 1.0661 1.5847 -0.8131 C 0 0 0 0 0 0 -0.3183 1.8463 -0.9456 C 0 0 0 0 0 0 -0.8215 3.1559 -0.8285 C 0 0 0 0 0 0 1.5648 0.2464 -0.9606 N 0 0 0 0 0 0 0.8923 -0.6194 -1.9419 C 0 0 0 0 0 0 1.7752 -1.7739 -2.4247 C 0 0 0 0 0 0 2.2016 -2.4660 -1.2682 O 0 0 0 0 0 0 3.0679 -1.6888 -0.4419 C 0 0 0 0 0 0 2.5212 -0.2762 -0.1431 C 0 0 0 0 0 0 3.0083 0.3300 0.8122 O 0 0 0 0 0 0 -8.8455 14.6345 5.3188 H 0 0 0 0 0 0 -8.5588 11.0103 2.7077 H 0 0 0 0 0 0 -7.2304 9.3302 1.4844 H 0 0 0 0 0 0 -3.5925 11.2643 2.8398 H 0 0 0 0 0 0 -4.9321 12.9252 4.0382 H 0 0 0 0 0 0 -5.1795 8.3813 1.0153 H 0 0 0 0 0 0 -3.7249 7.2599 0.1411 H 0 0 0 0 0 0 -1.4761 9.4685 -1.3241 H 0 0 0 0 0 0 -0.4097 8.1873 -1.8435 H 0 0 0 0 0 0 -2.2767 8.6926 -3.2201 H 0 0 0 0 0 0 0.3591 6.2781 -0.4942 H 0 0 0 0 0 0 2.1265 4.7926 -0.2709 H 0 0 0 0 0 0 3.0011 2.5223 -0.4866 H 0 0 0 0 0 0 -1.0210 1.0471 -1.1275 H 0 0 0 0 0 0 -1.8848 3.3019 -0.9449 H 0 0 0 0 0 0 -0.0085 -1.0288 -1.4828 H 0 0 0 0 0 0 0.5738 -0.0308 -2.8034 H 0 0 0 0 0 0 2.6283 -1.4174 -3.0050 H 0 0 0 0 0 0 1.2052 -2.4496 -3.0633 H 0 0 0 0 0 0 4.0397 -1.5895 -0.9266 H 0 0 0 0 0 0 3.2316 -2.2209 0.4955 H 0 0 0 0 0 0 1 2 3 0 0 0 1 33 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 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 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 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 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 27 48 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 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 M END > ZINC03987016 > 13_R_12_17_15_14 > -4.82568 > 8.71363e-05 > 1 > 13_R_12_17_15_14 > 13_R_12_17_15_14 > ZINC03987016-598 $$$$ ZINC03987019 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.8480 1.1886 -6.8912 C 0 0 0 0 0 0 1.6092 0.6471 -5.6922 C 0 0 0 0 0 0 1.1334 0.9314 -4.3947 C 0 0 0 0 0 0 1.8206 0.4711 -3.2519 C 0 0 0 0 0 0 2.9909 -0.3041 -3.4174 C 0 0 0 0 0 0 3.4693 -0.5972 -4.7071 C 0 0 0 0 0 0 2.7828 -0.1338 -5.8493 C 0 0 0 0 0 0 3.3163 -0.4416 -7.1316 N 0 0 0 0 0 0 4.5084 0.3071 -7.5459 C 0 0 0 0 0 0 5.2938 -0.3910 -8.6620 C 0 0 0 0 0 0 4.3679 -0.7124 -9.6836 O 0 0 0 0 0 0 3.4164 -1.6997 -9.2831 C 0 0 0 0 0 0 2.7427 -1.3738 -7.9346 C 0 0 0 0 0 0 1.7227 -1.9934 -7.6291 O 0 0 0 0 0 0 1.2636 0.7784 -1.9823 N 0 0 0 0 0 0 1.8767 0.8435 -0.7875 C 0 0 0 0 0 0 3.0936 0.7165 -0.6236 O 0 0 0 0 0 0 0.9796 1.1689 0.4179 C 0 0 1 0 0 0 0.4089 2.0549 0.1310 H 0 0 0 0 0 0 -0.0290 0.0779 0.8465 C 0 0 0 0 0 0 0.6267 -1.1068 1.2652 O 0 0 0 0 0 0 1.8164 1.5303 1.5515 N 0 0 0 0 0 0 1.4559 2.3470 2.5346 C 0 0 0 0 0 0 0.3406 2.8580 2.5801 O 0 0 0 0 0 0 2.4349 2.5155 3.4337 N 0 0 0 0 0 0 2.4483 3.3058 4.6160 C 0 0 0 0 0 0 1.5027 4.3217 4.9009 C 0 0 0 0 0 0 1.5977 5.0692 6.0910 C 0 0 0 0 0 0 2.6380 4.8170 7.0057 C 0 0 0 0 0 0 3.5867 3.8153 6.7247 C 0 0 0 0 0 0 3.4931 3.0671 5.5351 C 0 0 0 0 0 0 2.7346 5.5892 8.2327 C 0 0 0 0 0 0 2.8063 6.2416 9.2625 C 0 0 0 0 0 0 1.5291 1.6217 -7.6239 H 0 0 0 0 0 0 0.2849 0.3882 -7.3723 H 0 0 0 0 0 0 0.1426 1.9659 -6.5970 H 0 0 0 0 0 0 0.2342 1.5186 -4.2804 H 0 0 0 0 0 0 3.5301 -0.6939 -2.5665 H 0 0 0 0 0 0 4.3639 -1.1933 -4.8130 H 0 0 0 0 0 0 4.1801 1.2875 -7.8926 H 0 0 0 0 0 0 5.1636 0.4841 -6.6922 H 0 0 0 0 0 0 5.7972 -1.2891 -8.2989 H 0 0 0 0 0 0 6.0617 0.2728 -9.0604 H 0 0 0 0 0 0 3.9085 -2.6695 -9.2017 H 0 0 0 0 0 0 2.6538 -1.7911 -10.0568 H 0 0 0 0 0 0 0.2855 1.0140 -1.9824 H 0 0 0 0 0 0 -0.6994 -0.1648 0.0211 H 0 0 0 0 0 0 -0.6601 0.4436 1.6584 H 0 0 0 0 0 0 -0.0032 -1.6782 1.6788 H 0 0 0 0 0 0 2.7395 1.1260 1.4979 H 0 0 0 0 0 0 3.2651 1.9729 3.2708 H 0 0 0 0 0 0 0.6967 4.5536 4.2213 H 0 0 0 0 0 0 0.8682 5.8391 6.2968 H 0 0 0 0 0 0 4.3889 3.6186 7.4212 H 0 0 0 0 0 0 4.2317 2.3035 5.3404 H 0 0 0 0 0 0 2.8650 6.8133 10.1617 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 15 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 1 0 0 0 8 13 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 1 0 0 0 10 42 1 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 12 45 1 0 0 0 13 14 2 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 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 47 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 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 3 0 0 0 33 56 1 0 0 0 M END > ZINC03987019 > 18_R_22_16_20_19 > -3.50841 > 0.000101541 > 1 > 18_R_22_16_20_19 > 18_R_22_16_20_19 > ZINC03987019-599 $$$$ ZINC03987021 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.8873 8.5815 6.4654 C 0 0 0 0 0 0 5.1640 8.1902 5.1672 C 0 0 0 0 0 0 3.9991 9.1612 4.9086 C 0 0 0 0 0 0 6.1759 8.1130 3.9959 C 0 0 0 0 0 0 5.7184 7.3925 2.6996 C 0 0 2 0 0 0 6.6128 7.2501 2.0883 H 0 0 0 0 0 0 4.7608 8.1682 1.7924 C 0 0 0 0 0 0 3.6059 7.7658 1.6429 O 0 0 0 0 0 0 5.2605 9.2757 1.2190 N 0 0 0 0 0 0 4.6214 10.1934 0.3426 C 0 0 0 0 0 0 3.4972 9.8565 -0.4511 C 0 0 0 0 0 0 2.9128 10.8106 -1.3052 C 0 0 0 0 0 0 3.4640 12.1047 -1.3869 C 0 0 0 0 0 0 4.5877 12.4507 -0.6087 C 0 0 0 0 0 0 5.1661 11.4925 0.2469 C 0 0 0 0 0 0 2.8539 13.0919 -2.2436 N 0 0 0 0 0 0 1.4127 13.3762 -2.2673 C 0 0 0 0 0 0 1.2795 14.4333 -3.3709 C 0 0 0 0 0 0 2.6533 14.5840 -3.8638 N 0 0 0 0 0 0 3.4973 13.7902 -3.1990 C 0 0 0 0 0 0 5.1738 6.0676 2.9732 N 0 0 0 0 0 0 5.9012 4.9622 3.1396 C 0 0 0 0 0 0 7.1277 4.9811 3.1183 O 0 0 0 0 0 0 5.1383 3.8713 3.3051 N 0 0 0 0 0 0 5.5360 2.5226 3.5213 C 0 0 0 0 0 0 6.8378 2.1352 3.9249 C 0 0 0 0 0 0 7.1437 0.7761 4.1330 C 0 0 0 0 0 0 6.1557 -0.2096 3.9481 C 0 0 0 0 0 0 4.8572 0.1688 3.5570 C 0 0 0 0 0 0 4.5495 1.5273 3.3484 C 0 0 0 0 0 0 6.4728 -1.6109 4.1636 C 0 0 0 0 0 0 6.7455 -2.7860 4.3530 C 0 0 0 0 0 0 6.3424 9.5696 6.3896 H 0 0 0 0 0 0 5.2004 8.5971 7.3126 H 0 0 0 0 0 0 6.6778 7.8700 6.7080 H 0 0 0 0 0 0 4.7439 7.1978 5.3358 H 0 0 0 0 0 0 4.3564 10.1580 4.6494 H 0 0 0 0 0 0 3.3493 8.8141 4.1068 H 0 0 0 0 0 0 3.3693 9.2582 5.7938 H 0 0 0 0 0 0 7.0605 7.5805 4.3512 H 0 0 0 0 0 0 6.5336 9.1157 3.7600 H 0 0 0 0 0 0 6.1991 9.5044 1.5084 H 0 0 0 0 0 0 3.0668 8.8655 -0.4221 H 0 0 0 0 0 0 2.0531 10.5271 -1.8949 H 0 0 0 0 0 0 5.0007 13.4490 -0.6424 H 0 0 0 0 0 0 6.0226 11.7695 0.8463 H 0 0 0 0 0 0 0.8390 12.4799 -2.5049 H 0 0 0 0 0 0 1.0810 13.7571 -1.3005 H 0 0 0 0 0 0 0.9037 15.3797 -2.9789 H 0 0 0 0 0 0 0.6165 14.0998 -4.1707 H 0 0 0 0 0 0 2.8805 15.2088 -4.6273 H 0 0 0 0 0 0 5.2182 14.2741 -4.2260 H 0 0 0 0 0 0 4.1675 6.0199 2.9187 H 0 0 0 0 0 0 4.1455 4.0116 3.2395 H 0 0 0 0 0 0 7.6212 2.8595 4.0893 H 0 0 0 0 0 0 8.1412 0.4941 4.4383 H 0 0 0 0 0 0 4.0942 -0.5835 3.4169 H 0 0 0 0 0 0 3.5463 1.7922 3.0490 H 0 0 0 0 0 0 6.9881 -3.8118 4.5207 H 0 0 0 0 0 0 4.8031 13.7166 -3.4909 N 0 3 0 0 0 0 5.4023 13.0559 -3.0114 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 21 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 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 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 20 1 0 0 0 19 51 1 0 0 0 20 60 2 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 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 32 3 0 0 0 32 59 1 0 0 0 52 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03987021 > 5_R_21_7_4_6 > 2.06501 > 9.87945e-05 > 1 > 5_R_21_7_4_6 > 5_R_21_7_4_6 > ZINC03987021-600 $$$$ ZINC03987224 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.9342 7.6265 -9.9920 C 0 0 0 0 0 0 -1.9441 6.2559 -10.3622 O 0 0 0 0 0 0 -3.0672 5.5133 -10.0717 C 0 0 0 0 0 0 -3.0357 4.1478 -10.4156 C 0 0 0 0 0 0 -4.1333 3.3092 -10.1423 C 0 0 0 0 0 0 -5.2796 3.8217 -9.5042 C 0 0 0 0 0 0 -5.3251 5.1915 -9.1736 C 0 0 0 0 0 0 -4.2295 6.0324 -9.4495 C 0 0 0 0 0 0 -6.4292 2.9371 -9.2630 C 0 0 0 0 0 0 -6.9829 2.5611 -8.0892 C 0 0 0 0 0 0 -6.5001 2.9618 -6.7776 C 0 0 0 0 0 0 -5.8399 3.9594 -6.5001 O 0 0 0 0 0 0 -6.8224 2.0649 -5.8428 N 0 0 0 0 0 0 -6.5060 2.2056 -4.4240 C 0 0 0 0 0 0 -5.3106 1.3199 -4.0906 C 0 0 0 0 0 0 -5.4512 0.3436 -3.3591 O 0 0 0 0 0 0 -4.1552 1.6605 -4.6794 N 0 0 0 0 0 0 -3.0165 0.9253 -4.6116 N 0 0 0 0 0 0 -1.9392 1.3263 -5.2006 C 0 0 0 0 0 0 -1.6389 2.5561 -5.9461 C 0 0 0 0 0 0 -2.3955 3.7138 -6.2263 C 0 0 0 0 0 0 -1.7945 4.7390 -6.9886 C 0 0 0 0 0 0 -0.4671 4.6089 -7.4598 C 0 0 0 0 0 0 0.2886 3.4546 -7.1627 C 0 0 0 0 0 0 -0.3260 2.4439 -6.3990 C 0 0 0 0 0 0 0.2214 1.2219 -5.9629 N 0 0 0 0 0 0 -0.6837 0.5324 -5.2464 C 0 0 0 0 0 0 -0.4933 -0.5586 -4.7043 O 0 0 0 0 0 0 1.5461 0.7276 -6.3360 C 0 0 0 0 0 0 2.6244 1.3744 -5.4737 C 0 0 0 0 0 0 3.3788 2.2215 -5.9342 O 0 0 0 0 0 0 2.6997 0.9931 -4.2038 N 0 0 0 0 0 0 -0.9789 8.0683 -10.2747 H 0 0 0 0 0 0 -2.7196 8.1834 -10.5047 H 0 0 0 0 0 0 -2.0476 7.7488 -8.9140 H 0 0 0 0 0 0 -2.1563 3.7410 -10.8926 H 0 0 0 0 0 0 -4.0870 2.2664 -10.4196 H 0 0 0 0 0 0 -6.2033 5.6001 -8.6951 H 0 0 0 0 0 0 -4.3067 7.0711 -9.1689 H 0 0 0 0 0 0 -6.8896 2.5571 -10.1633 H 0 0 0 0 0 0 -7.8429 1.9097 -8.1411 H 0 0 0 0 0 0 -7.2988 1.2201 -6.1181 H 0 0 0 0 0 0 -7.3656 1.8834 -3.8355 H 0 0 0 0 0 0 -6.2986 3.2375 -4.1345 H 0 0 0 0 0 0 -4.1440 2.4681 -5.2870 H 0 0 0 0 0 0 -3.4057 3.8481 -5.8779 H 0 0 0 0 0 0 -2.3594 5.6303 -7.2213 H 0 0 0 0 0 0 -0.0282 5.4016 -8.0495 H 0 0 0 0 0 0 1.3099 3.3622 -7.5063 H 0 0 0 0 0 0 1.6056 -0.3582 -6.2430 H 0 0 0 0 0 0 1.7387 0.9518 -7.3856 H 0 0 0 0 0 0 2.0590 0.2979 -3.8455 H 0 0 0 0 0 0 3.4058 1.4112 -3.6195 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03987224 > -7.92391 > 0.000108189 > 1 > ZINC03987224-601 $$$$ ZINC03987226 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.9925 0.1188 -13.1429 C 0 0 0 0 0 0 -8.8828 1.0028 -13.0856 O 0 0 0 0 0 0 -8.5689 1.5741 -11.8722 C 0 0 0 0 0 0 -7.4634 2.4446 -11.8434 C 0 0 0 0 0 0 -7.0704 3.0729 -10.6465 C 0 0 0 0 0 0 -7.7761 2.8440 -9.4473 C 0 0 0 0 0 0 -8.8875 1.9710 -9.4729 C 0 0 0 0 0 0 -9.2811 1.3418 -10.6705 C 0 0 0 0 0 0 -7.3254 3.5263 -8.2214 C 0 0 0 0 0 0 -7.8910 3.4380 -7.0009 C 0 0 0 0 0 0 -7.3282 4.1692 -5.8814 C 0 0 0 0 0 0 -6.3273 4.8832 -5.9130 O 0 0 0 0 0 0 -7.9972 3.9491 -4.7475 N 0 0 0 0 0 0 -7.7102 4.6188 -3.4832 C 0 0 0 0 0 0 -6.9895 3.6486 -2.5558 C 0 0 0 0 0 0 -7.5825 3.1543 -1.6009 O 0 0 0 0 0 0 -5.7226 3.3629 -2.8870 N 0 0 0 0 0 0 -4.9365 2.4874 -2.2107 N 0 0 0 0 0 0 -3.7272 2.2502 -2.5975 C 0 0 0 0 0 0 -2.9366 2.7953 -3.7101 C 0 0 0 0 0 0 -3.2187 3.7548 -4.7065 C 0 0 0 0 0 0 -2.2136 4.0572 -5.6522 C 0 0 0 0 0 0 -0.9529 3.4171 -5.5969 C 0 0 0 0 0 0 -0.6762 2.4631 -4.5943 C 0 0 0 0 0 0 -1.6913 2.1721 -3.6631 C 0 0 0 0 0 0 -1.6527 1.2725 -2.5802 N 0 0 0 0 0 0 -2.8244 1.2828 -1.9210 C 0 0 0 0 0 0 -3.0900 0.6226 -0.9141 O 0 0 0 0 0 0 -0.5380 0.3716 -2.2903 C 0 0 0 0 0 0 0.5739 1.1119 -1.5554 C 0 0 0 0 0 0 1.6103 1.4246 -2.1271 O 0 0 0 0 0 0 0.3647 1.4157 -0.2797 N 0 0 0 0 0 0 -9.8455 -0.7478 -12.4969 H 0 0 0 0 0 0 -10.9191 0.6238 -12.8668 H 0 0 0 0 0 0 -10.1084 -0.2470 -14.1631 H 0 0 0 0 0 0 -6.9110 2.6315 -12.7526 H 0 0 0 0 0 0 -6.2176 3.7360 -10.6582 H 0 0 0 0 0 0 -9.4568 1.7659 -8.5804 H 0 0 0 0 0 0 -10.1352 0.6835 -10.6400 H 0 0 0 0 0 0 -6.4511 4.1539 -8.3374 H 0 0 0 0 0 0 -8.7640 2.8239 -6.8487 H 0 0 0 0 0 0 -8.7683 3.2995 -4.7485 H 0 0 0 0 0 0 -8.6510 4.9206 -3.0216 H 0 0 0 0 0 0 -7.1198 5.5285 -3.6078 H 0 0 0 0 0 0 -5.3315 3.7865 -3.7157 H 0 0 0 0 0 0 -4.1645 4.2659 -4.7704 H 0 0 0 0 0 0 -2.4095 4.7884 -6.4242 H 0 0 0 0 0 0 -0.1922 3.6638 -6.3243 H 0 0 0 0 0 0 0.2918 1.9831 -4.5433 H 0 0 0 0 0 0 -0.8629 -0.4850 -1.6970 H 0 0 0 0 0 0 -0.1459 -0.0380 -3.2217 H 0 0 0 0 0 0 -0.5048 1.1567 0.1664 H 0 0 0 0 0 0 1.0892 1.9049 0.2209 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03987226 > -13.5426 > 0.000120911 > 1 > ZINC03987226-602 $$$$ ZINC03987229 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5067 3.9054 0.7864 C 0 0 0 0 0 0 2.8510 3.1675 -0.2341 O 0 0 0 0 0 0 1.5058 2.9100 -0.0846 C 0 0 0 0 0 0 0.8687 2.2127 -1.1286 C 0 0 0 0 0 0 -0.5044 1.9084 -1.0606 C 0 0 0 0 0 0 -1.2726 2.2947 0.0564 C 0 0 0 0 0 0 -0.6351 2.9898 1.1071 C 0 0 0 0 0 0 0.7379 3.2973 1.0404 C 0 0 0 0 0 0 -2.7078 1.9493 0.0762 C 0 0 0 0 0 0 -3.7802 2.6369 0.5303 C 0 0 0 0 0 0 -3.7623 3.9991 1.0384 C 0 0 0 0 0 0 -2.9438 4.8733 0.7661 O 0 0 0 0 0 0 -4.8104 4.2337 1.8308 N 0 0 0 0 0 0 -5.1951 5.5395 2.3506 C 0 0 0 0 0 0 -6.6427 5.8209 1.9538 C 0 0 0 0 0 0 -7.4398 4.8860 1.8518 O 0 0 0 0 0 0 -6.9760 7.1003 1.7461 N 0 0 0 0 0 0 -8.2161 7.5200 1.3761 N 0 0 0 0 0 0 -8.4179 8.7787 1.1666 C 0 0 0 0 0 0 -9.6710 9.3902 0.7611 C 0 0 0 0 0 0 -10.9320 8.8209 0.5077 C 0 0 0 0 0 0 -11.9818 9.6865 0.1244 C 0 0 0 0 0 0 -11.7595 11.0808 0.0022 C 0 0 0 0 0 0 -10.4857 11.6358 0.2616 C 0 0 0 0 0 0 -9.4526 10.7583 0.6422 C 0 0 0 0 0 0 -8.1066 11.0463 0.9531 N 0 0 0 0 0 0 -7.4538 9.9142 1.2781 C 0 0 0 0 0 0 -6.2647 9.8175 1.6010 O 0 0 0 0 0 0 -7.5425 12.3930 1.0300 C 0 0 0 0 0 0 -7.2571 12.9434 -0.3635 C 0 0 0 0 0 0 -8.0254 13.7310 -0.8997 O 0 0 0 0 0 0 -6.1520 12.5314 -0.9735 N 0 0 0 0 0 0 3.0654 4.8955 0.9086 H 0 0 0 0 0 0 3.4799 3.3765 1.7400 H 0 0 0 0 0 0 4.5534 4.0424 0.5151 H 0 0 0 0 0 0 1.4415 1.9123 -1.9933 H 0 0 0 0 0 0 -0.9682 1.3788 -1.8796 H 0 0 0 0 0 0 -1.1952 3.2932 1.9784 H 0 0 0 0 0 0 1.1753 3.8337 1.8676 H 0 0 0 0 0 0 -2.9171 0.9619 -0.3079 H 0 0 0 0 0 0 -4.7342 2.1331 0.4764 H 0 0 0 0 0 0 -5.5095 3.5135 1.9407 H 0 0 0 0 0 0 -5.1187 5.5290 3.4376 H 0 0 0 0 0 0 -4.5451 6.3379 1.9869 H 0 0 0 0 0 0 -6.2811 7.8384 1.8328 H 0 0 0 0 0 0 -11.0890 7.7556 0.6034 H 0 0 0 0 0 0 -12.9628 9.2810 -0.0795 H 0 0 0 0 0 0 -12.5716 11.7287 -0.2965 H 0 0 0 0 0 0 -10.3158 12.6990 0.1588 H 0 0 0 0 0 0 -8.2478 13.0521 1.5376 H 0 0 0 0 0 0 -6.6296 12.4093 1.6277 H 0 0 0 0 0 0 -5.5309 11.8752 -0.5235 H 0 0 0 0 0 0 -5.9575 12.8919 -1.8946 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03987229 > -11.9981 > 8.06657e-05 > 1 > ZINC03987229-603 $$$$ ZINC03987230 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.8669 -4.0326 -0.5382 C 0 0 0 0 0 0 -9.8432 -2.7279 -1.0978 O 0 0 0 0 0 0 -8.7686 -1.9162 -0.8079 C 0 0 0 0 0 0 -8.7680 -0.6293 -1.3780 C 0 0 0 0 0 0 -7.7097 0.2669 -1.1357 C 0 0 0 0 0 0 -6.6244 -0.1046 -0.3156 C 0 0 0 0 0 0 -6.6224 -1.3959 0.2593 C 0 0 0 0 0 0 -7.6811 -2.2934 0.0169 C 0 0 0 0 0 0 -5.5428 0.8704 -0.0900 C 0 0 0 0 0 0 -4.4558 0.6960 0.6881 C 0 0 0 0 0 0 -3.4668 1.7513 0.8114 C 0 0 0 0 0 0 -3.5015 2.8401 0.2414 O 0 0 0 0 0 0 -2.4731 1.4055 1.6323 N 0 0 0 0 0 0 -1.2492 2.1691 1.8370 C 0 0 0 0 0 0 -0.0498 1.2572 1.5860 C 0 0 0 0 0 0 -0.1448 0.0488 1.8112 O 0 0 0 0 0 0 1.0707 1.8380 1.1404 N 0 0 0 0 0 0 2.2229 1.1692 0.8645 N 0 0 0 0 0 0 3.2445 1.8276 0.4268 C 0 0 0 0 0 0 4.5371 1.2680 0.0736 C 0 0 0 0 0 0 5.0035 -0.0585 0.1046 C 0 0 0 0 0 0 6.3325 -0.3007 -0.3120 C 0 0 0 0 0 0 7.1588 0.7661 -0.7449 C 0 0 0 0 0 0 6.6728 2.0931 -0.7708 C 0 0 0 0 0 0 5.3471 2.3152 -0.3519 C 0 0 0 0 0 0 4.6244 3.5252 -0.2792 N 0 0 0 0 0 0 3.3760 3.2931 0.1696 C 0 0 0 0 0 0 2.4924 4.1370 0.3566 O 0 0 0 0 0 0 5.1202 4.8189 -0.7463 C 0 0 0 0 0 0 6.0769 5.4343 0.2698 C 0 0 0 0 0 0 7.2879 5.2925 0.1636 O 0 0 0 0 0 0 5.5480 6.1260 1.2720 N 0 0 0 0 0 0 -9.8773 -3.9984 0.5520 H 0 0 0 0 0 0 -10.7731 -4.5455 -0.8601 H 0 0 0 0 0 0 -9.0154 -4.6258 -0.8742 H 0 0 0 0 0 0 -9.5909 -0.3274 -2.0091 H 0 0 0 0 0 0 -7.7384 1.2479 -1.5873 H 0 0 0 0 0 0 -5.8125 -1.7225 0.8918 H 0 0 0 0 0 0 -7.6336 -3.2679 0.4772 H 0 0 0 0 0 0 -5.6516 1.8124 -0.6121 H 0 0 0 0 0 0 -4.3119 -0.2281 1.2244 H 0 0 0 0 0 0 -2.4449 0.4630 1.9940 H 0 0 0 0 0 0 -1.2176 2.5274 2.8658 H 0 0 0 0 0 0 -1.1952 3.0435 1.1854 H 0 0 0 0 0 0 1.1026 2.8393 0.9635 H 0 0 0 0 0 0 4.3633 -0.8641 0.4362 H 0 0 0 0 0 0 6.7225 -1.3087 -0.2991 H 0 0 0 0 0 0 8.1742 0.5650 -1.0564 H 0 0 0 0 0 0 7.3080 2.9068 -1.0933 H 0 0 0 0 0 0 5.6448 4.6840 -1.6929 H 0 0 0 0 0 0 4.3000 5.5088 -0.9518 H 0 0 0 0 0 0 4.5471 6.2250 1.3546 H 0 0 0 0 0 0 6.1754 6.5389 1.9442 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03987230 > -19.9588 > 9.09068e-05 > 1 > ZINC03987230-604 $$$$ ZINC03987397 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.4788 0.8221 2.4810 C 0 0 0 0 0 0 1.7570 0.3169 2.1783 C 0 0 0 0 0 0 2.0556 -1.0397 2.4451 C 0 0 0 0 0 0 1.0759 -1.8904 3.0130 C 0 0 0 0 0 0 -0.1916 -1.3654 3.3083 C 0 0 0 0 0 0 -0.5104 -0.0185 3.0316 C 0 0 0 0 0 0 -1.8517 0.5563 3.3918 C 0 0 0 0 0 0 -1.8926 1.5805 4.0716 O 0 0 0 0 0 0 -2.9643 -0.0539 2.9246 N 0 0 0 0 0 0 -3.0311 -1.1510 1.9413 C 0 0 0 0 0 0 -4.5013 -1.2774 1.6516 C 0 0 0 0 0 0 -5.2090 -0.4084 2.3649 C 0 0 0 0 0 0 -4.3176 0.4359 3.2326 C 0 0 0 0 0 0 1.3422 -3.1778 3.2702 N 0 0 0 0 0 0 2.5527 -3.6256 2.9712 C 0 0 0 0 0 0 3.5480 -2.9199 2.4439 N 0 0 0 0 0 0 3.3071 -1.6295 2.1865 C 0 0 0 0 0 0 4.3293 -0.9219 1.6598 N 0 0 0 0 0 0 5.7090 -1.3812 1.5686 C 0 0 0 0 0 0 6.6276 -0.4445 0.7982 C 0 0 0 0 0 0 7.7637 0.0981 1.4387 C 0 0 0 0 0 0 8.6482 0.9484 0.7354 C 0 0 0 0 0 0 8.3886 1.2541 -0.6195 C 0 0 0 0 0 0 7.2572 0.7129 -1.2616 C 0 0 0 0 0 0 6.3782 -0.1324 -0.5591 C 0 0 0 0 0 0 5.2857 -0.6306 -1.2023 O 0 0 0 0 0 0 9.8258 1.5036 1.4019 C 0 0 0 0 0 0 10.1367 2.7920 1.2594 N 0 0 0 0 0 0 0.2448 1.8645 2.2992 H 0 0 0 0 0 0 2.4881 0.9833 1.7491 H 0 0 0 0 0 0 -0.9170 -2.0129 3.7766 H 0 0 0 0 0 0 -2.4786 -0.9089 1.0322 H 0 0 0 0 0 0 -2.6631 -2.0921 2.3484 H 0 0 0 0 0 0 -4.9026 -1.9975 0.9522 H 0 0 0 0 0 0 -6.2842 -0.2972 2.3456 H 0 0 0 0 0 0 -4.5549 0.2962 4.2883 H 0 0 0 0 0 0 -4.4263 1.4924 2.9815 H 0 0 0 0 0 0 2.7514 -4.6665 3.1804 H 0 0 0 0 0 0 4.1745 0.0735 1.6308 H 0 0 0 0 0 0 6.0893 -1.5393 2.5790 H 0 0 0 0 0 0 5.7314 -2.3577 1.0803 H 0 0 0 0 0 0 7.9462 -0.1375 2.4783 H 0 0 0 0 0 0 9.0580 1.8885 -1.1843 H 0 0 0 0 0 0 7.0583 0.9405 -2.3005 H 0 0 0 0 0 0 4.7095 -1.1163 -0.6232 H 0 0 0 0 0 0 11.4125 1.0647 2.6555 H 0 0 0 0 0 0 9.5067 3.3834 0.7323 H 0 0 0 0 0 0 10.9491 3.2198 1.6778 H 0 0 0 0 0 0 10.6011 0.7275 2.1594 N 0 3 0 0 0 0 10.4023 -0.2643 2.1939 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 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 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 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 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 49 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987397 > -75.911 > 8.98334e-05 > 1 > ZINC03987397-605 $$$$ ZINC03987402 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.1168 0.9036 -1.5928 C 0 0 0 0 0 0 4.7883 -0.4602 -1.8111 O 0 0 0 0 0 0 3.4634 -0.8434 -1.8159 C 0 0 0 0 0 0 2.3945 0.0862 -1.7315 C 0 0 0 0 0 0 1.0498 -0.3501 -1.7906 C 0 0 0 0 0 0 0.7746 -1.7292 -1.9284 C 0 0 0 0 0 0 -0.5550 -2.1640 -1.9779 C 0 0 0 0 0 0 -1.5745 -1.2082 -1.8838 C 0 0 0 0 0 0 -1.3294 0.1102 -1.7603 N 0 0 0 0 0 0 -0.0535 0.5310 -1.7250 C 0 0 0 0 0 0 0.1197 1.8670 -1.6221 N 0 0 0 0 0 0 -0.9425 2.8610 -1.7212 C 0 0 0 0 0 0 -0.4959 4.2890 -1.4422 C 0 0 0 0 0 0 -0.7667 5.2978 -2.3931 C 0 0 0 0 0 0 -0.4018 6.6406 -2.1413 C 0 0 0 0 0 0 0.2437 6.9697 -0.9281 C 0 0 0 0 0 0 0.5168 5.9655 0.0220 C 0 0 0 0 0 0 0.1472 4.6309 -0.2291 C 0 0 0 0 0 0 0.4266 3.6802 0.7055 O 0 0 0 0 0 0 -0.6981 7.6829 -3.1236 C 0 0 0 0 0 0 -1.2219 8.8454 -2.7348 N 0 0 0 0 0 0 1.8237 -2.6545 -2.0121 C 0 0 0 0 0 0 3.1655 -2.2266 -1.9411 C 0 0 0 0 0 0 4.2439 -3.2689 -2.0673 C 0 0 0 0 0 0 4.2599 -3.9889 -3.0660 O 0 0 0 0 0 0 5.1212 -3.4158 -1.0486 N 0 0 0 0 0 0 5.0419 -2.7896 0.2735 C 0 0 0 0 0 0 5.9358 -3.6345 1.1826 C 0 0 0 0 0 0 6.9703 -4.2227 0.2323 C 0 0 0 0 0 0 6.2085 -4.3930 -1.0836 C 0 0 0 0 0 0 4.7449 1.5370 -2.3990 H 0 0 0 0 0 0 4.7286 1.2606 -0.6380 H 0 0 0 0 0 0 6.2014 1.0095 -1.5663 H 0 0 0 0 0 0 2.6000 1.1363 -1.6277 H 0 0 0 0 0 0 -0.8005 -3.2105 -2.0821 H 0 0 0 0 0 0 -2.6129 -1.5053 -1.9129 H 0 0 0 0 0 0 1.0579 2.1796 -1.8154 H 0 0 0 0 0 0 -1.3902 2.7919 -2.7139 H 0 0 0 0 0 0 -1.7349 2.6100 -1.0130 H 0 0 0 0 0 0 -1.2802 5.0356 -3.3081 H 0 0 0 0 0 0 0.5451 7.9866 -0.7171 H 0 0 0 0 0 0 1.0125 6.2136 0.9510 H 0 0 0 0 0 0 0.1769 2.8090 0.4158 H 0 0 0 0 0 0 -0.6568 8.1603 -5.1361 H 0 0 0 0 0 0 -1.4710 8.9575 -1.7600 H 0 0 0 0 0 0 -1.4272 9.6052 -3.3661 H 0 0 0 0 0 0 1.6179 -3.7075 -2.1402 H 0 0 0 0 0 0 5.4296 -1.7727 0.2170 H 0 0 0 0 0 0 4.0199 -2.7447 0.6531 H 0 0 0 0 0 0 5.3507 -4.4394 1.6304 H 0 0 0 0 0 0 6.3837 -3.0579 1.9929 H 0 0 0 0 0 0 7.3992 -5.1572 0.5966 H 0 0 0 0 0 0 7.7878 -3.5134 0.0940 H 0 0 0 0 0 0 5.7840 -5.3960 -1.1560 H 0 0 0 0 0 0 6.8561 -4.2418 -1.9490 H 0 0 0 0 0 0 -0.4497 7.4824 -4.4180 N 0 3 0 0 0 0 0.0113 6.6249 -4.6936 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 3 23 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 2 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 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 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 20 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 19 43 1 0 0 0 20 21 1 0 0 0 20 56 2 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 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 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 54 1 0 0 0 30 55 1 0 0 0 44 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03987402 > -33.4285 > 9.05237e-05 > 1 > ZINC03987402-606 $$$$ ZINC03987406 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8249 6.6766 -1.2997 C 0 0 0 0 0 0 1.6883 5.2719 -1.8700 C 0 0 0 0 0 0 0.4559 4.6015 -1.7260 C 0 0 0 0 0 0 0.2921 3.2935 -2.2342 C 0 0 0 0 0 0 1.3648 2.6411 -2.8846 C 0 0 0 0 0 0 2.5843 3.3170 -3.0232 C 0 0 0 0 0 0 2.7666 4.6284 -2.5348 C 0 0 0 0 0 0 4.1176 5.2820 -2.6744 C 0 0 0 0 0 0 4.7229 5.6428 -1.6662 O 0 0 0 0 0 0 4.6143 5.4498 -3.9208 N 0 0 0 0 0 0 3.9132 5.2121 -5.1848 C 0 0 0 0 0 0 4.7255 5.9476 -6.2520 C 0 0 0 0 0 0 6.1388 5.9714 -5.6852 C 0 0 0 0 0 0 5.9296 6.0381 -4.1710 C 0 0 0 0 0 0 1.2308 1.3984 -3.3665 N 0 0 0 0 0 0 0.0614 0.7989 -3.1995 C 0 0 0 0 0 0 -1.0110 1.3123 -2.6056 N 0 0 0 0 0 0 -0.9017 2.5561 -2.1253 C 0 0 0 0 0 0 -1.9954 3.0600 -1.5142 N 0 0 0 0 0 0 -3.3149 2.4416 -1.4966 C 0 0 0 0 0 0 -4.3017 3.0988 -0.5425 C 0 0 0 0 0 0 -5.5271 3.5940 -1.0414 C 0 0 0 0 0 0 -6.4751 4.1784 -0.1696 C 0 0 0 0 0 0 -6.1886 4.2666 1.2111 C 0 0 0 0 0 0 -4.9683 3.7717 1.7122 C 0 0 0 0 0 0 -4.0273 3.1892 0.8429 C 0 0 0 0 0 0 -2.8535 2.7270 1.3567 O 0 0 0 0 0 0 -7.7459 4.6819 -0.6897 C 0 0 0 0 0 0 -8.2102 5.8699 -0.3023 N 0 0 0 0 0 0 2.5172 6.6775 -0.4564 H 0 0 0 0 0 0 2.2038 7.3680 -2.0533 H 0 0 0 0 0 0 0.8702 7.0655 -0.9460 H 0 0 0 0 0 0 -0.3514 5.0982 -1.2122 H 0 0 0 0 0 0 3.4038 2.7978 -3.4967 H 0 0 0 0 0 0 3.9033 4.1421 -5.3954 H 0 0 0 0 0 0 2.8805 5.5641 -5.1600 H 0 0 0 0 0 0 4.3566 6.9690 -6.3579 H 0 0 0 0 0 0 4.6699 5.4707 -7.2315 H 0 0 0 0 0 0 6.7359 6.8008 -6.0666 H 0 0 0 0 0 0 6.6543 5.0451 -5.9442 H 0 0 0 0 0 0 5.9272 7.0739 -3.8268 H 0 0 0 0 0 0 6.7173 5.5096 -3.6310 H 0 0 0 0 0 0 -0.0308 -0.2045 -3.5887 H 0 0 0 0 0 0 -1.9423 4.0426 -1.2962 H 0 0 0 0 0 0 -3.7108 2.4429 -2.5132 H 0 0 0 0 0 0 -3.2177 1.3923 -1.2105 H 0 0 0 0 0 0 -5.7309 3.5270 -2.1013 H 0 0 0 0 0 0 -6.9031 4.6941 1.9013 H 0 0 0 0 0 0 -4.7484 3.8310 2.7699 H 0 0 0 0 0 0 -2.2521 2.4245 0.6856 H 0 0 0 0 0 0 -9.3274 4.2662 -1.9578 H 0 0 0 0 0 0 -7.6351 6.4345 0.3101 H 0 0 0 0 0 0 -9.0915 6.2525 -0.6103 H 0 0 0 0 0 0 -8.4543 3.9582 -1.5567 N 0 3 0 0 0 0 -8.1341 3.0239 -1.7780 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 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 34 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 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 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 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 28 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 50 1 0 0 0 28 29 1 0 0 0 28 54 2 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03987406 > -75.8736 > 9.01705e-05 > 1 > ZINC03987406-607 $$$$ ZINC03987407 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.0082 3.2490 2.0841 C 0 0 0 0 0 0 -2.7069 2.2730 3.0170 C 0 0 0 0 0 0 -3.2103 2.7386 4.2510 C 0 0 0 0 0 0 -3.8350 1.8461 5.1548 C 0 0 0 0 0 0 -3.9387 0.4765 4.8157 C 0 0 0 0 0 0 -4.5404 -0.4108 5.7183 C 0 0 0 0 0 0 -5.0168 0.0947 6.9350 C 0 0 0 0 0 0 -4.9292 1.3959 7.2702 N 0 0 0 0 0 0 -4.3593 2.2510 6.4043 C 0 0 0 0 0 0 -4.3026 3.5405 6.8028 N 0 0 0 0 0 0 -4.9795 4.0954 7.9689 C 0 0 0 0 0 0 -4.5459 5.5083 8.3329 C 0 0 0 0 0 0 -5.5198 6.5233 8.4622 C 0 0 0 0 0 0 -5.1461 7.8353 8.8353 C 0 0 0 0 0 0 -3.7854 8.1282 9.0787 C 0 0 0 0 0 0 -2.8118 7.1174 8.9535 C 0 0 0 0 0 0 -3.1869 5.8124 8.5837 C 0 0 0 0 0 0 -2.2242 4.8566 8.4635 O 0 0 0 0 0 0 -6.1595 8.8802 8.9764 C 0 0 0 0 0 0 -5.9558 10.0919 8.4593 N 0 0 0 0 0 0 -3.4422 0.0096 3.5849 C 0 0 0 0 0 0 -2.8403 0.9033 2.6749 C 0 0 0 0 0 0 -2.3338 0.3953 1.4467 N 0 0 0 0 0 0 -0.9800 -0.1999 1.5088 C 0 0 0 0 0 0 0.0735 0.5193 0.6362 C 0 0 0 0 0 0 0.9382 -0.5919 0.0386 C 0 0 0 0 0 0 -0.0122 -1.7769 -0.1104 C 0 0 0 0 0 0 -0.9306 -1.6935 1.1114 C 0 0 0 0 0 0 -3.0927 0.4220 0.3159 C 0 0 0 0 0 0 -2.6919 0.0278 -0.7771 O 0 0 0 0 0 0 -4.5240 0.9612 0.3889 C 0 0 0 0 0 0 -2.4796 3.2588 1.1015 H 0 0 0 0 0 0 -2.0304 4.2669 2.4728 H 0 0 0 0 0 0 -0.9637 2.9647 1.9560 H 0 0 0 0 0 0 -3.0945 3.7808 4.4988 H 0 0 0 0 0 0 -4.6352 -1.4634 5.4964 H 0 0 0 0 0 0 -5.4825 -0.5589 7.6585 H 0 0 0 0 0 0 -4.0469 4.1872 6.0731 H 0 0 0 0 0 0 -6.0556 4.0617 7.7926 H 0 0 0 0 0 0 -4.7928 3.4565 8.8346 H 0 0 0 0 0 0 -6.5568 6.2871 8.2666 H 0 0 0 0 0 0 -3.4754 9.1191 9.3813 H 0 0 0 0 0 0 -1.7699 7.3356 9.1466 H 0 0 0 0 0 0 -2.5753 4.0360 8.1333 H 0 0 0 0 0 0 -8.0359 9.3120 9.7348 H 0 0 0 0 0 0 -5.1142 10.2490 7.9194 H 0 0 0 0 0 0 -6.6103 10.8544 8.5491 H 0 0 0 0 0 0 -3.5187 -1.0371 3.3314 H 0 0 0 0 0 0 -0.6297 -0.1422 2.5414 H 0 0 0 0 0 0 -0.3915 1.0775 -0.1769 H 0 0 0 0 0 0 0.6688 1.2308 1.2090 H 0 0 0 0 0 0 1.7405 -0.8500 0.7312 H 0 0 0 0 0 0 1.3967 -0.3028 -0.9079 H 0 0 0 0 0 0 0.5110 -2.7312 -0.1797 H 0 0 0 0 0 0 -0.6014 -1.6588 -1.0214 H 0 0 0 0 0 0 -0.4984 -2.2724 1.9288 H 0 0 0 0 0 0 -1.9105 -2.1258 0.9044 H 0 0 0 0 0 0 -4.5347 2.0097 0.6832 H 0 0 0 0 0 0 -5.1167 0.3862 1.0999 H 0 0 0 0 0 0 -5.0055 0.8828 -0.5862 H 0 0 0 0 0 0 -7.2981 8.6327 9.6241 N 0 3 0 0 0 0 -7.4052 7.7368 10.0829 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 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 2 0 0 0 6 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 9 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 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 19 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 44 1 0 0 0 19 20 1 0 0 0 19 61 2 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 22 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 28 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 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 45 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03987407 > -17.9165 > 7.65414e-05 > 1 > ZINC03987407-608 $$$$ ZINC03989511 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.8362 0.7157 8.2579 C 0 0 0 0 0 0 0.5520 0.4455 8.1281 O 0 0 0 0 0 0 1.1294 0.5420 6.8763 C 0 0 0 0 0 0 0.4226 0.9107 5.7033 C 0 0 0 0 0 0 1.0814 1.0082 4.4583 C 0 0 0 0 0 0 2.4629 0.7187 4.3880 C 0 0 0 0 0 0 3.1709 0.3490 5.5440 C 0 0 0 0 0 0 2.5072 0.2460 6.7882 C 0 0 0 0 0 0 3.1467 -0.1168 8.0036 N 0 0 0 0 0 0 4.3090 -0.7622 8.1922 C 0 0 0 0 0 0 5.0473 -1.1178 7.2801 O 0 0 0 0 0 0 4.5631 -0.9437 9.4965 N 0 0 0 0 0 0 5.6288 -1.6597 10.0989 C 0 0 0 0 0 0 5.8000 -1.4405 11.4888 C 0 0 0 0 0 0 6.7557 -2.0578 12.2188 N 0 0 0 0 0 0 7.5601 -2.9139 11.5492 C 0 0 0 0 0 0 7.4021 -3.1518 10.1673 C 0 0 0 0 0 0 6.4383 -2.5336 9.4478 N 0 0 0 0 0 0 0.3010 1.3480 3.3167 N 0 0 0 0 0 0 0.7144 1.9110 2.1670 C 0 0 0 0 0 0 1.8591 2.2981 1.9538 O 0 0 0 0 0 0 -0.3367 2.0988 1.0667 C 0 0 0 0 0 0 0.2966 2.6222 -0.2439 C 0 0 0 0 0 0 -0.1125 3.2247 -2.6244 C 0 0 0 0 0 0 0.3590 4.6840 -2.6048 C 0 0 0 0 0 0 0.3817 5.1087 -4.0783 C 0 0 0 0 0 0 -0.5428 4.1349 -4.8263 C 0 0 0 0 0 0 -1.1347 3.2033 -3.7636 C 0 0 0 0 0 0 -1.1309 0.5903 9.2999 H 0 0 0 0 0 0 -1.0718 1.7414 7.9712 H 0 0 0 0 0 0 -1.4345 0.0250 7.6622 H 0 0 0 0 0 0 -0.6320 1.1305 5.7490 H 0 0 0 0 0 0 3.0079 0.7624 3.4569 H 0 0 0 0 0 0 4.2276 0.1478 5.4482 H 0 0 0 0 0 0 2.5708 0.0533 8.8112 H 0 0 0 0 0 0 3.9301 -0.5141 10.1464 H 0 0 0 0 0 0 5.1610 -0.7572 12.0292 H 0 0 0 0 0 0 8.3314 -3.4137 12.1169 H 0 0 0 0 0 0 8.0465 -3.8397 9.6402 H 0 0 0 0 0 0 -0.6859 1.1675 3.4103 H 0 0 0 0 0 0 -1.0932 2.7945 1.4322 H 0 0 0 0 0 0 -0.8269 1.1390 0.8971 H 0 0 0 0 0 0 1.0872 1.9411 -0.5676 H 0 0 0 0 0 0 0.7749 3.5862 -0.0575 H 0 0 0 0 0 0 0.7252 2.5792 -2.8998 H 0 0 0 0 0 0 -0.3507 5.3149 -2.0665 H 0 0 0 0 0 0 1.3353 4.8113 -2.1333 H 0 0 0 0 0 0 1.3940 5.0420 -4.4817 H 0 0 0 0 0 0 0.0612 6.1453 -4.1982 H 0 0 0 0 0 0 0.0381 3.5614 -5.5514 H 0 0 0 0 0 0 -1.3213 4.6571 -5.3857 H 0 0 0 0 0 0 -1.3172 2.2015 -4.1569 H 0 0 0 0 0 0 -2.0933 3.6092 -3.4348 H 0 0 0 0 0 0 -0.6906 2.7705 -1.3393 N 0 3 0 0 0 0 -1.4064 3.4278 -1.0632 H 0 0 0 0 0 0 -1.1212 1.8710 -1.5026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 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 19 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 54 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 54 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 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03989511 > 46.6024 > 0.000125999 > 1 > ZINC03989511-609 $$$$ ZINC03990227 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.1439 -1.0961 -2.8888 C 0 0 0 0 0 0 2.1594 -1.3222 -1.7942 C 0 0 0 0 0 0 1.8761 -2.3883 -0.9891 C 0 0 0 0 0 0 0.8093 -1.9747 -0.1445 C 0 0 0 0 0 0 0.5164 -0.6818 -0.4824 C 0 0 0 0 0 0 1.3394 -0.2760 -1.4962 O 0 0 0 0 0 0 -0.4954 0.2256 0.0629 C 0 0 0 0 0 0 -1.3941 -0.2114 0.7802 O 0 0 0 0 0 0 -0.3613 1.6725 -0.2249 C 0 0 0 0 0 0 -1.3633 2.5215 -0.4824 C 0 0 0 0 0 0 -0.8298 3.8526 -0.6097 C 0 0 0 0 0 0 -1.4496 4.8879 -0.8402 O 0 0 0 0 0 0 0.5038 3.7733 -0.4319 N 0 0 0 0 0 0 0.9627 2.4012 -0.1877 C 0 0 1 0 0 0 1.5776 2.0989 -1.0354 H 0 0 0 0 0 0 1.7389 2.2214 1.1129 C 0 0 0 0 0 0 1.3051 2.8296 2.3109 C 0 0 0 0 0 0 2.0345 2.6561 3.5027 C 0 0 0 0 0 0 3.2099 1.8652 3.5166 C 0 0 0 0 0 0 3.6261 1.2485 2.3207 C 0 0 0 0 0 0 2.9000 1.4220 1.1276 C 0 0 0 0 0 0 3.9841 1.6459 4.6339 O 0 0 0 0 0 0 3.6531 2.3552 5.8278 C 0 0 0 0 0 0 4.6912 2.0466 6.9077 C 0 0 0 0 0 0 4.7866 2.7460 7.9078 O 0 0 0 0 0 0 5.4812 0.9957 6.7212 N 0 0 0 0 0 0 1.4127 4.9227 -0.3908 C 0 0 0 0 0 0 1.5362 5.6264 -1.7616 C 0 0 0 0 0 0 3.8078 6.6035 -1.4800 C 0 0 0 0 0 0 2.1429 7.7314 -2.8894 C 0 0 0 0 0 0 -2.6749 2.2610 -0.5851 O 0 0 0 0 0 0 3.8700 -0.3342 -2.6065 H 0 0 0 0 0 0 3.6885 -2.0129 -3.1163 H 0 0 0 0 0 0 2.6416 -0.7706 -3.7998 H 0 0 0 0 0 0 2.3672 -3.3512 -1.0085 H 0 0 0 0 0 0 0.3067 -2.5488 0.6217 H 0 0 0 0 0 0 0.4026 3.4235 2.3337 H 0 0 0 0 0 0 1.6635 3.1316 4.3984 H 0 0 0 0 0 0 4.5120 0.6297 2.3222 H 0 0 0 0 0 0 3.2378 0.9234 0.2297 H 0 0 0 0 0 0 3.6458 3.4320 5.6508 H 0 0 0 0 0 0 2.6707 2.0563 6.1963 H 0 0 0 0 0 0 5.3705 0.4591 5.8745 H 0 0 0 0 0 0 6.1657 0.7678 7.4238 H 0 0 0 0 0 0 1.0401 5.6182 0.3638 H 0 0 0 0 0 0 2.3879 4.5829 -0.0423 H 0 0 0 0 0 0 1.9413 4.9388 -2.5067 H 0 0 0 0 0 0 0.5400 5.9003 -2.1134 H 0 0 0 0 0 0 4.2316 5.9916 -2.2784 H 0 0 0 0 0 0 4.3694 7.5387 -1.4436 H 0 0 0 0 0 0 3.9855 6.0941 -0.5326 H 0 0 0 0 0 0 1.0896 7.9993 -2.9912 H 0 0 0 0 0 0 2.7044 8.6632 -2.8021 H 0 0 0 0 0 0 2.4550 7.2353 -3.8104 H 0 0 0 0 0 0 -3.1182 3.0923 -0.6978 H 0 0 0 0 0 0 2.3632 6.8625 -1.7068 N 0 3 0 0 0 0 2.0301 7.3953 -0.9128 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 35 1 0 0 0 4 5 2 0 0 0 4 36 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 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990227 > 14_S_13_9_16_15 > 32.451 > 8.96251e-05 > 1 > 14_S_13_9_16_15 > 14_S_13_9_16_15 > ZINC03990227-610 $$$$ ZINC03990227 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8610 1.7623 -4.4162 C 0 0 0 0 0 0 0.9030 0.5506 -3.5511 C 0 0 0 0 0 0 1.0425 -0.7816 -3.8145 C 0 0 0 0 0 0 0.9555 -1.4449 -2.5603 C 0 0 0 0 0 0 0.7675 -0.4773 -1.6122 C 0 0 0 0 0 0 0.7641 0.7537 -2.2106 O 0 0 0 0 0 0 0.5901 -0.6147 -0.1605 C 0 0 0 0 0 0 0.6773 -1.7163 0.3771 O 0 0 0 0 0 0 0.3799 0.6146 0.7353 C 0 0 2 0 0 0 -0.8374 1.4002 0.2788 C 0 0 0 0 0 0 -0.3714 2.7797 -0.1757 C 0 0 0 0 0 0 -1.0574 3.6690 -0.6796 O 0 0 0 0 0 0 0.9525 2.8403 0.0298 N 0 0 0 0 0 0 1.5285 1.6482 0.6615 C 0 0 1 0 0 0 2.3310 1.2908 0.0124 H 0 0 0 0 0 0 2.1254 1.9132 2.0403 C 0 0 0 0 0 0 1.5757 2.8776 2.9152 C 0 0 0 0 0 0 2.1481 3.0996 4.1825 C 0 0 0 0 0 0 3.2783 2.3555 4.6012 C 0 0 0 0 0 0 3.8084 1.3832 3.7315 C 0 0 0 0 0 0 3.2391 1.1597 2.4638 C 0 0 0 0 0 0 3.9022 2.5109 5.8187 O 0 0 0 0 0 0 3.4560 3.5661 6.6708 C 0 0 0 0 0 0 4.3404 3.6250 7.9174 C 0 0 0 0 0 0 4.3071 4.5924 8.6667 O 0 0 0 0 0 0 5.1409 2.5929 8.1562 N 0 0 0 0 0 0 1.7732 4.0176 -0.2708 C 0 0 0 0 0 0 1.9061 4.2616 -1.7914 C 0 0 0 0 0 0 4.0718 5.4871 -1.7919 C 0 0 0 0 0 0 2.3895 5.9485 -3.5204 C 0 0 0 0 0 0 -1.9986 0.9940 0.2918 O 0 0 0 0 0 0 0.1738 2.5061 -4.0127 H 0 0 0 0 0 0 1.8502 2.2090 -4.5079 H 0 0 0 0 0 0 0.5162 1.5042 -5.4183 H 0 0 0 0 0 0 1.1706 -1.2313 -4.7898 H 0 0 0 0 0 0 1.0047 -2.5083 -2.3671 H 0 0 0 0 0 0 0.7053 3.4542 2.6379 H 0 0 0 0 0 0 1.6941 3.8421 4.8219 H 0 0 0 0 0 0 4.6621 0.7992 4.0452 H 0 0 0 0 0 0 3.6664 0.3981 1.8263 H 0 0 0 0 0 0 3.5133 4.5286 6.1599 H 0 0 0 0 0 0 2.4248 3.3997 6.9855 H 0 0 0 0 0 0 5.1391 1.8249 7.5025 H 0 0 0 0 0 0 5.7256 2.6072 8.9759 H 0 0 0 0 0 0 1.3177 4.8824 0.2162 H 0 0 0 0 0 0 2.7532 3.8865 0.1887 H 0 0 0 0 0 0 2.4030 3.4143 -2.2683 H 0 0 0 0 0 0 0.9090 4.3144 -2.2324 H 0 0 0 0 0 0 4.5840 4.6982 -2.3458 H 0 0 0 0 0 0 4.5510 6.4351 -2.0429 H 0 0 0 0 0 0 4.2441 5.3203 -0.7283 H 0 0 0 0 0 0 1.3237 6.0706 -3.7225 H 0 0 0 0 0 0 2.8671 6.9084 -3.7248 H 0 0 0 0 0 0 2.7854 5.2178 -4.2282 H 0 0 0 0 0 0 0.2138 0.2802 1.7597 H 0 0 0 0 0 0 2.6236 5.5235 -2.1181 N 0 3 0 0 0 0 2.2086 6.2469 -1.5435 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 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 55 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990227 > 9_R_10_7_14_55 > 14_R_13_16_9_15 > 12.5123 > 0.000111747 > 1 > 9_R_10_7_14_55 > 14_R_13_16_9_15 > 9_R_10_7_14_55 > 14_R_13_16_9_15 > ZINC03990227-611 $$$$ ZINC03990227 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.7486 -1.3426 -1.4873 C 0 0 0 0 0 0 2.3699 -1.4887 -0.9421 C 0 0 0 0 0 0 1.6782 -2.5370 -0.4069 C 0 0 0 0 0 0 0.3928 -2.0318 -0.0701 C 0 0 0 0 0 0 0.3850 -0.7089 -0.4176 C 0 0 0 0 0 0 1.5926 -0.3698 -0.9548 O 0 0 0 0 0 0 -0.6180 0.3106 -0.3190 C 0 0 0 0 0 0 -1.8547 -0.2203 -0.3193 O 0 0 0 0 0 0 -0.4290 1.6537 -0.3050 C 0 0 0 0 0 0 -1.5049 2.6442 -0.3127 C 0 0 0 0 0 0 -0.8559 4.0213 -0.4168 C 0 0 0 0 0 0 -1.4293 5.1106 -0.4580 O 0 0 0 0 0 0 0.4717 3.8315 -0.4777 N 0 0 0 0 0 0 0.8824 2.4304 -0.3298 C 0 0 1 0 0 0 1.4415 2.1406 -1.2207 H 0 0 0 0 0 0 1.7344 2.2279 0.9218 C 0 0 0 0 0 0 1.2408 2.5681 2.2007 C 0 0 0 0 0 0 2.0444 2.3987 3.3444 C 0 0 0 0 0 0 3.3593 1.8847 3.2288 C 0 0 0 0 0 0 3.8426 1.5418 1.9514 C 0 0 0 0 0 0 3.0425 1.7144 0.8066 C 0 0 0 0 0 0 4.2124 1.6893 4.2918 O 0 0 0 0 0 0 3.7953 2.1475 5.5780 C 0 0 0 0 0 0 4.9215 1.9220 6.5880 C 0 0 0 0 0 0 4.9229 2.4962 7.6690 O 0 0 0 0 0 0 5.8932 1.0823 6.2508 N 0 0 0 0 0 0 1.4526 4.9241 -0.4910 C 0 0 0 0 0 0 1.3840 5.7749 -1.7818 C 0 0 0 0 0 0 3.7204 6.6346 -1.7815 C 0 0 0 0 0 0 1.9126 7.9665 -2.7760 C 0 0 0 0 0 0 -2.7174 2.4287 -0.2645 O 0 0 0 0 0 0 3.7630 -0.6584 -2.3354 H 0 0 0 0 0 0 4.4257 -0.9584 -0.7246 H 0 0 0 0 0 0 4.1343 -2.3045 -1.8260 H 0 0 0 0 0 0 2.0471 -3.5443 -0.2747 H 0 0 0 0 0 0 -0.4339 -2.5680 0.3735 H 0 0 0 0 0 0 0.2397 2.9551 2.3243 H 0 0 0 0 0 0 1.6238 2.6632 4.3032 H 0 0 0 0 0 0 4.8395 1.1372 1.8522 H 0 0 0 0 0 0 3.4390 1.4330 -0.1580 H 0 0 0 0 0 0 3.5583 3.2124 5.5531 H 0 0 0 0 0 0 2.9130 1.6024 5.9164 H 0 0 0 0 0 0 5.8524 0.6431 5.3440 H 0 0 0 0 0 0 6.6393 0.9111 6.9052 H 0 0 0 0 0 0 1.2713 5.5476 0.3869 H 0 0 0 0 0 0 2.4494 4.5009 -0.3662 H 0 0 0 0 0 0 1.6216 5.1620 -2.6536 H 0 0 0 0 0 0 0.3616 6.1258 -1.9304 H 0 0 0 0 0 0 3.9781 6.0970 -2.6959 H 0 0 0 0 0 0 4.3287 7.5402 -1.7450 H 0 0 0 0 0 0 4.0203 6.0210 -0.9316 H 0 0 0 0 0 0 0.8722 8.2812 -2.6746 H 0 0 0 0 0 0 2.5290 8.8630 -2.6889 H 0 0 0 0 0 0 2.0459 7.5626 -3.7814 H 0 0 0 0 0 0 -2.4900 0.4864 -0.2714 H 0 0 0 0 0 0 2.2739 6.9671 -1.7401 N 0 3 0 0 0 0 2.0999 7.4228 -0.8527 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 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 55 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990227 > 14_S_13_9_16_15 > 32.9007 > 0.000115378 > 1 > 14_S_13_9_16_15 > 14_S_13_9_16_15 > ZINC03990227-612 $$$$ ZINC03990230 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.2293 7.3213 -2.8438 C 0 0 0 0 0 0 -1.1211 6.8400 -1.7521 C 0 0 0 0 0 0 -2.0289 7.4559 -0.9388 C 0 0 0 0 0 0 -2.5667 6.4385 -0.1032 C 0 0 0 0 0 0 -1.9471 5.2705 -0.4543 C 0 0 0 0 0 0 -1.0608 5.5092 -1.4678 O 0 0 0 0 0 0 -2.1220 3.9175 0.0779 C 0 0 0 0 0 0 -3.0877 3.6560 0.7937 O 0 0 0 0 0 0 -1.0773 2.9103 -0.2205 C 0 0 0 0 0 0 -1.2837 1.6148 -0.4854 C 0 0 0 0 0 0 -0.0114 0.9547 -0.6206 C 0 0 0 0 0 0 0.1934 -0.2338 -0.8548 O 0 0 0 0 0 0 0.9480 1.8845 -0.4428 N 0 0 0 0 0 0 0.4017 3.2216 -0.1859 C 0 0 2 0 0 0 0.6679 3.8590 -1.0290 H 0 0 0 0 0 0 0.8773 3.8519 1.1189 C 0 0 0 0 0 0 0.9436 3.0982 2.3110 C 0 0 0 0 0 0 1.3863 3.6946 3.5072 C 0 0 0 0 0 0 1.7661 5.0593 3.5316 C 0 0 0 0 0 0 1.6810 5.8079 2.3417 C 0 0 0 0 0 0 1.2407 5.2138 1.1442 C 0 0 0 0 0 0 2.2129 5.7201 4.6540 O 0 0 0 0 0 0 2.4196 4.9570 5.8427 C 0 0 0 0 0 0 3.0077 5.8575 6.9302 C 0 0 0 0 0 0 3.5260 5.3798 7.9310 O 0 0 0 0 0 0 2.9346 7.1709 6.7494 N 0 0 0 0 0 0 2.3865 1.6066 -0.4045 C 0 0 0 0 0 0 2.9279 1.1164 -1.7669 C 0 0 0 0 0 0 4.6876 -0.4561 -1.0010 C 0 0 0 0 0 0 4.9833 0.7979 -3.0880 C 0 0 0 0 0 0 -2.4479 0.9570 -0.5879 O 0 0 0 0 0 0 -0.4008 6.7571 -3.7605 H 0 0 0 0 0 0 -0.4134 8.3741 -3.0595 H 0 0 0 0 0 0 0.8185 7.2128 -2.5651 H 0 0 0 0 0 0 -2.2839 8.5065 -0.9469 H 0 0 0 0 0 0 -3.3203 6.5387 0.6658 H 0 0 0 0 0 0 0.6431 2.0604 2.3259 H 0 0 0 0 0 0 1.4139 3.0850 4.3980 H 0 0 0 0 0 0 1.9527 6.8538 2.3512 H 0 0 0 0 0 0 1.1728 5.8194 0.2512 H 0 0 0 0 0 0 1.4777 4.5442 6.2068 H 0 0 0 0 0 0 3.1132 4.1344 5.6607 H 0 0 0 0 0 0 2.5085 7.5133 5.9018 H 0 0 0 0 0 0 3.3068 7.7834 7.4567 H 0 0 0 0 0 0 2.9215 2.5042 -0.0908 H 0 0 0 0 0 0 2.5466 0.8637 0.3779 H 0 0 0 0 0 0 2.3840 0.2394 -2.1233 H 0 0 0 0 0 0 2.7454 1.9030 -2.5019 H 0 0 0 0 0 0 4.2016 -1.3152 -1.4678 H 0 0 0 0 0 0 5.7619 -0.6480 -0.9877 H 0 0 0 0 0 0 4.3624 -0.4120 0.0386 H 0 0 0 0 0 0 4.8368 1.7575 -3.5868 H 0 0 0 0 0 0 6.0591 0.6205 -3.0397 H 0 0 0 0 0 0 4.5424 0.0208 -3.7155 H 0 0 0 0 0 0 -2.2418 0.0386 -0.7071 H 0 0 0 0 0 0 4.3816 0.8006 -1.7318 N 0 3 0 0 0 0 4.8353 1.5516 -1.2275 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 35 1 0 0 0 4 5 2 0 0 0 4 36 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 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990230 > 14_R_13_9_16_15 > 32.4353 > 0.000140058 > 1 > 14_R_13_9_16_15 > 14_R_13_9_16_15 > ZINC03990230-613 $$$$ ZINC03990230 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.0856 3.6351 -4.3831 C 0 0 0 0 0 0 -0.8327 4.5896 -3.5175 C 0 0 0 0 0 0 -1.5851 5.6979 -3.7804 C 0 0 0 0 0 0 -2.0780 6.1491 -2.5256 C 0 0 0 0 0 0 -1.5970 5.2884 -1.5779 C 0 0 0 0 0 0 -0.8059 4.3457 -2.1769 O 0 0 0 0 0 0 -1.8210 5.2786 -0.1260 C 0 0 0 0 0 0 -2.4662 6.1757 0.4114 O 0 0 0 0 0 0 -1.1871 4.2048 0.7702 C 0 0 1 0 0 0 -1.6057 2.8182 0.3122 C 0 0 0 0 0 0 -0.3571 2.0701 -0.1444 C 0 0 0 0 0 0 -0.3032 0.9488 -0.6499 O 0 0 0 0 0 0 0.6902 2.8819 0.0620 N 0 0 0 0 0 0 0.3576 4.1607 0.6984 C 0 0 2 0 0 0 0.7390 4.9554 0.0535 H 0 0 0 0 0 0 0.9823 4.3377 2.0791 C 0 0 0 0 0 0 1.1833 3.2426 2.9497 C 0 0 0 0 0 0 1.7607 3.4372 4.2192 C 0 0 0 0 0 0 2.1424 4.7333 4.6444 C 0 0 0 0 0 0 1.9217 5.8217 3.7787 C 0 0 0 0 0 0 1.3455 5.6303 2.5089 C 0 0 0 0 0 0 2.7162 5.0123 5.8645 O 0 0 0 0 0 0 3.0515 3.9149 6.7142 C 0 0 0 0 0 0 3.7602 4.4353 7.9659 C 0 0 0 0 0 0 4.3486 3.6705 8.7190 O 0 0 0 0 0 0 3.7131 5.7406 8.2047 N 0 0 0 0 0 0 2.0770 2.5169 -0.2410 C 0 0 0 0 0 0 2.3257 2.4033 -1.7623 C 0 0 0 0 0 0 3.9512 0.5318 -1.8255 C 0 0 0 0 0 0 4.0897 2.3363 -3.4810 C 0 0 0 0 0 0 -2.7533 2.3750 0.3258 O 0 0 0 0 0 0 -0.1308 2.6239 -3.9784 H 0 0 0 0 0 0 -0.5181 3.6088 -5.3842 H 0 0 0 0 0 0 0.9583 3.9309 -4.4777 H 0 0 0 0 0 0 -1.7786 6.1237 -4.7556 H 0 0 0 0 0 0 -2.7262 6.9934 -2.3321 H 0 0 0 0 0 0 0.8915 2.2415 2.6677 H 0 0 0 0 0 0 1.8919 2.5743 4.8552 H 0 0 0 0 0 0 2.1960 6.8175 4.0972 H 0 0 0 0 0 0 1.1817 6.4904 1.8747 H 0 0 0 0 0 0 2.1545 3.3763 7.0231 H 0 0 0 0 0 0 3.7179 3.2178 6.2038 H 0 0 0 0 0 0 3.2245 6.3295 7.5478 H 0 0 0 0 0 0 4.1661 6.1038 9.0275 H 0 0 0 0 0 0 2.7518 3.2541 0.1972 H 0 0 0 0 0 0 2.2823 1.5737 0.2673 H 0 0 0 0 0 0 1.6193 1.7168 -2.2334 H 0 0 0 0 0 0 2.1330 3.3830 -2.2042 H 0 0 0 0 0 0 3.2899 -0.0987 -2.4233 H 0 0 0 0 0 0 4.9798 0.2565 -2.0649 H 0 0 0 0 0 0 3.7930 0.2804 -0.7765 H 0 0 0 0 0 0 4.0007 3.4115 -3.6461 H 0 0 0 0 0 0 5.1256 2.0626 -3.6894 H 0 0 0 0 0 0 3.4549 1.8292 -4.2103 H 0 0 0 0 0 0 -1.5316 4.3520 1.7940 H 0 0 0 0 0 0 3.7111 1.9734 -2.0932 N 0 3 0 0 0 0 4.3361 2.4923 -1.4896 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 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 55 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990230 > 9_S_10_7_14_55 > 14_S_13_16_9_15 > 12.4722 > 9.78656e-05 > 1 > 9_S_10_7_14_55 > 14_S_13_16_9_15 > 9_S_10_7_14_55 > 14_S_13_16_9_15 > ZINC03990230-614 $$$$ ZINC03990230 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.0972 7.9013 -1.4283 C 0 0 0 0 0 0 -1.0500 7.1170 -0.8915 C 0 0 0 0 0 0 -2.2542 7.4653 -0.3506 C 0 0 0 0 0 0 -2.9101 6.2460 -0.0277 C 0 0 0 0 0 0 -2.0630 5.2344 -0.3885 C 0 0 0 0 0 0 -0.9224 5.7609 -0.9210 O 0 0 0 0 0 0 -2.1714 3.8072 -0.3066 C 0 0 0 0 0 0 -3.4590 3.4154 -0.3020 O 0 0 0 0 0 0 -1.1608 2.9025 -0.3102 C 0 0 0 0 0 0 -1.3445 1.4518 -0.3329 C 0 0 0 0 0 0 0.0389 0.8190 -0.4529 C 0 0 0 0 0 0 0.3031 -0.3829 -0.5043 O 0 0 0 0 0 0 0.9302 1.8212 -0.5117 N 0 0 0 0 0 0 0.3421 3.1548 -0.3432 C 0 0 2 0 0 0 0.5761 3.7479 -1.2284 H 0 0 0 0 0 0 0.8728 3.8427 0.9132 C 0 0 0 0 0 0 0.7185 3.2511 2.1866 C 0 0 0 0 0 0 1.2322 3.8839 3.3347 C 0 0 0 0 0 0 1.9111 5.1227 3.2293 C 0 0 0 0 0 0 2.0557 5.7096 1.9575 C 0 0 0 0 0 0 1.5467 5.0767 0.8082 C 0 0 0 0 0 0 2.4458 5.8080 4.2972 O 0 0 0 0 0 0 2.4245 5.1755 5.5770 C 0 0 0 0 0 0 3.1495 6.0592 6.5932 C 0 0 0 0 0 0 3.5192 5.6086 7.6697 O 0 0 0 0 0 0 3.3610 7.3287 6.2665 N 0 0 0 0 0 0 2.3841 1.6198 -0.5342 C 0 0 0 0 0 0 2.8676 0.9021 -1.8172 C 0 0 0 0 0 0 4.7271 -0.4587 -0.9001 C 0 0 0 0 0 0 4.8569 0.4161 -3.1874 C 0 0 0 0 0 0 -2.4098 0.8340 -0.2841 O 0 0 0 0 0 0 0.5457 7.4004 -2.2861 H 0 0 0 0 0 0 -0.2278 8.8910 -1.7502 H 0 0 0 0 0 0 0.8654 8.0308 -0.6661 H 0 0 0 0 0 0 -2.6218 8.4713 -0.2056 H 0 0 0 0 0 0 -3.8870 6.1171 0.4158 H 0 0 0 0 0 0 0.1990 2.3111 2.3026 H 0 0 0 0 0 0 1.0837 3.4009 4.2891 H 0 0 0 0 0 0 2.5609 6.6603 1.8660 H 0 0 0 0 0 0 1.6656 5.5575 -0.1518 H 0 0 0 0 0 0 1.3992 5.0255 5.9182 H 0 0 0 0 0 0 2.9244 4.2062 5.5397 H 0 0 0 0 0 0 3.0476 7.6484 5.3630 H 0 0 0 0 0 0 3.8276 7.9310 6.9251 H 0 0 0 0 0 0 2.8872 2.5831 -0.4376 H 0 0 0 0 0 0 2.6403 1.0505 0.3604 H 0 0 0 0 0 0 2.3443 -0.0426 -1.9760 H 0 0 0 0 0 0 2.6107 1.5338 -2.6700 H 0 0 0 0 0 0 4.2511 -1.4003 -1.1813 H 0 0 0 0 0 0 5.8073 -0.6135 -0.9182 H 0 0 0 0 0 0 4.4565 -0.2437 0.1339 H 0 0 0 0 0 0 4.6458 1.2680 -3.8361 H 0 0 0 0 0 0 5.9398 0.2801 -3.1756 H 0 0 0 0 0 0 4.4118 -0.4717 -3.6410 H 0 0 0 0 0 0 -3.4884 2.4651 -0.2650 H 0 0 0 0 0 0 4.3326 0.6412 -1.8178 N 0 3 0 0 0 0 4.7843 1.4815 -1.4807 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 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 55 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 56 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 56 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03990230 > 14_R_13_9_16_15 > 32.842 > 9.84964e-05 > 1 > 14_R_13_9_16_15 > 14_R_13_9_16_15 > ZINC03990230-615 $$$$ ZINC03992722 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.2110 -0.3157 -11.3842 C 0 0 0 0 0 0 -9.7725 1.0221 -11.5627 O 0 0 0 0 0 0 -9.0756 1.6296 -10.5384 C 0 0 0 0 0 0 -8.7729 0.9909 -9.3104 C 0 0 0 0 0 0 -8.0591 1.6698 -8.3058 C 0 0 0 0 0 0 -7.6434 3.0039 -8.5067 C 0 0 0 0 0 0 -7.9285 3.6348 -9.7350 C 0 0 0 0 0 0 -8.6464 2.9597 -10.7536 C 0 0 0 0 0 0 -8.9606 3.5300 -11.9701 O 0 0 0 0 0 0 -8.5075 4.8483 -12.2371 C 0 0 0 0 0 0 -6.8674 3.7410 -7.4555 C 0 0 0 0 0 0 -6.0284 4.5891 -7.7530 O 0 0 0 0 0 0 -7.1847 3.4473 -6.1934 N 0 0 0 0 0 0 -6.4866 3.9431 -5.0174 C 0 0 0 0 0 0 -5.9593 2.7466 -4.2310 C 0 0 0 0 0 0 -6.6662 1.7461 -4.1112 O 0 0 0 0 0 0 -4.7279 2.8558 -3.7142 N 0 0 0 0 0 0 -4.1370 1.8965 -2.9573 N 0 0 0 0 0 0 -2.8881 1.9834 -2.6400 C 0 0 0 0 0 0 -1.8602 2.9660 -3.0108 C 0 0 0 0 0 0 -1.8765 4.0959 -3.8583 C 0 0 0 0 0 0 -0.6858 4.8437 -4.0015 C 0 0 0 0 0 0 0.4924 4.4655 -3.3151 C 0 0 0 0 0 0 0.5034 3.3273 -2.4809 C 0 0 0 0 0 0 -0.6907 2.5929 -2.3519 C 0 0 0 0 0 0 -0.9224 1.4234 -1.6011 N 0 0 0 0 0 0 -2.1962 1.0183 -1.7467 C 0 0 0 0 0 0 -2.7076 0.0369 -1.2035 O 0 0 0 0 0 0 0.1093 0.6870 -0.8724 C 0 0 0 0 0 0 0.3883 1.3468 0.4733 C 0 0 0 0 0 0 1.3649 2.0673 0.6338 O 0 0 0 0 0 0 -0.4761 1.1192 1.4551 N 0 0 0 0 0 0 -10.7406 -0.6416 -12.2793 H 0 0 0 0 0 0 -9.3702 -0.9942 -11.2340 H 0 0 0 0 0 0 -10.9014 -0.4005 -10.5440 H 0 0 0 0 0 0 -9.0736 -0.0266 -9.1151 H 0 0 0 0 0 0 -7.8266 1.1498 -7.3870 H 0 0 0 0 0 0 -7.5837 4.6486 -9.8718 H 0 0 0 0 0 0 -8.9367 5.5667 -11.5376 H 0 0 0 0 0 0 -7.4191 4.9114 -12.2007 H 0 0 0 0 0 0 -8.8204 5.1386 -13.2399 H 0 0 0 0 0 0 -7.8536 2.7094 -6.0276 H 0 0 0 0 0 0 -7.1892 4.4950 -4.3930 H 0 0 0 0 0 0 -5.6749 4.6263 -5.2738 H 0 0 0 0 0 0 -4.1877 3.6892 -3.8797 H 0 0 0 0 0 0 -2.7535 4.3991 -4.4062 H 0 0 0 0 0 0 -0.6708 5.7128 -4.6444 H 0 0 0 0 0 0 1.3947 5.0495 -3.4326 H 0 0 0 0 0 0 1.4039 3.0382 -1.9558 H 0 0 0 0 0 0 -0.1772 -0.3552 -0.7210 H 0 0 0 0 0 0 1.0276 0.6644 -1.4602 H 0 0 0 0 0 0 -1.2850 0.5351 1.2934 H 0 0 0 0 0 0 -0.3042 1.5451 2.3519 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 12 2 0 0 0 11 13 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 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 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 46 1 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 25 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 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 > ZINC03992722 > -3.30241 > 0.000103529 > 1 > ZINC03992722-616 $$$$ ZINC03992723 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.4740 2.7452 -0.5068 C 0 0 0 0 0 0 -2.2659 3.4893 -0.5332 O 0 0 0 0 0 0 -1.0772 2.8236 -0.3146 C 0 0 0 0 0 0 -0.9939 1.4319 -0.0610 C 0 0 0 0 0 0 0.2522 0.8158 0.1558 C 0 0 0 0 0 0 1.4378 1.5819 0.1330 C 0 0 0 0 0 0 1.3582 2.9634 -0.1370 C 0 0 0 0 0 0 0.1081 3.5937 -0.3573 C 0 0 0 0 0 0 -0.0299 4.9419 -0.6169 O 0 0 0 0 0 0 1.1429 5.7353 -0.7150 C 0 0 0 0 0 0 2.7782 0.9422 0.3463 C 0 0 0 0 0 0 3.7885 1.3723 -0.2058 O 0 0 0 0 0 0 2.7961 -0.0759 1.2079 N 0 0 0 0 0 0 3.9249 -0.9651 1.4408 C 0 0 0 0 0 0 3.4684 -2.4071 1.2236 C 0 0 0 0 0 0 2.2775 -2.6989 1.3566 O 0 0 0 0 0 0 4.4144 -3.2984 0.9055 N 0 0 0 0 0 0 4.1796 -4.6186 0.6765 N 0 0 0 0 0 0 5.1698 -5.3875 0.3638 C 0 0 0 0 0 0 5.0931 -6.8076 0.0746 C 0 0 0 0 0 0 3.9903 -7.6803 0.0457 C 0 0 0 0 0 0 4.2275 -9.0329 -0.2890 C 0 0 0 0 0 0 5.5381 -9.4836 -0.5841 C 0 0 0 0 0 0 6.6340 -8.5915 -0.5514 C 0 0 0 0 0 0 6.3797 -7.2481 -0.2150 C 0 0 0 0 0 0 7.2820 -6.1658 -0.1088 N 0 0 0 0 0 0 6.6133 -5.0387 0.2045 C 0 0 0 0 0 0 7.0908 -3.9047 0.3245 O 0 0 0 0 0 0 8.7039 -6.2266 -0.4553 C 0 0 0 0 0 0 9.5496 -6.8650 0.6497 C 0 0 0 0 0 0 9.1470 -7.8265 1.2920 O 0 0 0 0 0 0 10.7558 -6.3601 0.8788 N 0 0 0 0 0 0 -3.4860 1.9768 -1.2808 H 0 0 0 0 0 0 -3.6364 2.2827 0.4676 H 0 0 0 0 0 0 -4.3120 3.4159 -0.6962 H 0 0 0 0 0 0 -1.8750 0.8102 -0.0327 H 0 0 0 0 0 0 0.2867 -0.2511 0.3277 H 0 0 0 0 0 0 2.2808 3.5231 -0.1679 H 0 0 0 0 0 0 1.6960 5.7470 0.2251 H 0 0 0 0 0 0 1.7956 5.3858 -1.5161 H 0 0 0 0 0 0 0.8623 6.7632 -0.9442 H 0 0 0 0 0 0 1.9134 -0.3961 1.5786 H 0 0 0 0 0 0 4.7663 -0.7387 0.7829 H 0 0 0 0 0 0 4.2706 -0.8475 2.4677 H 0 0 0 0 0 0 5.3859 -3.0138 0.8002 H 0 0 0 0 0 0 2.9952 -7.3237 0.2719 H 0 0 0 0 0 0 3.4022 -9.7302 -0.3173 H 0 0 0 0 0 0 5.7041 -10.5227 -0.8310 H 0 0 0 0 0 0 7.6354 -8.9397 -0.7613 H 0 0 0 0 0 0 8.8225 -6.8148 -1.3653 H 0 0 0 0 0 0 9.0811 -5.2290 -0.6860 H 0 0 0 0 0 0 11.0922 -5.5598 0.3682 H 0 0 0 0 0 0 11.3076 -6.7866 1.6069 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 12 2 0 0 0 11 13 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 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 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 46 1 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 25 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 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 > ZINC03992723 > -11.1721 > 8.05384e-05 > 1 > ZINC03992723-617 $$$$ ZINC03992804 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.7640 1.3696 -9.7641 C 0 0 0 0 0 0 -6.3245 2.6972 -9.5054 O 0 0 0 0 0 0 -4.9719 2.9639 -9.5832 C 0 0 0 0 0 0 -4.0059 1.9978 -9.9645 C 0 0 0 0 0 0 -2.6433 2.3393 -10.0513 C 0 0 0 0 0 0 -2.2254 3.6471 -9.7513 C 0 0 0 0 0 0 -3.1732 4.6093 -9.3598 C 0 0 0 0 0 0 -4.5394 4.2744 -9.2600 C 0 0 0 0 0 0 -5.4923 5.3484 -8.9292 C 0 0 0 0 0 0 -6.1492 5.5633 -7.7678 C 0 0 0 0 0 0 -6.0331 4.7195 -6.5953 C 0 0 0 0 0 0 -5.5876 5.0775 -5.5097 O 0 0 0 0 0 0 -6.4627 3.4772 -6.8156 N 0 0 0 0 0 0 -6.5617 2.4150 -5.8201 C 0 0 0 0 0 0 -5.5185 1.3420 -6.1136 C 0 0 0 0 0 0 -5.8611 0.1750 -6.2857 O 0 0 0 0 0 0 -4.2556 1.7755 -6.2154 N 0 0 0 0 0 0 -3.2030 1.0074 -6.5867 N 0 0 0 0 0 0 -2.0314 1.5357 -6.7077 C 0 0 0 0 0 0 -1.5497 2.8998 -6.4465 C 0 0 0 0 0 0 -2.1771 4.0563 -5.9341 C 0 0 0 0 0 0 -1.4160 5.2411 -5.8248 C 0 0 0 0 0 0 -0.0547 5.2637 -6.2101 C 0 0 0 0 0 0 0.5694 4.0999 -6.7082 C 0 0 0 0 0 0 -0.2064 2.9297 -6.8139 C 0 0 0 0 0 0 0.1881 1.6564 -7.2685 N 0 0 0 0 0 0 -0.8468 0.7996 -7.2188 C 0 0 0 0 0 0 -0.8131 -0.3903 -7.5402 O 0 0 0 0 0 0 1.5011 1.3500 -7.8344 C 0 0 0 0 0 0 2.5306 1.1472 -6.7284 C 0 0 0 0 0 0 3.3866 1.9922 -6.5007 O 0 0 0 0 0 0 2.4505 0.0292 -6.0162 N 0 0 0 0 0 0 -6.5494 1.0721 -10.7914 H 0 0 0 0 0 0 -6.3079 0.6539 -9.0784 H 0 0 0 0 0 0 -7.8434 1.3136 -9.6242 H 0 0 0 0 0 0 -4.2827 0.9822 -10.2034 H 0 0 0 0 0 0 -1.9203 1.5925 -10.3483 H 0 0 0 0 0 0 -1.1802 3.9139 -9.8207 H 0 0 0 0 0 0 -2.8470 5.6154 -9.1375 H 0 0 0 0 0 0 -5.6748 6.0454 -9.7337 H 0 0 0 0 0 0 -6.8023 6.4204 -7.6967 H 0 0 0 0 0 0 -6.6993 3.2358 -7.7728 H 0 0 0 0 0 0 -7.5573 1.9736 -5.8713 H 0 0 0 0 0 0 -6.4300 2.7831 -4.8012 H 0 0 0 0 0 0 -4.0809 2.7622 -6.0986 H 0 0 0 0 0 0 -3.2076 4.0688 -5.6201 H 0 0 0 0 0 0 -1.8788 6.1378 -5.4365 H 0 0 0 0 0 0 0.5162 6.1765 -6.1128 H 0 0 0 0 0 0 1.6146 4.1119 -6.9860 H 0 0 0 0 0 0 1.4645 0.4615 -8.4671 H 0 0 0 0 0 0 1.8208 2.1679 -8.4808 H 0 0 0 0 0 0 1.7291 -0.6498 -6.2169 H 0 0 0 0 0 0 3.1229 -0.1182 -5.2805 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03992804 > -9.57986 > 0.000125331 > 1 > ZINC03992804-618 $$$$ ZINC03992805 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.1609 4.2615 -10.3676 C 0 0 0 0 0 0 -5.3143 4.1197 -9.5516 O 0 0 0 0 0 0 -6.3751 3.3750 -10.0291 C 0 0 0 0 0 0 -6.3865 2.7775 -11.3155 C 0 0 0 0 0 0 -7.4873 2.0127 -11.7427 C 0 0 0 0 0 0 -8.5894 1.8321 -10.8906 C 0 0 0 0 0 0 -8.5903 2.4203 -9.6131 C 0 0 0 0 0 0 -7.4959 3.2027 -9.1767 C 0 0 0 0 0 0 -7.4767 3.7982 -7.8271 C 0 0 0 0 0 0 -8.2418 3.4303 -6.7799 C 0 0 0 0 0 0 -8.1032 4.1180 -5.5119 C 0 0 0 0 0 0 -7.5243 5.1865 -5.3316 O 0 0 0 0 0 0 -8.5914 3.4034 -4.4962 N 0 0 0 0 0 0 -8.5519 3.8261 -3.0969 C 0 0 0 0 0 0 -7.4937 3.0265 -2.3390 C 0 0 0 0 0 0 -7.8090 2.3895 -1.3379 O 0 0 0 0 0 0 -6.2578 3.0324 -2.8624 N 0 0 0 0 0 0 -5.2119 2.3278 -2.3575 N 0 0 0 0 0 0 -4.0912 2.2484 -2.9956 C 0 0 0 0 0 0 -3.6642 2.7979 -4.2903 C 0 0 0 0 0 0 -4.3132 3.6032 -5.2498 C 0 0 0 0 0 0 -3.6119 3.9507 -6.4256 C 0 0 0 0 0 0 -2.2843 3.5073 -6.6312 C 0 0 0 0 0 0 -1.6373 2.7085 -5.6637 C 0 0 0 0 0 0 -2.3560 2.3681 -4.5015 C 0 0 0 0 0 0 -1.9320 1.5904 -3.4066 N 0 0 0 0 0 0 -2.9143 1.4918 -2.4938 C 0 0 0 0 0 0 -2.8379 0.8981 -1.4159 O 0 0 0 0 0 0 -0.6491 0.8924 -3.3338 C 0 0 0 0 0 0 0.4638 1.8533 -2.9307 C 0 0 0 0 0 0 1.2851 2.2479 -3.7485 O 0 0 0 0 0 0 0.4947 2.2545 -1.6651 N 0 0 0 0 0 0 -3.4163 4.8537 -9.8358 H 0 0 0 0 0 0 -3.7105 3.2940 -10.5937 H 0 0 0 0 0 0 -4.3918 4.7820 -11.2979 H 0 0 0 0 0 0 -5.5585 2.8877 -11.9980 H 0 0 0 0 0 0 -7.4840 1.5628 -12.7250 H 0 0 0 0 0 0 -9.4354 1.2443 -11.2169 H 0 0 0 0 0 0 -9.4530 2.2749 -8.9819 H 0 0 0 0 0 0 -6.7801 4.6153 -7.6922 H 0 0 0 0 0 0 -8.9496 2.6220 -6.8778 H 0 0 0 0 0 0 -9.0032 2.5025 -4.6847 H 0 0 0 0 0 0 -9.5279 3.6433 -2.6463 H 0 0 0 0 0 0 -8.3523 4.8930 -2.9815 H 0 0 0 0 0 0 -6.0878 3.5762 -3.6954 H 0 0 0 0 0 0 -5.3174 3.9626 -5.1171 H 0 0 0 0 0 0 -4.0952 4.5637 -7.1741 H 0 0 0 0 0 0 -1.7586 3.7863 -7.5334 H 0 0 0 0 0 0 -0.6181 2.3792 -5.8139 H 0 0 0 0 0 0 -0.6884 0.0606 -2.6283 H 0 0 0 0 0 0 -0.4149 0.4540 -4.3044 H 0 0 0 0 0 0 -0.2015 1.9224 -1.0117 H 0 0 0 0 0 0 1.2230 2.8903 -1.3820 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03992805 > -9.52182 > 0.000131349 > 1 > ZINC03992805-619 $$$$ ZINC03992806 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.0858 -0.4793 3.2855 C 0 0 0 0 0 0 0.5607 -0.8643 2.0817 O 0 0 0 0 0 0 0.8006 0.1018 1.1242 C 0 0 0 0 0 0 0.3619 1.4452 1.2477 C 0 0 0 0 0 0 0.6332 2.3850 0.2365 C 0 0 0 0 0 0 1.3426 1.9945 -0.9115 C 0 0 0 0 0 0 1.7801 0.6647 -1.0440 C 0 0 0 0 0 0 1.5199 -0.2885 -0.0333 C 0 0 0 0 0 0 1.9715 -1.6918 -0.1547 C 0 0 0 0 0 0 3.1170 -2.2199 -0.6435 C 0 0 0 0 0 0 4.2753 -1.4655 -1.0943 C 0 0 0 0 0 0 4.5932 -0.3304 -0.7491 O 0 0 0 0 0 0 5.0279 -2.1876 -1.9273 N 0 0 0 0 0 0 6.3454 -1.8032 -2.4164 C 0 0 0 0 0 0 7.3393 -2.9125 -2.0795 C 0 0 0 0 0 0 6.9622 -4.0860 -2.0670 O 0 0 0 0 0 0 8.5988 -2.5399 -1.8226 N 0 0 0 0 0 0 9.6013 -3.3989 -1.4938 N 0 0 0 0 0 0 10.7736 -2.9257 -1.2281 C 0 0 0 0 0 0 11.9449 -3.6980 -0.8533 C 0 0 0 0 0 0 12.1192 -5.0844 -0.6933 C 0 0 0 0 0 0 13.4000 -5.5494 -0.3167 C 0 0 0 0 0 0 14.4662 -4.6391 -0.1093 C 0 0 0 0 0 0 14.2731 -3.2488 -0.2755 C 0 0 0 0 0 0 12.9910 -2.8045 -0.6510 C 0 0 0 0 0 0 12.5339 -1.4891 -0.8790 N 0 0 0 0 0 0 11.2342 -1.5047 -1.2309 C 0 0 0 0 0 0 10.5329 -0.5229 -1.4984 O 0 0 0 0 0 0 13.3841 -0.2998 -0.8561 C 0 0 0 0 0 0 13.6739 0.1335 0.5773 C 0 0 0 0 0 0 14.7411 -0.1348 1.1133 O 0 0 0 0 0 0 12.7251 0.8027 1.2216 N 0 0 0 0 0 0 -1.0979 -0.1192 3.0966 H 0 0 0 0 0 0 -0.1623 -1.3444 3.9440 H 0 0 0 0 0 0 0.4805 0.2882 3.8149 H 0 0 0 0 0 0 -0.1873 1.7834 2.1121 H 0 0 0 0 0 0 0.2969 3.4060 0.3423 H 0 0 0 0 0 0 1.5550 2.7122 -1.6904 H 0 0 0 0 0 0 2.3194 0.3797 -1.9344 H 0 0 0 0 0 0 1.2339 -2.4068 0.1787 H 0 0 0 0 0 0 3.1784 -3.2980 -0.6647 H 0 0 0 0 0 0 4.7774 -3.1505 -2.0989 H 0 0 0 0 0 0 6.3033 -1.6787 -3.4982 H 0 0 0 0 0 0 6.6838 -0.8552 -1.9935 H 0 0 0 0 0 0 8.8617 -1.5572 -1.8349 H 0 0 0 0 0 0 11.2977 -5.7689 -0.8532 H 0 0 0 0 0 0 13.5672 -6.6089 -0.1835 H 0 0 0 0 0 0 15.4384 -5.0104 0.1830 H 0 0 0 0 0 0 15.0856 -2.5549 -0.1078 H 0 0 0 0 0 0 14.3254 -0.5181 -1.3616 H 0 0 0 0 0 0 12.9295 0.5257 -1.4064 H 0 0 0 0 0 0 11.8464 1.0103 0.7703 H 0 0 0 0 0 0 12.9102 1.0919 2.1693 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 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 13 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 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 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 46 1 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 25 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 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 > ZINC03992806 > -7.54491 > 5.916e-05 > 1 > ZINC03992806-620 $$$$ ZINC03992834 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9585 4.3266 -0.0899 C 0 0 0 0 0 0 -2.0904 3.4158 0.9924 O 0 0 0 0 0 0 -1.1487 2.4153 1.1231 C 0 0 0 0 0 0 0.0132 2.3104 0.3178 C 0 0 0 0 0 0 0.9304 1.2558 0.5081 C 0 0 0 0 0 0 0.6977 0.3126 1.5333 C 0 0 0 0 0 0 -0.4512 0.4089 2.3381 C 0 0 0 0 0 0 -1.3709 1.4604 2.1397 C 0 0 0 0 0 0 -2.5173 1.5596 2.8911 O 0 0 0 0 0 0 -2.3484 1.6291 4.3100 C 0 0 0 0 0 0 -2.2156 3.0896 4.7602 C 0 0 0 0 0 0 -1.9904 3.3709 5.9308 O 0 0 0 0 0 0 -2.3556 4.0383 3.8416 N 0 0 0 0 0 0 2.1199 1.1697 -0.3624 C 0 0 0 0 0 0 2.5185 0.1161 -0.9906 N 0 0 0 0 0 0 1.7542 -1.0050 -0.9553 N 0 0 0 0 0 0 2.0705 -2.1887 -1.4971 C 0 0 0 0 0 0 3.1023 -2.4002 -2.1315 O 0 0 0 0 0 0 1.0544 -3.3132 -1.2808 C 0 0 0 0 0 0 -0.0106 -2.8382 -0.4538 O 0 0 0 0 0 0 -1.0324 -3.7024 -0.1359 C 0 0 0 0 0 0 -1.0982 -5.0519 -0.5594 C 0 0 0 0 0 0 -2.1856 -5.8657 -0.1837 C 0 0 0 0 0 0 -3.2288 -5.3469 0.6193 C 0 0 0 0 0 0 -3.1558 -4.0020 1.0446 C 0 0 0 0 0 0 -2.0692 -3.1905 0.6676 C 0 0 0 0 0 0 -4.3349 -6.1447 1.0144 N 0 0 0 0 0 0 -4.7278 -7.2695 0.4098 C 0 0 0 0 0 0 -5.8062 -7.7657 0.9988 N 0 0 0 0 0 0 -6.0655 -6.8580 2.0176 N 0 0 0 0 0 0 -5.1962 -5.8843 2.0264 N 0 0 0 0 0 0 -1.0512 4.9252 0.0013 H 0 0 0 0 0 0 -1.9564 3.8092 -1.0504 H 0 0 0 0 0 0 -2.8058 5.0123 -0.0882 H 0 0 0 0 0 0 0.2142 3.0264 -0.4646 H 0 0 0 0 0 0 1.4011 -0.4901 1.7077 H 0 0 0 0 0 0 -0.6265 -0.3346 3.1017 H 0 0 0 0 0 0 -3.2343 1.2047 4.7827 H 0 0 0 0 0 0 -1.4951 1.0586 4.6771 H 0 0 0 0 0 0 -2.5035 3.7521 2.8787 H 0 0 0 0 0 0 -2.2815 5.0031 4.1142 H 0 0 0 0 0 0 2.7017 2.0832 -0.4919 H 0 0 0 0 0 0 0.8763 -0.9407 -0.4582 H 0 0 0 0 0 0 0.6769 -3.6336 -2.2529 H 0 0 0 0 0 0 1.5644 -4.1546 -0.8097 H 0 0 0 0 0 0 -0.3241 -5.4904 -1.1711 H 0 0 0 0 0 0 -2.1927 -6.8934 -0.5138 H 0 0 0 0 0 0 -3.9384 -3.5831 1.6616 H 0 0 0 0 0 0 -2.0329 -2.1627 0.9995 H 0 0 0 0 0 0 -4.2558 -7.7217 -0.4490 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 14 1 0 0 0 6 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 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 40 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 16 17 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 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 31 1 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 30 31 2 0 0 0 M END > ZINC03992834 > 13.6464 > 5.87668e-05 > 1 > ZINC03992834-621 $$$$ ZINC03992943 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.7334 1.0242 -2.7751 C 0 0 0 0 0 0 -8.0721 1.6837 -2.8246 C 0 0 0 0 0 0 -8.8959 1.9192 -3.8896 C 0 0 0 0 0 0 -10.0186 2.5825 -3.3165 C 0 0 0 0 0 0 -9.9023 2.7397 -2.0032 N 0 0 0 0 0 0 -8.7046 2.1931 -1.7010 N 0 0 0 0 0 0 -8.2560 2.2010 -0.3158 C 0 0 0 0 0 0 -7.0473 3.1025 -0.1210 C 0 0 0 0 0 0 -7.1423 4.4803 -0.4057 C 0 0 0 0 0 0 -6.0267 5.3203 -0.2248 C 0 0 0 0 0 0 -4.8001 4.7938 0.2343 C 0 0 0 0 0 0 -4.7141 3.4142 0.5380 C 0 0 0 0 0 0 -5.8305 2.5737 0.3583 C 0 0 0 0 0 0 -3.6248 5.7090 0.4317 C 0 0 0 0 0 0 -3.7821 6.8854 0.7546 O 0 0 0 0 0 0 -2.4332 5.1612 0.1533 N 0 0 0 0 0 0 -1.2399 5.8002 0.2648 N 0 0 0 0 0 0 -0.1558 5.2000 -0.0915 C 0 0 0 0 0 0 -0.0707 3.8808 -0.7460 C 0 0 0 0 0 0 -0.8592 3.5612 -1.8738 C 0 0 0 0 0 0 -0.7504 2.2947 -2.4769 C 0 0 0 0 0 0 0.1508 1.3421 -1.9647 C 0 0 0 0 0 0 0.9600 1.6529 -0.8435 C 0 0 0 0 0 0 0.8415 2.9260 -0.2504 C 0 0 0 0 0 0 1.8706 0.7863 -0.2802 O 0 0 0 0 0 0 2.0040 -0.5150 -0.8538 C 0 0 0 0 0 0 3.0528 -1.3110 -0.0739 C 0 0 0 0 0 0 3.3090 -2.4727 -0.3638 O 0 0 0 0 0 0 3.6733 -0.6971 0.9268 N 0 0 0 0 0 0 -11.1759 3.0334 -4.1185 N 0 3 0 0 0 0 -11.1489 2.8187 -5.3277 O 0 0 0 0 0 0 -12.1032 3.5949 -3.5429 O 0 5 0 0 0 0 -6.7033 0.2549 -2.0035 H 0 0 0 0 0 0 -6.4959 0.5514 -3.7280 H 0 0 0 0 0 0 -5.9526 1.7538 -2.5594 H 0 0 0 0 0 0 -8.7369 1.6673 -4.9272 H 0 0 0 0 0 0 -8.0307 1.1770 -0.0174 H 0 0 0 0 0 0 -9.0664 2.5464 0.3286 H 0 0 0 0 0 0 -8.0751 4.8962 -0.7619 H 0 0 0 0 0 0 -6.1116 6.3773 -0.4383 H 0 0 0 0 0 0 -3.7995 2.9917 0.9283 H 0 0 0 0 0 0 -5.7498 1.5234 0.5993 H 0 0 0 0 0 0 -2.3968 4.2045 -0.1607 H 0 0 0 0 0 0 0.7885 5.7048 0.1163 H 0 0 0 0 0 0 -1.5390 4.2925 -2.2901 H 0 0 0 0 0 0 -1.3531 2.0555 -3.3415 H 0 0 0 0 0 0 0.2071 0.3829 -2.4574 H 0 0 0 0 0 0 1.4571 3.1652 0.6051 H 0 0 0 0 0 0 1.0573 -1.0559 -0.8128 H 0 0 0 0 0 0 2.3228 -0.4490 -1.8952 H 0 0 0 0 0 0 3.4209 0.2599 1.1224 H 0 0 0 0 0 0 4.3681 -1.1977 1.4555 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 30 1 0 0 0 5 6 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 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 14 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 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 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 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 27 29 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 M CHG 2 30 1 32 -1 M END > ZINC03992943 > 31.7985 > 0.000104195 > 1 > ZINC03992943-622 $$$$ ZINC03993045 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5265 -1.3943 -0.2610 C 0 0 0 0 0 0 -2.1525 -2.2770 0.7881 O 0 0 0 0 0 0 -0.9120 -2.1020 1.3637 C 0 0 0 0 0 0 -0.0492 -1.0084 1.1052 C 0 0 0 0 0 0 1.2135 -0.9287 1.7353 C 0 0 0 0 0 0 1.6052 -1.9342 2.6434 C 0 0 0 0 0 0 0.7561 -3.0269 2.8995 C 0 0 0 0 0 0 -0.4904 -3.1082 2.2530 C 0 0 0 0 0 0 -1.3049 -4.1842 2.4418 O 0 0 0 0 0 0 2.1317 0.1893 1.4547 C 0 0 0 0 0 0 2.6597 0.4453 0.3064 N 0 0 0 0 0 0 2.3924 -0.3734 -0.7425 N 0 0 0 0 0 0 3.1261 -0.4494 -1.8689 C 0 0 0 0 0 0 4.0468 0.3270 -2.1176 O 0 0 0 0 0 0 2.7920 -1.5547 -2.8861 C 0 0 0 0 0 0 1.9911 -2.6354 -2.2280 C 0 0 0 0 0 0 0.6507 -2.6315 -2.2328 N 0 0 0 0 0 0 0.1178 -3.6251 -1.4303 N 0 0 0 0 0 0 1.0680 -4.3540 -0.8389 C 0 0 0 0 0 0 2.7212 -3.9226 -1.2718 S 0 0 0 0 0 0 0.6508 -5.2891 0.1270 N 0 0 0 0 0 0 1.4308 -6.0201 0.9272 C 0 0 0 0 0 0 2.5805 -6.3448 0.6473 O 0 0 0 0 0 0 0.7910 -6.3572 2.0585 N 0 0 0 0 0 0 1.2699 -7.1061 3.1655 C 0 0 0 0 0 0 0.6047 -6.9268 4.3973 C 0 0 0 0 0 0 1.0090 -7.6449 5.5393 C 0 0 0 0 0 0 2.0785 -8.5562 5.4566 C 0 0 0 0 0 0 2.7396 -8.7509 4.2293 C 0 0 0 0 0 0 2.3367 -8.0337 3.0861 C 0 0 0 0 0 0 -3.4859 -1.7084 -0.6718 H 0 0 0 0 0 0 -2.6423 -0.3721 0.1014 H 0 0 0 0 0 0 -1.8014 -1.4072 -1.0760 H 0 0 0 0 0 0 -0.3358 -0.2208 0.4241 H 0 0 0 0 0 0 2.5688 -1.8841 3.1314 H 0 0 0 0 0 0 1.0709 -3.8062 3.5792 H 0 0 0 0 0 0 -2.1520 -3.9666 2.0664 H 0 0 0 0 0 0 2.4030 0.8306 2.2942 H 0 0 0 0 0 0 1.6494 -1.0434 -0.5958 H 0 0 0 0 0 0 2.2314 -1.1290 -3.7184 H 0 0 0 0 0 0 3.7139 -1.9772 -3.2856 H 0 0 0 0 0 0 -0.3200 -5.2121 0.3766 H 0 0 0 0 0 0 -0.0986 -5.9012 2.2131 H 0 0 0 0 0 0 -0.2187 -6.2311 4.4776 H 0 0 0 0 0 0 0.4974 -7.4970 6.4791 H 0 0 0 0 0 0 2.3898 -9.1082 6.3320 H 0 0 0 0 0 0 3.5574 -9.4534 4.1603 H 0 0 0 0 0 0 2.8573 -8.2143 2.1570 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 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 37 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 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 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 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 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 48 1 0 0 0 M END > ZINC03993045 > -23.7448 > 0.000134578 > 1 > ZINC03993045-623 $$$$ ZINC03993077 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.3154 -3.9589 -1.6463 C 0 0 0 0 0 0 7.0770 -3.2497 -1.0955 C 0 0 0 0 0 0 7.2364 -1.8530 -1.2955 O 0 0 0 0 0 0 6.2306 -1.0122 -0.8710 C 0 0 0 0 0 0 6.4173 0.3662 -1.0922 C 0 0 0 0 0 0 5.4426 1.3006 -0.6917 C 0 0 0 0 0 0 4.2625 0.8715 -0.0492 C 0 0 0 0 0 0 4.0617 -0.5123 0.1612 C 0 0 0 0 0 0 5.0377 -1.4459 -0.2413 C 0 0 0 0 0 0 3.2257 1.8778 0.3580 C 0 0 0 0 0 0 3.0570 2.9194 -0.2731 O 0 0 0 0 0 0 2.5425 1.5837 1.4658 N 0 0 0 0 0 0 1.4233 2.3531 1.9866 C 0 0 0 0 0 0 0.1975 1.4465 2.0310 C 0 0 0 0 0 0 0.3134 0.2977 2.4567 O 0 0 0 0 0 0 -0.9543 1.9635 1.5822 N 0 0 0 0 0 0 -2.1384 1.3002 1.5943 N 0 0 0 0 0 0 -3.1645 1.7746 0.9697 C 0 0 0 0 0 0 -3.3153 2.9609 0.1156 C 0 0 0 0 0 0 -2.3997 3.9341 -0.3426 C 0 0 0 0 0 0 -2.8825 4.9694 -1.1746 C 0 0 0 0 0 0 -4.2480 5.0249 -1.5414 C 0 0 0 0 0 0 -5.1531 4.0402 -1.0908 C 0 0 0 0 0 0 -4.6544 3.0149 -0.2650 C 0 0 0 0 0 0 -5.3486 1.9208 0.2881 N 0 0 0 0 0 0 -4.5142 1.1547 1.0125 C 0 0 0 0 0 0 -4.8261 0.1363 1.6335 O 0 0 0 0 0 0 -6.7465 1.5973 0.0071 C 0 0 0 0 0 0 -7.6759 2.4562 0.8571 C 0 0 0 0 0 0 -8.2396 3.4352 0.3855 O 0 0 0 0 0 0 -7.8363 2.1073 2.1282 N 0 0 0 0 0 0 8.4382 -3.7574 -2.7106 H 0 0 0 0 0 0 9.2171 -3.6209 -1.1352 H 0 0 0 0 0 0 8.2388 -5.0382 -1.5149 H 0 0 0 0 0 0 6.9689 -3.4727 -0.0329 H 0 0 0 0 0 0 6.1872 -3.6097 -1.6144 H 0 0 0 0 0 0 7.3189 0.7086 -1.5787 H 0 0 0 0 0 0 5.6021 2.3536 -0.8778 H 0 0 0 0 0 0 3.1532 -0.8737 0.6218 H 0 0 0 0 0 0 4.8434 -2.4918 -0.0598 H 0 0 0 0 0 0 2.7081 0.6910 1.9069 H 0 0 0 0 0 0 1.2239 3.2497 1.3970 H 0 0 0 0 0 0 1.6578 2.6792 2.9999 H 0 0 0 0 0 0 -0.9702 2.8983 1.2082 H 0 0 0 0 0 0 -1.3512 3.9085 -0.0943 H 0 0 0 0 0 0 -2.2026 5.7267 -1.5395 H 0 0 0 0 0 0 -4.6026 5.8249 -2.1763 H 0 0 0 0 0 0 -6.1970 4.0822 -1.3714 H 0 0 0 0 0 0 -6.9583 1.7723 -1.0482 H 0 0 0 0 0 0 -6.9542 0.5406 0.1848 H 0 0 0 0 0 0 -7.3463 1.3048 2.4993 H 0 0 0 0 0 0 -8.4498 2.6626 2.7028 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 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 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 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 26 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 45 1 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 24 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 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 > ZINC03993077 > -6.00103 > 9.47721e-05 > 1 > ZINC03993077-624 $$$$ ZINC03993078 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.5763 -4.4480 -0.6963 C 0 0 0 0 0 0 -7.2829 -3.6761 -0.4300 C 0 0 0 0 0 0 -7.5623 -2.2878 -0.5328 O 0 0 0 0 0 0 -6.5315 -1.3963 -0.3290 C 0 0 0 0 0 0 -6.8407 -0.0273 -0.4476 C 0 0 0 0 0 0 -5.8508 0.9562 -0.2560 C 0 0 0 0 0 0 -4.5295 0.5861 0.0706 C 0 0 0 0 0 0 -4.2088 -0.7872 0.1748 C 0 0 0 0 0 0 -5.2004 -1.7698 -0.0183 C 0 0 0 0 0 0 -3.4812 1.6445 0.2574 C 0 0 0 0 0 0 -3.5272 2.7090 -0.3553 O 0 0 0 0 0 0 -2.5428 1.3657 1.1635 N 0 0 0 0 0 0 -1.3335 2.1428 1.3930 C 0 0 0 0 0 0 -0.1225 1.2206 1.2592 C 0 0 0 0 0 0 -0.2486 0.0108 1.4627 O 0 0 0 0 0 0 1.0410 1.7956 0.9331 N 0 0 0 0 0 0 2.2116 1.1218 0.7711 N 0 0 0 0 0 0 3.2745 1.7792 0.4428 C 0 0 0 0 0 0 4.5932 1.2170 0.2167 C 0 0 0 0 0 0 5.0466 -0.1131 0.2773 C 0 0 0 0 0 0 6.4077 -0.3604 -0.0127 C 0 0 0 0 0 0 7.2776 0.7052 -0.3527 C 0 0 0 0 0 0 6.8035 2.0355 -0.4100 C 0 0 0 0 0 0 5.4454 2.2639 -0.1166 C 0 0 0 0 0 0 4.7254 3.4796 -0.0991 N 0 0 0 0 0 0 3.4328 3.2443 0.1999 C 0 0 0 0 0 0 2.5224 4.0789 0.2516 O 0 0 0 0 0 0 5.2644 4.7768 -0.5136 C 0 0 0 0 0 0 6.1157 5.4288 0.5786 C 0 0 0 0 0 0 6.9376 4.7862 1.2191 O 0 0 0 0 0 0 5.9582 6.7288 0.7969 N 0 0 0 0 0 0 -9.3460 -4.1793 0.0274 H 0 0 0 0 0 0 -8.9621 -4.2292 -1.6922 H 0 0 0 0 0 0 -8.4112 -5.5232 -0.6284 H 0 0 0 0 0 0 -6.5253 -3.9672 -1.1594 H 0 0 0 0 0 0 -6.9106 -3.9171 0.5669 H 0 0 0 0 0 0 -7.8498 0.2703 -0.6924 H 0 0 0 0 0 0 -6.1065 2.0015 -0.3593 H 0 0 0 0 0 0 -3.1974 -1.1010 0.3917 H 0 0 0 0 0 0 -4.9110 -2.8054 0.0723 H 0 0 0 0 0 0 -2.5524 0.4485 1.5847 H 0 0 0 0 0 0 -1.3590 2.5599 2.3996 H 0 0 0 0 0 0 -1.2448 2.9769 0.6941 H 0 0 0 0 0 0 1.0995 2.7982 0.7682 H 0 0 0 0 0 0 4.3724 -0.9173 0.5366 H 0 0 0 0 0 0 6.7889 -1.3710 0.0277 H 0 0 0 0 0 0 8.3175 0.5006 -0.5649 H 0 0 0 0 0 0 7.4716 2.8491 -0.6546 H 0 0 0 0 0 0 5.8857 4.6370 -1.3982 H 0 0 0 0 0 0 4.4567 5.4468 -0.8127 H 0 0 0 0 0 0 5.2729 7.2636 0.2880 H 0 0 0 0 0 0 6.5244 7.1519 1.5158 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 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 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 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 26 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 45 1 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 24 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 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 > ZINC03993078 > -13.7403 > 7.98307e-05 > 1 > ZINC03993078-625 $$$$ ZINC04001504 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.6663 5.7899 -0.1927 C 0 0 0 0 0 0 2.5187 4.8237 -0.4908 C 0 0 0 0 0 0 1.6701 4.7737 0.6474 O 0 0 0 0 0 0 0.5832 3.9300 0.6217 C 0 0 0 0 0 0 -0.1888 3.8551 1.7960 C 0 0 0 0 0 0 -1.3146 3.0146 1.8705 C 0 0 0 0 0 0 -1.6918 2.2274 0.7574 C 0 0 0 0 0 0 -0.9235 2.3052 -0.4255 C 0 0 0 0 0 0 0.2034 3.1469 -0.4947 C 0 0 0 0 0 0 -2.9090 1.3045 0.7996 C 0 0 1 0 0 0 -2.6705 0.4390 0.1818 H 0 0 0 0 0 0 -3.2899 0.7870 2.1743 C 0 0 0 0 0 0 -4.0758 1.4194 3.0394 N 0 0 0 0 0 0 -4.1627 0.5633 4.1117 N 0 0 0 0 0 0 -3.4739 -0.5171 3.9040 N 0 0 0 0 0 0 -2.8915 -0.3938 2.6878 N 0 0 0 0 0 0 -2.0781 -1.4915 2.1773 C 0 0 0 0 0 0 -0.7928 -1.0256 1.5155 C 0 0 0 0 0 0 -0.5020 -1.4002 0.1851 C 0 0 0 0 0 0 0.6900 -0.9661 -0.4265 C 0 0 0 0 0 0 1.5968 -0.1609 0.2887 C 0 0 0 0 0 0 1.3169 0.2032 1.6193 C 0 0 0 0 0 0 0.1283 -0.2332 2.2347 C 0 0 0 0 0 0 -4.4941 3.3145 0.6328 C 0 0 0 0 0 0 -5.4792 3.9529 -0.3586 C 0 0 0 0 0 0 -6.7339 3.0805 -0.5767 C 0 0 0 0 0 0 -6.3156 1.6409 -0.9480 C 0 0 0 0 0 0 -5.3083 1.0566 0.0532 C 0 0 0 0 0 0 -7.5821 3.6763 -1.7040 C 0 0 0 0 0 0 -7.1194 3.7507 -2.8335 O 0 0 0 0 0 0 -8.8073 4.0994 -1.4283 N 0 0 0 0 0 0 3.2898 6.7906 0.0206 H 0 0 0 0 0 0 4.2420 5.4584 0.6718 H 0 0 0 0 0 0 4.3477 5.8624 -1.0405 H 0 0 0 0 0 0 2.9215 3.8337 -0.7107 H 0 0 0 0 0 0 1.9651 5.1713 -1.3643 H 0 0 0 0 0 0 0.0978 4.4493 2.6529 H 0 0 0 0 0 0 -1.8685 2.9894 2.7992 H 0 0 0 0 0 0 -1.1681 1.7060 -1.2910 H 0 0 0 0 0 0 0.7712 3.1691 -1.4131 H 0 0 0 0 0 0 -1.8165 -2.1568 3.0028 H 0 0 0 0 0 0 -2.6832 -2.0775 1.4851 H 0 0 0 0 0 0 -1.1742 -2.0382 -0.3715 H 0 0 0 0 0 0 0.9218 -1.2627 -1.4402 H 0 0 0 0 0 0 2.5160 0.1669 -0.1767 H 0 0 0 0 0 0 2.0199 0.8133 2.1699 H 0 0 0 0 0 0 -0.0653 0.0445 3.2623 H 0 0 0 0 0 0 -4.9534 3.2977 1.6208 H 0 0 0 0 0 0 -3.6235 3.9662 0.7075 H 0 0 0 0 0 0 -4.9726 4.1345 -1.3094 H 0 0 0 0 0 0 -5.7773 4.9379 0.0067 H 0 0 0 0 0 0 -7.3178 3.0567 0.3455 H 0 0 0 0 0 0 -5.8854 1.6173 -1.9520 H 0 0 0 0 0 0 -7.2009 1.0033 -0.9928 H 0 0 0 0 0 0 -5.0082 0.0625 -0.2825 H 0 0 0 0 0 0 -5.7953 0.9276 1.0218 H 0 0 0 0 0 0 -9.2032 4.0495 -0.5032 H 0 0 0 0 0 0 -9.3438 4.4897 -2.1907 H 0 0 0 0 0 0 -4.1175 1.9431 0.1742 N 0 3 0 0 0 0 -3.8092 2.1002 -0.7740 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 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 12 1 0 0 0 10 59 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 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 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 24 59 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 29 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 55 1 0 0 0 28 56 1 0 0 0 28 59 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 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04001504 > 10_S_59_12_7_11 > 1.49082 > 9.4886e-05 > 1 > 10_S_59_12_7_11 > 10_S_59_12_7_11 > ZINC04001504-626 $$$$ ZINC04001506 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.9095 5.4485 -4.8276 C 0 0 0 0 0 0 0.2982 5.8912 -4.2235 O 0 0 0 0 0 0 1.1565 4.9467 -3.7079 C 0 0 0 0 0 0 0.9459 3.5503 -3.7871 C 0 0 0 0 0 0 1.8776 2.6587 -3.2251 C 0 0 0 0 0 0 3.0300 3.1486 -2.5677 C 0 0 0 0 0 0 3.2634 4.5398 -2.5030 C 0 0 0 0 0 0 2.3176 5.4266 -3.0725 C 0 0 0 0 0 0 4.4370 4.9465 -1.9004 O 0 0 0 0 0 0 4.6137 6.3403 -1.6669 C 0 0 0 0 0 0 4.0572 2.2184 -1.9254 C 0 0 1 0 0 0 4.2701 2.6215 -0.9364 H 0 0 0 0 0 0 3.6338 0.7773 -1.7367 C 0 0 0 0 0 0 3.7375 -0.1803 -2.6514 N 0 0 0 0 0 0 3.2577 -1.3051 -2.0213 N 0 0 0 0 0 0 2.8887 -1.0393 -0.8050 N 0 0 0 0 0 0 3.0989 0.2830 -0.6028 N 0 0 0 0 0 0 2.7972 0.8631 0.7017 C 0 0 0 0 0 0 2.0668 2.1911 0.5998 C 0 0 0 0 0 0 0.8044 2.2563 -0.0285 C 0 0 0 0 0 0 0.1396 3.4911 -0.1524 C 0 0 0 0 0 0 0.7277 4.6631 0.3592 C 0 0 0 0 0 0 1.9752 4.5992 1.0081 C 0 0 0 0 0 0 2.6421 3.3654 1.1343 C 0 0 0 0 0 0 5.3216 2.0144 -4.1420 C 0 0 0 0 0 0 6.6347 2.4881 -4.7831 C 0 0 0 0 0 0 7.8670 1.8088 -4.1472 C 0 0 0 0 0 0 7.8256 1.9724 -2.6116 C 0 0 0 0 0 0 6.4819 1.5236 -2.0176 C 0 0 0 0 0 0 9.1455 2.4464 -4.6987 C 0 0 0 0 0 0 9.3662 3.6322 -4.4978 O 0 0 0 0 0 0 9.9913 1.6922 -5.3859 N 0 0 0 0 0 0 -0.7139 4.8302 -5.7047 H 0 0 0 0 0 0 -1.5283 4.8917 -4.1225 H 0 0 0 0 0 0 -1.4848 6.3136 -5.1575 H 0 0 0 0 0 0 0.0719 3.1391 -4.2710 H 0 0 0 0 0 0 1.6752 1.5992 -3.3008 H 0 0 0 0 0 0 2.4544 6.4974 -3.0428 H 0 0 0 0 0 0 4.6942 6.8956 -2.6026 H 0 0 0 0 0 0 3.7970 6.7535 -1.0725 H 0 0 0 0 0 0 5.5374 6.5015 -1.1108 H 0 0 0 0 0 0 3.7289 0.9717 1.2576 H 0 0 0 0 0 0 2.1743 0.1680 1.2685 H 0 0 0 0 0 0 0.3381 1.3630 -0.4223 H 0 0 0 0 0 0 -0.8254 3.5415 -0.6374 H 0 0 0 0 0 0 0.2123 5.6092 0.2666 H 0 0 0 0 0 0 2.4117 5.4988 1.4192 H 0 0 0 0 0 0 3.5912 3.3339 1.6506 H 0 0 0 0 0 0 5.1789 0.9595 -4.3750 H 0 0 0 0 0 0 4.4963 2.5493 -4.6130 H 0 0 0 0 0 0 6.7112 3.5744 -4.6946 H 0 0 0 0 0 0 6.6138 2.2812 -5.8550 H 0 0 0 0 0 0 7.8551 0.7454 -4.3933 H 0 0 0 0 0 0 8.0124 3.0132 -2.3368 H 0 0 0 0 0 0 8.6374 1.3987 -2.1599 H 0 0 0 0 0 0 6.4851 1.7159 -0.9434 H 0 0 0 0 0 0 6.3662 0.4454 -2.1452 H 0 0 0 0 0 0 9.8246 0.7148 -5.5639 H 0 0 0 0 0 0 10.8260 2.1391 -5.7393 H 0 0 0 0 0 0 5.3589 2.2503 -2.6685 N 0 3 0 0 0 0 5.5915 3.2329 -2.5922 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 9 1 0 0 0 8 38 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 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 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 46 1 0 0 0 23 24 1 0 0 0 23 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 25 60 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 30 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 30 31 2 0 0 0 30 32 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 > ZINC04001506 > 11_S_60_13_6_12 > -5.89007 > 9.22729e-05 > 1 > 11_S_60_13_6_12 > 11_S_60_13_6_12 > ZINC04001506-627 $$$$ ZINC04003611 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.7061 10.0361 -9.1262 C 0 0 0 0 0 0 -9.2778 9.7701 -7.8668 C 0 0 0 0 0 0 -8.4960 9.1984 -6.8444 C 0 0 0 0 0 0 -7.1393 8.8909 -7.0781 C 0 0 0 0 0 0 -6.5692 9.1576 -8.3408 C 0 0 0 0 0 0 -7.3519 9.7296 -9.3628 C 0 0 0 0 0 0 -6.3030 8.2691 -5.9765 C 0 0 0 0 0 0 -6.4522 6.7391 -5.9376 C 0 0 0 0 0 0 -5.6183 6.1395 -4.9015 N 0 0 0 0 0 0 -5.9249 6.1200 -3.5987 C 0 0 0 0 0 0 -6.9518 6.6267 -3.1530 O 0 0 0 0 0 0 -4.9265 5.4337 -2.6628 C 0 0 0 0 0 0 -5.5734 4.2584 -1.9190 C 0 0 0 0 0 0 -4.5486 3.5429 -1.0251 C 0 0 0 0 0 0 -3.8558 4.4741 -0.1089 N 0 0 0 0 0 0 -3.3465 5.7260 -0.7085 C 0 0 0 0 0 0 -4.3890 6.4088 -1.6074 C 0 0 0 0 0 0 -2.9033 3.7666 1.1561 S 0 0 0 0 0 0 -3.6709 2.6371 1.7021 O 0 0 0 0 0 0 -2.4511 4.8616 2.0275 O 0 0 0 0 0 0 -1.4959 3.1280 0.2471 C 0 0 0 0 0 0 -1.5424 1.8289 -0.2895 C 0 0 0 0 0 0 -0.4760 1.3689 -1.0881 C 0 0 0 0 0 0 0.6461 2.1896 -1.3613 C 0 0 0 0 0 0 0.6832 3.4791 -0.7755 C 0 0 0 0 0 0 -0.3770 3.9504 0.0247 C 0 0 0 0 0 0 1.7389 1.7207 -2.2480 C 0 0 0 0 0 0 3.4956 1.6971 -3.3875 N 0 0 0 0 0 0 2.8563 0.5286 -3.5578 N 0 0 0 0 0 0 1.7228 0.5188 -2.8410 N 0 0 0 0 0 0 -9.3060 10.4747 -9.9102 H 0 0 0 0 0 0 -10.3165 10.0040 -7.6837 H 0 0 0 0 0 0 -8.9400 8.9943 -5.8799 H 0 0 0 0 0 0 -5.5313 8.9247 -8.5310 H 0 0 0 0 0 0 -6.9127 9.9331 -10.3285 H 0 0 0 0 0 0 -6.6047 8.7024 -5.0214 H 0 0 0 0 0 0 -5.2574 8.5442 -6.1198 H 0 0 0 0 0 0 -6.1662 6.3137 -6.8999 H 0 0 0 0 0 0 -7.4971 6.4659 -5.7764 H 0 0 0 0 0 0 -4.7598 5.6964 -5.1917 H 0 0 0 0 0 0 -4.0897 5.0585 -3.2539 H 0 0 0 0 0 0 -5.9991 3.5480 -2.6290 H 0 0 0 0 0 0 -6.4050 4.6131 -1.3071 H 0 0 0 0 0 0 -3.8064 3.0348 -1.6420 H 0 0 0 0 0 0 -5.0517 2.7697 -0.4423 H 0 0 0 0 0 0 -3.0466 6.4114 0.0857 H 0 0 0 0 0 0 -2.4471 5.5032 -1.2840 H 0 0 0 0 0 0 -3.9433 7.2806 -2.0881 H 0 0 0 0 0 0 -5.2085 6.7856 -0.9923 H 0 0 0 0 0 0 -2.4019 1.2014 -0.1071 H 0 0 0 0 0 0 -0.5180 0.3782 -1.5173 H 0 0 0 0 0 0 1.5354 4.1162 -0.9635 H 0 0 0 0 0 0 -0.3462 4.9435 0.4471 H 0 0 0 0 0 0 2.7977 2.4832 -2.5547 N 0 5 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 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 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 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 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 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 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 30 2 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 M CHG 1 54 -1 M END > ZINC04003611 > -16.4479 > 6.7186e-05 > 1 > ZINC04003611-628 $$$$ ZINC04004468 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.6517 -0.2499 2.9962 C 0 0 0 0 0 0 0.4519 -2.1389 1.8461 C 0 0 0 0 0 0 1.6260 -2.4557 2.8065 C 0 0 0 0 0 0 1.8389 -3.8915 2.9660 N 0 0 0 0 0 0 0.9801 -4.6823 3.6232 C 0 0 0 0 0 0 -0.0985 -4.2525 4.0241 O 0 0 0 0 0 0 1.3819 -6.1397 3.8685 C 0 0 0 0 0 0 0.3133 -7.1041 3.3188 C 0 0 0 0 0 0 0.6777 -8.5695 3.6123 C 0 0 0 0 0 0 0.9068 -8.7758 5.0525 N 0 0 0 0 0 0 1.8879 -7.8676 5.6747 C 0 0 0 0 0 0 1.5594 -6.3945 5.3767 C 0 0 0 0 0 0 -0.3391 -9.4968 6.0203 S 0 0 0 0 0 0 -0.9482 -10.5771 5.2301 O 0 0 0 0 0 0 0.1982 -9.7293 7.3668 O 0 0 0 0 0 0 -1.5926 -8.2538 6.1624 C 0 0 0 0 0 0 -1.6892 -7.1071 6.9144 C 0 0 0 0 0 0 -2.9062 -6.4743 6.6249 N 0 0 0 0 0 0 -3.5007 -7.2868 5.7546 C 0 0 0 0 0 0 -2.7634 -8.3546 5.4427 N 0 0 0 0 0 0 -2.9958 -9.1357 4.8452 H 0 0 0 0 0 0 -0.5425 -0.3043 0.5258 C 0 0 0 0 0 0 -0.5183 1.1997 0.3308 C 0 0 0 0 0 0 -1.6714 1.9715 0.5947 C 0 0 0 0 0 0 -1.6386 3.3693 0.4292 C 0 0 0 0 0 0 -0.4576 4.0004 -0.0045 C 0 0 0 0 0 0 0.6907 3.2340 -0.2785 C 0 0 0 0 0 0 0.6620 1.8359 -0.1135 C 0 0 0 0 0 0 -1.6412 -0.7101 3.0211 H 0 0 0 0 0 0 -0.1473 -0.5086 3.9269 H 0 0 0 0 0 0 -0.7863 0.8324 3.0097 H 0 0 0 0 0 0 -0.4522 -2.6937 2.1018 H 0 0 0 0 0 0 0.7402 -2.4900 0.8538 H 0 0 0 0 0 0 2.5509 -2.0107 2.4369 H 0 0 0 0 0 0 1.4597 -2.0350 3.7996 H 0 0 0 0 0 0 2.7225 -4.2905 2.6780 H 0 0 0 0 0 0 2.3277 -6.3442 3.3650 H 0 0 0 0 0 0 -0.6605 -6.8773 3.7566 H 0 0 0 0 0 0 0.2004 -6.9674 2.2427 H 0 0 0 0 0 0 1.5831 -8.8499 3.0729 H 0 0 0 0 0 0 -0.1061 -9.2400 3.2570 H 0 0 0 0 0 0 2.8779 -8.1153 5.2901 H 0 0 0 0 0 0 1.9332 -8.0399 6.7512 H 0 0 0 0 0 0 2.3549 -5.7623 5.7735 H 0 0 0 0 0 0 0.6562 -6.1047 5.9130 H 0 0 0 0 0 0 -0.9839 -6.6923 7.6195 H 0 0 0 0 0 0 -4.4836 -7.1004 5.3453 H 0 0 0 0 0 0 -1.5680 -0.6786 0.4947 H 0 0 0 0 0 0 -0.0271 -0.7493 -0.3275 H 0 0 0 0 0 0 -2.5917 1.5069 0.9212 H 0 0 0 0 0 0 -2.5213 3.9623 0.6278 H 0 0 0 0 0 0 -0.4361 5.0737 -0.1370 H 0 0 0 0 0 0 1.5907 3.7248 -0.6240 H 0 0 0 0 0 0 1.5524 1.2681 -0.3442 H 0 0 0 0 0 0 0.1178 -0.6905 1.8002 N 0 3 1 0 0 0 0.9896 -0.1797 1.8075 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 55 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 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 13 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 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 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 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 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04004468 > 55_R_2_22_1_56 > -11.6313 > 6.77727e-05 > 1 > 55_R_2_22_1_56 > 55_R_2_22_1_56 > ZINC04004468-629 $$$$ ZINC04004468 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.5444 -0.0223 3.0451 C 0 0 0 0 0 0 0.4291 -2.0437 2.0047 C 0 0 0 0 0 0 1.6501 -2.3042 2.9217 C 0 0 0 0 0 0 1.8699 -3.7299 3.1401 N 0 0 0 0 0 0 1.0466 -4.4963 3.8676 C 0 0 0 0 0 0 0.0151 -4.0384 4.3548 O 0 0 0 0 0 0 1.4291 -5.9664 4.0578 C 0 0 0 0 0 0 0.4719 -6.8810 3.2769 C 0 0 0 0 0 0 0.8262 -8.3664 3.4651 C 0 0 0 0 0 0 0.9590 -8.7284 4.8900 N 0 0 0 0 0 0 1.7966 -7.8427 5.7180 C 0 0 0 0 0 0 1.3904 -6.3705 5.5418 C 0 0 0 0 0 0 -0.2457 -9.7226 5.6498 S 0 0 0 0 0 0 -0.7858 -10.6359 4.6322 O 0 0 0 0 0 0 0.3366 -10.2397 6.8977 O 0 0 0 0 0 0 -1.5486 -8.6052 6.1207 C 0 0 0 0 0 0 -1.9896 -8.3945 7.4083 C 0 0 0 0 0 0 -3.0103 -7.4606 7.3067 N 0 0 0 0 0 0 -3.1292 -7.1518 6.0117 C 0 0 0 0 0 0 -2.2707 -7.7965 5.2323 N 0 0 0 0 0 0 -3.5764 -7.0956 8.0606 H 0 0 0 0 0 0 -0.6306 -0.3207 0.5910 C 0 0 0 0 0 0 -0.5954 1.1563 0.2476 C 0 0 0 0 0 0 -1.7130 1.9775 0.5150 C 0 0 0 0 0 0 -1.6687 3.3514 0.2106 C 0 0 0 0 0 0 -0.5119 3.9089 -0.3657 C 0 0 0 0 0 0 0.6003 3.0922 -0.6436 C 0 0 0 0 0 0 0.5600 1.7178 -0.3399 C 0 0 0 0 0 0 -1.5339 -0.4576 3.1961 H 0 0 0 0 0 0 0.0324 -0.1936 3.9537 H 0 0 0 0 0 0 -0.6646 1.0582 2.9572 H 0 0 0 0 0 0 -0.4669 -2.5530 2.3643 H 0 0 0 0 0 0 0.6509 -2.4886 1.0330 H 0 0 0 0 0 0 2.5551 -1.8816 2.4833 H 0 0 0 0 0 0 1.5307 -1.8330 3.8987 H 0 0 0 0 0 0 2.7170 -4.1553 2.7873 H 0 0 0 0 0 0 2.4429 -6.1207 3.6857 H 0 0 0 0 0 0 -0.5554 -6.7048 3.5950 H 0 0 0 0 0 0 0.4987 -6.6395 2.2139 H 0 0 0 0 0 0 1.7694 -8.5926 2.9671 H 0 0 0 0 0 0 0.0747 -8.9945 2.9845 H 0 0 0 0 0 0 2.8394 -7.9858 5.4326 H 0 0 0 0 0 0 1.7278 -8.1337 6.7673 H 0 0 0 0 0 0 2.0578 -5.7356 6.1260 H 0 0 0 0 0 0 0.3890 -6.2181 5.9491 H 0 0 0 0 0 0 -1.6595 -8.8481 8.3319 H 0 0 0 0 0 0 -3.8549 -6.4458 5.6333 H 0 0 0 0 0 0 -1.6618 -0.6707 0.6742 H 0 0 0 0 0 0 -0.1910 -0.8590 -0.2510 H 0 0 0 0 0 0 -2.6150 1.5687 0.9495 H 0 0 0 0 0 0 -2.5245 3.9818 0.4111 H 0 0 0 0 0 0 -0.4820 4.9634 -0.6050 H 0 0 0 0 0 0 1.4808 3.5252 -1.0990 H 0 0 0 0 0 0 1.4213 1.1090 -0.5764 H 0 0 0 0 0 0 0.1196 -0.5982 1.8440 N 0 3 1 0 0 0 0.9993 -0.1133 1.7331 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 55 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 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 13 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 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 47 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 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 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 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04004468 > 55_R_2_22_1_56 > 24.3794 > 5.17583e-05 > 1 > 55_R_2_22_1_56 > 55_R_2_22_1_56 > ZINC04004468-630 $$$$ ZINC04004468 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4059 0.6565 2.6451 C 0 0 0 0 0 0 0.3047 -1.5404 1.7440 C 0 0 0 0 0 0 1.3780 -1.9539 2.7816 C 0 0 0 0 0 0 1.4012 -3.3964 3.0145 N 0 0 0 0 0 0 0.4367 -4.0599 3.6663 C 0 0 0 0 0 0 -0.5949 -3.5002 4.0284 O 0 0 0 0 0 0 0.6577 -5.5503 3.9520 C 0 0 0 0 0 0 -0.4906 -6.4038 3.3930 C 0 0 0 0 0 0 -0.2579 -7.9026 3.6517 C 0 0 0 0 0 0 0.0415 -8.1968 5.0706 N 0 0 0 0 0 0 0.9982 -7.3032 5.7579 C 0 0 0 0 0 0 0.7349 -5.8165 5.4628 C 0 0 0 0 0 0 0.0268 -9.8572 5.5549 S 0 0 0 0 0 0 -0.4081 -10.6886 4.4272 O 0 0 0 0 0 0 1.2442 -10.1578 6.3178 O 0 0 0 0 0 0 -1.3037 -10.0269 6.7609 C 0 0 0 0 0 0 -2.3674 -9.2715 7.1784 C 0 0 0 0 0 0 -2.3578 -11.1681 8.3480 C 0 0 0 0 0 0 -1.3216 -11.1764 7.4994 N 0 0 0 0 0 0 -0.6218 -11.9071 7.3908 H 0 0 0 0 0 0 -0.3516 0.2758 0.2017 C 0 0 0 0 0 0 -0.0370 1.7092 -0.1804 C 0 0 0 0 0 0 -1.0146 2.7179 -0.0318 C 0 0 0 0 0 0 -0.7116 4.0502 -0.3715 C 0 0 0 0 0 0 0.5648 4.3792 -0.8649 C 0 0 0 0 0 0 1.5385 3.3756 -1.0246 C 0 0 0 0 0 0 1.2396 2.0420 -0.6853 C 0 0 0 0 0 0 -1.4603 0.3885 2.7326 H 0 0 0 0 0 0 0.0710 0.4411 3.6009 H 0 0 0 0 0 0 -0.3468 1.7376 2.5112 H 0 0 0 0 0 0 -0.6876 -1.8937 2.0305 H 0 0 0 0 0 0 0.5428 -2.0475 0.8072 H 0 0 0 0 0 0 2.3698 -1.6495 2.4442 H 0 0 0 0 0 0 1.2157 -1.4640 3.7431 H 0 0 0 0 0 0 2.2349 -3.9092 2.7589 H 0 0 0 0 0 0 1.5927 -5.8661 3.4865 H 0 0 0 0 0 0 -1.4374 -6.1002 3.8436 H 0 0 0 0 0 0 -0.5997 -6.2346 2.3206 H 0 0 0 0 0 0 0.5704 -8.2671 3.0408 H 0 0 0 0 0 0 -1.1378 -8.4672 3.3383 H 0 0 0 0 0 0 2.0090 -7.5738 5.4456 H 0 0 0 0 0 0 0.9557 -7.4819 6.8336 H 0 0 0 0 0 0 1.5252 -5.2129 5.9123 H 0 0 0 0 0 0 -0.1933 -5.5055 5.9460 H 0 0 0 0 0 0 -2.6992 -8.2965 6.8454 H 0 0 0 0 0 0 -2.6211 -11.9466 9.0500 H 0 0 0 0 0 0 -1.4309 0.1092 0.2101 H 0 0 0 0 0 0 0.0516 -0.3637 -0.5859 H 0 0 0 0 0 0 -2.0049 2.4874 0.3363 H 0 0 0 0 0 0 -1.4593 4.8245 -0.2629 H 0 0 0 0 0 0 0.7935 5.4023 -1.1322 H 0 0 0 0 0 0 2.5124 3.6345 -1.4181 H 0 0 0 0 0 0 1.9998 1.2878 -0.8324 H 0 0 0 0 0 0 0.2437 -0.0697 1.5200 N 0 3 1 0 0 0 1.1950 0.2678 1.4653 H 0 0 0 0 0 0 -3.0007 -10.0051 8.1551 N 0 3 0 0 0 0 -3.8360 -9.7139 8.6569 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 54 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 13 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 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 45 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 56 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 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 49 1 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 27 53 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC04004468 > 54_R_2_21_1_55 > 41.8265 > 7.23168e-05 > 1 > 54_R_2_21_1_55 > 54_R_2_21_1_55 > ZINC04004468-631 $$$$ ZINC04056952 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.6144 3.4722 9.0984 C 0 0 0 0 0 0 -5.4039 2.8059 8.8262 C 0 0 0 0 0 0 -4.2099 3.5400 8.6942 C 0 0 0 0 0 0 -4.2245 4.9430 8.8454 C 0 0 0 0 0 0 -5.4391 5.6106 9.1089 C 0 0 0 0 0 0 -6.6328 4.8741 9.2351 C 0 0 0 0 0 0 -3.0189 5.6703 8.7747 N 0 0 0 0 0 0 -2.3431 6.2306 9.7925 C 0 0 0 0 0 0 -1.2288 6.8303 9.3642 N 0 0 0 0 0 0 -1.1924 6.6323 7.9888 N 0 0 0 0 0 0 -2.2864 5.9266 7.6794 C 0 0 0 0 0 0 -2.7429 5.3951 6.0616 S 0 0 0 0 0 0 -1.2437 5.9146 5.1572 C 0 0 0 0 0 0 -1.2280 5.5367 3.6761 C 0 0 0 0 0 0 -0.2469 5.8027 2.9867 O 0 0 0 0 0 0 -2.3016 4.9093 3.1835 N 0 0 0 0 0 0 -2.4213 4.3915 1.8287 C 0 0 0 0 0 0 -1.9172 2.9438 1.7771 C 0 0 2 0 0 0 -0.8806 2.8852 2.1170 H 0 0 0 0 0 0 -2.0523 2.2751 0.4113 C 0 0 0 0 0 0 -2.1982 0.7964 0.7471 C 0 0 0 0 0 0 -2.4277 0.7730 2.2609 C 0 0 0 0 0 0 -2.7267 2.1187 2.6003 O 0 0 0 0 0 0 -2.7700 6.1949 11.2309 C 0 0 0 0 0 0 -2.4394 4.8986 11.9562 C 0 0 0 0 0 0 -1.3564 4.7611 12.7633 C 0 0 0 0 0 0 -1.0850 3.4897 13.4312 C 0 0 0 0 0 0 -0.1407 3.2668 14.1835 O 0 0 0 0 0 0 -2.0072 2.4799 13.1613 N 0 0 0 0 0 0 -1.8505 1.5861 13.6000 H 0 0 0 0 0 0 -3.1145 2.6058 12.3363 C 0 0 0 0 0 0 -3.8829 1.6752 12.1324 O 0 0 0 0 0 0 -3.3135 3.8455 11.7439 N 0 0 0 0 0 0 -4.1223 3.9103 11.1378 H 0 0 0 0 0 0 -7.5305 2.9064 9.1969 H 0 0 0 0 0 0 -5.3901 1.7300 8.7206 H 0 0 0 0 0 0 -3.2830 3.0206 8.4923 H 0 0 0 0 0 0 -5.4598 6.6861 9.2160 H 0 0 0 0 0 0 -7.5646 5.3838 9.4359 H 0 0 0 0 0 0 -0.3680 5.4666 5.6281 H 0 0 0 0 0 0 -1.1309 6.9963 5.2373 H 0 0 0 0 0 0 -3.0349 4.6761 3.8383 H 0 0 0 0 0 0 -1.8643 5.0144 1.1261 H 0 0 0 0 0 0 -3.4683 4.4393 1.5290 H 0 0 0 0 0 0 -1.2011 2.4834 -0.2376 H 0 0 0 0 0 0 -2.9535 2.6246 -0.0940 H 0 0 0 0 0 0 -1.3058 0.2283 0.4821 H 0 0 0 0 0 0 -3.0434 0.3625 0.2117 H 0 0 0 0 0 0 -3.2344 0.1008 2.5545 H 0 0 0 0 0 0 -1.5206 0.4642 2.7831 H 0 0 0 0 0 0 -2.2973 7.0286 11.7521 H 0 0 0 0 0 0 -3.8411 6.3853 11.2931 H 0 0 0 0 0 0 -0.6772 5.5874 12.9193 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 11 1 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 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 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 19 1 0 0 0 18 23 1 0 0 0 18 20 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 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 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 33 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 M END > ZINC04056952 > 18_S_23_17_20_19 > -27.7228 > 5.8846e-05 > 1 > 18_S_23_17_20_19 > 18_S_23_17_20_19 > ZINC04056952-632 $$$$ ZINC04128141 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -10.3700 4.6990 -4.5065 C 0 0 0 0 0 0 -9.6041 3.3667 -4.5731 C 0 0 0 0 0 0 -10.0813 2.5385 -5.7761 C 0 0 0 0 0 0 -8.0753 3.5659 -4.6200 C 0 0 0 0 0 0 -7.4826 4.1579 -3.3300 C 0 0 0 0 0 0 -6.0316 4.2489 -3.4218 N 0 0 0 0 0 0 -5.2547 4.7013 -2.4320 C 0 0 0 0 0 0 -5.7100 5.0823 -1.3563 O 0 0 0 0 0 0 -3.7496 4.7360 -2.7042 C 0 0 0 0 0 0 -2.9524 4.9561 -1.4826 N 0 0 0 0 0 0 -2.9859 3.8677 -0.4889 C 0 0 0 0 0 0 -1.6304 3.2305 -0.2094 C 0 0 0 0 0 0 -0.9348 2.5418 -1.2199 C 0 0 0 0 0 0 0.3123 1.9737 -0.9148 C 0 0 0 0 0 0 0.8107 2.1131 0.3918 C 0 0 0 0 0 0 0.1506 2.7666 1.3654 N 0 0 0 0 0 0 -1.0410 3.3196 1.0675 C 0 0 0 0 0 0 -2.2144 6.0721 -1.2535 C 0 0 0 0 0 0 -1.8147 6.3696 -0.1259 O 0 0 0 0 0 0 -1.8336 6.9402 -2.3968 C 0 0 0 0 0 0 -1.2962 6.7436 -3.6486 C 0 0 0 0 0 0 -1.1164 7.9991 -4.3579 C 0 0 0 0 0 0 -1.4743 9.0747 -3.6754 N 0 0 0 0 0 0 -2.0104 8.6417 -2.1462 S 0 0 0 0 0 0 -0.5602 8.1537 -5.7513 C 0 0 0 0 0 0 -0.1609 7.2250 -6.4503 O 0 0 0 0 0 0 -0.5246 9.4069 -6.1952 N 0 0 0 0 0 0 -0.9469 5.4892 -4.2004 N 0 0 0 0 0 0 -11.4477 4.5315 -4.5034 H 0 0 0 0 0 0 -10.1353 5.2576 -3.6006 H 0 0 0 0 0 0 -10.1386 5.3360 -5.3609 H 0 0 0 0 0 0 -9.8443 2.7970 -3.6736 H 0 0 0 0 0 0 -9.5904 1.5652 -5.8077 H 0 0 0 0 0 0 -11.1557 2.3571 -5.7289 H 0 0 0 0 0 0 -9.8727 3.0466 -6.7183 H 0 0 0 0 0 0 -7.8157 4.1972 -5.4713 H 0 0 0 0 0 0 -7.6032 2.5992 -4.8030 H 0 0 0 0 0 0 -7.7517 3.5393 -2.4715 H 0 0 0 0 0 0 -7.8839 5.1546 -3.1407 H 0 0 0 0 0 0 -5.5954 3.9667 -4.2859 H 0 0 0 0 0 0 -3.6043 5.4951 -3.4693 H 0 0 0 0 0 0 -3.4391 3.7922 -3.1528 H 0 0 0 0 0 0 -3.6644 3.0717 -0.7970 H 0 0 0 0 0 0 -3.4055 4.2615 0.4394 H 0 0 0 0 0 0 -1.3491 2.4510 -2.2133 H 0 0 0 0 0 0 0.8786 1.4376 -1.6615 H 0 0 0 0 0 0 1.7649 1.6857 0.6625 H 0 0 0 0 0 0 -1.5380 3.8425 1.8715 H 0 0 0 0 0 0 -0.8597 10.1144 -5.5557 H 0 0 0 0 0 0 -0.1639 9.6103 -7.1105 H 0 0 0 0 0 0 -0.5060 4.8233 -3.5809 H 0 0 0 0 0 0 -0.4736 5.5476 -5.1008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 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 7 8 2 0 0 0 7 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 18 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 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 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 48 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04128141 > -4.06694 > 5.64735e-05 > 1 > ZINC04128141-633 $$$$ ZINC04142153 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.1888 -3.3323 5.3922 C 0 0 0 0 0 0 1.1234 -2.4595 4.8020 C 0 0 0 0 0 0 0.6938 -1.2373 4.2487 C 0 0 0 0 0 0 -0.6726 -0.8859 4.2786 C 0 0 0 0 0 0 -1.6044 -1.7594 4.8771 C 0 0 0 0 0 0 -1.1748 -2.9817 5.4306 C 0 0 0 0 0 0 -1.1347 0.4373 3.6989 C 0 0 0 0 0 0 -0.5313 0.7066 2.4455 O 0 0 0 0 0 0 -0.8171 1.8532 1.8136 C 0 0 0 0 0 0 -1.6146 2.6896 2.2399 O 0 0 0 0 0 0 -0.1024 1.9313 0.6147 N 0 0 0 0 0 0 0.7319 0.8544 0.0752 C 0 0 0 0 0 0 1.1661 1.3134 -1.3176 C 0 0 0 0 0 0 1.0240 2.8269 -1.2870 C 0 0 0 0 0 0 -0.1081 3.0978 -0.2802 C 0 0 2 0 0 0 -1.0667 3.1031 -0.8009 H 0 0 0 0 0 0 0.0994 4.4340 0.4611 C 0 0 0 0 0 0 1.1490 4.6587 1.0615 O 0 0 0 0 0 0 -0.9139 5.3067 0.4305 N 0 0 0 0 0 0 -0.9239 6.5785 1.1426 C 0 0 0 0 0 0 -1.1992 6.3787 2.6433 C 0 0 0 0 0 0 -1.2469 7.6965 3.3927 C 0 0 0 0 0 0 -0.0459 8.3105 3.8101 C 0 0 0 0 0 0 -0.0822 9.5383 4.5012 C 0 0 0 0 0 0 -1.3229 10.1481 4.7697 C 0 0 0 0 0 0 -2.5249 9.5403 4.3608 C 0 0 0 0 0 0 -2.4868 8.3131 3.6690 C 0 0 0 0 0 0 -1.3904 11.6973 5.6646 S 0 0 0 0 0 0 -0.0548 11.9986 6.1960 O 0 0 0 0 0 0 -2.1423 12.6845 4.8798 O 0 0 0 0 0 0 -2.3534 11.3111 7.0101 N 0 0 0 0 0 0 0.5184 -4.2697 5.8170 H 0 0 0 0 0 0 2.1701 -2.7262 4.7744 H 0 0 0 0 0 0 1.4137 -0.5686 3.7984 H 0 0 0 0 0 0 -2.6516 -1.4954 4.9122 H 0 0 0 0 0 0 -1.8912 -3.6504 5.8859 H 0 0 0 0 0 0 -0.8888 1.2326 4.4042 H 0 0 0 0 0 0 -2.2198 0.4271 3.5856 H 0 0 0 0 0 0 0.1975 -0.0963 0.0342 H 0 0 0 0 0 0 1.6010 0.7254 0.7228 H 0 0 0 0 0 0 2.1737 0.9853 -1.5759 H 0 0 0 0 0 0 0.4838 0.9022 -2.0629 H 0 0 0 0 0 0 1.9664 3.2590 -0.9445 H 0 0 0 0 0 0 0.8148 3.2473 -2.2709 H 0 0 0 0 0 0 -1.7579 5.0263 -0.0431 H 0 0 0 0 0 0 0.0282 7.0927 0.9966 H 0 0 0 0 0 0 -1.6925 7.2155 0.7045 H 0 0 0 0 0 0 -2.1388 5.8432 2.7869 H 0 0 0 0 0 0 -0.4253 5.7515 3.0894 H 0 0 0 0 0 0 0.9056 7.8416 3.5995 H 0 0 0 0 0 0 0.8325 10.0145 4.8236 H 0 0 0 0 0 0 -3.4649 10.0255 4.5811 H 0 0 0 0 0 0 -3.4106 7.8498 3.3530 H 0 0 0 0 0 0 -1.8002 10.7462 7.6502 H 0 0 0 0 0 0 -2.6351 12.1821 7.4540 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 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 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 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 > ZINC04142153 > 15_R_11_17_14_16 > -32.5396 > 0.000106606 > 1 > 15_R_11_17_14_16 > 15_R_11_17_14_16 > ZINC04142153-634 $$$$ ZINC04161144 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 4.6141 1.7645 -0.8503 C 0 0 0 0 0 0 3.8225 0.5976 -0.2414 C 0 0 0 0 0 0 4.4258 0.1351 1.0931 C 0 0 0 0 0 0 2.3465 0.9414 -0.0968 C 0 0 0 0 0 0 1.3771 0.2065 -0.8107 C 0 0 0 0 0 0 0.0105 0.5180 -0.6821 C 0 0 0 0 0 0 -0.4072 1.5693 0.1649 C 0 0 0 0 0 0 0.5651 2.3066 0.8785 C 0 0 0 0 0 0 1.9314 1.9921 0.7492 C 0 0 0 0 0 0 -1.7945 1.9071 0.2611 N 0 0 0 0 0 0 -2.1456 3.2968 -0.0861 C 0 0 0 0 0 0 -1.9578 3.5575 -1.5837 C 0 0 0 0 0 0 -2.2245 2.6734 -2.3972 O 0 0 0 0 0 0 -1.5218 4.7797 -1.9326 N 0 0 0 0 0 0 -1.2458 5.2996 -3.2758 C 0 0 0 0 0 0 -2.5270 5.3022 -4.1342 C 0 0 0 0 0 0 -0.7578 6.7488 -3.1070 C 0 0 0 0 0 0 -0.1347 4.4768 -3.9594 C 0 0 0 0 0 0 -2.6811 1.0027 0.7627 C 0 0 0 0 0 0 -2.3098 -0.0653 1.2583 O 0 0 0 0 0 0 -4.1396 1.3061 0.7895 C 0 0 0 0 0 0 -5.1014 1.7452 -0.0950 C 0 0 0 0 0 0 -6.4158 1.8091 0.5233 C 0 0 0 0 0 0 -6.4487 1.4311 1.7907 N 0 0 0 0 0 0 -4.9251 0.9476 2.2898 S 0 0 0 0 0 0 -7.6939 2.2552 -0.1462 C 0 0 0 0 0 0 -7.7722 2.7122 -1.2841 O 0 0 0 0 0 0 -8.7843 2.1124 0.6023 N 0 0 0 0 0 0 -4.8897 2.0851 -1.4475 N 0 0 0 0 0 0 4.5944 2.6450 -0.2080 H 0 0 0 0 0 0 5.6580 1.4919 -1.0063 H 0 0 0 0 0 0 4.2007 2.0506 -1.8181 H 0 0 0 0 0 0 3.9008 -0.2403 -0.9359 H 0 0 0 0 0 0 3.8793 -0.7214 1.4896 H 0 0 0 0 0 0 5.4661 -0.1670 0.9707 H 0 0 0 0 0 0 4.3965 0.9232 1.8455 H 0 0 0 0 0 0 1.6734 -0.6011 -1.4641 H 0 0 0 0 0 0 -0.7186 -0.0488 -1.2442 H 0 0 0 0 0 0 0.2752 3.1071 1.5421 H 0 0 0 0 0 0 2.6621 2.5597 1.3060 H 0 0 0 0 0 0 -3.1621 3.5750 0.1845 H 0 0 0 0 0 0 -1.5157 3.9806 0.4805 H 0 0 0 0 0 0 -1.3463 5.4199 -1.1749 H 0 0 0 0 0 0 -3.3346 5.8512 -3.6491 H 0 0 0 0 0 0 -2.3514 5.7666 -5.1051 H 0 0 0 0 0 0 -2.8895 4.2921 -4.3283 H 0 0 0 0 0 0 0.1507 6.8000 -2.5053 H 0 0 0 0 0 0 -0.5308 7.2033 -4.0724 H 0 0 0 0 0 0 -1.5114 7.3739 -2.6260 H 0 0 0 0 0 0 -0.4471 3.4491 -4.1489 H 0 0 0 0 0 0 0.1404 4.9066 -4.9230 H 0 0 0 0 0 0 0.7677 4.4349 -3.3484 H 0 0 0 0 0 0 -8.6405 1.7305 1.5267 H 0 0 0 0 0 0 -9.6835 2.3738 0.2391 H 0 0 0 0 0 0 -3.9807 2.0591 -1.9131 H 0 0 0 0 0 0 -5.6725 2.3748 -2.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 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 19 1 0 0 0 11 12 1 0 0 0 11 41 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 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 44 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 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 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 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC04161144 > 39.1325 > 8.00687e-05 > 1 > ZINC04161144-635 $$$$ ZINC04161152 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 5.6083 -5.1689 -1.8718 C 0 0 0 0 0 0 4.1745 -4.7008 -1.5677 C 0 0 0 0 0 0 3.8782 -3.2557 -2.0542 C 0 0 1 0 0 0 4.0949 -3.2588 -3.1243 H 0 0 0 0 0 0 2.3842 -2.9579 -1.8499 C 0 0 0 0 0 0 1.8727 -3.1229 -0.7442 O 0 0 0 0 0 0 1.7240 -2.4775 -2.9154 N 0 0 0 0 0 0 0.3297 -2.0373 -3.0085 C 0 0 0 0 0 0 0.0773 -0.8460 -2.0620 C 0 0 0 0 0 0 0.0990 -1.5781 -4.4582 C 0 0 0 0 0 0 -0.6337 -3.1987 -2.6917 C 0 0 0 0 0 0 4.6293 -2.1750 -1.3534 N 0 0 0 0 0 0 5.0151 -2.3808 0.0704 C 0 0 0 0 0 0 6.2175 -1.6100 0.6058 C 0 0 0 0 0 0 7.4507 -1.6425 -0.0811 C 0 0 0 0 0 0 8.5528 -0.9151 0.4075 C 0 0 0 0 0 0 8.4328 -0.1628 1.5914 C 0 0 0 0 0 0 7.2117 -0.1445 2.2917 C 0 0 0 0 0 0 6.1087 -0.8710 1.8036 C 0 0 0 0 0 0 4.7742 -1.0035 -2.0416 C 0 0 0 0 0 0 4.6804 -0.9499 -3.2720 O 0 0 0 0 0 0 4.9363 0.2737 -1.3087 C 0 0 0 0 0 0 5.8508 1.2981 -1.3408 C 0 0 0 0 0 0 5.5137 2.3441 -0.3914 C 0 0 0 0 0 0 4.3825 2.1476 0.2702 N 0 0 0 0 0 0 3.6675 0.7112 -0.2155 S 0 0 0 0 0 0 6.3185 3.5925 -0.1298 C 0 0 0 0 0 0 7.3018 3.9464 -0.7767 O 0 0 0 0 0 0 5.8816 4.3214 0.8936 N 0 0 0 0 0 0 6.9922 1.3423 -2.1712 N 0 0 0 0 0 0 5.7568 -6.1977 -1.5424 H 0 0 0 0 0 0 5.8140 -5.1339 -2.9420 H 0 0 0 0 0 0 6.3577 -4.5543 -1.3737 H 0 0 0 0 0 0 3.9277 -4.8438 -0.5151 H 0 0 0 0 0 0 3.4974 -5.3790 -2.0900 H 0 0 0 0 0 0 2.2834 -2.3430 -3.7456 H 0 0 0 0 0 0 0.7730 -0.0280 -2.2531 H 0 0 0 0 0 0 -0.9325 -0.4526 -2.1826 H 0 0 0 0 0 0 0.1846 -1.1288 -1.0142 H 0 0 0 0 0 0 0.2684 -2.3884 -5.1686 H 0 0 0 0 0 0 -0.9241 -1.2290 -4.6044 H 0 0 0 0 0 0 0.7626 -0.7557 -4.7297 H 0 0 0 0 0 0 -0.5434 -3.5320 -1.6573 H 0 0 0 0 0 0 -1.6724 -2.9014 -2.8392 H 0 0 0 0 0 0 -0.4454 -4.0615 -3.3314 H 0 0 0 0 0 0 5.2626 -3.4134 0.2924 H 0 0 0 0 0 0 4.1401 -2.1585 0.6827 H 0 0 0 0 0 0 7.5525 -2.2089 -0.9954 H 0 0 0 0 0 0 9.4882 -0.9260 -0.1326 H 0 0 0 0 0 0 9.2776 0.4002 1.9605 H 0 0 0 0 0 0 7.1199 0.4304 3.2015 H 0 0 0 0 0 0 5.1746 -0.8428 2.3461 H 0 0 0 0 0 0 5.0598 3.9717 1.3657 H 0 0 0 0 0 0 6.3531 5.1717 1.1450 H 0 0 0 0 0 0 7.0064 0.8127 -3.0319 H 0 0 0 0 0 0 7.5300 2.2046 -2.1827 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 5 1 0 0 0 3 12 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 52 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 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 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04161152 > 3_S_12_5_2_4 > 35.1653 > 9.14155e-05 > 1 > 3_S_12_5_2_4 > 3_S_12_5_2_4 > ZINC04161152-636 $$$$ ZINC04161158 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.3822 3.0087 -1.5694 C 0 0 0 0 0 0 3.8815 3.0304 -0.1155 C 0 0 0 0 0 0 2.7842 1.9714 0.1901 C 0 0 1 0 0 0 3.1648 1.0141 -0.1712 H 0 0 0 0 0 0 2.6057 1.8543 1.7177 C 0 0 0 0 0 0 1.7274 2.4967 2.2936 O 0 0 0 0 0 0 3.4548 1.0301 2.3537 N 0 0 0 0 0 0 3.5191 0.7067 3.7823 C 0 0 0 0 0 0 2.2049 0.0495 4.2507 C 0 0 0 0 0 0 4.6699 -0.2976 3.9656 C 0 0 0 0 0 0 3.8220 1.9693 4.6141 C 0 0 0 0 0 0 1.4656 2.2314 -0.4498 N 0 0 0 0 0 0 1.1231 3.5226 -0.9701 C 0 0 0 0 0 0 0.8146 3.6655 -2.3440 C 0 0 0 0 0 0 0.4650 4.9242 -2.8692 C 0 0 0 0 0 0 0.4170 6.0506 -2.0267 C 0 0 0 0 0 0 0.7179 5.9172 -0.6583 C 0 0 0 0 0 0 1.0694 4.6598 -0.1317 C 0 0 0 0 0 0 0.5762 1.2025 -0.4916 C 0 0 0 0 0 0 0.9326 0.0200 -0.5068 O 0 0 0 0 0 0 -0.8677 1.5294 -0.5394 C 0 0 0 0 0 0 -1.7129 2.2838 0.2381 C 0 0 0 0 0 0 -3.0699 2.2666 -0.2790 C 0 0 0 0 0 0 -3.2379 1.5192 -1.3606 N 0 0 0 0 0 0 -1.7916 0.7881 -1.7949 S 0 0 0 0 0 0 -4.2521 2.9982 0.3084 C 0 0 0 0 0 0 -4.2222 3.6932 1.3214 O 0 0 0 0 0 0 -5.3861 2.8380 -0.3685 N 0 0 0 0 0 0 -1.3357 2.9791 1.4087 N 0 0 0 0 0 0 4.7631 2.0247 -1.8439 H 0 0 0 0 0 0 3.5947 3.2696 -2.2750 H 0 0 0 0 0 0 5.1910 3.7265 -1.7088 H 0 0 0 0 0 0 3.5674 4.0356 0.1608 H 0 0 0 0 0 0 4.7457 2.8330 0.5207 H 0 0 0 0 0 0 4.1196 0.5514 1.7664 H 0 0 0 0 0 0 1.9571 -0.8255 3.6487 H 0 0 0 0 0 0 2.2730 -0.2754 5.2893 H 0 0 0 0 0 0 1.3605 0.7370 4.1890 H 0 0 0 0 0 0 5.6250 0.1215 3.6463 H 0 0 0 0 0 0 4.7782 -0.5869 5.0119 H 0 0 0 0 0 0 4.5004 -1.2117 3.3947 H 0 0 0 0 0 0 3.0121 2.6975 4.5582 H 0 0 0 0 0 0 3.9550 1.7250 5.6685 H 0 0 0 0 0 0 4.7320 2.4650 4.2747 H 0 0 0 0 0 0 0.8479 2.8106 -3.0040 H 0 0 0 0 0 0 0.2306 5.0255 -3.9189 H 0 0 0 0 0 0 0.1439 7.0160 -2.4278 H 0 0 0 0 0 0 0.6711 6.7778 -0.0070 H 0 0 0 0 0 0 1.2791 4.5737 0.9244 H 0 0 0 0 0 0 -5.3321 2.2482 -1.1869 H 0 0 0 0 0 0 -6.2284 3.2851 -0.0539 H 0 0 0 0 0 0 -0.4104 2.9097 1.8256 H 0 0 0 0 0 0 -2.0324 3.4904 1.9423 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 4 1 0 0 0 3 5 1 0 0 0 3 12 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 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 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 47 1 0 0 0 17 18 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 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 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04161158 > 3_S_12_5_2_4 > 56.5153 > 0.000132914 > 1 > 3_S_12_5_2_4 > 3_S_12_5_2_4 > ZINC04161158-637 $$$$ ZINC04161179 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -8.9413 1.8272 -2.1771 C 0 0 0 0 0 0 -8.4277 0.3829 -2.0494 C 0 0 0 0 0 0 -9.3234 -0.5730 -2.8525 C 0 0 0 0 0 0 -6.9535 0.2405 -2.4803 C 0 0 0 0 0 0 -5.9604 0.9661 -1.5568 C 0 0 0 0 0 0 -4.5885 0.7321 -1.9866 N 0 0 0 0 0 0 -3.5230 1.2385 -1.3568 C 0 0 0 0 0 0 -3.6236 1.9332 -0.3481 O 0 0 0 0 0 0 -2.1522 0.9254 -1.9655 C 0 0 0 0 0 0 -1.0155 1.4607 -1.1923 N 0 0 0 0 0 0 -0.7307 0.7654 0.0800 C 0 0 0 0 0 0 -0.2639 1.6439 1.2032 C 0 0 0 0 0 0 0.7489 1.5491 2.1171 C 0 0 0 0 0 0 0.6612 2.7098 2.9351 C 0 0 0 0 0 0 -0.4036 3.4234 2.4633 C 0 0 0 0 0 0 -0.9811 2.7838 1.4117 O 0 0 0 0 0 0 -0.1658 2.3955 -1.6908 C 0 0 0 0 0 0 1.0014 2.4836 -1.3027 O 0 0 0 0 0 0 -0.6272 3.3159 -2.7659 C 0 0 0 0 0 0 -1.7304 4.1044 -3.0093 C 0 0 0 0 0 0 -1.6021 4.8423 -4.2552 C 0 0 0 0 0 0 -0.4673 4.6370 -4.9042 N 0 0 0 0 0 0 0.5120 3.5882 -4.0400 S 0 0 0 0 0 0 -2.6247 5.7878 -4.8384 C 0 0 0 0 0 0 -3.7519 5.9749 -4.3863 O 0 0 0 0 0 0 -2.2117 6.4432 -5.9199 N 0 0 0 0 0 0 -2.8576 4.2299 -2.1707 N 0 0 0 0 0 0 -9.9926 1.8960 -1.8950 H 0 0 0 0 0 0 -8.3953 2.5114 -1.5277 H 0 0 0 0 0 0 -8.8503 2.1948 -3.1998 H 0 0 0 0 0 0 -8.5038 0.0919 -1.0003 H 0 0 0 0 0 0 -9.0089 -1.6098 -2.7285 H 0 0 0 0 0 0 -10.3618 -0.5088 -2.5252 H 0 0 0 0 0 0 -9.2976 -0.3428 -3.9182 H 0 0 0 0 0 0 -6.8369 0.5993 -3.5042 H 0 0 0 0 0 0 -6.6955 -0.8195 -2.4975 H 0 0 0 0 0 0 -6.0799 0.6235 -0.5272 H 0 0 0 0 0 0 -6.1464 2.0413 -1.5571 H 0 0 0 0 0 0 -4.4440 0.1916 -2.8244 H 0 0 0 0 0 0 -2.1476 1.2605 -3.0029 H 0 0 0 0 0 0 -2.0438 -0.1584 -2.0119 H 0 0 0 0 0 0 -1.6051 0.2123 0.4225 H 0 0 0 0 0 0 0.0344 0.0147 -0.1197 H 0 0 0 0 0 0 1.4695 0.7473 2.1826 H 0 0 0 0 0 0 1.2971 2.9894 3.7621 H 0 0 0 0 0 0 -0.8673 4.3587 2.7418 H 0 0 0 0 0 0 -1.2735 6.2356 -6.2324 H 0 0 0 0 0 0 -2.8189 7.1026 -6.3730 H 0 0 0 0 0 0 -2.9721 3.7278 -1.2914 H 0 0 0 0 0 0 -3.6145 4.8592 -2.4232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 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 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 17 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 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 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 27 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 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04161179 > 16.199 > 6.90681e-05 > 1 > ZINC04161179-638 $$$$ ZINC04161186 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -4.2796 3.8949 0.3362 C 0 0 0 0 0 0 -2.8592 3.5402 0.8037 C 0 0 0 0 0 0 -2.2074 2.3805 0.0021 C 0 0 1 0 0 0 -2.3031 2.6569 -1.0494 H 0 0 0 0 0 0 -0.6773 2.3038 0.1646 C 0 0 0 0 0 0 -0.1362 1.3428 0.7071 O 0 0 0 0 0 0 0.0291 3.3307 -0.3230 N 0 0 0 0 0 0 1.4815 3.4185 -0.2603 C 0 0 0 0 0 0 1.9741 4.7440 -0.8652 C 0 0 0 0 0 0 3.4999 4.9481 -0.7684 C 0 0 0 0 0 0 4.2842 3.9451 -1.6316 C 0 0 0 0 0 0 3.8806 6.3876 -1.1473 C 0 0 0 0 0 0 -2.8950 1.0837 0.2435 N 0 0 0 0 0 0 -2.7731 0.5159 1.6103 C 0 0 0 0 0 0 -4.0479 0.0416 2.2411 C 0 0 0 0 0 0 -5.2507 0.6354 2.5078 C 0 0 0 0 0 0 -6.0731 -0.3687 3.0891 C 0 0 0 0 0 0 -5.3091 -1.4994 3.1399 C 0 0 0 0 0 0 -4.0700 -1.2637 2.6309 O 0 0 0 0 0 0 -3.7161 0.5769 -0.7184 C 0 0 0 0 0 0 -4.0739 1.2366 -1.6980 O 0 0 0 0 0 0 -4.1725 -0.8325 -0.6299 C 0 0 0 0 0 0 -5.3990 -1.4502 -0.6737 C 0 0 0 0 0 0 -5.2768 -2.8933 -0.5662 C 0 0 0 0 0 0 -4.0318 -3.3389 -0.4909 N 0 0 0 0 0 0 -2.9522 -2.0579 -0.5513 S 0 0 0 0 0 0 -6.4182 -3.8792 -0.5497 C 0 0 0 0 0 0 -7.6002 -3.5931 -0.7267 O 0 0 0 0 0 0 -6.0520 -5.1369 -0.3177 N 0 0 0 0 0 0 -6.6382 -0.7838 -0.7923 N 0 0 0 0 0 0 -4.2921 4.1678 -0.7197 H 0 0 0 0 0 0 -4.9682 3.0604 0.4663 H 0 0 0 0 0 0 -4.6771 4.7384 0.9011 H 0 0 0 0 0 0 -2.8749 3.3198 1.8706 H 0 0 0 0 0 0 -2.2481 4.4386 0.7092 H 0 0 0 0 0 0 -0.4720 4.0830 -0.7695 H 0 0 0 0 0 0 1.8035 3.3346 0.7795 H 0 0 0 0 0 0 1.9060 2.5668 -0.7939 H 0 0 0 0 0 0 1.6621 4.8141 -1.9085 H 0 0 0 0 0 0 1.4786 5.5646 -0.3439 H 0 0 0 0 0 0 3.7965 4.7990 0.2713 H 0 0 0 0 0 0 5.3574 4.1289 -1.5681 H 0 0 0 0 0 0 4.1208 2.9169 -1.3092 H 0 0 0 0 0 0 4.0002 4.0146 -2.6822 H 0 0 0 0 0 0 3.3771 7.1129 -0.5072 H 0 0 0 0 0 0 4.9534 6.5529 -1.0414 H 0 0 0 0 0 0 3.6116 6.6128 -2.1800 H 0 0 0 0 0 0 -2.0656 -0.3125 1.5663 H 0 0 0 0 0 0 -2.3075 1.2269 2.2907 H 0 0 0 0 0 0 -5.5140 1.6614 2.2985 H 0 0 0 0 0 0 -7.0975 -0.2785 3.4197 H 0 0 0 0 0 0 -5.4826 -2.5084 3.4848 H 0 0 0 0 0 0 -5.0608 -5.2920 -0.1968 H 0 0 0 0 0 0 -6.7406 -5.8673 -0.2915 H 0 0 0 0 0 0 -6.6652 0.1312 -1.2218 H 0 0 0 0 0 0 -7.4630 -1.3570 -0.9463 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 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 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 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 41 1 0 0 0 11 42 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 12 47 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 48 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 51 1 0 0 0 18 19 1 0 0 0 18 52 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 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 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04161186 > 3_S_13_5_2_4 > 29.1943 > 8.75638e-05 > 1 > 3_S_13_5_2_4 > 3_S_13_5_2_4 > ZINC04161186-639 $$$$ ZINC04161213 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.7363 -0.3937 -2.2497 C 0 0 0 0 0 0 6.3778 0.5961 -1.2645 C 0 0 0 0 0 0 5.7660 0.5445 0.1623 C 0 0 1 0 0 0 5.7963 -0.5050 0.4602 H 0 0 0 0 0 0 6.6560 1.1975 1.2368 C 0 0 0 0 0 0 6.2921 2.2001 1.8478 O 0 0 0 0 0 0 7.8373 0.6105 1.4686 N 0 0 0 0 0 0 8.8273 1.0737 2.4344 C 0 0 0 0 0 0 9.7743 2.1153 1.8021 C 0 0 0 0 0 0 11.1822 1.5085 1.8365 C 0 0 0 0 0 0 10.9669 0.0049 1.9918 C 0 0 0 0 0 0 9.7219 -0.0960 2.8706 C 0 0 0 0 0 0 4.3603 1.0304 0.1812 N 0 0 0 0 0 0 4.1564 2.4732 -0.1052 C 0 0 0 0 0 0 3.0876 2.8001 -1.1046 C 0 0 0 0 0 0 2.8565 2.4273 -2.4001 C 0 0 0 0 0 0 1.6403 3.0549 -2.7866 C 0 0 0 0 0 0 1.2225 3.7693 -1.7005 C 0 0 0 0 0 0 2.0972 3.6278 -0.6686 O 0 0 0 0 0 0 3.3458 0.1276 0.2911 C 0 0 0 0 0 0 3.5260 -1.0878 0.1758 O 0 0 0 0 0 0 1.9734 0.5964 0.6061 C 0 0 0 0 0 0 0.7382 0.4066 0.0352 C 0 0 0 0 0 0 -0.3069 1.0870 0.7796 C 0 0 0 0 0 0 0.1091 1.7141 1.8696 N 0 0 0 0 0 0 1.7628 1.5148 2.0583 S 0 0 0 0 0 0 -1.7720 1.1165 0.4222 C 0 0 0 0 0 0 -2.2873 0.4815 -0.4952 O 0 0 0 0 0 0 -2.5079 1.9115 1.1942 N 0 0 0 0 0 0 0.4937 -0.3401 -1.1380 N 0 0 0 0 0 0 6.2253 -0.3477 -3.2230 H 0 0 0 0 0 0 5.8148 -1.4195 -1.8875 H 0 0 0 0 0 0 4.6786 -0.1818 -2.4045 H 0 0 0 0 0 0 6.3249 1.6026 -1.6783 H 0 0 0 0 0 0 7.4428 0.3663 -1.2148 H 0 0 0 0 0 0 8.0668 -0.2116 0.9326 H 0 0 0 0 0 0 8.3203 1.4910 3.3079 H 0 0 0 0 0 0 9.4879 2.3404 0.7735 H 0 0 0 0 0 0 9.7434 3.0598 2.3472 H 0 0 0 0 0 0 11.7220 1.8902 2.7045 H 0 0 0 0 0 0 11.7675 1.7586 0.9508 H 0 0 0 0 0 0 11.8305 -0.5006 2.4257 H 0 0 0 0 0 0 10.7719 -0.4445 1.0171 H 0 0 0 0 0 0 10.0107 0.0452 3.9135 H 0 0 0 0 0 0 9.2345 -1.0699 2.8057 H 0 0 0 0 0 0 3.9299 2.9724 0.8373 H 0 0 0 0 0 0 5.0808 2.9419 -0.4384 H 0 0 0 0 0 0 3.4765 1.7727 -2.9939 H 0 0 0 0 0 0 1.1299 2.9853 -3.7361 H 0 0 0 0 0 0 0.3674 4.3978 -1.4982 H 0 0 0 0 0 0 -2.0126 2.3878 1.9351 H 0 0 0 0 0 0 -3.4963 1.9949 1.0372 H 0 0 0 0 0 0 -0.4761 -0.5161 -1.3851 H 0 0 0 0 0 0 1.1426 -1.0698 -1.4005 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 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 36 1 0 0 0 8 12 1 0 0 0 8 9 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 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 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 46 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 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 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 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 M END > ZINC04161213 > 3_S_13_5_2_4 > 39.6803 > 8.92548e-05 > 1 > 3_S_13_5_2_4 > 3_S_13_5_2_4 > ZINC04161213-640 $$$$ ZINC04161215 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6328 4.4457 1.4394 C 0 0 0 0 0 0 -2.9348 3.9183 0.0268 C 0 0 0 0 0 0 -3.3713 2.4254 -0.0087 C 0 0 1 0 0 0 -4.1751 2.3173 0.7221 H 0 0 0 0 0 0 -3.9634 2.1054 -1.3965 C 0 0 0 0 0 0 -3.2790 1.5670 -2.2670 O 0 0 0 0 0 0 -5.2407 2.4533 -1.5977 N 0 0 0 0 0 0 -5.9793 2.2481 -2.8390 C 0 0 0 0 0 0 -5.8256 3.4652 -3.7615 C 0 0 0 0 0 0 -7.0053 4.3692 -3.4119 C 0 0 0 0 0 0 -8.1484 3.3951 -3.1298 C 0 0 0 0 0 0 -7.4894 2.1338 -2.5528 C 0 0 0 0 0 0 -2.2933 1.4515 0.3157 N 0 0 0 0 0 0 -0.9084 1.8184 0.2606 C 0 0 0 0 0 0 -0.3143 2.2560 -0.9455 C 0 0 0 0 0 0 1.0503 2.6002 -0.9837 C 0 0 0 0 0 0 1.8340 2.5110 0.1820 C 0 0 0 0 0 0 1.2526 2.0743 1.3871 C 0 0 0 0 0 0 -0.1115 1.7280 1.4268 C 0 0 0 0 0 0 -2.6692 0.1831 0.6345 C 0 0 0 0 0 0 -3.7692 -0.0757 1.1331 O 0 0 0 0 0 0 -1.7051 -0.9146 0.3885 C 0 0 0 0 0 0 -1.0008 -1.3547 -0.7062 C 0 0 0 0 0 0 -0.1720 -2.5020 -0.3804 C 0 0 0 0 0 0 -0.2727 -2.9159 0.8746 N 0 0 0 0 0 0 -1.3751 -1.9699 1.7140 S 0 0 0 0 0 0 0.7465 -3.2311 -1.3307 C 0 0 0 0 0 0 0.8959 -2.9583 -2.5195 O 0 0 0 0 0 0 1.4184 -4.2376 -0.7782 N 0 0 0 0 0 0 -1.0740 -0.7912 -1.9996 N 0 0 0 0 0 0 -2.3927 5.5089 1.4103 H 0 0 0 0 0 0 -3.4888 4.3186 2.1025 H 0 0 0 0 0 0 -1.7832 3.9356 1.8912 H 0 0 0 0 0 0 -2.0944 4.1144 -0.6369 H 0 0 0 0 0 0 -3.7441 4.5308 -0.3737 H 0 0 0 0 0 0 -5.7357 2.8878 -0.8352 H 0 0 0 0 0 0 -5.6190 1.3438 -3.3357 H 0 0 0 0 0 0 -4.8614 3.9668 -3.6639 H 0 0 0 0 0 0 -5.9135 3.1424 -4.8001 H 0 0 0 0 0 0 -7.2422 5.0773 -4.2069 H 0 0 0 0 0 0 -6.7750 4.9431 -2.5132 H 0 0 0 0 0 0 -8.6521 3.1460 -4.0652 H 0 0 0 0 0 0 -8.8976 3.8187 -2.4599 H 0 0 0 0 0 0 -7.9051 1.2435 -3.0274 H 0 0 0 0 0 0 -7.6959 2.0400 -1.4856 H 0 0 0 0 0 0 -0.8951 2.3135 -1.8543 H 0 0 0 0 0 0 1.4964 2.9244 -1.9126 H 0 0 0 0 0 0 2.8819 2.7721 0.1494 H 0 0 0 0 0 0 1.8546 2.0023 2.2812 H 0 0 0 0 0 0 -0.5431 1.3955 2.3600 H 0 0 0 0 0 0 1.2376 -4.4037 0.2018 H 0 0 0 0 0 0 2.0536 -4.7837 -1.3318 H 0 0 0 0 0 0 -1.7337 -0.0594 -2.2519 H 0 0 0 0 0 0 -0.5436 -1.2013 -2.7624 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 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 36 1 0 0 0 8 12 1 0 0 0 8 9 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 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 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 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 50 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 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 M END > ZINC04161215 > 3_S_13_5_2_4 > 70.4122 > 6.09074e-05 > 1 > 3_S_13_5_2_4 > 3_S_13_5_2_4 > ZINC04161215-641 $$$$ ZINC04176343 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.6292 2.2648 4.8724 C 0 0 0 0 0 0 2.2569 1.7856 3.7088 C 0 0 0 0 0 0 1.5318 1.6767 2.5070 C 0 0 0 0 0 0 0.1639 2.0469 2.4567 C 0 0 0 0 0 0 -0.4587 2.5199 3.6272 C 0 0 0 0 0 0 0.2716 2.6318 4.8317 C 0 0 0 0 0 0 -1.9036 2.9099 3.5620 C 0 0 0 0 0 0 -2.4335 3.4227 4.5532 O 0 0 0 0 0 0 -2.5677 2.6359 2.4079 N 0 0 0 0 0 0 -1.9750 2.1473 1.2761 C 0 0 0 0 0 0 -2.6429 1.8453 0.2799 O 0 0 0 0 0 0 -0.6243 1.9599 1.2658 N 0 0 0 0 0 0 0.0370 1.7195 -0.0341 C 0 0 0 0 0 0 0.2301 0.2258 -0.2933 C 0 0 0 0 0 0 1.3469 -0.2717 -0.3443 O 0 0 0 0 0 0 -0.8660 -0.5082 -0.4353 N 0 0 0 0 0 0 -3.9953 3.0214 2.3308 C 0 0 0 0 0 0 -4.2008 4.4127 1.7480 C 0 0 0 0 0 0 -4.1206 5.5477 2.5806 C 0 0 0 0 0 0 -4.2873 6.8376 2.0402 C 0 0 0 0 0 0 -4.5452 7.0067 0.6597 C 0 0 0 0 0 0 -4.6080 5.8678 -0.1716 C 0 0 0 0 0 0 -4.4426 4.5780 0.3689 C 0 0 0 0 0 0 -4.7096 8.3744 0.0628 C 0 0 0 0 0 0 -4.3504 8.6170 -1.0875 O 0 0 0 0 0 0 -5.3233 9.2693 0.8468 N 0 0 0 0 0 0 -5.6123 10.6503 0.4794 C 0 0 0 0 0 0 -4.4439 11.5828 0.8626 C 0 0 0 0 0 0 -4.9929 12.5750 1.8949 C 0 0 0 0 0 0 -6.2479 11.9132 2.4588 C 0 0 0 0 0 0 -6.8302 11.1594 1.2649 C 0 0 0 0 0 0 2.1872 2.3490 5.7944 H 0 0 0 0 0 0 3.2980 1.4972 3.7358 H 0 0 0 0 0 0 2.0526 1.2926 1.6424 H 0 0 0 0 0 0 -0.2091 3.0002 5.7277 H 0 0 0 0 0 0 1.0037 2.2224 -0.0691 H 0 0 0 0 0 0 -0.5111 2.1561 -0.8715 H 0 0 0 0 0 0 -1.7705 -0.0542 -0.4033 H 0 0 0 0 0 0 -0.7684 -1.4959 -0.6048 H 0 0 0 0 0 0 -4.5632 2.3013 1.7387 H 0 0 0 0 0 0 -4.4822 2.9781 3.3070 H 0 0 0 0 0 0 -3.9225 5.4334 3.6374 H 0 0 0 0 0 0 -4.2005 7.6935 2.6937 H 0 0 0 0 0 0 -4.7837 5.9866 -1.2320 H 0 0 0 0 0 0 -4.4929 3.7176 -0.2838 H 0 0 0 0 0 0 -5.6211 8.9504 1.7540 H 0 0 0 0 0 0 -5.8184 10.7088 -0.5922 H 0 0 0 0 0 0 -3.6105 11.0215 1.2885 H 0 0 0 0 0 0 -4.0522 12.1059 -0.0110 H 0 0 0 0 0 0 -5.2656 13.5061 1.3957 H 0 0 0 0 0 0 -4.2644 12.8196 2.6689 H 0 0 0 0 0 0 -6.9480 12.6335 2.8840 H 0 0 0 0 0 0 -5.9742 11.2091 3.2457 H 0 0 0 0 0 0 -7.3903 11.8586 0.6417 H 0 0 0 0 0 0 -7.5241 10.3704 1.5589 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 12 1 0 0 0 4 5 2 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 1 0 0 0 9 10 1 0 0 0 9 17 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 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 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 31 1 0 0 0 27 28 1 0 0 0 27 47 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 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04176343 > -35.919 > 5.41496e-05 > 1 > ZINC04176343-642 $$$$ ZINC04176624 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.4953 -1.4451 3.1104 C 0 0 0 0 0 0 8.8143 -1.5262 1.8655 O 0 0 0 0 0 0 8.5323 -0.3552 1.2010 C 0 0 0 0 0 0 8.0497 -0.4765 -0.1187 C 0 0 0 0 0 0 7.7252 0.6666 -0.8752 C 0 0 0 0 0 0 7.8766 1.9427 -0.3023 C 0 0 0 0 0 0 8.3641 2.0840 1.0105 C 0 0 0 0 0 0 8.6919 0.9376 1.7624 C 0 0 0 0 0 0 7.4020 3.3951 -1.2367 S 0 0 0 0 0 0 7.4966 3.0837 -2.6690 O 0 0 0 0 0 0 8.0578 4.5730 -0.6559 O 0 0 0 0 0 0 5.7097 3.5263 -0.8802 N 0 0 2 0 0 0 5.2751 4.0631 0.4252 C 0 0 0 0 0 0 4.6928 2.9712 1.3392 C 0 0 0 0 0 0 3.2134 2.6553 1.0694 C 0 0 0 0 0 0 3.2822 2.9588 -1.3954 C 0 0 0 0 0 0 4.7594 2.8974 -1.8175 C 0 0 0 0 0 0 1.7042 1.2890 -0.3847 C 0 0 0 0 0 0 0.4431 2.1621 -0.3136 C 0 0 0 0 0 0 0.5748 3.3819 -0.3013 O 0 0 0 0 0 0 -0.7351 1.5164 -0.2633 N 0 0 0 0 0 0 -2.0462 2.0577 -0.1519 C 0 0 0 0 0 0 -2.3851 3.3928 -0.4830 C 0 0 0 0 0 0 -3.7124 3.8463 -0.3456 C 0 0 0 0 0 0 -4.7254 2.9717 0.1074 C 0 0 0 0 0 0 -4.3863 1.6425 0.4329 C 0 0 0 0 0 0 -3.0617 1.1864 0.2957 C 0 0 0 0 0 0 -6.1385 3.4430 0.2947 C 0 0 0 0 0 0 -6.8667 2.9699 1.1573 O 0 0 0 0 0 0 -6.5804 4.3475 -0.5690 N 0 0 0 0 0 0 10.4386 -0.9047 3.0167 H 0 0 0 0 0 0 8.8787 -0.9666 3.8721 H 0 0 0 0 0 0 9.7270 -2.4513 3.4600 H 0 0 0 0 0 0 7.9455 -1.4599 -0.5555 H 0 0 0 0 0 0 7.3758 0.5707 -1.8929 H 0 0 0 0 0 0 8.4895 3.0711 1.4328 H 0 0 0 0 0 0 9.0670 1.0749 2.7658 H 0 0 0 0 0 0 4.5812 4.8930 0.2808 H 0 0 0 0 0 0 6.1378 4.5093 0.9244 H 0 0 0 0 0 0 4.7680 3.3283 2.3682 H 0 0 0 0 0 0 5.3044 2.0683 1.3044 H 0 0 0 0 0 0 2.6181 3.5634 1.1810 H 0 0 0 0 0 0 2.8676 1.9710 1.8458 H 0 0 0 0 0 0 2.6927 2.6583 -2.2635 H 0 0 0 0 0 0 2.9673 3.9815 -1.1788 H 0 0 0 0 0 0 4.8659 3.4137 -2.7747 H 0 0 0 0 0 0 5.0707 1.8698 -2.0115 H 0 0 0 0 0 0 1.6518 0.5361 0.4033 H 0 0 0 0 0 0 1.6900 0.7418 -1.3287 H 0 0 0 0 0 0 -0.7073 0.5085 -0.2375 H 0 0 0 0 0 0 -1.6495 4.0956 -0.8432 H 0 0 0 0 0 0 -3.9417 4.8765 -0.5758 H 0 0 0 0 0 0 -5.1531 0.9706 0.7952 H 0 0 0 0 0 0 -2.8426 0.1609 0.5552 H 0 0 0 0 0 0 -5.9885 4.6749 -1.3122 H 0 0 0 0 0 0 -7.5364 4.6522 -0.4757 H 0 0 0 0 0 0 2.9975 2.0326 -0.2650 N 0 3 2 0 0 0 3.7056 1.3179 -0.3378 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 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 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 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 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 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 18 57 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 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 2 0 0 0 28 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 > ZINC04176624 > 57_R_18_16_15_58 > -17.0223 > 8.33924e-05 > 1 > 12_R_9_17_13 > 57_R_18_16_15_58 > 12_R_9_17_13 > 57_R_18_16_15_58 > ZINC04176624-643 $$$$ ZINC04185326 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4316 7.2919 -0.5021 C 0 0 0 0 0 0 4.4043 7.6020 0.4090 C 0 0 0 0 0 0 3.4955 6.6050 0.8123 C 0 0 0 0 0 0 3.6034 5.2944 0.2990 C 0 0 0 0 0 0 4.6465 4.9842 -0.6005 C 0 0 0 0 0 0 5.5541 5.9822 -1.0039 C 0 0 0 0 0 0 2.6010 4.2255 0.7208 C 0 0 0 0 0 0 1.9774 3.4175 -0.3543 N 0 0 0 0 0 0 1.9391 1.9655 -0.0974 C 0 0 0 0 0 0 0.7853 1.5933 0.8358 C 0 0 0 0 0 0 0.4548 2.3452 1.7505 O 0 0 0 0 0 0 0.1836 0.4187 0.6100 N 0 0 0 0 0 0 -0.9334 -0.1117 1.3834 C 0 0 0 0 0 0 -0.4202 -0.8736 2.6222 C 0 0 0 0 0 0 -1.5768 -1.5083 3.4112 C 0 0 0 0 0 0 -2.4299 -2.4219 2.5170 C 0 0 0 0 0 0 -2.9470 -1.6622 1.2851 C 0 0 0 0 0 0 -1.7908 -1.0311 0.4926 C 0 0 0 0 0 0 1.5927 3.8805 -1.5744 C 0 0 0 0 0 0 1.3473 3.1236 -2.5176 O 0 0 0 0 0 0 1.4120 5.3376 -1.7825 C 0 0 0 0 0 0 1.9004 6.2480 -2.6882 C 0 0 0 0 0 0 1.3825 7.5817 -2.4391 C 0 0 0 0 0 0 0.5168 7.6611 -1.4392 N 0 0 0 0 0 0 0.2727 6.1474 -0.7614 S 0 0 0 0 0 0 1.7347 8.8260 -3.2156 C 0 0 0 0 0 0 2.4175 8.8506 -4.2372 O 0 0 0 0 0 0 1.2399 9.9495 -2.7034 N 0 0 0 0 0 0 2.8076 5.9503 -3.7286 N 0 0 0 0 0 0 6.1246 8.0578 -0.8184 H 0 0 0 0 0 0 4.3103 8.6065 0.7950 H 0 0 0 0 0 0 2.7059 6.8576 1.5053 H 0 0 0 0 0 0 4.7456 3.9854 -1.0000 H 0 0 0 0 0 0 6.3391 5.7452 -1.7071 H 0 0 0 0 0 0 1.7970 4.6921 1.2912 H 0 0 0 0 0 0 3.1135 3.5837 1.4380 H 0 0 0 0 0 0 2.8699 1.6536 0.3762 H 0 0 0 0 0 0 1.8814 1.3663 -1.0072 H 0 0 0 0 0 0 0.5066 -0.1330 -0.1694 H 0 0 0 0 0 0 -1.5617 0.7177 1.7178 H 0 0 0 0 0 0 0.2803 -1.6525 2.3183 H 0 0 0 0 0 0 0.1345 -0.1961 3.2734 H 0 0 0 0 0 0 -2.2030 -0.7213 3.8340 H 0 0 0 0 0 0 -1.1836 -2.0747 4.2562 H 0 0 0 0 0 0 -3.2693 -2.8221 3.0872 H 0 0 0 0 0 0 -1.8378 -3.2810 2.1981 H 0 0 0 0 0 0 -3.6414 -0.8823 1.6012 H 0 0 0 0 0 0 -3.5143 -2.3368 0.6427 H 0 0 0 0 0 0 -2.1929 -0.4667 -0.3501 H 0 0 0 0 0 0 -1.1734 -1.8245 0.0689 H 0 0 0 0 0 0 0.6764 9.8447 -1.8716 H 0 0 0 0 0 0 1.4196 10.8301 -3.1514 H 0 0 0 0 0 0 2.8555 5.0074 -4.0898 H 0 0 0 0 0 0 3.0001 6.6839 -4.4049 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 19 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 18 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 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 49 1 0 0 0 18 50 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 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04185326 > 25.7039 > 9.30363e-05 > 1 > ZINC04185326-644 $$$$ ZINC04185339 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.4150 4.4229 0.4362 C 0 0 0 0 0 0 3.7248 4.0027 -0.7165 C 0 0 0 0 0 0 3.6656 2.6346 -1.0437 C 0 0 0 0 0 0 4.2934 1.6746 -0.2164 C 0 0 0 0 0 0 4.9899 2.1049 0.9363 C 0 0 0 0 0 0 5.0470 3.4739 1.2622 C 0 0 0 0 0 0 4.2715 0.2873 -0.5619 N 0 0 0 0 0 0 5.5867 -0.3325 -0.8133 C 0 0 0 0 0 0 6.1670 0.1846 -2.1275 C 0 0 0 0 0 0 5.4980 0.1138 -3.1561 O 0 0 0 0 0 0 7.4131 0.6750 -2.0981 N 0 0 0 0 0 0 8.1204 1.2230 -3.2492 C 0 0 0 0 0 0 8.8599 0.1046 -4.0108 C 0 0 0 0 0 0 9.6781 0.6690 -5.1834 C 0 0 0 0 0 0 10.6573 1.7556 -4.7114 C 0 0 0 0 0 0 9.9200 2.8740 -3.9579 C 0 0 0 0 0 0 9.1054 2.3115 -2.7818 C 0 0 0 0 0 0 3.0927 -0.3898 -0.6416 C 0 0 0 0 0 0 1.9957 0.1730 -0.5938 O 0 0 0 0 0 0 3.1075 -1.8655 -0.7916 C 0 0 0 0 0 0 3.6344 -2.9235 -0.0880 C 0 0 0 0 0 0 3.3245 -4.1941 -0.7212 C 0 0 0 0 0 0 2.5924 -4.0992 -1.8197 N 0 0 0 0 0 0 2.2250 -2.4935 -2.1377 S 0 0 0 0 0 0 3.7490 -5.5538 -0.2260 C 0 0 0 0 0 0 4.3623 -5.7565 0.8196 O 0 0 0 0 0 0 3.4064 -6.5619 -1.0230 N 0 0 0 0 0 0 4.3875 -2.8166 1.1041 N 0 0 0 0 0 0 4.4568 5.4730 0.6873 H 0 0 0 0 0 0 3.2390 4.7287 -1.3522 H 0 0 0 0 0 0 3.1387 2.3227 -1.9351 H 0 0 0 0 0 0 5.4728 1.3894 1.5856 H 0 0 0 0 0 0 5.5729 3.7972 2.1488 H 0 0 0 0 0 0 6.2636 -0.1200 0.0130 H 0 0 0 0 0 0 5.5767 -1.4151 -0.8991 H 0 0 0 0 0 0 7.8904 0.6980 -1.2112 H 0 0 0 0 0 0 7.3982 1.6884 -3.9248 H 0 0 0 0 0 0 9.5233 -0.4340 -3.3329 H 0 0 0 0 0 0 8.1426 -0.6267 -4.3870 H 0 0 0 0 0 0 9.0012 1.0856 -5.9308 H 0 0 0 0 0 0 10.2232 -0.1359 -5.6777 H 0 0 0 0 0 0 11.1911 2.1721 -5.5668 H 0 0 0 0 0 0 11.4143 1.3118 -4.0632 H 0 0 0 0 0 0 9.2543 3.3999 -4.6440 H 0 0 0 0 0 0 10.6350 3.6136 -3.5959 H 0 0 0 0 0 0 8.5617 3.1224 -2.2946 H 0 0 0 0 0 0 9.7893 1.9033 -2.0364 H 0 0 0 0 0 0 2.8949 -6.3123 -1.8584 H 0 0 0 0 0 0 3.6438 -7.5063 -0.7765 H 0 0 0 0 0 0 4.6156 -3.7080 1.5415 H 0 0 0 0 0 0 4.1113 -2.1151 1.7770 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 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 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 46 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04185339 > 50.7221 > 9.91047e-05 > 1 > ZINC04185339-645 $$$$ ZINC04185341 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4536 6.1510 1.1310 C 0 0 0 0 0 0 2.1594 4.8688 0.7419 C 0 0 0 0 0 0 1.7085 3.6319 1.2442 C 0 0 0 0 0 0 2.3592 2.4386 0.8764 C 0 0 0 0 0 0 3.4677 2.4678 -0.0026 C 0 0 0 0 0 0 3.9133 3.7130 -0.5033 C 0 0 0 0 0 0 3.2619 4.9054 -0.1349 C 0 0 0 0 0 0 4.1533 1.2646 -0.3629 N 0 0 0 0 0 0 5.6158 1.2682 -0.1548 C 0 0 0 0 0 0 6.4359 1.1560 -1.4430 C 0 0 0 0 0 0 6.0933 1.7666 -2.4518 O 0 0 0 0 0 0 7.5154 0.3649 -1.3981 N 0 0 0 0 0 0 8.4252 0.1224 -2.5111 C 0 0 0 0 0 0 7.8933 -1.0145 -3.4061 C 0 0 0 0 0 0 8.8727 -1.3438 -4.5431 C 0 0 0 0 0 0 10.2671 -1.6862 -3.9955 C 0 0 0 0 0 0 10.8041 -0.5529 -3.1070 C 0 0 0 0 0 0 9.8249 -0.2237 -1.9684 C 0 0 0 0 0 0 3.4761 0.2216 -0.9273 C 0 0 0 0 0 0 2.2789 0.2868 -1.2187 O 0 0 0 0 0 0 4.1888 -1.0485 -1.2302 C 0 0 0 0 0 0 4.9491 -1.9689 -0.5433 C 0 0 0 0 0 0 5.4124 -3.0367 -1.4143 C 0 0 0 0 0 0 4.9984 -2.9483 -2.6672 N 0 0 0 0 0 0 4.0337 -1.5925 -2.8646 S 0 0 0 0 0 0 6.2913 -4.1924 -1.0063 C 0 0 0 0 0 0 6.7017 -4.3881 0.1353 O 0 0 0 0 0 0 6.6141 -5.0169 -1.9987 N 0 0 0 0 0 0 5.2576 -1.9229 0.8353 N 0 0 0 0 0 0 1.0270 6.0728 2.1314 H 0 0 0 0 0 0 2.1452 6.9939 1.1253 H 0 0 0 0 0 0 0.6472 6.3629 0.4286 H 0 0 0 0 0 0 0.8586 3.5909 1.9100 H 0 0 0 0 0 0 1.9969 1.4996 1.2693 H 0 0 0 0 0 0 4.7489 3.7603 -1.1878 H 0 0 0 0 0 0 3.6101 5.8467 -0.5350 H 0 0 0 0 0 0 5.9259 2.1906 0.3365 H 0 0 0 0 0 0 5.8954 0.4911 0.5501 H 0 0 0 0 0 0 7.6994 -0.1245 -0.5347 H 0 0 0 0 0 0 8.5059 1.0326 -3.1103 H 0 0 0 0 0 0 7.7268 -1.9101 -2.8078 H 0 0 0 0 0 0 6.9256 -0.7383 -3.8277 H 0 0 0 0 0 0 8.9428 -0.4913 -5.2204 H 0 0 0 0 0 0 8.4882 -2.1754 -5.1345 H 0 0 0 0 0 0 10.9560 -1.8708 -4.8209 H 0 0 0 0 0 0 10.2192 -2.6126 -3.4214 H 0 0 0 0 0 0 10.9718 0.3386 -3.7131 H 0 0 0 0 0 0 11.7746 -0.8312 -2.6945 H 0 0 0 0 0 0 10.2153 0.6093 -1.3820 H 0 0 0 0 0 0 9.7630 -1.0777 -1.2922 H 0 0 0 0 0 0 6.2275 -4.7925 -2.9056 H 0 0 0 0 0 0 7.1911 -5.8205 -1.8236 H 0 0 0 0 0 0 5.7352 -2.7492 1.1927 H 0 0 0 0 0 0 4.5472 -1.5834 1.4698 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 1 0 0 0 8 19 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 18 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 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 49 1 0 0 0 18 50 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 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04185341 > 47.4386 > 0.000105922 > 1 > ZINC04185341-646 $$$$ ZINC04185360 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.8139 2.3141 0.4334 C 0 0 0 0 0 0 7.7362 3.2969 0.8620 C 0 0 0 0 0 0 7.8383 4.6383 0.4370 C 0 0 0 0 0 0 6.8567 5.5801 0.7967 C 0 0 0 0 0 0 5.7602 5.1861 1.5839 C 0 0 0 0 0 0 5.6506 3.8524 2.0167 C 0 0 0 0 0 0 6.6396 2.9022 1.6740 C 0 0 0 0 0 0 6.4899 1.5543 2.1233 N 0 0 0 0 0 0 5.6131 0.6920 1.3148 C 0 0 0 0 0 0 4.1422 0.8707 1.6899 C 0 0 0 0 0 0 3.8219 1.1386 2.8467 O 0 0 0 0 0 0 3.2450 0.7191 0.7074 N 0 0 0 0 0 0 1.8031 0.8788 0.8643 C 0 0 0 0 0 0 1.4008 2.3473 0.6642 C 0 0 0 0 0 0 1.0668 2.4606 -0.8211 C 0 0 0 0 0 0 0.3981 1.1273 -1.1532 C 0 0 0 0 0 0 1.0517 0.0913 -0.2273 C 0 0 0 0 0 0 7.2516 1.0126 3.1103 C 0 0 0 0 0 0 7.3498 -0.2063 3.2779 O 0 0 0 0 0 0 8.0778 1.9081 3.9590 C 0 0 0 0 0 0 9.4189 1.9931 4.2438 C 0 0 0 0 0 0 9.6992 3.0483 5.2020 C 0 0 0 0 0 0 8.6307 3.7004 5.6338 N 0 0 0 0 0 0 7.2436 3.0698 4.9340 S 0 0 0 0 0 0 11.0613 3.4252 5.7288 C 0 0 0 0 0 0 12.1018 2.8181 5.4856 O 0 0 0 0 0 0 11.0696 4.5043 6.5066 N 0 0 0 0 0 0 10.4195 1.1714 3.6798 N 0 0 0 0 0 0 8.3948 1.3381 0.1899 H 0 0 0 0 0 0 9.3417 2.6724 -0.4506 H 0 0 0 0 0 0 9.5475 2.1871 1.2293 H 0 0 0 0 0 0 8.6742 4.9538 -0.1710 H 0 0 0 0 0 0 6.9446 6.6051 0.4667 H 0 0 0 0 0 0 5.0043 5.9070 1.8601 H 0 0 0 0 0 0 4.8065 3.5661 2.6288 H 0 0 0 0 0 0 5.8590 -0.3678 1.3914 H 0 0 0 0 0 0 5.7519 0.9509 0.2647 H 0 0 0 0 0 0 3.5845 0.5080 -0.2174 H 0 0 0 0 0 0 1.5028 0.5325 1.8563 H 0 0 0 0 0 0 2.1666 3.0567 0.9825 H 0 0 0 0 0 0 0.5065 2.5584 1.2526 H 0 0 0 0 0 0 1.9867 2.5699 -1.3972 H 0 0 0 0 0 0 0.4308 3.3179 -1.0446 H 0 0 0 0 0 0 -0.6682 1.1914 -0.9312 H 0 0 0 0 0 0 0.4957 0.8663 -2.2076 H 0 0 0 0 0 0 0.2882 -0.5501 0.2157 H 0 0 0 0 0 0 1.7191 -0.5641 -0.7888 H 0 0 0 0 0 0 10.1717 4.9385 6.6691 H 0 0 0 0 0 0 11.9303 4.8325 6.9067 H 0 0 0 0 0 0 10.1614 0.2267 3.4249 H 0 0 0 0 0 0 11.3446 1.2476 4.0953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 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 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 46 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04185360 > 53.6316 > 0.000107181 > 1 > ZINC04185360-647 $$$$ ZINC04185377 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.5005 -0.9562 5.0954 C 0 0 0 0 0 0 9.1939 -1.1323 4.5685 O 0 0 0 0 0 0 8.7143 -0.1842 3.6918 C 0 0 0 0 0 0 7.3923 -0.3458 3.2372 C 0 0 0 0 0 0 6.8169 0.5732 2.3398 C 0 0 0 0 0 0 7.5550 1.6876 1.8791 C 0 0 0 0 0 0 8.8896 1.8440 2.3270 C 0 0 0 0 0 0 9.4624 0.9232 3.2250 C 0 0 0 0 0 0 6.9794 2.6168 0.9464 N 0 0 0 0 0 0 6.3320 2.0756 -0.2597 C 0 0 0 0 0 0 4.8272 1.8762 -0.0557 C 0 0 0 0 0 0 4.2619 2.3245 0.9421 O 0 0 0 0 0 0 4.1792 1.1920 -1.0065 N 0 0 0 0 0 0 2.7527 0.8868 -0.9826 C 0 0 0 0 0 0 2.2460 0.6251 -2.4089 C 0 0 0 0 0 0 2.2491 -0.8946 -2.5619 C 0 0 0 0 0 0 1.8476 -1.4007 -1.1786 C 0 0 0 0 0 0 2.4736 -0.4087 -0.1913 C 0 0 0 0 0 0 7.1599 3.9588 1.0363 C 0 0 0 0 0 0 7.2597 4.6847 0.0426 O 0 0 0 0 0 0 7.2717 4.5461 2.3939 C 0 0 0 0 0 0 6.5893 4.3847 3.5766 C 0 0 0 0 0 0 7.1215 5.2411 4.6222 C 0 0 0 0 0 0 8.1262 6.0163 4.2412 N 0 0 0 0 0 0 8.4567 5.7838 2.6133 S 0 0 0 0 0 0 6.6247 5.3171 6.0454 C 0 0 0 0 0 0 5.6671 4.6917 6.4942 O 0 0 0 0 0 0 7.3179 6.1434 6.8242 N 0 0 0 0 0 0 5.4942 3.5137 3.7714 N 0 0 0 0 0 0 11.2548 -0.9879 4.3082 H 0 0 0 0 0 0 10.5865 -0.0163 5.6425 H 0 0 0 0 0 0 10.7186 -1.7645 5.7932 H 0 0 0 0 0 0 6.8086 -1.1831 3.5907 H 0 0 0 0 0 0 5.7925 0.4185 2.0383 H 0 0 0 0 0 0 9.4940 2.6708 1.9832 H 0 0 0 0 0 0 10.4811 1.0886 3.5392 H 0 0 0 0 0 0 6.7843 1.1131 -0.5002 H 0 0 0 0 0 0 6.4875 2.7020 -1.1393 H 0 0 0 0 0 0 4.7071 0.8542 -1.7957 H 0 0 0 0 0 0 2.2062 1.7289 -0.5507 H 0 0 0 0 0 0 2.8269 1.1305 -3.1817 H 0 0 0 0 0 0 1.2205 0.9884 -2.4951 H 0 0 0 0 0 0 3.2538 -1.2422 -2.8065 H 0 0 0 0 0 0 1.5758 -1.2400 -3.3474 H 0 0 0 0 0 0 0.7611 -1.3735 -1.0824 H 0 0 0 0 0 0 2.1669 -2.4280 -0.9989 H 0 0 0 0 0 0 1.8065 -0.2219 0.6515 H 0 0 0 0 0 0 3.3919 -0.8255 0.2255 H 0 0 0 0 0 0 8.0834 6.6313 6.3809 H 0 0 0 0 0 0 7.0595 6.2630 7.7873 H 0 0 0 0 0 0 4.9873 3.0961 2.9954 H 0 0 0 0 0 0 5.0023 3.5281 4.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 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 14 18 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 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 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 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04185377 > 54.2623 > 0.00010224 > 1 > ZINC04185377-648 $$$$ ZINC04188447 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.9035 -2.4768 3.9426 C 0 0 0 0 0 0 -5.3663 -1.0480 4.1169 C 0 0 0 0 0 0 -4.5405 -0.9434 5.4105 C 0 0 0 0 0 0 -4.5706 -0.6102 2.8705 C 0 0 0 0 0 0 -4.2187 0.8884 2.8449 C 0 0 0 0 0 0 -3.5011 1.2400 1.6258 N 0 0 0 0 0 0 -4.0817 1.5899 0.4672 C 0 0 0 0 0 0 -5.3013 1.6539 0.3419 O 0 0 0 0 0 0 -3.1982 1.9323 -0.7391 C 0 0 0 0 0 0 -1.7739 2.1310 -0.4137 N 0 0 0 0 0 0 -1.4171 3.3412 0.2534 C 0 0 0 0 0 0 -1.6441 4.5915 -0.3652 C 0 0 0 0 0 0 -1.2834 5.7818 0.2961 C 0 0 0 0 0 0 -0.7060 5.7296 1.5798 C 0 0 0 0 0 0 -0.4978 4.4865 2.2080 C 0 0 0 0 0 0 -0.8580 3.2961 1.5507 C 0 0 0 0 0 0 -0.6970 2.1063 2.1760 F 0 0 0 0 0 0 -0.8639 1.1901 -0.7815 C 0 0 0 0 0 0 -1.2016 0.0673 -1.1607 O 0 0 0 0 0 0 0.5862 1.4941 -0.6742 C 0 0 0 0 0 0 1.6440 0.9139 -0.0175 C 0 0 0 0 0 0 2.8938 1.5997 -0.2974 C 0 0 0 0 0 0 2.7857 2.6233 -1.1310 N 0 0 0 0 0 0 1.1987 2.7927 -1.6419 S 0 0 0 0 0 0 4.2477 1.2354 0.2606 C 0 0 0 0 0 0 4.4770 0.2571 0.9675 O 0 0 0 0 0 0 5.2242 2.0747 -0.0736 N 0 0 0 0 0 0 1.5488 -0.2042 0.8379 N 0 0 0 0 0 0 -5.0920 -3.1972 3.8333 H 0 0 0 0 0 0 -6.5047 -2.7809 4.8001 H 0 0 0 0 0 0 -6.5374 -2.5551 3.0584 H 0 0 0 0 0 0 -6.2303 -0.3884 4.2141 H 0 0 0 0 0 0 -3.6356 -1.5497 5.3553 H 0 0 0 0 0 0 -4.2421 0.0835 5.6198 H 0 0 0 0 0 0 -5.1155 -1.2876 6.2708 H 0 0 0 0 0 0 -5.1624 -0.8356 1.9814 H 0 0 0 0 0 0 -3.6612 -1.2067 2.7847 H 0 0 0 0 0 0 -3.5799 1.1462 3.6890 H 0 0 0 0 0 0 -5.1219 1.4943 2.9419 H 0 0 0 0 0 0 -2.4915 1.2217 1.6759 H 0 0 0 0 0 0 -3.5972 2.8407 -1.1893 H 0 0 0 0 0 0 -3.3540 1.1596 -1.4938 H 0 0 0 0 0 0 -2.0800 4.6463 -1.3525 H 0 0 0 0 0 0 -1.4498 6.7371 -0.1820 H 0 0 0 0 0 0 -0.4308 6.6432 2.0871 H 0 0 0 0 0 0 -0.0694 4.4416 3.1985 H 0 0 0 0 0 0 4.9629 2.8479 -0.6687 H 0 0 0 0 0 0 6.1611 1.9102 0.2495 H 0 0 0 0 0 0 0.7886 -0.8605 0.7163 H 0 0 0 0 0 0 2.4189 -0.6173 1.1638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 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 7 8 2 0 0 0 7 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 18 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 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04188447 > 38.2253 > 0.000140721 > 1 > ZINC04188447-649 $$$$ ZINC04188463 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 9.5231 1.2719 4.3404 C 0 0 0 0 0 0 8.6370 2.4747 3.9741 C 0 0 0 0 0 0 9.4557 3.7739 4.0266 C 0 0 0 0 0 0 7.9596 2.3120 2.5979 C 0 0 0 0 0 0 6.9203 1.1795 2.5435 C 0 0 0 0 0 0 6.2725 1.1340 1.2395 N 0 0 0 0 0 0 5.3011 0.2694 0.9262 C 0 0 0 0 0 0 4.8738 -0.5610 1.7285 O 0 0 0 0 0 0 4.7349 0.3568 -0.4946 C 0 0 0 0 0 0 3.6035 -0.5636 -0.6919 N 0 0 0 0 0 0 2.2755 -0.0462 -0.5157 C 0 0 0 0 0 0 1.9323 0.6780 0.6508 C 0 0 0 0 0 0 0.6355 1.2019 0.8139 C 0 0 0 0 0 0 -0.3324 1.0187 -0.1904 C 0 0 0 0 0 0 -0.0016 0.3113 -1.3605 C 0 0 0 0 0 0 1.2940 -0.2146 -1.5247 C 0 0 0 0 0 0 3.8527 -1.7950 -1.2048 C 0 0 0 0 0 0 4.8337 -2.0333 -1.9159 O 0 0 0 0 0 0 2.8768 -2.8723 -0.9092 C 0 0 0 0 0 0 2.2142 -3.2945 0.2191 C 0 0 0 0 0 0 1.3604 -4.4365 -0.0582 C 0 0 0 0 0 0 1.4006 -4.8629 -1.3121 N 0 0 0 0 0 0 2.4800 -3.9419 -2.2065 S 0 0 0 0 0 0 0.4794 -5.1488 0.9391 C 0 0 0 0 0 0 0.4023 -4.8775 2.1351 O 0 0 0 0 0 0 -0.2444 -6.1379 0.4219 N 0 0 0 0 0 0 2.3435 -2.7179 1.5024 N 0 0 0 0 0 0 10.3040 1.1097 3.5966 H 0 0 0 0 0 0 10.0123 1.4243 5.3031 H 0 0 0 0 0 0 8.9449 0.3516 4.4228 H 0 0 0 0 0 0 7.8538 2.5561 4.7299 H 0 0 0 0 0 0 8.8311 4.6450 3.8254 H 0 0 0 0 0 0 9.9042 3.9181 5.0102 H 0 0 0 0 0 0 10.2626 3.7669 3.2929 H 0 0 0 0 0 0 8.7214 2.1533 1.8330 H 0 0 0 0 0 0 7.4613 3.2483 2.3416 H 0 0 0 0 0 0 6.1639 1.3231 3.3176 H 0 0 0 0 0 0 7.3894 0.2130 2.7339 H 0 0 0 0 0 0 6.5870 1.7818 0.5341 H 0 0 0 0 0 0 5.5417 0.1880 -1.2094 H 0 0 0 0 0 0 4.3953 1.3778 -0.6713 H 0 0 0 0 0 0 2.6462 0.8181 1.4481 H 0 0 0 0 0 0 0.3818 1.7380 1.7168 H 0 0 0 0 0 0 -1.3281 1.4178 -0.0615 H 0 0 0 0 0 0 -0.7431 0.1712 -2.1337 H 0 0 0 0 0 0 1.5243 -0.7449 -2.4375 H 0 0 0 0 0 0 -0.1191 -6.3071 -0.5662 H 0 0 0 0 0 0 -0.8593 -6.6726 1.0087 H 0 0 0 0 0 0 3.0800 -2.0569 1.7340 H 0 0 0 0 0 0 1.8690 -3.1466 2.2917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 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 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 17 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 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 27 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 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04188463 > 44.168 > 9.40054e-05 > 1 > ZINC04188463-650 $$$$ ZINC04188469 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.8166 3.5350 -2.4970 C 0 0 0 0 0 0 -1.5412 3.8560 -1.0366 C 0 0 0 0 0 0 -1.6626 5.1935 -0.6034 C 0 0 0 0 0 0 -1.4378 5.5323 0.7436 C 0 0 0 0 0 0 -1.0942 4.5330 1.6710 C 0 0 0 0 0 0 -0.9696 3.1970 1.2495 C 0 0 0 0 0 0 -1.1739 2.8483 -0.1040 C 0 0 0 0 0 0 -1.0483 1.4821 -0.5013 N 0 0 0 0 0 0 -2.2155 0.6178 -0.2834 C 0 0 0 0 0 0 -2.1916 0.0114 1.1207 C 0 0 0 0 0 0 -1.1245 -0.1708 1.7069 O 0 0 0 0 0 0 -3.3712 -0.3184 1.6590 N 0 0 0 0 0 0 -3.5151 -0.9044 2.9847 C 0 0 0 0 0 0 -4.9958 -1.1659 3.3085 C 0 0 0 0 0 0 -5.2271 -1.8547 4.6691 C 0 0 0 0 0 0 -4.8421 -0.9566 5.8571 C 0 0 0 0 0 0 -6.6863 -2.3170 4.8029 C 0 0 0 0 0 0 -0.0162 1.0488 -1.2647 C 0 0 0 0 0 0 -0.1377 0.1467 -2.0986 O 0 0 0 0 0 0 1.2833 1.7446 -1.1208 C 0 0 0 0 0 0 2.1204 2.0270 -0.0679 C 0 0 0 0 0 0 3.2971 2.7586 -0.5041 C 0 0 0 0 0 0 3.3537 2.9855 -1.8084 N 0 0 0 0 0 0 2.0199 2.3161 -2.5741 S 0 0 0 0 0 0 4.4176 3.2450 0.3823 C 0 0 0 0 0 0 4.5019 3.0405 1.5912 O 0 0 0 0 0 0 5.3552 3.9425 -0.2533 N 0 0 0 0 0 0 1.8995 1.6454 1.2747 N 0 0 0 0 0 0 -2.4236 2.6350 -2.5961 H 0 0 0 0 0 0 -2.3556 4.3480 -2.9841 H 0 0 0 0 0 0 -0.8819 3.3839 -3.0367 H 0 0 0 0 0 0 -1.9316 5.9712 -1.3036 H 0 0 0 0 0 0 -1.5299 6.5593 1.0661 H 0 0 0 0 0 0 -0.9183 4.7891 2.7057 H 0 0 0 0 0 0 -0.6921 2.4422 1.9717 H 0 0 0 0 0 0 -3.1206 1.2134 -0.4065 H 0 0 0 0 0 0 -2.2872 -0.1948 -1.0076 H 0 0 0 0 0 0 -4.2089 -0.1459 1.1260 H 0 0 0 0 0 0 -2.9471 -1.8356 3.0301 H 0 0 0 0 0 0 -3.0725 -0.2266 3.7163 H 0 0 0 0 0 0 -5.5538 -0.2288 3.2745 H 0 0 0 0 0 0 -5.4129 -1.7973 2.5224 H 0 0 0 0 0 0 -4.6009 -2.7478 4.7076 H 0 0 0 0 0 0 -5.0421 -1.4552 6.8062 H 0 0 0 0 0 0 -3.7813 -0.7064 5.8499 H 0 0 0 0 0 0 -5.4052 -0.0227 5.8509 H 0 0 0 0 0 0 -6.9609 -3.0014 3.9995 H 0 0 0 0 0 0 -6.8488 -2.8426 5.7447 H 0 0 0 0 0 0 -7.3767 -1.4733 4.7715 H 0 0 0 0 0 0 5.2197 4.0601 -1.2476 H 0 0 0 0 0 0 6.1427 4.3068 0.2522 H 0 0 0 0 0 0 1.1832 0.9791 1.5436 H 0 0 0 0 0 0 2.6211 1.8273 1.9667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 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 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 43 1 0 0 0 16 44 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 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04188469 > 42.4873 > 8.35917e-05 > 1 > ZINC04188469-651 $$$$ ZINC04188516 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 6.0749 0.6638 0.0020 C 0 0 0 0 0 0 4.7201 1.2642 0.3810 C 0 0 0 0 0 0 3.7126 0.5985 -0.3656 O 0 0 0 0 0 0 2.3998 0.9685 -0.1696 C 0 0 0 0 0 0 1.4241 0.2644 -0.9013 C 0 0 0 0 0 0 0.0575 0.5726 -0.7666 C 0 0 0 0 0 0 -0.3586 1.5988 0.1098 C 0 0 0 0 0 0 0.6153 2.3123 0.8439 C 0 0 0 0 0 0 1.9818 1.9989 0.7085 C 0 0 0 0 0 0 -1.7455 1.9328 0.2194 N 0 0 0 0 0 0 -2.1024 3.3271 -0.1029 C 0 0 0 0 0 0 -1.9453 3.6107 -1.6000 C 0 0 0 0 0 0 -2.1745 2.7216 -2.4194 O 0 0 0 0 0 0 -1.5804 4.8580 -1.9415 N 0 0 0 0 0 0 -1.3564 5.4065 -3.2831 C 0 0 0 0 0 0 -2.6512 5.3492 -4.1191 C 0 0 0 0 0 0 -0.9444 6.8781 -3.1058 C 0 0 0 0 0 0 -0.2153 4.6526 -3.9959 C 0 0 0 0 0 0 -2.6252 1.0201 0.7179 C 0 0 0 0 0 0 -2.2447 -0.0503 1.2009 O 0 0 0 0 0 0 -4.0849 1.3167 0.7564 C 0 0 0 0 0 0 -5.0526 1.7665 -0.1163 C 0 0 0 0 0 0 -6.3646 1.8141 0.5087 C 0 0 0 0 0 0 -6.3900 1.4149 1.7698 N 0 0 0 0 0 0 -4.8624 0.9291 2.2537 S 0 0 0 0 0 0 -7.6477 2.2650 -0.1478 C 0 0 0 0 0 0 -7.7333 2.7375 -1.2788 O 0 0 0 0 0 0 -8.7338 2.1079 0.6041 N 0 0 0 0 0 0 -4.8486 2.1307 -1.4636 N 0 0 0 0 0 0 6.1037 -0.4029 0.2254 H 0 0 0 0 0 0 6.2715 0.7879 -1.0631 H 0 0 0 0 0 0 6.8838 1.1445 0.5519 H 0 0 0 0 0 0 4.7167 2.3321 0.1574 H 0 0 0 0 0 0 4.5486 1.1363 1.4510 H 0 0 0 0 0 0 1.7292 -0.5223 -1.5755 H 0 0 0 0 0 0 -0.6707 0.0226 -1.3461 H 0 0 0 0 0 0 0.3252 3.0940 1.5295 H 0 0 0 0 0 0 2.6916 2.5632 1.2928 H 0 0 0 0 0 0 -3.1128 3.6014 0.1941 H 0 0 0 0 0 0 -1.4588 4.0026 0.4583 H 0 0 0 0 0 0 -1.4347 5.5013 -1.1801 H 0 0 0 0 0 0 -3.4785 5.8482 -3.6135 H 0 0 0 0 0 0 -2.5184 5.8332 -5.0872 H 0 0 0 0 0 0 -2.9621 4.3232 -4.3191 H 0 0 0 0 0 0 -0.0293 6.9721 -2.5194 H 0 0 0 0 0 0 -0.7595 7.3545 -4.0696 H 0 0 0 0 0 0 -1.7219 7.4564 -2.6048 H 0 0 0 0 0 0 -0.4749 3.6115 -4.1920 H 0 0 0 0 0 0 0.0180 5.1069 -4.9594 H 0 0 0 0 0 0 0.6995 4.6537 -3.4023 H 0 0 0 0 0 0 -8.5844 1.7128 1.5221 H 0 0 0 0 0 0 -9.6358 2.3707 0.2489 H 0 0 0 0 0 0 -3.9457 2.0957 -1.9396 H 0 0 0 0 0 0 -5.6375 2.4158 -2.0379 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 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 39 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 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 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 18 50 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 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04188516 > 41.961 > 9.00179e-05 > 1 > ZINC04188516-652 $$$$ ZINC04191513 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8538 -0.1930 2.6327 C 0 0 0 0 0 0 -0.9976 0.6575 1.3473 C 0 0 1 0 0 0 -0.6491 1.6639 1.5872 H 0 0 0 0 0 0 -0.0829 0.0655 0.2594 C 0 0 0 0 0 0 -0.5270 -0.7172 -0.5812 O 0 0 0 0 0 0 1.2004 0.4326 0.2892 N 0 0 0 0 0 0 2.2181 -0.0111 -0.6483 C 0 0 0 0 0 0 3.2835 1.0831 -0.7687 C 0 0 2 0 0 0 2.8500 1.9864 -1.2038 H 0 0 0 0 0 0 4.5306 0.6772 -1.5520 C 0 0 0 0 0 0 5.6461 1.4934 -0.9100 C 0 0 0 0 0 0 4.9876 2.1492 0.3063 C 0 0 0 0 0 0 3.8001 1.3996 0.5149 O 0 0 0 0 0 0 -2.3924 0.7478 0.8450 N 0 0 0 0 0 0 -3.4089 -0.1222 1.3519 C 0 0 0 0 0 0 -3.3512 -1.5152 1.1210 C 0 0 0 0 0 0 -4.3609 -2.3599 1.6197 C 0 0 0 0 0 0 -5.4329 -1.8201 2.3554 C 0 0 0 0 0 0 -5.4959 -0.4337 2.5919 C 0 0 0 0 0 0 -4.4880 0.4134 2.0927 C 0 0 0 0 0 0 -2.6754 1.6902 -0.0940 C 0 0 0 0 0 0 -2.0102 2.7235 -0.2161 O 0 0 0 0 0 0 -3.8434 1.4655 -0.9765 C 0 0 0 0 0 0 -4.2333 0.4573 -1.8246 C 0 0 0 0 0 0 -5.5067 0.7553 -2.4561 C 0 0 0 0 0 0 -6.0252 1.9289 -2.1242 N 0 0 0 0 0 0 -5.0077 2.7368 -1.0626 S 0 0 0 0 0 0 -6.2429 -0.1326 -3.4295 C 0 0 0 0 0 0 -5.8390 -1.2172 -3.8426 O 0 0 0 0 0 0 -7.4137 0.3522 -3.8347 N 0 0 0 0 0 0 -3.4945 -0.7193 -2.0814 N 0 0 0 0 0 0 -1.0438 -1.2519 2.4561 H 0 0 0 0 0 0 0.1571 -0.1183 3.0343 H 0 0 0 0 0 0 -1.5346 0.1475 3.4133 H 0 0 0 0 0 0 1.5188 1.0735 1.0020 H 0 0 0 0 0 0 2.6534 -0.9393 -0.2765 H 0 0 0 0 0 0 1.7886 -0.2235 -1.6295 H 0 0 0 0 0 0 4.7360 -0.3860 -1.4210 H 0 0 0 0 0 0 4.4251 0.8679 -2.6205 H 0 0 0 0 0 0 6.4651 0.8412 -0.6046 H 0 0 0 0 0 0 6.0517 2.2441 -1.5891 H 0 0 0 0 0 0 5.6274 2.1382 1.1891 H 0 0 0 0 0 0 4.7248 3.1860 0.0897 H 0 0 0 0 0 0 -2.5416 -1.9397 0.5444 H 0 0 0 0 0 0 -4.3146 -3.4223 1.4296 H 0 0 0 0 0 0 -6.2085 -2.4699 2.7345 H 0 0 0 0 0 0 -6.3196 -0.0197 3.1553 H 0 0 0 0 0 0 -4.5480 1.4755 2.2828 H 0 0 0 0 0 0 -7.6736 1.2520 -3.4560 H 0 0 0 0 0 0 -7.9768 -0.1669 -4.4841 H 0 0 0 0 0 0 -2.5503 -0.8677 -1.7361 H 0 0 0 0 0 0 -3.8371 -1.3933 -2.7596 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 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 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 13 1 0 0 0 8 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 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 12 43 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 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04191513 > 2_S_14_4_1_3 > 8_S_13_7_10_9 > 56.6846 > 9.40115e-05 > 1 > 2_S_14_4_1_3 > 8_S_13_7_10_9 > 2_S_14_4_1_3 > 8_S_13_7_10_9 > ZINC04191513-653 $$$$ ZINC04191683 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.5442 2.6802 3.0907 C 0 0 0 0 0 0 -0.8398 3.3470 3.2787 C 0 0 1 0 0 0 -0.7997 3.9065 4.2153 H 0 0 0 0 0 0 -1.0732 4.3267 2.1158 C 0 0 0 0 0 0 -1.5750 3.9291 1.0647 O 0 0 0 0 0 0 -0.6871 5.5965 2.3210 N 0 0 0 0 0 0 -0.7935 6.7435 1.4145 C 0 0 0 0 0 0 -2.2694 7.0271 1.0687 C 0 0 0 0 0 0 -0.2144 7.9601 2.1569 C 0 0 0 0 0 0 0.0288 6.5035 0.1324 C 0 0 0 0 0 0 -1.9645 2.3805 3.3629 N 0 0 0 0 0 0 -1.7593 1.0005 3.0414 C 0 0 0 0 0 0 -1.4925 0.6199 1.7069 C 0 0 0 0 0 0 -1.3039 -0.7334 1.3766 C 0 0 0 0 0 0 -1.3762 -1.7148 2.3803 C 0 0 0 0 0 0 -1.6353 -1.3443 3.7134 C 0 0 0 0 0 0 -1.8294 0.0165 4.0599 C 0 0 0 0 0 0 -2.0730 0.4451 5.3486 O 0 0 0 0 0 0 -2.3500 -0.5313 6.3413 C 0 0 0 0 0 0 -3.1705 2.8358 3.8022 C 0 0 0 0 0 0 -3.2919 3.9030 4.4140 O 0 0 0 0 0 0 -4.3728 2.0024 3.5612 C 0 0 0 0 0 0 -4.9840 1.4666 2.4528 C 0 0 0 0 0 0 -6.1624 0.6977 2.8135 C 0 0 0 0 0 0 -6.4349 0.6804 4.1101 N 0 0 0 0 0 0 -5.3115 1.5978 4.9527 S 0 0 0 0 0 0 -7.0650 -0.0426 1.8568 C 0 0 0 0 0 0 -6.9149 -0.0930 0.6381 O 0 0 0 0 0 0 -8.0857 -0.6664 2.4389 N 0 0 0 0 0 0 -4.5537 1.6423 1.1188 N 0 0 0 0 0 0 0.6445 2.1952 2.1194 H 0 0 0 0 0 0 1.3414 3.4210 3.1558 H 0 0 0 0 0 0 0.7342 1.9350 3.8636 H 0 0 0 0 0 0 -0.3062 5.7921 3.2334 H 0 0 0 0 0 0 -2.8727 7.1622 1.9672 H 0 0 0 0 0 0 -2.3688 7.9311 0.4672 H 0 0 0 0 0 0 -2.7169 6.2143 0.4955 H 0 0 0 0 0 0 0.8317 7.8073 2.4256 H 0 0 0 0 0 0 -0.2613 8.8582 1.5395 H 0 0 0 0 0 0 -0.7659 8.1706 3.0743 H 0 0 0 0 0 0 -0.3702 5.6779 -0.4580 H 0 0 0 0 0 0 0.0234 7.3840 -0.5109 H 0 0 0 0 0 0 1.0691 6.2698 0.3607 H 0 0 0 0 0 0 -1.4486 1.3656 0.9264 H 0 0 0 0 0 0 -1.1112 -1.0161 0.3517 H 0 0 0 0 0 0 -1.2333 -2.7551 2.1269 H 0 0 0 0 0 0 -1.6763 -2.1275 4.4540 H 0 0 0 0 0 0 -1.4780 -1.1552 6.5407 H 0 0 0 0 0 0 -3.1921 -1.1633 6.0551 H 0 0 0 0 0 0 -2.6165 -0.0305 7.2718 H 0 0 0 0 0 0 -8.1449 -0.5729 3.4431 H 0 0 0 0 0 0 -8.7444 -1.1825 1.8837 H 0 0 0 0 0 0 -3.7980 2.2644 0.8564 H 0 0 0 0 0 0 -5.0875 1.2321 0.3579 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 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 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 20 1 0 0 0 12 17 2 0 0 0 12 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 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 48 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 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 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 M END > ZINC04191683 > 2_S_11_4_1_3 > 44.8547 > 5.29583e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC04191683-654 $$$$ ZINC04202240 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.9257 -2.8439 -1.2219 C 0 0 0 0 0 0 -1.5373 -2.2138 -1.0588 C 0 0 0 0 0 0 -1.5977 -0.7995 -0.4631 C 0 0 0 0 0 0 -0.2117 -0.1668 -0.2997 C 0 0 0 0 0 0 -0.3755 1.1292 0.2538 O 0 0 0 0 0 0 0.8419 1.8261 0.4610 C 0 0 2 0 0 0 1.5596 1.2013 0.9966 H 0 0 0 0 0 0 0.6008 3.0797 1.2799 C 0 0 0 0 0 0 1.7367 4.0286 0.8661 C 0 0 1 0 0 0 2.6152 3.8553 1.4899 H 0 0 0 0 0 0 2.0743 3.6322 -0.5109 N 0 0 0 0 0 0 1.4696 2.3378 -0.8384 C 0 0 0 0 0 0 2.9093 4.3228 -1.3259 C 0 0 0 0 0 0 3.6042 5.2635 -0.9313 O 0 0 0 0 0 0 2.9951 3.8834 -2.7613 C 0 0 0 0 0 0 1.8628 3.9706 -3.6088 C 0 0 0 0 0 0 1.9027 3.5840 -4.9063 N 0 0 0 0 0 0 3.0931 3.1270 -5.3589 C 0 0 0 0 0 0 4.2289 3.0485 -4.5218 C 0 0 0 0 0 0 4.1861 3.4211 -3.2218 N 0 0 0 0 0 0 1.2900 5.4971 0.9579 C 0 0 0 0 0 0 0.3358 5.8985 0.2947 O 0 0 0 0 0 0 2.0159 6.2975 1.7387 N 0 0 0 0 0 0 1.8811 7.7432 1.7739 C 0 0 0 0 0 0 3.0191 8.4138 2.5378 C 0 0 0 0 0 0 2.6851 9.3576 3.5338 C 0 0 0 0 0 0 3.6886 10.0117 4.2726 C 0 0 0 0 0 0 5.0420 9.7272 4.0193 C 0 0 0 0 0 0 5.3893 8.7929 3.0264 C 0 0 0 0 0 0 4.3899 8.1364 2.2797 C 0 0 0 0 0 0 4.7797 7.2562 1.3427 N 0 0 0 0 0 0 -3.4371 -2.9276 -0.2623 H 0 0 0 0 0 0 -3.5545 -2.2488 -1.8852 H 0 0 0 0 0 0 -2.8519 -3.8456 -1.6463 H 0 0 0 0 0 0 -1.0416 -2.1808 -2.0300 H 0 0 0 0 0 0 -0.9249 -2.8533 -0.4218 H 0 0 0 0 0 0 -2.0930 -0.8306 0.5082 H 0 0 0 0 0 0 -2.2097 -0.1588 -1.0993 H 0 0 0 0 0 0 0.2883 -0.1100 -1.2676 H 0 0 0 0 0 0 0.4065 -0.7800 0.3579 H 0 0 0 0 0 0 -0.3737 3.4945 1.0132 H 0 0 0 0 0 0 0.5862 2.8820 2.3519 H 0 0 0 0 0 0 2.1967 1.6291 -1.2385 H 0 0 0 0 0 0 0.6895 2.4883 -1.5858 H 0 0 0 0 0 0 0.9186 4.3500 -3.2444 H 0 0 0 0 0 0 3.1419 2.8221 -6.3939 H 0 0 0 0 0 0 5.1730 2.6823 -4.8977 H 0 0 0 0 0 0 2.8411 5.9289 2.1908 H 0 0 0 0 0 0 1.8771 8.1364 0.7556 H 0 0 0 0 0 0 0.9159 7.9980 2.2138 H 0 0 0 0 0 0 1.6494 9.5854 3.7393 H 0 0 0 0 0 0 3.4198 10.7306 5.0333 H 0 0 0 0 0 0 5.8155 10.2256 4.5847 H 0 0 0 0 0 0 6.4341 8.5867 2.8453 H 0 0 0 0 0 0 4.1338 6.9523 0.6196 H 0 0 0 0 0 0 5.7440 7.2485 1.0436 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 6 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 11 1 0 0 0 9 21 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 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 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 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 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 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 31 56 1 0 0 0 M END > ZINC04202240 > 6_R_5_12_8_7 > 9_R_11_21_8_10 > 25.2688 > 9.9225e-05 > 1 > 6_R_5_12_8_7 > 9_R_11_21_8_10 > 6_R_5_12_8_7 > 9_R_11_21_8_10 > ZINC04202240-655 $$$$ ZINC04210217 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4893 -2.4545 0.4777 C 0 0 0 0 0 0 -2.2975 -1.9158 -0.5426 C 0 0 0 0 0 0 -1.9143 -0.7245 -1.1897 C 0 0 0 0 0 0 -0.7262 -0.0651 -0.8169 C 0 0 0 0 0 0 0.0858 -0.6117 0.2005 C 0 0 0 0 0 0 -0.2968 -1.8027 0.8484 C 0 0 0 0 0 0 -0.3691 1.0897 -1.4642 O 0 0 0 0 0 0 -0.1784 2.2130 -0.7010 C 0 0 0 0 0 0 -1.2152 2.7307 0.1020 C 0 0 0 0 0 0 -0.9966 3.8883 0.8718 C 0 0 0 0 0 0 0.2543 4.5353 0.8388 C 0 0 0 0 0 0 1.3014 4.0286 0.0286 C 0 0 0 0 0 0 1.0681 2.8679 -0.7363 C 0 0 0 0 0 0 2.5532 4.5959 -0.0675 O 0 0 0 0 0 0 2.8119 5.7876 0.6644 C 0 0 0 0 0 0 4.2398 6.2443 0.3424 C 0 0 0 0 0 0 4.3778 6.5478 -1.0765 N 0 0 0 0 0 0 4.0536 7.7143 -1.6448 C 0 0 0 0 0 0 3.6418 8.6737 -0.9988 O 0 0 0 0 0 0 4.2023 7.8199 -3.1648 C 0 0 0 0 0 0 5.4178 6.6724 -3.8988 S 0 0 0 0 0 0 6.9743 7.4074 -3.2969 C 0 0 0 0 0 0 8.2260 6.6705 -3.7252 C 0 0 0 0 0 0 8.2119 5.9785 -4.8953 N 0 0 0 0 0 0 7.3964 5.6383 -5.3878 H 0 0 0 0 0 0 9.4151 5.3480 -4.9063 N 0 0 0 0 0 0 9.7021 4.7655 -5.6805 H 0 0 0 0 0 0 10.1092 5.7320 -3.8254 C 0 0 0 0 0 0 11.2546 5.3611 -3.5870 O 0 0 0 0 0 0 9.3233 6.5879 -3.0587 N 0 0 0 0 0 0 -1.7825 -3.3687 0.9739 H 0 0 0 0 0 0 -3.2104 -2.4165 -0.8306 H 0 0 0 0 0 0 -2.5318 -0.3119 -1.9740 H 0 0 0 0 0 0 1.0018 -0.1145 0.4846 H 0 0 0 0 0 0 0.3259 -2.2160 1.6284 H 0 0 0 0 0 0 -2.1758 2.2369 0.1283 H 0 0 0 0 0 0 -1.7912 4.2815 1.4889 H 0 0 0 0 0 0 0.3828 5.4201 1.4433 H 0 0 0 0 0 0 1.8568 2.4723 -1.3586 H 0 0 0 0 0 0 2.0997 6.5711 0.3989 H 0 0 0 0 0 0 2.7215 5.5971 1.7349 H 0 0 0 0 0 0 4.5002 7.1177 0.9435 H 0 0 0 0 0 0 4.9507 5.4611 0.6067 H 0 0 0 0 0 0 4.6787 5.8038 -1.6900 H 0 0 0 0 0 0 3.2263 7.6228 -3.6088 H 0 0 0 0 0 0 4.4658 8.8444 -3.4296 H 0 0 0 0 0 0 7.0412 8.4374 -3.6483 H 0 0 0 0 0 0 6.9545 7.4502 -2.2073 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 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 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 18 19 2 0 0 0 18 20 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 30 2 0 0 0 23 24 1 0 0 0 24 25 1 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 28 30 1 0 0 0 M END > ZINC04210217 > -1.61026 > 9.24411e-05 > 1 > ZINC04210217-656 $$$$ ZINC04213700 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.9925 7.8908 -4.2102 C 0 0 0 0 0 0 -1.2394 7.0205 -2.9661 C 0 0 0 0 0 0 -1.5863 5.5320 -3.2285 C 0 0 0 0 0 0 -0.4226 4.8335 -3.9668 C 0 0 0 0 0 0 -2.8937 5.4227 -4.0444 C 0 0 0 0 0 0 -1.7710 4.9302 -1.9024 N 0 0 0 0 0 0 -2.0740 3.6601 -1.5843 C 0 0 0 0 0 0 -2.2736 2.7777 -2.4184 O 0 0 0 0 0 0 -2.1994 3.3393 -0.0916 C 0 0 0 0 0 0 -1.7780 1.9558 0.1972 N 0 0 0 0 0 0 -0.3793 1.6855 0.0646 C 0 0 0 0 0 0 0.5714 2.4248 0.8034 C 0 0 0 0 0 0 1.9486 2.1744 0.6458 C 0 0 0 0 0 0 2.4002 1.1827 -0.2597 C 0 0 0 0 0 0 1.4474 0.4528 -0.9963 C 0 0 0 0 0 0 0.0704 0.6979 -0.8393 C 0 0 0 0 0 0 3.7254 0.8756 -0.4775 O 0 0 0 0 0 0 4.7073 1.5692 0.2777 C 0 0 0 0 0 0 -2.6105 0.9952 0.6865 C 0 0 0 0 0 0 -2.1774 -0.0672 1.1420 O 0 0 0 0 0 0 -4.0812 1.2265 0.7487 C 0 0 0 0 0 0 -5.0788 1.6521 -0.1022 C 0 0 0 0 0 0 -6.3835 1.6284 0.5392 C 0 0 0 0 0 0 -6.3753 1.2013 1.7913 N 0 0 0 0 0 0 -4.8218 0.7728 2.2462 S 0 0 0 0 0 0 -7.6934 2.0364 -0.0920 C 0 0 0 0 0 0 -7.8141 2.5282 -1.2115 O 0 0 0 0 0 0 -8.7618 1.8162 0.6694 N 0 0 0 0 0 0 -4.9082 2.0541 -1.4434 N 0 0 0 0 0 0 -0.1528 7.5288 -4.8025 H 0 0 0 0 0 0 -1.8684 7.9383 -4.8564 H 0 0 0 0 0 0 -0.7576 8.9140 -3.9164 H 0 0 0 0 0 0 -2.0423 7.4824 -2.3890 H 0 0 0 0 0 0 -0.3503 7.0786 -2.3358 H 0 0 0 0 0 0 -0.6183 3.7727 -4.1255 H 0 0 0 0 0 0 -0.2552 5.2610 -4.9548 H 0 0 0 0 0 0 0.5113 4.9117 -3.4095 H 0 0 0 0 0 0 -3.7232 5.9216 -3.5427 H 0 0 0 0 0 0 -2.7911 5.8663 -5.0342 H 0 0 0 0 0 0 -3.1878 4.3856 -4.2071 H 0 0 0 0 0 0 -1.6466 5.5594 -1.1258 H 0 0 0 0 0 0 -3.2168 3.5629 0.2232 H 0 0 0 0 0 0 -1.5786 4.0306 0.4759 H 0 0 0 0 0 0 0.2559 3.1778 1.5095 H 0 0 0 0 0 0 2.6404 2.7563 1.2344 H 0 0 0 0 0 0 1.7780 -0.3049 -1.6913 H 0 0 0 0 0 0 -0.6402 0.1295 -1.4228 H 0 0 0 0 0 0 4.5791 1.4012 1.3479 H 0 0 0 0 0 0 5.6965 1.2031 0.0032 H 0 0 0 0 0 0 4.6838 2.6403 0.0732 H 0 0 0 0 0 0 -8.5835 1.4089 1.5767 H 0 0 0 0 0 0 -9.6789 2.0467 0.3308 H 0 0 0 0 0 0 -4.0113 2.0661 -1.9317 H 0 0 0 0 0 0 -5.7164 2.3150 -2.0022 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 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 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 41 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 9 43 1 0 0 0 10 11 1 0 0 0 10 19 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 1 0 0 0 18 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 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 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04213700 > 43.2736 > 7.64518e-05 > 1 > ZINC04213700-657 $$$$ ZINC04217906 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4843 -0.9828 10.5276 C 0 0 0 0 0 0 -2.0250 0.3170 10.5366 C 0 0 0 0 0 0 -2.2238 1.0060 9.3249 C 0 0 0 0 0 0 -1.8754 0.4020 8.0980 C 0 0 0 0 0 0 -1.3462 -0.9073 8.0933 C 0 0 0 0 0 0 -1.1472 -1.5953 9.3056 C 0 0 0 0 0 0 -2.0711 1.1627 6.7905 C 0 0 0 0 0 0 -0.9239 1.1600 5.8557 N 0 0 0 0 0 0 -1.2329 0.7255 4.4811 C 0 0 0 0 0 0 -1.8608 1.8604 3.6716 C 0 0 0 0 0 0 -2.7487 2.5537 4.1623 O 0 0 0 0 0 0 -1.4095 2.0338 2.4234 N 0 0 0 0 0 0 -1.8863 3.0534 1.4944 C 0 0 0 0 0 0 -0.7680 3.4505 0.5099 C 0 0 0 0 0 0 -1.2159 2.9835 -0.8820 C 0 0 0 0 0 0 -2.3423 1.9816 -0.6360 C 0 0 0 0 0 0 -3.0261 2.4991 0.6274 C 0 0 0 0 0 0 0.3718 1.3486 6.2217 C 0 0 0 0 0 0 1.3106 1.0564 5.4720 O 0 0 0 0 0 0 0.6578 1.9795 7.5433 C 0 0 0 0 0 0 1.6703 1.6329 8.4110 C 0 0 0 0 0 0 1.4496 2.5484 9.4984 C 0 0 0 0 0 0 0.4315 3.3729 9.2696 N 0 0 0 0 0 0 -0.0738 3.0223 8.0157 O 0 0 0 0 0 0 2.2849 2.5806 10.7567 C 0 0 0 0 0 0 3.2755 1.8782 10.9461 O 0 0 0 0 0 0 1.8631 3.4471 11.6727 N 0 0 0 0 0 0 2.6514 0.6118 8.2465 N 0 0 0 0 0 0 -1.3274 -1.5101 11.4574 H 0 0 0 0 0 0 -2.2838 0.7881 11.4736 H 0 0 0 0 0 0 -2.6275 2.0085 9.3444 H 0 0 0 0 0 0 -1.0805 -1.3873 7.1625 H 0 0 0 0 0 0 -0.7310 -2.5923 9.2987 H 0 0 0 0 0 0 -2.3231 2.2024 7.0059 H 0 0 0 0 0 0 -2.9629 0.7531 6.3146 H 0 0 0 0 0 0 -1.9454 -0.0991 4.5123 H 0 0 0 0 0 0 -0.3703 0.3226 3.9485 H 0 0 0 0 0 0 -0.6766 1.4240 2.0961 H 0 0 0 0 0 0 -2.2262 3.9304 2.0507 H 0 0 0 0 0 0 0.1874 2.9968 0.7777 H 0 0 0 0 0 0 -0.6104 4.5302 0.5143 H 0 0 0 0 0 0 -1.6043 3.8347 -1.4434 H 0 0 0 0 0 0 -0.3981 2.5557 -1.4632 H 0 0 0 0 0 0 -3.0265 1.9015 -1.4816 H 0 0 0 0 0 0 -1.9253 0.9908 -0.4501 H 0 0 0 0 0 0 -3.7035 3.3125 0.3625 H 0 0 0 0 0 0 -3.6246 1.7372 1.1292 H 0 0 0 0 0 0 1.0458 3.9915 11.4358 H 0 0 0 0 0 0 2.3589 3.5363 12.5416 H 0 0 0 0 0 0 2.8415 0.2111 7.3359 H 0 0 0 0 0 0 3.3976 0.5130 8.9277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 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 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 46 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04217906 > 58.8218 > 0.000110274 > 1 > ZINC04217906-658 $$$$ ZINC04217907 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.4655 -1.0729 -6.2667 C 0 0 0 0 0 0 1.8422 -1.7392 -5.0707 O 0 0 0 0 0 0 1.2135 -1.3715 -3.9017 C 0 0 0 0 0 0 1.7096 -1.9300 -2.7081 C 0 0 0 0 0 0 1.1452 -1.5921 -1.4640 C 0 0 0 0 0 0 0.0710 -0.6820 -1.3951 C 0 0 0 0 0 0 -0.4567 -0.1462 -2.5891 C 0 0 0 0 0 0 0.1141 -0.4805 -3.8324 C 0 0 0 0 0 0 -0.4946 -0.2758 -0.0370 C 0 0 0 0 0 0 -0.7421 1.1687 0.1818 N 0 0 0 0 0 0 -2.0698 1.5011 0.7304 C 0 0 0 0 0 0 -2.1140 1.2697 2.2406 C 0 0 0 0 0 0 -1.7077 0.2122 2.7163 O 0 0 0 0 0 0 -2.6250 2.2545 2.9892 N 0 0 0 0 0 0 -2.7550 2.2160 4.4417 C 0 0 0 0 0 0 -4.1096 1.6087 4.8630 C 0 0 0 0 0 0 -4.8598 2.7008 5.6346 C 0 0 0 0 0 0 -4.2089 4.0128 5.2036 C 0 0 0 0 0 0 -2.7397 3.6436 5.0087 C 0 0 0 0 0 0 0.0788 2.1743 -0.2246 C 0 0 0 0 0 0 -0.2911 3.3539 -0.2425 O 0 0 0 0 0 0 1.4771 1.8421 -0.6183 C 0 0 0 0 0 0 2.1442 2.3182 -1.7252 C 0 0 0 0 0 0 3.4014 1.6263 -1.6261 C 0 0 0 0 0 0 3.4770 0.8635 -0.5391 N 0 0 0 0 0 0 2.2505 1.0008 0.1157 O 0 0 0 0 0 0 4.5131 1.7523 -2.6407 C 0 0 0 0 0 0 4.5040 2.5484 -3.5774 O 0 0 0 0 0 0 5.5279 0.9151 -2.4494 N 0 0 0 0 0 0 1.6651 3.2336 -2.7080 N 0 0 0 0 0 0 1.5983 0.0067 -6.1809 H 0 0 0 0 0 0 2.0967 -1.4184 -7.0852 H 0 0 0 0 0 0 0.4308 -1.2906 -6.5342 H 0 0 0 0 0 0 2.5433 -2.6153 -2.7487 H 0 0 0 0 0 0 1.5622 -2.0156 -0.5615 H 0 0 0 0 0 0 -1.2867 0.5446 -2.5594 H 0 0 0 0 0 0 -0.3057 -0.0321 -4.7194 H 0 0 0 0 0 0 0.1853 -0.6104 0.7486 H 0 0 0 0 0 0 -1.4062 -0.8553 0.1137 H 0 0 0 0 0 0 -2.3963 2.5159 0.4985 H 0 0 0 0 0 0 -2.8235 0.8611 0.2712 H 0 0 0 0 0 0 -2.9300 3.0954 2.5240 H 0 0 0 0 0 0 -1.9266 1.6465 4.8702 H 0 0 0 0 0 0 -4.6922 1.2977 3.9943 H 0 0 0 0 0 0 -3.9707 0.7193 5.4794 H 0 0 0 0 0 0 -4.7126 2.5565 6.7060 H 0 0 0 0 0 0 -5.9340 2.6840 5.4462 H 0 0 0 0 0 0 -4.3490 4.8113 5.9332 H 0 0 0 0 0 0 -4.6373 4.3463 4.2574 H 0 0 0 0 0 0 -2.2433 3.6363 5.9806 H 0 0 0 0 0 0 -2.2022 4.3587 4.3840 H 0 0 0 0 0 0 5.4566 0.2936 -1.6563 H 0 0 0 0 0 0 6.3068 0.9205 -3.0833 H 0 0 0 0 0 0 0.8861 3.8483 -2.5057 H 0 0 0 0 0 0 2.3022 3.5743 -3.4215 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 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 20 1 0 0 0 11 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 15 1 0 0 0 14 42 1 0 0 0 15 19 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 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 50 1 0 0 0 19 51 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 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 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04217907 > 58.5079 > 7.81729e-05 > 1 > ZINC04217907-659 $$$$ ZINC04217908 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7665 5.3525 -2.0405 C 0 0 0 0 0 0 0.5771 4.9572 -3.3772 C 0 0 0 0 0 0 -0.4105 4.0054 -3.6928 C 0 0 0 0 0 0 -1.2041 3.4376 -2.6773 C 0 0 0 0 0 0 -1.0018 3.8145 -1.3259 C 0 0 0 0 0 0 -0.0245 4.7884 -1.0219 C 0 0 0 0 0 0 -1.8249 3.2032 -0.1899 C 0 0 0 0 0 0 -1.7534 1.7332 -0.0122 N 0 0 0 0 0 0 -3.0551 1.0556 0.1377 C 0 0 0 0 0 0 -3.5820 1.1788 1.5672 C 0 0 0 0 0 0 -3.4769 2.2397 2.1790 O 0 0 0 0 0 0 -4.1587 0.0915 2.0933 N 0 0 0 0 0 0 -4.7087 0.0052 3.4422 C 0 0 0 0 0 0 -3.6313 -0.4615 4.4316 C 0 0 0 0 0 0 -3.7801 -1.9800 4.4830 C 0 0 0 0 0 0 -5.2871 -2.2076 4.3768 C 0 0 0 0 0 0 -5.8193 -1.0624 3.5036 C 0 0 0 0 0 0 -0.6294 0.9853 -0.1624 C 0 0 0 0 0 0 -0.6687 -0.2386 -0.3289 O 0 0 0 0 0 0 0.6916 1.6616 -0.0391 C 0 0 0 0 0 0 1.7873 1.4673 -0.8505 C 0 0 0 0 0 0 2.7456 2.3674 -0.2668 C 0 0 0 0 0 0 2.2614 3.0051 0.7955 N 0 0 0 0 0 0 0.9487 2.5535 0.9524 O 0 0 0 0 0 0 4.1472 2.5660 -0.7946 C 0 0 0 0 0 0 4.6126 1.9649 -1.7601 O 0 0 0 0 0 0 4.8655 3.4599 -0.1218 N 0 0 0 0 0 0 1.8952 0.6037 -1.9790 N 0 0 0 0 0 0 -2.4208 2.2938 -3.1212 Cl 0 0 0 0 0 0 1.5217 6.0854 -1.7945 H 0 0 0 0 0 0 1.1852 5.3850 -4.1610 H 0 0 0 0 0 0 -0.5618 3.7069 -4.7197 H 0 0 0 0 0 0 0.1415 5.0923 0.0022 H 0 0 0 0 0 0 -2.8564 3.5243 -0.3394 H 0 0 0 0 0 0 -1.5270 3.6581 0.7561 H 0 0 0 0 0 0 -3.7857 1.5127 -0.5298 H 0 0 0 0 0 0 -3.0337 0.0061 -0.1594 H 0 0 0 0 0 0 -4.1854 -0.7466 1.5336 H 0 0 0 0 0 0 -5.1036 0.9791 3.7414 H 0 0 0 0 0 0 -2.6233 -0.1427 4.1611 H 0 0 0 0 0 0 -3.8435 -0.0447 5.4174 H 0 0 0 0 0 0 -3.3511 -2.4141 5.3870 H 0 0 0 0 0 0 -3.2741 -2.4284 3.6267 H 0 0 0 0 0 0 -5.7340 -2.1453 5.3702 H 0 0 0 0 0 0 -5.5303 -3.1906 3.9714 H 0 0 0 0 0 0 -6.7303 -0.6494 3.9393 H 0 0 0 0 0 0 -6.0877 -1.4269 2.5110 H 0 0 0 0 0 0 4.4140 3.9028 0.6659 H 0 0 0 0 0 0 5.8116 3.6509 -0.4000 H 0 0 0 0 0 0 1.2327 -0.1478 -2.1303 H 0 0 0 0 0 0 2.7890 0.4908 -2.4470 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 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 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 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 46 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 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04217908 > 58.7436 > 9.16087e-05 > 1 > ZINC04217908-660 $$$$ ZINC04221337 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9925 -7.3665 -0.9725 C 0 0 0 0 0 0 0.1239 -6.5100 -1.5264 C 0 0 0 0 0 0 1.1217 -7.1457 -2.1249 N 0 0 0 0 0 0 2.1210 -6.4039 -2.6302 C 0 0 0 0 0 0 3.2072 -7.0240 -3.2753 C 0 0 0 0 0 0 4.2649 -6.2647 -3.8118 C 0 0 0 0 0 0 4.2436 -4.8617 -3.7055 C 0 0 0 0 0 0 3.1656 -4.2222 -3.0637 C 0 0 0 0 0 0 2.1098 -4.9956 -2.5293 C 0 0 0 0 0 0 0.9937 -4.4450 -1.8728 C 0 0 0 0 0 0 0.0029 -5.1989 -1.3734 N 0 0 0 0 0 0 0.7917 -2.7013 -1.6446 S 0 0 0 0 0 0 -0.7841 -2.4956 -0.7485 C 0 0 0 0 0 0 -1.1592 -1.0482 -0.4381 C 0 0 0 0 0 0 -2.1632 -0.8036 0.2254 O 0 0 0 0 0 0 -0.3604 -0.0831 -0.9113 N 0 0 0 0 0 0 -0.5765 1.3477 -0.7308 C 0 0 0 0 0 0 -0.1771 1.8126 0.6798 C 0 0 0 0 0 0 -0.3722 3.3058 0.8612 C 0 0 0 0 0 0 0.7153 4.1909 0.6928 C 0 0 0 0 0 0 0.5270 5.5779 0.8564 C 0 0 0 0 0 0 -0.7486 6.0751 1.1833 C 0 0 0 0 0 0 -1.8378 5.1993 1.3561 C 0 0 0 0 0 0 -1.6478 3.8123 1.1932 C 0 0 0 0 0 0 -0.9656 7.8384 1.4046 S 0 0 0 0 0 0 -0.4937 8.5444 0.2069 O 0 0 0 0 0 0 -2.3007 8.0869 1.9638 O 0 0 0 0 0 0 0.1367 8.1982 2.6466 N 0 0 0 0 0 0 -1.7292 -7.5662 -1.7500 H 0 0 0 0 0 0 -0.6058 -8.3196 -0.6111 H 0 0 0 0 0 0 -1.4935 -6.8675 -0.1426 H 0 0 0 0 0 0 3.2136 -8.1001 -3.3514 H 0 0 0 0 0 0 5.0906 -6.7585 -4.3039 H 0 0 0 0 0 0 5.0553 -4.2759 -4.1173 H 0 0 0 0 0 0 3.1581 -3.1448 -2.9874 H 0 0 0 0 0 0 -0.7321 -3.0482 0.1899 H 0 0 0 0 0 0 -1.5870 -2.9423 -1.3354 H 0 0 0 0 0 0 0.4391 -0.3890 -1.4485 H 0 0 0 0 0 0 0.0090 1.8826 -1.4791 H 0 0 0 0 0 0 -1.6237 1.5880 -0.9256 H 0 0 0 0 0 0 -0.7708 1.2902 1.4320 H 0 0 0 0 0 0 0.8637 1.5564 0.8814 H 0 0 0 0 0 0 1.6949 3.8127 0.4375 H 0 0 0 0 0 0 1.3480 6.2693 0.7315 H 0 0 0 0 0 0 -2.8110 5.5946 1.6093 H 0 0 0 0 0 0 -2.4841 3.1386 1.3216 H 0 0 0 0 0 0 -0.2439 7.8530 3.5246 H 0 0 0 0 0 0 0.2520 9.2085 2.6799 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 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 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 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 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 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04221337 > -135.307 > 0.000153703 > 1 > ZINC04221337-661 $$$$ ZINC04221592 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.3025 3.6817 1.0203 C 0 0 0 0 0 0 3.4479 3.3376 0.0457 C 0 0 0 0 0 0 2.7192 2.0133 -0.0199 C 0 0 0 0 0 0 1.2827 2.2245 0.0249 N 0 0 0 0 0 0 0.3731 1.2034 -0.1416 C 0 0 0 0 0 0 0.6351 0.0258 -0.3778 O 0 0 0 0 0 0 -0.8555 1.7131 -0.0298 O 0 0 0 0 0 0 -1.9861 0.8495 -0.0491 C 0 0 2 0 0 0 -1.7222 -0.1627 0.2641 H 0 0 0 0 0 0 -2.5217 0.8126 -1.4927 C 0 0 0 0 0 0 -3.9287 0.2271 -1.5950 C 0 0 0 0 0 0 -4.7307 0.1376 -0.5141 C 0 0 0 0 0 0 -4.3681 0.6171 0.8822 C 0 0 2 0 0 0 -5.1604 1.3026 1.1912 H 0 0 0 0 0 0 -3.0286 1.3991 0.9413 C 0 0 1 0 0 0 -3.2207 2.4470 0.7027 H 0 0 0 0 0 0 -2.5072 1.3135 2.2601 O 0 0 0 0 0 0 -4.3608 -0.4937 1.8305 N 0 0 0 0 0 0 -5.4392 -1.0815 2.3620 C 0 0 0 0 0 0 -6.5825 -0.7505 2.0564 O 0 0 0 0 0 0 -5.2105 -2.1736 3.3336 C 0 0 0 0 0 0 -6.1043 -3.0485 3.8957 C 0 0 0 0 0 0 -5.4999 -3.9647 4.8080 C 0 0 0 0 0 0 -4.1482 -3.7746 4.9357 C 0 0 0 0 0 0 -3.5895 -2.4597 3.9358 S 0 0 0 0 0 0 -4.4479 -0.2667 -2.8711 C 0 0 0 0 0 0 -5.5199 -0.8493 -3.0214 O 0 0 0 0 0 0 -3.6361 -0.0229 -3.9094 N 0 0 0 0 0 0 -3.9224 -0.3809 -5.2981 C 0 0 0 0 0 0 -3.6988 -1.8821 -5.5697 C 0 0 0 0 0 0 -3.9905 -2.2528 -7.0245 C 0 0 0 0 0 0 -3.5708 -1.5654 -7.9469 O 0 0 0 0 0 0 -4.7086 -3.3443 -7.2601 N 0 0 0 0 0 0 4.7983 4.6415 1.0133 H 0 0 0 0 0 0 4.5196 3.0110 1.8392 H 0 0 0 0 0 0 3.2566 4.0331 -0.7597 H 0 0 0 0 0 0 3.0185 1.3678 0.8081 H 0 0 0 0 0 0 2.9918 1.5001 -0.9439 H 0 0 0 0 0 0 0.9031 3.1307 0.2476 H 0 0 0 0 0 0 -2.5483 1.8204 -1.9095 H 0 0 0 0 0 0 -1.8191 0.2307 -2.0911 H 0 0 0 0 0 0 -5.7235 -0.2869 -0.6053 H 0 0 0 0 0 0 -3.1733 1.6182 2.8590 H 0 0 0 0 0 0 -3.4511 -0.7785 2.1672 H 0 0 0 0 0 0 -7.1626 -3.0529 3.6767 H 0 0 0 0 0 0 -6.0727 -4.7181 5.3301 H 0 0 0 0 0 0 -3.4480 -4.3203 5.5527 H 0 0 0 0 0 0 -2.7728 0.4630 -3.7243 H 0 0 0 0 0 0 -4.9490 -0.1026 -5.5461 H 0 0 0 0 0 0 -3.2789 0.2161 -5.9459 H 0 0 0 0 0 0 -2.6648 -2.1514 -5.3527 H 0 0 0 0 0 0 -4.3267 -2.4783 -4.9065 H 0 0 0 0 0 0 -5.0685 -3.9003 -6.5010 H 0 0 0 0 0 0 -4.8987 -3.5813 -8.2211 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 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 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 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 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 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 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 > ZINC04221592 > 8_R_7_15_10_9 > 13_R_18_15_12_14 > 15_R_17_8_13_16 > -62.7249 > 8.31864e-05 > 1 > 8_R_7_15_10_9 > 13_R_18_15_12_14 > 15_R_17_8_13_16 > 8_R_7_15_10_9 > 13_R_18_15_12_14 > 15_R_17_8_13_16 > ZINC04221592-662 $$$$ ZINC04222193 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4944 2.0922 -16.9649 C 0 0 0 0 0 0 0.3979 3.4242 -17.4064 C 0 0 0 0 0 0 -0.2722 4.3738 -16.6134 C 0 0 0 0 0 0 -0.8442 3.9960 -15.3834 C 0 0 0 0 0 0 -0.7535 2.6588 -14.9243 C 0 0 0 0 0 0 -0.0783 1.7162 -15.7341 C 0 0 0 0 0 0 -1.3442 2.2371 -13.6382 C 0 0 0 0 0 0 -2.1180 1.0612 -13.5557 C 0 0 0 0 0 0 -2.6859 0.6552 -12.3355 C 0 0 0 0 0 0 -2.4756 1.4058 -11.1612 C 0 0 0 0 0 0 -1.7012 2.6012 -11.2189 C 0 0 0 0 0 0 -1.1552 2.9949 -12.4621 C 0 0 0 0 0 0 -1.5239 3.5347 -10.0429 C 0 0 0 0 0 0 -1.6036 4.7470 -10.2421 O 0 0 0 0 0 0 -1.2637 3.0162 -8.8117 N 0 0 0 0 0 0 -1.4149 3.9175 -7.6438 C 0 0 0 0 0 0 -0.7004 3.4640 -6.3632 C 0 0 0 0 0 0 -0.9910 1.9948 -6.0609 C 0 0 1 0 0 0 -2.0688 1.8484 -5.9571 H 0 0 0 0 0 0 -0.4670 1.1863 -7.2487 C 0 0 0 0 0 0 -1.1427 1.5544 -8.5954 C 0 0 1 0 0 0 -0.4911 1.1354 -9.3646 H 0 0 0 0 0 0 -2.5241 0.8952 -8.7631 C 0 0 0 0 0 0 -3.0873 0.3481 -7.8200 O 0 0 0 0 0 0 -3.0821 0.9148 -9.9772 N 0 0 0 0 0 0 -0.3403 1.5647 -4.8254 N 0 0 0 0 0 0 -0.8235 1.7953 -3.5985 C 0 0 0 0 0 0 -1.8446 2.4452 -3.3904 O 0 0 0 0 0 0 -0.0485 1.2040 -2.4178 C 0 0 0 0 0 0 -0.7934 1.4070 -1.0816 C 0 0 0 0 0 0 -0.0670 0.8079 0.1277 C 0 0 0 0 0 0 -1.4927 4.9322 -14.6504 F 0 0 0 0 0 0 1.0084 1.3585 -17.5698 H 0 0 0 0 0 0 0.8346 3.7178 -18.3502 H 0 0 0 0 0 0 -0.3545 5.3980 -16.9460 H 0 0 0 0 0 0 0.0102 0.6910 -15.4056 H 0 0 0 0 0 0 -2.2931 0.4690 -14.4425 H 0 0 0 0 0 0 -3.2788 -0.2481 -12.3121 H 0 0 0 0 0 0 -0.5872 3.9140 -12.5166 H 0 0 0 0 0 0 -2.4833 4.0119 -7.4414 H 0 0 0 0 0 0 -1.0640 4.9262 -7.8717 H 0 0 0 0 0 0 -1.0245 4.0954 -5.5344 H 0 0 0 0 0 0 0.3735 3.6246 -6.4686 H 0 0 0 0 0 0 0.6077 1.3443 -7.3485 H 0 0 0 0 0 0 -0.5880 0.1184 -7.0571 H 0 0 0 0 0 0 -3.9449 0.3994 -10.0696 H 0 0 0 0 0 0 0.5036 1.0220 -4.9200 H 0 0 0 0 0 0 0.9344 1.6756 -2.3816 H 0 0 0 0 0 0 0.1084 0.1410 -2.6054 H 0 0 0 0 0 0 -1.7902 0.9683 -1.1675 H 0 0 0 0 0 0 -0.9452 2.4774 -0.9252 H 0 0 0 0 0 0 0.0761 -0.2653 -0.0116 H 0 0 0 0 0 0 0.9251 1.2518 0.2297 H 0 0 0 0 0 0 -1.7443 0.6098 1.2933 H 0 0 0 0 0 0 -0.3426 0.6394 2.1579 H 0 0 0 0 0 0 -0.8318 1.0384 1.3687 N 0 3 0 0 0 0 -0.9492 2.0312 1.5191 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 32 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 9 38 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 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 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 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 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 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 56 1 0 0 0 54 56 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04222193 > 18_S_26_20_17_19 > 21_S_15_23_20_22 > 25.0493 > 9.08801e-05 > 1 > 18_S_26_20_17_19 > 21_S_15_23_20_22 > 18_S_26_20_17_19 > 21_S_15_23_20_22 > ZINC04222193-663 $$$$ ZINC04222194 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1286 1.5753 -0.2233 C 0 0 0 0 0 0 1.1054 2.2724 -0.3804 C 0 0 0 0 0 0 2.1913 1.5537 0.0560 C 0 0 0 0 0 0 1.7021 -0.0062 0.6798 S 0 0 0 0 0 0 0.0295 0.3342 0.3348 C 0 0 0 0 0 0 3.6017 1.9399 0.0642 C 0 0 0 0 0 0 3.9627 3.3017 0.1050 C 0 0 0 0 0 0 5.3143 3.6886 0.1043 C 0 0 0 0 0 0 6.3375 2.7196 0.0765 C 0 0 0 0 0 0 5.9962 1.3369 0.0174 C 0 0 0 0 0 0 4.6300 0.9748 0.0049 C 0 0 0 0 0 0 7.0173 0.2354 -0.1463 C 0 0 0 0 0 0 6.7698 -0.6758 -0.9366 O 0 0 0 0 0 0 8.1612 0.2709 0.5899 N 0 0 0 0 0 0 9.2658 -0.6308 0.1830 C 0 0 0 0 0 0 10.3286 -0.8984 1.2578 C 0 0 0 0 0 0 10.7927 0.4030 1.9104 C 0 0 1 0 0 0 11.1975 1.0718 1.1470 H 0 0 0 0 0 0 9.5616 1.0370 2.5594 C 0 0 0 0 0 0 8.4295 1.3668 1.5519 C 0 0 1 0 0 0 7.5407 1.5251 2.1657 H 0 0 0 0 0 0 8.6864 2.6746 0.7803 C 0 0 0 0 0 0 9.7811 3.2283 0.8126 O 0 0 0 0 0 0 7.6707 3.2028 0.0907 N 0 0 0 0 0 0 11.8266 0.1585 2.9133 N 0 0 0 0 0 0 13.1220 -0.0280 2.6323 C 0 0 0 0 0 0 13.5616 -0.0658 1.4862 O 0 0 0 0 0 0 14.0786 -0.1933 3.8163 C 0 0 0 0 0 0 15.5532 -0.2331 3.3635 C 0 0 0 0 0 0 16.5503 -0.3709 4.5193 C 0 0 0 0 0 0 -1.0749 2.0034 -0.5227 H 0 0 0 0 0 0 1.1487 3.2625 -0.8099 H 0 0 0 0 0 0 -0.7291 -0.4012 0.5627 H 0 0 0 0 0 0 3.1971 4.0625 0.1436 H 0 0 0 0 0 0 5.5540 4.7418 0.1408 H 0 0 0 0 0 0 4.3719 -0.0719 -0.0746 H 0 0 0 0 0 0 8.8863 -1.6000 -0.1475 H 0 0 0 0 0 0 9.7461 -0.1848 -0.6897 H 0 0 0 0 0 0 9.9234 -1.5766 2.0102 H 0 0 0 0 0 0 11.1723 -1.4175 0.8002 H 0 0 0 0 0 0 9.8472 1.9417 3.0995 H 0 0 0 0 0 0 9.1621 0.3603 3.3159 H 0 0 0 0 0 0 7.8499 4.1036 -0.3278 H 0 0 0 0 0 0 11.5383 0.1781 3.8788 H 0 0 0 0 0 0 13.9180 0.6346 4.5082 H 0 0 0 0 0 0 13.8169 -1.1118 4.3433 H 0 0 0 0 0 0 15.6824 -1.0642 2.6663 H 0 0 0 0 0 0 15.7690 0.6754 2.7965 H 0 0 0 0 0 0 16.4399 0.4635 5.2145 H 0 0 0 0 0 0 16.3507 -1.2845 5.0827 H 0 0 0 0 0 0 18.1404 0.4495 3.5144 H 0 0 0 0 0 0 18.5845 -0.4951 4.7885 H 0 0 0 0 0 0 17.9378 -0.4038 4.0173 N 0 3 0 0 0 0 18.0567 -1.1880 3.3905 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 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 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 53 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04222194 > 17_S_25_19_16_18 > 20_S_14_22_19_21 > 12.3601 > 5.62635e-05 > 1 > 17_S_25_19_16_18 > 20_S_14_22_19_21 > 17_S_25_19_16_18 > 20_S_14_22_19_21 > ZINC04222194-664 $$$$ ZINC04222240 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.0290 16.0196 -6.2737 C 0 0 0 0 0 0 3.5648 15.9383 -5.8160 C 0 0 0 0 0 0 2.6503 15.6580 -7.0208 C 0 0 0 0 0 0 3.4083 14.8814 -4.6974 C 0 0 0 0 0 0 2.0306 14.8708 -3.9807 C 0 0 1 0 0 0 1.2512 14.6835 -4.7199 H 0 0 0 0 0 0 1.8737 13.7381 -2.9572 C 0 0 0 0 0 0 1.3665 14.0143 -1.8717 O 0 0 0 0 0 0 2.2627 12.5006 -3.2914 N 0 0 0 0 0 0 2.2271 11.3556 -2.3847 C 0 0 1 0 0 0 2.4866 11.6959 -1.3794 H 0 0 0 0 0 0 0.8483 10.7002 -2.3573 C 0 0 0 0 0 0 0.8166 9.5263 -1.3672 C 0 0 0 0 0 0 1.9533 8.5772 -1.4595 N 0 0 0 0 0 0 3.2871 9.0677 -1.8824 C 0 0 1 0 0 0 3.7898 8.2824 -2.4507 H 0 0 0 0 0 0 3.2168 10.2835 -2.8416 C 0 0 0 0 0 0 4.1485 9.3509 -0.6373 C 0 0 0 0 0 0 4.5090 10.4924 -0.3625 O 0 0 0 0 0 0 4.5079 8.3125 0.1222 N 0 0 0 0 0 0 4.2476 6.9482 -0.1661 C 0 0 0 0 0 0 5.2908 6.0387 0.1012 C 0 0 0 0 0 0 5.1321 4.6666 -0.1597 C 0 0 0 0 0 0 3.9180 4.1697 -0.6765 C 0 0 0 0 0 0 2.8663 5.0824 -0.9215 C 0 0 0 0 0 0 3.0077 6.4688 -0.6815 C 0 0 0 0 0 0 1.7961 7.3524 -0.8862 C 0 0 0 0 0 0 0.6919 6.9265 -0.5439 O 0 0 0 0 0 0 3.7455 2.7388 -0.9311 C 0 0 0 0 0 0 4.5518 1.6525 -0.7231 C 0 0 0 0 0 0 3.8293 0.5134 -1.1774 C 0 0 0 0 0 0 2.6319 0.9870 -1.6322 C 0 0 0 0 0 0 2.5668 2.3390 -1.4911 O 0 0 0 0 0 0 2.7382 16.8056 -2.4991 C 0 0 0 0 0 0 5.6963 16.2737 -5.4490 H 0 0 0 0 0 0 5.3725 15.0738 -6.6957 H 0 0 0 0 0 0 5.1632 16.7845 -7.0404 H 0 0 0 0 0 0 3.3075 16.9242 -5.4290 H 0 0 0 0 0 0 1.5924 15.7012 -6.7640 H 0 0 0 0 0 0 2.8102 16.3947 -7.8103 H 0 0 0 0 0 0 2.8492 14.6772 -7.4561 H 0 0 0 0 0 0 4.2012 15.0080 -3.9579 H 0 0 0 0 0 0 3.6002 13.9019 -5.1389 H 0 0 0 0 0 0 2.6571 12.3348 -4.2056 H 0 0 0 0 0 0 0.5766 10.3430 -3.3519 H 0 0 0 0 0 0 0.0841 11.4246 -2.0714 H 0 0 0 0 0 0 -0.1380 9.0129 -1.5011 H 0 0 0 0 0 0 0.8037 9.9182 -0.3485 H 0 0 0 0 0 0 2.9366 9.9245 -3.8329 H 0 0 0 0 0 0 4.2131 10.7144 -2.9582 H 0 0 0 0 0 0 5.1449 8.5158 0.8776 H 0 0 0 0 0 0 6.2333 6.3865 0.4997 H 0 0 0 0 0 0 5.9544 3.9974 0.0494 H 0 0 0 0 0 0 1.9159 4.7153 -1.2865 H 0 0 0 0 0 0 5.5409 1.6762 -0.2926 H 0 0 0 0 0 0 4.1441 -0.5203 -1.1707 H 0 0 0 0 0 0 1.7552 0.5260 -2.0651 H 0 0 0 0 0 0 3.1561 16.1181 -1.7614 H 0 0 0 0 0 0 3.5547 17.1884 -3.1117 H 0 0 0 0 0 0 2.3153 17.6505 -1.9539 H 0 0 0 0 0 0 1.6835 16.1539 -3.3144 N 0 3 0 0 0 0 0.9587 15.8715 -2.6596 H 0 0 0 0 0 0 1.3039 16.8048 -3.9843 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 61 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 11 1 0 0 0 10 17 1 0 0 0 10 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 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 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 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 29 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 29 33 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 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC04222240 > 5_S_61_7_4_6 > 10_S_9_17_12_11 > 15_S_14_18_17_16 > 31.2039 > 8.55591e-05 > 1 > 5_S_61_7_4_6 > 10_S_9_17_12_11 > 15_S_14_18_17_16 > 5_S_61_7_4_6 > 10_S_9_17_12_11 > 15_S_14_18_17_16 > ZINC04222240-665 $$$$ ZINC04222810 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2874 -8.5963 -0.7156 C 0 0 0 0 0 0 0.1185 -7.1451 -0.9489 C 0 0 0 0 0 0 -0.5715 -6.4558 -1.6971 O 0 0 0 0 0 0 1.3364 -6.6445 -0.2497 C 0 0 0 0 0 0 2.1787 -7.5067 0.4916 C 0 0 0 0 0 0 3.3322 -7.0036 1.1219 C 0 0 0 0 0 0 3.6534 -5.6378 1.0224 C 0 0 0 0 0 0 2.8191 -4.7588 0.3013 C 0 0 0 0 0 0 1.6686 -5.2735 -0.3435 C 0 0 0 0 0 0 3.2171 -3.3965 0.2246 N 0 0 0 0 0 0 2.4507 -2.3184 0.0065 C 0 0 0 0 0 0 1.2325 -2.3298 -0.1212 O 0 0 0 0 0 0 3.1646 -1.1917 -0.0350 N 0 0 0 0 0 0 2.5852 0.1202 -0.3091 C 0 0 1 0 0 0 2.0677 0.1066 -1.2707 H 0 0 0 0 0 0 1.6110 0.5954 0.7724 C 0 0 0 0 0 0 1.6561 2.0059 0.6435 O 0 0 0 0 0 0 3.0154 2.3877 0.4510 C 0 0 1 0 0 0 3.4916 2.5733 1.4145 H 0 0 0 0 0 0 3.6489 1.2147 -0.3022 C 0 0 2 0 0 0 4.5716 0.8986 0.1865 H 0 0 0 0 0 0 3.9328 1.6671 -1.6218 O 0 0 0 0 0 0 3.1985 2.8607 -1.8694 C 0 0 0 0 0 0 3.1556 3.5572 -0.5097 C 0 0 1 0 0 0 4.1092 4.0540 -0.3229 H 0 0 0 0 0 0 2.0671 4.4598 -0.3680 O 0 0 0 0 0 0 2.1544 5.6818 -0.8871 C 0 0 0 0 0 0 3.1349 6.1056 -1.4961 O 0 0 0 0 0 0 0.9662 6.3359 -0.6149 N 0 0 0 0 0 0 0.5646 7.6522 -0.9661 C 0 0 0 0 0 0 1.4152 8.5998 -1.5862 C 0 0 0 0 0 0 0.9370 9.8878 -1.8968 C 0 0 0 0 0 0 -0.3898 10.2440 -1.5910 C 0 0 0 0 0 0 -1.2396 9.3090 -0.9715 C 0 0 0 0 0 0 -0.7632 8.0208 -0.6602 C 0 0 0 0 0 0 -0.4112 -8.7897 0.3494 H 0 0 0 0 0 0 -1.2342 -8.8035 -1.2141 H 0 0 0 0 0 0 0.4675 -9.2708 -1.1179 H 0 0 0 0 0 0 1.9615 -8.5608 0.5827 H 0 0 0 0 0 0 3.9737 -7.6680 1.6826 H 0 0 0 0 0 0 4.5430 -5.2721 1.5141 H 0 0 0 0 0 0 1.0271 -4.6237 -0.9234 H 0 0 0 0 0 0 4.1893 -3.2260 0.4073 H 0 0 0 0 0 0 4.1661 -1.2342 0.0341 H 0 0 0 0 0 0 1.9478 0.3118 1.7711 H 0 0 0 0 0 0 0.5987 0.2159 0.6289 H 0 0 0 0 0 0 3.6643 3.4708 -2.6437 H 0 0 0 0 0 0 2.1924 2.5970 -2.1998 H 0 0 0 0 0 0 0.3012 5.7671 -0.1158 H 0 0 0 0 0 0 2.4398 8.3691 -1.8333 H 0 0 0 0 0 0 1.5931 10.6032 -2.3707 H 0 0 0 0 0 0 -0.7540 11.2327 -1.8307 H 0 0 0 0 0 0 -2.2583 9.5792 -0.7348 H 0 0 0 0 0 0 -1.4306 7.3167 -0.1853 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 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 10 1 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 13 1 0 0 0 13 14 1 0 0 0 13 44 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 45 1 0 0 0 16 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 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 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 M END > ZINC04222810 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > -17.6318 > 8.91909e-05 > 1 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > ZINC04222810-666 $$$$ ZINC04235607 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.5697 11.8450 -2.0073 C 0 0 0 0 0 0 -1.4255 11.2378 -2.5888 O 0 0 0 0 0 0 -1.0686 9.9787 -2.1591 C 0 0 0 0 0 0 0.0645 9.3969 -2.7585 C 0 0 0 0 0 0 0.5054 8.1133 -2.3843 C 0 0 0 0 0 0 -0.1909 7.3820 -1.3938 C 0 0 0 0 0 0 -1.3235 7.9634 -0.7878 C 0 0 0 0 0 0 -1.7623 9.2474 -1.1645 C 0 0 0 0 0 0 0.1865 6.0864 -0.9516 N 0 0 0 0 0 0 1.1616 5.2423 -1.4521 C 0 0 0 0 0 0 1.9242 5.4359 -2.3968 O 0 0 0 0 0 0 1.1416 4.1295 -0.7229 O 0 0 0 0 0 0 2.0436 3.0744 -1.0272 C 0 0 2 0 0 0 3.0461 3.4559 -1.2288 H 0 0 0 0 0 0 1.5859 2.1963 -2.1915 C 0 0 0 0 0 0 2.2508 0.9573 -1.9715 O 0 0 0 0 0 0 2.3682 0.7377 -0.5700 C 0 0 1 0 0 0 3.3668 0.3659 -0.3362 H 0 0 0 0 0 0 2.1182 2.0811 0.1209 C 0 0 2 0 0 0 2.8945 2.3307 0.8452 H 0 0 0 0 0 0 0.8658 1.9231 0.7822 O 0 0 0 0 0 0 0.7406 0.5646 1.1651 C 0 0 0 0 0 0 1.2651 -0.1866 -0.0616 C 0 0 2 0 0 0 0.4654 -0.2573 -0.8020 H 0 0 0 0 0 0 1.7801 -1.5176 0.2470 N 0 0 0 0 0 0 1.0171 -2.5174 0.6926 C 0 0 0 0 0 0 -0.1752 -2.3760 0.9359 O 0 0 0 0 0 0 1.7101 -3.6549 0.8476 N 0 0 0 0 0 0 1.2489 -4.9268 1.2896 C 0 0 0 0 0 0 2.2251 -5.8488 1.7263 C 0 0 0 0 0 0 1.8525 -7.1338 2.1651 C 0 0 0 0 0 0 0.4972 -7.5136 2.1638 C 0 0 0 0 0 0 -0.4863 -6.6079 1.7184 C 0 0 0 0 0 0 -0.1123 -5.3213 1.2790 C 0 0 0 0 0 0 -1.8856 -7.0025 1.7074 C 0 0 0 0 0 0 -2.9980 -7.3194 1.6990 N 0 0 0 0 0 0 -2.4433 11.9864 -0.9332 H 0 0 0 0 0 0 -2.7207 12.8280 -2.4532 H 0 0 0 0 0 0 -3.4701 11.2575 -2.1922 H 0 0 0 0 0 0 0.6044 9.9444 -3.5169 H 0 0 0 0 0 0 1.3828 7.7195 -2.8733 H 0 0 0 0 0 0 -1.8710 7.4272 -0.0268 H 0 0 0 0 0 0 -2.6351 9.6487 -0.6739 H 0 0 0 0 0 0 -0.3295 5.6902 -0.1823 H 0 0 0 0 0 0 1.8313 2.6214 -3.1650 H 0 0 0 0 0 0 0.5077 2.0330 -2.1507 H 0 0 0 0 0 0 1.3568 0.3779 2.0464 H 0 0 0 0 0 0 -0.2929 0.3140 1.4072 H 0 0 0 0 0 0 2.7454 -1.6864 0.0243 H 0 0 0 0 0 0 2.6972 -3.5997 0.6715 H 0 0 0 0 0 0 3.2710 -5.5780 1.7366 H 0 0 0 0 0 0 2.6070 -7.8295 2.5033 H 0 0 0 0 0 0 0.2137 -8.5011 2.5013 H 0 0 0 0 0 0 -0.8886 -4.6547 0.9313 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 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 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 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 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 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 34 2 0 0 0 29 30 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 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 54 1 0 0 0 35 36 3 0 0 0 M END > ZINC04235607 > 13_R_12_19_15_14 > 17_R_16_19_23_18 > 19_S_21_13_17_20 > 23_S_25_17_22_24 > -18.3183 > 6.44006e-05 > 1 > 13_R_12_19_15_14 > 17_R_16_19_23_18 > 19_S_21_13_17_20 > 23_S_25_17_22_24 > 13_R_12_19_15_14 > 17_R_16_19_23_18 > 19_S_21_13_17_20 > 23_S_25_17_22_24 > ZINC04235607-667 $$$$ ZINC04240331 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9430 1.1248 5.2711 C 0 0 0 0 0 0 -1.9317 -0.0382 4.4780 C 0 0 0 0 0 0 -1.1762 -0.0739 3.2904 C 0 0 0 0 0 0 -0.4352 1.0570 2.8846 C 0 0 0 0 0 0 -0.4361 2.2150 3.6925 C 0 0 0 0 0 0 -1.1927 2.2498 4.8794 C 0 0 0 0 0 0 0.3616 1.0206 1.5851 C 0 0 0 0 0 0 0.1847 2.1546 0.6474 N 0 0 0 0 0 0 1.4365 2.6741 0.0645 C 0 0 0 0 0 0 1.9854 1.7581 -1.0327 C 0 0 0 0 0 0 1.4711 0.6651 -1.2649 O 0 0 0 0 0 0 3.0447 2.2050 -1.7101 N 0 0 0 0 0 0 3.6956 1.4734 -2.7842 C 0 0 0 0 0 0 4.8706 2.2213 -3.3300 C 0 0 0 0 0 0 5.7690 1.9506 -4.3245 C 0 0 0 0 0 0 6.6633 3.0561 -4.3737 C 0 0 0 0 0 0 6.2459 3.9229 -3.4044 C 0 0 0 0 0 0 5.1546 3.4298 -2.7578 O 0 0 0 0 0 0 -0.9830 2.8080 0.4031 C 0 0 0 0 0 0 -1.0169 3.9199 -0.1304 O 0 0 0 0 0 0 -2.2705 2.1572 0.7471 C 0 0 0 0 0 0 -3.3706 2.5284 1.4816 C 0 0 0 0 0 0 -4.3846 1.4888 1.4897 C 0 0 0 0 0 0 -4.0873 0.4203 0.7649 N 0 0 0 0 0 0 -2.5932 0.6152 0.0297 S 0 0 0 0 0 0 -5.7021 1.5446 2.2221 C 0 0 0 0 0 0 -6.1371 2.5270 2.8190 O 0 0 0 0 0 0 -6.3990 0.4121 2.1824 N 0 0 0 0 0 0 -3.5122 3.7552 2.1663 N 0 0 0 0 0 0 -2.5290 1.1563 6.1781 H 0 0 0 0 0 0 -2.5075 -0.9015 4.7781 H 0 0 0 0 0 0 -1.1837 -0.9690 2.6852 H 0 0 0 0 0 0 0.1272 3.0884 3.3976 H 0 0 0 0 0 0 -1.2061 3.1445 5.4845 H 0 0 0 0 0 0 0.1242 0.1037 1.0442 H 0 0 0 0 0 0 1.4099 0.9171 1.8664 H 0 0 0 0 0 0 1.3379 3.6782 -0.3506 H 0 0 0 0 0 0 2.1871 2.7663 0.8496 H 0 0 0 0 0 0 3.4358 3.1110 -1.4976 H 0 0 0 0 0 0 4.0187 0.4985 -2.4154 H 0 0 0 0 0 0 2.9746 1.2865 -3.5818 H 0 0 0 0 0 0 5.7804 1.0642 -4.9423 H 0 0 0 0 0 0 7.5056 3.1998 -5.0351 H 0 0 0 0 0 0 6.5934 4.8865 -3.0591 H 0 0 0 0 0 0 -5.9815 -0.3442 1.6587 H 0 0 0 0 0 0 -7.2910 0.3525 2.6395 H 0 0 0 0 0 0 -2.9870 4.5596 1.8510 H 0 0 0 0 0 0 -4.4211 3.9625 2.5704 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 19 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 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 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 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04240331 > 10.5352 > 0.000122039 > 1 > ZINC04240331-668 $$$$ ZINC04248899 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 18.4239 0.6431 -3.8542 C 0 0 0 0 0 0 18.0874 1.9259 -3.3472 O 0 0 0 0 0 0 16.7672 2.1815 -3.0484 C 0 0 0 0 0 0 16.4624 3.4637 -2.5524 C 0 0 0 0 0 0 15.1395 3.8138 -2.2195 C 0 0 0 0 0 0 14.0927 2.8793 -2.3670 C 0 0 0 0 0 0 14.3907 1.5954 -2.8806 C 0 0 0 0 0 0 15.7151 1.2471 -3.2138 C 0 0 0 0 0 0 12.6849 3.2733 -2.0189 C 0 0 0 0 0 0 12.3209 4.4417 -2.1516 O 0 0 0 0 0 0 11.9499 2.2793 -1.4987 N 0 0 0 0 0 0 10.6307 2.2439 -1.0306 C 0 0 0 0 0 0 9.6099 3.0988 -1.3212 C 0 0 0 0 0 0 8.3341 2.9289 -0.7868 N 0 0 0 0 0 0 8.0979 1.9254 -0.0011 C 0 0 0 0 0 0 9.1037 1.0135 0.3115 N 0 0 0 0 0 0 8.8957 0.2393 0.9192 H 0 0 0 0 0 0 10.3615 1.0959 -0.1596 C 0 0 0 0 0 0 11.2021 0.2440 0.1302 O 0 0 0 0 0 0 6.5519 1.4669 0.8195 S 0 0 0 0 0 0 5.4806 2.8295 0.2667 C 0 0 0 0 0 0 4.0412 2.7239 0.7621 C 0 0 0 0 0 0 3.4282 3.7386 1.0822 O 0 0 0 0 0 0 3.4937 1.5011 0.8068 N 0 0 0 0 0 0 2.1303 1.2028 1.2317 C 0 0 0 0 0 0 1.1872 1.1721 0.0207 C 0 0 0 0 0 0 1.1589 -0.2907 -0.4159 C 0 0 0 0 0 0 1.2201 -1.0694 0.8971 C 0 0 0 0 0 0 2.0570 -0.2066 1.8521 C 0 0 0 0 0 0 9.6528 4.1874 -2.1585 N 0 0 0 0 0 0 19.4974 0.5993 -4.0375 H 0 0 0 0 0 0 18.1792 -0.1445 -3.1403 H 0 0 0 0 0 0 17.9198 0.4440 -4.8008 H 0 0 0 0 0 0 17.2544 4.1881 -2.4293 H 0 0 0 0 0 0 14.9279 4.8065 -1.8467 H 0 0 0 0 0 0 13.6075 0.8675 -3.0361 H 0 0 0 0 0 0 15.8973 0.2564 -3.6007 H 0 0 0 0 0 0 12.4477 1.4212 -1.3106 H 0 0 0 0 0 0 5.4708 2.8638 -0.8230 H 0 0 0 0 0 0 5.9061 3.7737 0.6092 H 0 0 0 0 0 0 4.0717 0.7241 0.5270 H 0 0 0 0 0 0 1.7958 1.9511 1.9543 H 0 0 0 0 0 0 1.4853 1.8497 -0.7810 H 0 0 0 0 0 0 0.1871 1.4732 0.3367 H 0 0 0 0 0 0 2.0391 -0.5116 -1.0214 H 0 0 0 0 0 0 0.2771 -0.5350 -1.0095 H 0 0 0 0 0 0 0.2118 -1.1822 1.2986 H 0 0 0 0 0 0 1.6326 -2.0706 0.7672 H 0 0 0 0 0 0 1.5891 -0.1729 2.8372 H 0 0 0 0 0 0 3.0484 -0.6393 1.9944 H 0 0 0 0 0 0 8.9367 4.8926 -2.0804 H 0 0 0 0 0 0 10.5856 4.5644 -2.3449 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 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 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04248899 > -51.1783 > 9.28016e-05 > 1 > ZINC04248899-669 $$$$ ZINC04248899 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 18.5231 1.0521 -4.0546 C 0 0 0 0 0 0 18.1881 2.0032 -3.0549 O 0 0 0 0 0 0 16.8562 2.1978 -2.7622 C 0 0 0 0 0 0 16.5544 3.1481 -1.7677 C 0 0 0 0 0 0 15.2202 3.4127 -1.4025 C 0 0 0 0 0 0 14.1582 2.7196 -2.0208 C 0 0 0 0 0 0 14.4545 1.7762 -3.0321 C 0 0 0 0 0 0 15.7902 1.5135 -3.3968 C 0 0 0 0 0 0 12.7401 3.0225 -1.6285 C 0 0 0 0 0 0 12.4261 4.1564 -1.2663 O 0 0 0 0 0 0 11.9239 1.9576 -1.6454 N 0 0 0 0 0 0 10.5712 1.8090 -1.2930 C 0 0 0 0 0 0 9.5835 2.7454 -1.3866 C 0 0 0 0 0 0 8.2959 2.3883 -1.0284 N 0 0 0 0 0 0 8.0193 1.1059 -0.5713 C 0 0 0 0 0 0 8.9168 0.1772 -0.4740 N 0 0 0 0 0 0 7.5667 3.0650 -1.1731 H 0 0 0 0 0 0 10.2387 0.4438 -0.8372 C 0 0 0 0 0 0 11.0968 -0.4388 -0.7797 O 0 0 0 0 0 0 6.2674 0.8567 -0.1269 S 0 0 0 0 0 0 5.4992 2.4963 -0.3471 C 0 0 0 0 0 0 4.0158 2.5665 0.0170 C 0 0 0 0 0 0 3.3933 3.6001 -0.2107 O 0 0 0 0 0 0 3.4504 1.4888 0.5776 N 0 0 0 0 0 0 2.0530 1.3813 0.9798 C 0 0 0 0 0 0 1.1821 0.8514 -0.1786 C 0 0 0 0 0 0 0.6031 -0.4910 0.2845 C 0 0 0 0 0 0 1.5110 -0.9472 1.4241 C 0 0 0 0 0 0 1.9127 0.3549 2.1136 C 0 0 0 0 0 0 9.8286 4.0172 -1.8604 N 0 0 0 0 0 0 19.6067 1.0134 -4.1651 H 0 0 0 0 0 0 18.1837 0.0517 -3.7829 H 0 0 0 0 0 0 18.1029 1.3271 -5.0229 H 0 0 0 0 0 0 17.3580 3.6824 -1.2820 H 0 0 0 0 0 0 15.0119 4.1512 -0.6407 H 0 0 0 0 0 0 13.6625 1.2531 -3.5486 H 0 0 0 0 0 0 15.9711 0.7852 -4.1723 H 0 0 0 0 0 0 12.3875 1.0782 -1.8130 H 0 0 0 0 0 0 5.5994 2.8029 -1.3885 H 0 0 0 0 0 0 6.0249 3.2256 0.2698 H 0 0 0 0 0 0 4.0392 0.6798 0.7156 H 0 0 0 0 0 0 1.6931 2.3549 1.3211 H 0 0 0 0 0 0 1.7707 0.7122 -1.0869 H 0 0 0 0 0 0 0.3857 1.5539 -0.4282 H 0 0 0 0 0 0 0.5451 -1.2223 -0.5226 H 0 0 0 0 0 0 -0.4088 -0.3402 0.6636 H 0 0 0 0 0 0 1.0183 -1.6472 2.1000 H 0 0 0 0 0 0 2.3954 -1.4412 1.0188 H 0 0 0 0 0 0 1.1078 0.6670 2.7812 H 0 0 0 0 0 0 2.8103 0.2508 2.7250 H 0 0 0 0 0 0 9.2252 4.7865 -1.6159 H 0 0 0 0 0 0 10.8132 4.2967 -1.7962 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 30 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 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 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04248899 > -12.45 > 6.76275e-05 > 1 > ZINC04248899-670 $$$$ ZINC04248899 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 18.5882 0.9338 -3.5972 C 0 0 0 0 0 0 18.0178 2.2323 -3.5278 O 0 0 0 0 0 0 16.7433 2.3573 -3.0206 C 0 0 0 0 0 0 16.2170 3.6607 -2.9341 C 0 0 0 0 0 0 14.9218 3.8847 -2.4283 C 0 0 0 0 0 0 14.1209 2.8015 -2.0097 C 0 0 0 0 0 0 14.6497 1.4918 -2.0791 C 0 0 0 0 0 0 15.9468 1.2700 -2.5836 C 0 0 0 0 0 0 12.7473 3.0577 -1.4634 C 0 0 0 0 0 0 12.4824 4.0906 -0.8519 O 0 0 0 0 0 0 11.8345 2.1241 -1.7492 N 0 0 0 0 0 0 10.4472 2.1202 -1.4337 C 0 0 0 0 0 0 9.5703 1.4810 -2.3206 C 0 0 0 0 0 0 8.2712 1.3414 -2.0799 N 0 0 0 0 0 0 7.8369 1.8528 -0.9352 C 0 0 0 0 0 0 8.5492 2.4857 -0.0153 N 0 0 0 0 0 0 11.3515 3.6548 0.3191 H 0 0 0 0 0 0 9.8602 2.6248 -0.2482 C 0 0 0 0 0 0 10.5928 3.2328 0.7216 O 0 0 0 0 0 0 6.0942 1.6662 -0.6446 S 0 0 0 0 0 0 5.9598 2.2056 1.0942 C 0 0 0 0 0 0 4.5626 2.0697 1.6925 C 0 0 0 0 0 0 4.3795 2.3200 2.8808 O 0 0 0 0 0 0 3.5761 1.6738 0.8774 N 0 0 0 0 0 0 2.1838 1.4790 1.2621 C 0 0 0 0 0 0 1.2712 1.6711 0.0418 C 0 0 0 0 0 0 1.0072 0.2618 -0.4843 C 0 0 0 0 0 0 0.9285 -0.5901 0.7802 C 0 0 0 0 0 0 1.9397 0.0352 1.7486 C 0 0 0 0 0 0 10.0063 0.9628 -3.4733 N 0 0 0 0 0 0 19.5955 1.0053 -4.0074 H 0 0 0 0 0 0 18.6668 0.4795 -2.6086 H 0 0 0 0 0 0 18.0115 0.2795 -4.2522 H 0 0 0 0 0 0 16.8183 4.4987 -3.2557 H 0 0 0 0 0 0 14.5421 4.8950 -2.3629 H 0 0 0 0 0 0 14.0743 0.6451 -1.7334 H 0 0 0 0 0 0 16.3119 0.2550 -2.6192 H 0 0 0 0 0 0 12.1362 1.3763 -2.3559 H 0 0 0 0 0 0 6.2686 3.2483 1.1732 H 0 0 0 0 0 0 6.6500 1.6211 1.7033 H 0 0 0 0 0 0 3.8383 1.4807 -0.0789 H 0 0 0 0 0 0 1.9145 2.1998 2.0378 H 0 0 0 0 0 0 1.6884 2.3351 -0.7168 H 0 0 0 0 0 0 0.3277 2.1127 0.3670 H 0 0 0 0 0 0 1.8453 -0.0667 -1.1008 H 0 0 0 0 0 0 0.1024 0.2008 -1.0902 H 0 0 0 0 0 0 -0.0741 -0.5198 1.2047 H 0 0 0 0 0 0 1.1304 -1.6445 0.5881 H 0 0 0 0 0 0 1.5620 0.0207 2.7720 H 0 0 0 0 0 0 2.8645 -0.5440 1.7497 H 0 0 0 0 0 0 9.2545 0.6520 -4.0709 H 0 0 0 0 0 0 10.7079 1.4987 -3.9576 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 3 8 2 0 0 0 3 4 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 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 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 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04248899 > -172.246 > 0.000160111 > 1 > ZINC04248899-671 $$$$ ZINC04248905 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0858 9.7457 -0.5658 C 0 0 0 0 0 0 0.2847 8.3369 -0.0463 C 0 0 0 0 0 0 -0.6651 7.7624 0.8219 C 0 0 0 0 0 0 -0.4805 6.4518 1.3036 C 0 0 0 0 0 0 0.6473 5.6960 0.9148 C 0 0 0 0 0 0 1.6049 6.2841 0.0542 C 0 0 0 0 0 0 1.4206 7.5950 -0.4276 C 0 0 0 0 0 0 0.8318 4.3038 1.4487 C 0 0 0 0 0 0 0.4051 4.0087 2.5653 O 0 0 0 0 0 0 1.4025 3.4553 0.5809 N 0 0 0 0 0 0 1.7166 2.0943 0.6798 C 0 0 0 0 0 0 1.8857 1.3491 1.8083 C 0 0 0 0 0 0 2.2139 -0.0043 1.7535 N 0 0 0 0 0 0 2.3787 -0.5761 0.6020 C 0 0 0 0 0 0 2.2346 0.1473 -0.5798 N 0 0 0 0 0 0 2.3738 -0.3168 -1.4614 H 0 0 0 0 0 0 1.9226 1.4555 -0.6234 C 0 0 0 0 0 0 1.8345 2.0484 -1.6991 O 0 0 0 0 0 0 2.8072 -2.2962 0.2407 S 0 0 0 0 0 0 2.8949 -2.9657 1.9296 C 0 0 0 0 0 0 3.2970 -4.4365 1.9872 C 0 0 0 0 0 0 2.7654 -5.1906 2.7975 O 0 0 0 0 0 0 4.2465 -4.8502 1.1426 N 0 0 0 0 0 0 4.7457 -6.2124 1.0694 C 0 0 0 0 0 0 5.7800 -6.3640 -0.0009 C 0 0 0 0 0 0 6.5227 -7.4258 -0.4371 C 0 0 0 0 0 0 7.3406 -6.9400 -1.4950 C 0 0 0 0 0 0 7.0380 -5.6150 -1.6285 C 0 0 0 0 0 0 6.0884 -5.2468 -0.7259 O 0 0 0 0 0 0 1.7955 1.7825 3.1091 N 0 0 0 0 0 0 -0.4624 10.3527 0.1554 H 0 0 0 0 0 0 1.0439 10.2313 -0.7531 H 0 0 0 0 0 0 -0.4785 9.7263 -1.4983 H 0 0 0 0 0 0 -1.5375 8.3233 1.1253 H 0 0 0 0 0 0 -1.2108 6.0215 1.9750 H 0 0 0 0 0 0 2.4940 5.7432 -0.2366 H 0 0 0 0 0 0 2.1582 8.0304 -1.0867 H 0 0 0 0 0 0 1.5487 3.8188 -0.3499 H 0 0 0 0 0 0 3.6114 -2.3862 2.5123 H 0 0 0 0 0 0 1.9229 -2.8425 2.4091 H 0 0 0 0 0 0 4.6445 -4.1956 0.4851 H 0 0 0 0 0 0 5.1689 -6.4944 2.0349 H 0 0 0 0 0 0 3.9145 -6.8929 0.8775 H 0 0 0 0 0 0 6.4818 -8.4308 -0.0422 H 0 0 0 0 0 0 8.0601 -7.4903 -2.0843 H 0 0 0 0 0 0 7.3870 -4.8278 -2.2819 H 0 0 0 0 0 0 1.6621 1.1034 3.8420 H 0 0 0 0 0 0 1.2708 2.6498 3.2486 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 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04248905 > -77.3662 > 0.000102508 > 1 > ZINC04248905-672 $$$$ ZINC04248905 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3023 9.7596 -0.0264 C 0 0 0 0 0 0 0.0730 8.3334 0.3192 C 0 0 0 0 0 0 -0.5350 7.6876 1.4142 C 0 0 0 0 0 0 -0.1828 6.3629 1.7379 C 0 0 0 0 0 0 0.7725 5.6655 0.9666 C 0 0 0 0 0 0 1.3937 6.3261 -0.1202 C 0 0 0 0 0 0 1.0418 7.6512 -0.4438 C 0 0 0 0 0 0 1.1426 4.2572 1.3339 C 0 0 0 0 0 0 1.1216 3.8966 2.5111 O 0 0 0 0 0 0 1.4074 3.4657 0.2833 N 0 0 0 0 0 0 1.7214 2.0981 0.1975 C 0 0 0 0 0 0 2.3944 1.3448 1.1143 C 0 0 0 0 0 0 2.6456 0.0158 0.8239 N 0 0 0 0 0 0 2.2103 -0.5408 -0.3723 C 0 0 0 0 0 0 1.5766 0.1317 -1.2799 N 0 0 0 0 0 0 3.2004 -0.5076 1.4787 H 0 0 0 0 0 0 1.3011 1.4862 -1.0796 C 0 0 0 0 0 0 0.7266 2.1458 -1.9476 O 0 0 0 0 0 0 2.6225 -2.3102 -0.5416 S 0 0 0 0 0 0 3.4374 -2.7456 1.0309 C 0 0 0 0 0 0 3.8574 -4.2106 1.1567 C 0 0 0 0 0 0 4.3208 -4.6040 2.2232 O 0 0 0 0 0 0 3.6828 -5.0103 0.0953 N 0 0 0 0 0 0 4.1980 -6.3656 -0.0771 C 0 0 0 0 0 0 5.6642 -6.5055 0.1938 C 0 0 0 0 0 0 6.4037 -6.7713 1.3131 C 0 0 0 0 0 0 7.7669 -6.7657 0.9070 C 0 0 0 0 0 0 7.7588 -6.4943 -0.4316 C 0 0 0 0 0 0 6.4843 -6.3312 -0.8808 O 0 0 0 0 0 0 2.8584 1.8812 2.2971 N 0 0 0 0 0 0 0.3397 10.4578 0.5110 H 0 0 0 0 0 0 -0.1923 9.9438 -1.0955 H 0 0 0 0 0 0 -1.3380 9.9662 0.2448 H 0 0 0 0 0 0 -1.2709 8.2048 2.0134 H 0 0 0 0 0 0 -0.6506 5.8770 2.5831 H 0 0 0 0 0 0 2.1534 5.8311 -0.7079 H 0 0 0 0 0 0 1.5239 8.1441 -1.2761 H 0 0 0 0 0 0 1.2209 3.8875 -0.6131 H 0 0 0 0 0 0 4.3323 -2.1352 1.1540 H 0 0 0 0 0 0 2.7625 -2.5225 1.8578 H 0 0 0 0 0 0 3.2714 -4.5803 -0.7202 H 0 0 0 0 0 0 3.6439 -7.0314 0.5857 H 0 0 0 0 0 0 3.9797 -6.6939 -1.0936 H 0 0 0 0 0 0 6.0049 -6.9342 2.3043 H 0 0 0 0 0 0 8.6419 -6.9326 1.5183 H 0 0 0 0 0 0 8.5303 -6.3831 -1.1800 H 0 0 0 0 0 0 3.0298 1.2955 3.0991 H 0 0 0 0 0 0 2.3725 2.7402 2.5757 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 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 30 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04248905 > -39.4003 > 6.79134e-05 > 1 > ZINC04248905-673 $$$$ ZINC04248905 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6318 9.8233 0.5745 C 0 0 0 0 0 0 0.4935 8.3208 0.4408 C 0 0 0 0 0 0 -0.7092 7.6859 0.8101 C 0 0 0 0 0 0 -0.8383 6.2889 0.6848 C 0 0 0 0 0 0 0.2358 5.5104 0.2017 C 0 0 0 0 0 0 1.4359 6.1548 -0.1816 C 0 0 0 0 0 0 1.5648 7.5521 -0.0569 C 0 0 0 0 0 0 0.0758 4.0251 0.0667 C 0 0 0 0 0 0 -1.0151 3.5160 -0.1832 O 0 0 0 0 0 0 1.1781 3.3077 0.3048 N 0 0 0 0 0 0 1.3208 1.8922 0.3287 C 0 0 0 0 0 0 2.2594 1.3364 1.2083 C 0 0 0 0 0 0 2.5340 0.0363 1.2485 N 0 0 0 0 0 0 1.8540 -0.7239 0.3963 C 0 0 0 0 0 0 0.9403 -0.3332 -0.4761 N 0 0 0 0 0 0 -0.6774 2.1695 -1.1432 H 0 0 0 0 0 0 0.6628 0.9751 -0.5263 C 0 0 0 0 0 0 -0.2431 1.3768 -1.4567 O 0 0 0 0 0 0 2.1740 -2.4720 0.4170 S 0 0 0 0 0 0 3.6424 -2.5583 1.4950 C 0 0 0 0 0 0 4.2419 -3.9536 1.6404 C 0 0 0 0 0 0 5.1464 -4.1405 2.4494 O 0 0 0 0 0 0 3.7283 -4.9280 0.8779 N 0 0 0 0 0 0 4.2561 -6.2754 0.6882 C 0 0 0 0 0 0 5.7015 -6.3249 0.2973 C 0 0 0 0 0 0 6.8786 -6.2825 0.9926 C 0 0 0 0 0 0 7.9212 -6.3705 0.0290 C 0 0 0 0 0 0 7.3029 -6.4587 -1.1855 C 0 0 0 0 0 0 5.9501 -6.4311 -1.0387 O 0 0 0 0 0 0 2.9452 2.1006 2.0645 N 0 0 0 0 0 0 1.0132 10.0798 1.5630 H 0 0 0 0 0 0 1.3191 10.2202 -0.1733 H 0 0 0 0 0 0 -0.3313 10.3164 0.4390 H 0 0 0 0 0 0 -1.5397 8.2662 1.1865 H 0 0 0 0 0 0 -1.7681 5.8116 0.9627 H 0 0 0 0 0 0 2.2628 5.5899 -0.5872 H 0 0 0 0 0 0 2.4868 8.0326 -0.3524 H 0 0 0 0 0 0 1.9875 3.8267 0.6105 H 0 0 0 0 0 0 4.4149 -1.8981 1.0998 H 0 0 0 0 0 0 3.3807 -2.1898 2.4871 H 0 0 0 0 0 0 2.9705 -4.6452 0.2727 H 0 0 0 0 0 0 4.1151 -6.8326 1.6151 H 0 0 0 0 0 0 3.6532 -6.7801 -0.0670 H 0 0 0 0 0 0 6.9693 -6.1849 2.0653 H 0 0 0 0 0 0 8.9873 -6.3634 0.2030 H 0 0 0 0 0 0 7.6554 -6.5396 -2.2038 H 0 0 0 0 0 0 3.4817 1.5742 2.7379 H 0 0 0 0 0 0 2.4474 2.8801 2.4631 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 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04248905 > -199.052 > 0.000101362 > 1 > ZINC04248905-674 $$$$ ZINC04251713 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.4897 1.3582 -1.5349 C 0 0 0 0 0 0 -0.8491 2.3332 -0.5688 C 0 0 0 0 0 0 -1.3836 2.5077 0.7221 C 0 0 0 0 0 0 -0.7824 3.4122 1.6160 C 0 0 0 0 0 0 0.3529 4.1537 1.2277 C 0 0 0 0 0 0 0.8893 3.9928 -0.0738 C 0 0 0 0 0 0 0.2841 3.0725 -0.9633 C 0 0 0 0 0 0 2.0429 4.7501 -0.4113 N 0 0 0 0 0 0 2.5562 5.0612 -1.6131 C 0 0 0 0 0 0 2.1017 4.7091 -2.6991 O 0 0 0 0 0 0 3.7860 5.9643 -1.5666 C 0 0 0 0 0 0 3.3992 7.3387 -1.2144 N 0 0 0 0 0 0 3.0370 8.2288 -2.3225 C 0 0 0 0 0 0 3.4500 7.7513 0.0733 C 0 0 0 0 0 0 3.6816 6.9571 0.9886 O 0 0 0 0 0 0 3.1624 9.2237 0.3924 C 0 0 0 0 0 0 3.3020 9.6656 2.1530 S 0 0 0 0 0 0 2.8991 11.3749 2.0186 C 0 0 0 0 0 0 2.5719 12.0086 0.8967 N 0 0 0 0 0 0 2.3339 13.3461 1.2497 C 0 0 0 0 0 0 2.5314 13.4758 2.6102 C 0 0 0 0 0 0 2.8828 12.2190 3.0590 N 0 0 0 0 0 0 3.1912 11.7817 4.3558 N 0 0 0 0 0 0 1.9450 14.3534 0.2500 C 0 0 0 0 0 0 1.7414 15.6967 0.6332 C 0 0 0 0 0 0 1.3678 16.6670 -0.3189 C 0 0 0 0 0 0 1.1940 16.2999 -1.6673 C 0 0 0 0 0 0 1.3944 14.9626 -2.0604 C 0 0 0 0 0 0 1.7680 13.9962 -1.1047 C 0 0 0 0 0 0 0.9779 5.1248 2.2172 C 0 0 0 0 0 0 -0.7320 0.8664 -2.1458 H 0 0 0 0 0 0 -2.0468 0.5861 -1.0037 H 0 0 0 0 0 0 -2.1765 1.8844 -2.1981 H 0 0 0 0 0 0 -2.2539 1.9481 1.0333 H 0 0 0 0 0 0 -1.2009 3.5332 2.6044 H 0 0 0 0 0 0 0.6816 2.9148 -1.9545 H 0 0 0 0 0 0 2.5109 5.1953 0.3683 H 0 0 0 0 0 0 4.5233 5.5475 -0.8776 H 0 0 0 0 0 0 4.2705 5.9508 -2.5436 H 0 0 0 0 0 0 2.0664 8.6964 -2.1520 H 0 0 0 0 0 0 3.7838 9.0128 -2.4541 H 0 0 0 0 0 0 2.9602 7.6867 -3.2663 H 0 0 0 0 0 0 3.8524 9.8507 -0.1724 H 0 0 0 0 0 0 2.1512 9.4638 0.0641 H 0 0 0 0 0 0 2.4557 14.3222 3.2777 H 0 0 0 0 0 0 2.3967 11.2437 4.6697 H 0 0 0 0 0 0 3.9544 11.1265 4.2542 H 0 0 0 0 0 0 1.8731 15.9852 1.6643 H 0 0 0 0 0 0 1.2152 17.6919 -0.0130 H 0 0 0 0 0 0 0.9073 17.0427 -2.3991 H 0 0 0 0 0 0 1.2621 14.6750 -3.0934 H 0 0 0 0 0 0 1.9203 12.9716 -1.4087 H 0 0 0 0 0 0 2.0110 4.8470 2.4286 H 0 0 0 0 0 0 0.9684 6.1390 1.8163 H 0 0 0 0 0 0 0.4359 5.1360 3.1628 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 30 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 9 10 2 0 0 0 9 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 14 1 0 0 0 13 40 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 17 1 0 0 0 16 43 1 0 0 0 16 44 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 20 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 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 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04251713 > -14.2111 > 9.7644e-05 > 1 > ZINC04251713-675 $$$$ ZINC04252070 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2406 -0.3171 -10.0390 C 0 0 0 0 0 0 1.7355 0.3257 -8.8824 O 0 0 0 0 0 0 1.1151 -0.4084 -7.9401 C 0 0 0 0 0 0 0.9504 -1.6267 -8.0307 O 0 0 0 0 0 0 0.6453 0.4038 -6.7805 C 0 0 0 0 0 0 -0.0098 -0.2403 -5.7064 C 0 0 0 0 0 0 -0.4599 0.4973 -4.5941 C 0 0 0 0 0 0 -0.2616 1.8924 -4.5385 C 0 0 0 0 0 0 0.3886 2.5427 -5.6067 C 0 0 0 0 0 0 0.8401 1.8049 -6.7189 C 0 0 0 0 0 0 -0.7579 2.6879 -3.3384 C 0 0 0 0 0 0 -0.2885 2.2143 -2.0393 N 0 0 0 0 0 0 0.9652 1.8833 -1.6996 C 0 0 0 0 0 0 1.9364 2.1061 -2.4168 O 0 0 0 0 0 0 1.1674 1.2247 -0.3357 C 0 0 0 0 0 0 -0.3718 0.8831 0.5872 S 0 0 0 0 0 0 0.3453 0.1414 2.0169 C 0 0 0 0 0 0 1.6449 -0.0142 2.2387 N 0 0 0 0 0 0 1.7664 -0.6417 3.4875 C 0 0 0 0 0 0 0.4977 -0.8492 3.9915 C 0 0 0 0 0 0 -0.3683 -0.3468 3.0413 N 0 0 0 0 0 0 -1.7705 -0.3025 3.0394 N 0 0 0 0 0 0 3.0814 -0.9720 4.0596 C 0 0 0 0 0 0 3.1729 -1.5883 5.3263 C 0 0 0 0 0 0 4.4289 -1.9085 5.8808 C 0 0 0 0 0 0 5.6082 -1.6136 5.1697 C 0 0 0 0 0 0 5.5283 -0.9990 3.9053 C 0 0 0 0 0 0 4.2701 -0.6808 3.3551 C 0 0 0 0 0 0 1.4385 -0.8069 -10.5926 H 0 0 0 0 0 0 2.7112 0.4145 -10.6954 H 0 0 0 0 0 0 2.9871 -1.0663 -9.7718 H 0 0 0 0 0 0 -0.1652 -1.3099 -5.7297 H 0 0 0 0 0 0 -0.9524 -0.0122 -3.7788 H 0 0 0 0 0 0 0.5561 3.6094 -5.5731 H 0 0 0 0 0 0 1.3426 2.3291 -7.5188 H 0 0 0 0 0 0 -1.8479 2.6734 -3.3428 H 0 0 0 0 0 0 -0.4617 3.7324 -3.4442 H 0 0 0 0 0 0 -0.9870 1.9971 -1.3433 H 0 0 0 0 0 0 1.7080 0.2896 -0.4859 H 0 0 0 0 0 0 1.8096 1.8701 0.2643 H 0 0 0 0 0 0 0.1461 -1.2949 4.9109 H 0 0 0 0 0 0 -2.0212 0.5953 2.6498 H 0 0 0 0 0 0 -2.0752 -0.9998 2.3759 H 0 0 0 0 0 0 2.2737 -1.8167 5.8765 H 0 0 0 0 0 0 4.4858 -2.3799 6.8513 H 0 0 0 0 0 0 6.5728 -1.8583 5.5929 H 0 0 0 0 0 0 6.4290 -0.7702 3.3542 H 0 0 0 0 0 0 4.2123 -0.2099 2.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 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 13 14 2 0 0 0 13 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 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 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 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 48 1 0 0 0 M END > ZINC04252070 > -21.7894 > 6.49307e-05 > 1 > ZINC04252070-676 $$$$ ZINC04257378 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.8028 -3.6387 6.2110 C 0 0 0 0 0 0 -9.7608 -3.3274 7.2750 C 0 0 0 0 0 0 -9.9839 -3.5838 8.4544 O 0 0 0 0 0 0 -8.6185 -2.7725 6.8584 N 0 0 0 0 0 0 -7.5301 -2.4159 7.7521 C 0 0 0 0 0 0 -6.3601 -1.8269 6.9585 C 0 0 0 0 0 0 -5.2587 -1.4504 7.8272 N 0 0 0 0 0 0 -4.0874 -0.9067 7.4415 C 0 0 0 0 0 0 -3.0894 -0.5648 8.3712 C 0 0 0 0 0 0 -3.2177 -0.7553 9.7678 C 0 0 0 0 0 0 -2.1655 -0.3825 10.6262 C 0 0 0 0 0 0 -0.9902 0.1779 10.0937 C 0 0 0 0 0 0 -0.8711 0.3635 8.7033 C 0 0 0 0 0 0 -1.9118 -0.0024 7.8281 C 0 0 0 0 0 0 -1.7723 0.1850 6.5085 N 0 0 0 0 0 0 -2.7767 -0.1713 5.7113 C 0 0 0 0 0 0 -3.9213 -0.7086 6.1283 N 0 0 0 0 0 0 -2.6084 0.0420 4.2534 C 0 0 0 0 0 0 -3.6217 -0.3386 3.3410 C 0 0 0 0 0 0 -3.4573 -0.1318 1.9584 C 0 0 0 0 0 0 -2.2767 0.4545 1.4682 C 0 0 0 0 0 0 -1.2502 0.8385 2.3587 C 0 0 0 0 0 0 -1.4272 0.6326 3.7424 C 0 0 0 0 0 0 -0.1011 1.4010 1.9369 N 0 0 0 0 0 0 0.5198 1.6399 0.3494 S 0 0 0 0 0 0 1.8295 2.2719 0.5442 O 0 0 0 0 0 0 -0.5400 2.2928 -0.4285 O 0 0 0 0 0 0 0.7701 -0.0537 -0.2644 C 0 0 0 0 0 0 -10.4055 -4.3421 5.4795 H 0 0 0 0 0 0 -11.6867 -4.0857 6.6670 H 0 0 0 0 0 0 -11.1096 -2.7281 5.6969 H 0 0 0 0 0 0 -8.5008 -2.5874 5.8747 H 0 0 0 0 0 0 -7.2115 -3.3048 8.3003 H 0 0 0 0 0 0 -7.8955 -1.6962 8.4874 H 0 0 0 0 0 0 -6.6825 -0.9441 6.4037 H 0 0 0 0 0 0 -5.9955 -2.5491 6.2260 H 0 0 0 0 0 0 -5.3857 -1.5971 8.8144 H 0 0 0 0 0 0 -4.1118 -1.1834 10.1931 H 0 0 0 0 0 0 -2.2588 -0.5258 11.6951 H 0 0 0 0 0 0 -0.1812 0.4653 10.7501 H 0 0 0 0 0 0 0.0266 0.7930 8.2871 H 0 0 0 0 0 0 -4.5358 -0.7890 3.7002 H 0 0 0 0 0 0 -4.2413 -0.4178 1.2726 H 0 0 0 0 0 0 -2.1852 0.6157 0.4046 H 0 0 0 0 0 0 -0.6457 0.9274 4.4271 H 0 0 0 0 0 0 0.4763 1.8207 2.6488 H 0 0 0 0 0 0 1.4609 -0.5716 0.3965 H 0 0 0 0 0 0 -0.1840 -0.5725 -0.3012 H 0 0 0 0 0 0 1.1940 0.0092 -1.2645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 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 38 1 0 0 0 11 12 1 0 0 0 11 39 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 1 0 0 0 15 16 2 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 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 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 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04257378 > -177.838 > 5.80406e-05 > 1 > ZINC04257378-677 $$$$ ZINC04257394 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -11.9521 -4.3312 7.3491 C 0 0 0 0 0 0 -10.8381 -3.5944 6.6205 C 0 0 0 0 0 0 -11.0143 -3.1765 5.4800 O 0 0 0 0 0 0 -9.6871 -3.4340 7.2805 N 0 0 0 0 0 0 -8.5315 -2.7551 6.7203 C 0 0 0 0 0 0 -7.3995 -2.6929 7.7499 C 0 0 0 0 0 0 -6.2278 -2.0188 7.2184 N 0 0 0 0 0 0 -5.0783 -1.7774 7.8792 C 0 0 0 0 0 0 -3.9975 -1.1159 7.2658 C 0 0 0 0 0 0 -4.0203 -0.6523 5.9293 C 0 0 0 0 0 0 -2.9009 0.0025 5.3712 C 0 0 0 0 0 0 -1.7571 0.1809 6.1787 C 0 0 0 0 0 0 -1.7359 -0.2783 7.5092 C 0 0 0 0 0 0 -2.8490 -0.9296 8.0692 C 0 0 0 0 0 0 -2.8072 -1.3566 9.3386 N 0 0 0 0 0 0 -3.8878 -1.9644 9.8084 C 0 0 0 0 0 0 -5.0163 -2.1957 9.1502 N 0 0 0 0 0 0 -2.9279 0.4851 3.9778 C 0 0 0 0 0 0 -4.0612 1.1567 3.4694 C 0 0 0 0 0 0 -4.0928 1.6061 2.1365 C 0 0 0 0 0 0 -2.9874 1.3914 1.2938 C 0 0 0 0 0 0 -1.8407 0.7308 1.7794 C 0 0 0 0 0 0 -1.8236 0.2809 3.1198 C 0 0 0 0 0 0 -0.8026 0.5498 0.9397 N 0 0 0 0 0 0 0.7836 -0.0560 1.2227 S 0 0 0 0 0 0 1.4537 0.0112 -0.0806 O 0 0 0 0 0 0 0.6322 -1.3246 1.9449 O 0 0 0 0 0 0 1.5187 1.1884 2.3267 C 0 0 0 0 0 0 -12.2281 -3.8032 8.2616 H 0 0 0 0 0 0 -12.8370 -4.4004 6.7155 H 0 0 0 0 0 0 -11.6384 -5.3428 7.6060 H 0 0 0 0 0 0 -9.6093 -3.8022 8.2156 H 0 0 0 0 0 0 -8.8224 -1.7489 6.4117 H 0 0 0 0 0 0 -8.2069 -3.2873 5.8239 H 0 0 0 0 0 0 -7.1111 -3.6984 8.0612 H 0 0 0 0 0 0 -7.7299 -2.1641 8.6458 H 0 0 0 0 0 0 -6.2654 -1.7369 6.2534 H 0 0 0 0 0 0 -4.8925 -0.8031 5.3136 H 0 0 0 0 0 0 -0.8881 0.6821 5.7791 H 0 0 0 0 0 0 -0.8594 -0.1371 8.1220 H 0 0 0 0 0 0 -3.8458 -2.3054 10.8324 H 0 0 0 0 0 0 -4.9154 1.3366 4.1063 H 0 0 0 0 0 0 -4.9668 2.1176 1.7601 H 0 0 0 0 0 0 -3.0302 1.7443 0.2733 H 0 0 0 0 0 0 -0.9684 -0.2541 3.5033 H 0 0 0 0 0 0 -0.9865 0.7102 -0.0382 H 0 0 0 0 0 0 1.5111 2.1541 1.8270 H 0 0 0 0 0 0 0.9537 1.2327 3.2533 H 0 0 0 0 0 0 2.5446 0.8900 2.5341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 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 38 1 0 0 0 11 12 1 0 0 0 11 18 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 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 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 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04257394 > -173.504 > 7.77872e-05 > 1 > ZINC04257394-678 $$$$ ZINC04287479 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.1692 -4.2904 2.7893 C 0 0 0 0 0 0 8.9984 -3.8229 1.5440 C 0 0 0 0 0 0 8.1669 -4.5105 0.4832 C 0 0 0 0 0 0 7.0506 -3.6642 0.0895 N 0 0 0 0 0 0 6.2135 -3.9701 -0.9116 C 0 0 0 0 0 0 6.3472 -4.9902 -1.5820 O 0 0 0 0 0 0 5.2578 -3.0403 -1.0573 N 0 0 0 0 0 0 4.2502 -3.0111 -1.9486 C 0 0 0 0 0 0 4.0208 -3.8501 -2.8165 O 0 0 0 0 0 0 3.3278 -1.8050 -1.8359 C 0 0 0 0 0 0 2.4837 -1.7192 -0.2277 S 0 0 0 0 0 0 1.4752 -0.3071 -0.5327 C 0 0 0 0 0 0 1.7301 0.6578 -1.4228 N 0 0 0 0 0 0 0.6886 1.5740 -1.3103 N 0 0 0 0 0 0 -0.1185 1.1033 -0.3526 C 0 0 0 0 0 0 0.3406 -0.0596 0.1371 N 0 0 0 0 0 0 -0.2387 -0.8589 1.1503 N 0 0 0 0 0 0 -1.3730 1.7851 0.1100 C 0 0 0 0 0 0 -1.3793 2.1325 1.5973 C 0 0 0 0 0 0 -2.2543 1.4181 2.4462 C 0 0 0 0 0 0 -2.2927 1.6823 3.8263 C 0 0 0 0 0 0 -1.4567 2.6696 4.3747 C 0 0 0 0 0 0 -0.5840 3.3991 3.5435 C 0 0 0 0 0 0 -0.5399 3.1405 2.1465 C 0 0 0 0 0 0 0.3443 3.9021 1.3440 C 0 0 0 0 0 0 1.1684 4.8887 1.9177 C 0 0 0 0 0 0 1.1198 5.1328 3.3016 C 0 0 0 0 0 0 0.2434 4.3894 4.1125 C 0 0 0 0 0 0 9.7795 -3.7593 3.5054 H 0 0 0 0 0 0 8.7036 -5.2105 3.1125 H 0 0 0 0 0 0 9.4835 -2.9008 1.2545 H 0 0 0 0 0 0 7.7894 -5.4670 0.8504 H 0 0 0 0 0 0 8.7985 -4.7253 -0.3813 H 0 0 0 0 0 0 6.9094 -2.8282 0.6300 H 0 0 0 0 0 0 5.2757 -2.2645 -0.4228 H 0 0 0 0 0 0 2.5783 -1.8532 -2.6274 H 0 0 0 0 0 0 3.9064 -0.8961 -2.0032 H 0 0 0 0 0 0 0.3986 -1.6233 1.3278 H 0 0 0 0 0 0 -0.2745 -0.2929 1.9882 H 0 0 0 0 0 0 -1.5237 2.6943 -0.4727 H 0 0 0 0 0 0 -2.2162 1.1369 -0.1287 H 0 0 0 0 0 0 -2.9021 0.6527 2.0424 H 0 0 0 0 0 0 -2.9649 1.1283 4.4658 H 0 0 0 0 0 0 -1.4925 2.8679 5.4361 H 0 0 0 0 0 0 0.4120 3.7519 0.2776 H 0 0 0 0 0 0 1.8385 5.4600 1.2914 H 0 0 0 0 0 0 1.7517 5.8915 3.7402 H 0 0 0 0 0 0 0.2089 4.5853 5.1743 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 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 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 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 12 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 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 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 28 1 0 0 0 23 24 1 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 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04287479 > -9.92506 > 0.00010863 > 1 > ZINC04287479-679 $$$$ ZINC04287505 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.4583 5.8820 -7.8260 C 0 0 0 0 0 0 -4.6325 4.5822 -7.9877 C 0 0 1 0 0 0 -5.2637 3.7327 -9.0205 C 0 0 0 0 0 0 -5.7465 3.0675 -9.8346 N 0 0 0 0 0 0 -3.2028 4.8422 -8.4701 C 0 0 0 0 0 0 -2.3919 6.0607 -8.0878 C 0 0 0 0 0 0 -2.8389 5.8649 -9.5232 C 0 0 0 0 0 0 -4.5841 3.8778 -6.7076 N 0 0 0 0 0 0 -5.5947 3.2636 -6.0777 C 0 0 0 0 0 0 -6.7485 3.2881 -6.4909 O 0 0 0 0 0 0 -5.2661 2.5204 -4.7836 C 0 0 0 0 0 0 -3.4806 2.3755 -4.4235 S 0 0 0 0 0 0 -3.5870 1.4566 -2.9223 C 0 0 0 0 0 0 -4.7064 1.1659 -2.2524 N 0 0 0 0 0 0 -4.3103 0.4410 -1.1323 N 0 0 0 0 0 0 -2.9770 0.3517 -1.1996 C 0 0 0 0 0 0 -2.5091 0.9611 -2.3005 N 0 0 0 0 0 0 -1.1660 1.0772 -2.7235 N 0 0 0 0 0 0 -2.1201 -0.3418 -0.1813 C 0 0 0 0 0 0 -1.0723 0.5595 0.4686 C 0 0 0 0 0 0 0.2876 0.3340 0.1581 C 0 0 0 0 0 0 1.2958 1.1405 0.7142 C 0 0 0 0 0 0 0.9550 2.1828 1.5927 C 0 0 0 0 0 0 -0.3946 2.4181 1.9214 C 0 0 0 0 0 0 -1.4206 1.6064 1.3656 C 0 0 0 0 0 0 -2.7641 1.8700 1.7279 C 0 0 0 0 0 0 -3.0786 2.9186 2.6131 C 0 0 0 0 0 0 -2.0559 3.7179 3.1534 C 0 0 0 0 0 0 -0.7157 3.4665 2.8085 C 0 0 0 0 0 0 -5.0610 6.5311 -7.0468 H 0 0 0 0 0 0 -5.5077 6.4517 -8.7528 H 0 0 0 0 0 0 -6.4922 5.6597 -7.5593 H 0 0 0 0 0 0 -2.6331 3.9169 -8.5499 H 0 0 0 0 0 0 -2.8673 6.8601 -7.5246 H 0 0 0 0 0 0 -1.3364 5.9108 -7.8686 H 0 0 0 0 0 0 -2.0801 5.5820 -10.2505 H 0 0 0 0 0 0 -3.6098 6.5297 -9.9051 H 0 0 0 0 0 0 -3.6783 3.7704 -6.2764 H 0 0 0 0 0 0 -5.7022 1.5222 -4.8419 H 0 0 0 0 0 0 -5.7615 3.0363 -3.9602 H 0 0 0 0 0 0 -1.1738 1.6490 -3.5574 H 0 0 0 0 0 0 -0.6775 1.5971 -2.0064 H 0 0 0 0 0 0 -2.7576 -0.7689 0.5933 H 0 0 0 0 0 0 -1.6376 -1.1891 -0.6686 H 0 0 0 0 0 0 0.5678 -0.4610 -0.5186 H 0 0 0 0 0 0 2.3323 0.9594 0.4681 H 0 0 0 0 0 0 1.7352 2.7980 2.0171 H 0 0 0 0 0 0 -3.5808 1.2806 1.3405 H 0 0 0 0 0 0 -4.1092 3.1077 2.8773 H 0 0 0 0 0 0 -2.2989 4.5215 3.8335 H 0 0 0 0 0 0 0.0649 4.0828 3.2304 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 5 1 0 0 0 2 8 1 0 0 0 3 4 3 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 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 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 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 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 47 1 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 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 51 1 0 0 0 M END > ZINC04287505 > 2_S_8_3_5_1 > 13.3102 > 0.000163366 > 1 > 2_S_8_3_5_1 > 2_S_8_3_5_1 > ZINC04287505-680 $$$$ ZINC04289438 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0850 -0.9440 -0.6899 C 0 0 0 0 0 0 -0.9587 0.0243 0.4931 C 0 0 0 0 0 0 -2.2569 0.3558 1.0614 N 0 0 0 0 0 0 -3.0794 1.4077 0.6742 C 0 0 0 0 0 0 -2.9738 2.4181 -0.3009 C 0 0 0 0 0 0 -4.0183 3.3551 -0.4345 C 0 0 0 0 0 0 -5.1520 3.2750 0.4015 C 0 0 0 0 0 0 -5.2503 2.2582 1.3755 C 0 0 0 0 0 0 -4.2164 1.3101 1.5255 C 0 0 0 0 0 0 -4.1005 0.2459 2.3950 N 0 0 0 0 0 0 -2.9200 -0.2745 2.0625 C 0 0 0 0 0 0 -2.2406 -1.6985 2.8534 S 0 0 0 0 0 0 -3.5947 -2.0639 4.0244 C 0 0 0 0 0 0 -3.3602 -3.2887 4.9070 C 0 0 0 0 0 0 -4.2314 -3.6568 5.6903 O 0 0 0 0 0 0 -2.1890 -3.9267 4.7869 N 0 0 0 0 0 0 -1.7874 -5.0953 5.5611 C 0 0 0 0 0 0 -2.4554 -6.3807 5.0441 C 0 0 0 0 0 0 -2.0163 -7.6027 5.8280 C 0 0 0 0 0 0 -0.9742 -8.4226 5.3423 C 0 0 0 0 0 0 -0.5661 -9.5535 6.0777 C 0 0 0 0 0 0 -1.1984 -9.8575 7.2979 C 0 0 0 0 0 0 -2.2404 -9.0470 7.7881 C 0 0 0 0 0 0 -2.6483 -7.9170 7.0510 C 0 0 0 0 0 0 -0.6788 -11.3078 8.2101 S 0 0 0 0 0 0 0.7695 -11.2473 8.4435 O 0 0 0 0 0 0 -1.6227 -11.5411 9.3108 O 0 0 0 0 0 0 -0.9392 -12.5638 7.0959 N 0 0 0 0 0 0 -1.5401 -1.8864 -0.3832 H 0 0 0 0 0 0 -0.1057 -1.1720 -1.1115 H 0 0 0 0 0 0 -1.6978 -0.5194 -1.4860 H 0 0 0 0 0 0 -0.3185 -0.3979 1.2683 H 0 0 0 0 0 0 -0.4745 0.9470 0.1714 H 0 0 0 0 0 0 -2.1047 2.4719 -0.9385 H 0 0 0 0 0 0 -3.9529 4.1378 -1.1792 H 0 0 0 0 0 0 -5.9509 3.9966 0.2950 H 0 0 0 0 0 0 -6.1169 2.1941 2.0157 H 0 0 0 0 0 0 -3.7523 -1.2016 4.6731 H 0 0 0 0 0 0 -4.5193 -2.2180 3.4672 H 0 0 0 0 0 0 -1.5380 -3.5418 4.1163 H 0 0 0 0 0 0 -0.7027 -5.1907 5.5051 H 0 0 0 0 0 0 -2.0318 -4.9395 6.6139 H 0 0 0 0 0 0 -3.5413 -6.2955 5.1117 H 0 0 0 0 0 0 -2.2265 -6.5266 3.9878 H 0 0 0 0 0 0 -0.4838 -8.1894 4.4079 H 0 0 0 0 0 0 0.2294 -10.1918 5.7208 H 0 0 0 0 0 0 -2.7185 -9.2935 8.7252 H 0 0 0 0 0 0 -3.4456 -7.2911 7.4279 H 0 0 0 0 0 0 -0.4579 -13.3917 7.4391 H 0 0 0 0 0 0 -1.9401 -12.7338 7.0308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 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 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 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 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04289438 > -35.3372 > 6.78745e-05 > 1 > ZINC04289438-681 $$$$ ZINC04317310 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.9363 1.1533 -14.6295 C 0 0 0 0 0 0 -1.5774 0.8790 -14.8705 C 0 0 0 0 0 0 -0.6595 0.8789 -13.8025 C 0 0 0 0 0 0 -1.0823 1.1509 -12.4859 C 0 0 0 0 0 0 -2.4534 1.4262 -12.2518 C 0 0 0 0 0 0 -3.3727 1.4266 -13.3196 C 0 0 0 0 0 0 -0.1147 1.1289 -11.5052 O 0 0 0 0 0 0 -0.5043 1.3973 -10.1672 C 0 0 0 0 0 0 0.7393 1.3136 -9.2779 C 0 0 0 0 0 0 0.4195 1.5882 -7.7981 C 0 0 0 0 0 0 1.6443 1.5119 -6.8875 C 0 0 0 0 0 0 2.7702 1.2615 -7.3142 O 0 0 0 0 0 0 1.3371 1.7458 -5.6078 O 0 0 0 0 0 0 2.3748 1.7141 -4.6291 C 0 0 0 0 0 0 1.7993 1.9955 -3.2375 C 0 0 0 0 0 0 2.5370 2.0012 -2.2555 O 0 0 0 0 0 0 0.4824 2.2268 -3.1444 N 0 0 0 0 0 0 -0.2296 2.5357 -1.9094 C 0 0 0 0 0 0 -0.4632 1.2800 -1.0523 C 0 0 0 0 0 0 -1.2308 1.5955 0.2172 C 0 0 0 0 0 0 -0.5456 2.0950 1.3463 C 0 0 0 0 0 0 -1.2546 2.3972 2.5261 C 0 0 0 0 0 0 -2.6479 2.2016 2.5710 C 0 0 0 0 0 0 -3.3382 1.6984 1.4515 C 0 0 0 0 0 0 -2.6281 1.3974 0.2718 C 0 0 0 0 0 0 -3.5381 2.5676 4.0811 S 0 0 0 0 0 0 -3.4189 3.9987 4.3855 O 0 0 0 0 0 0 -4.8471 1.9037 4.0278 O 0 0 0 0 0 0 -2.6405 1.7402 5.2634 N 0 0 0 0 0 0 -3.6421 1.1539 -15.4478 H 0 0 0 0 0 0 -1.2367 0.6686 -15.8739 H 0 0 0 0 0 0 0.3829 0.6679 -13.9921 H 0 0 0 0 0 0 -2.8264 1.6404 -11.2625 H 0 0 0 0 0 0 -4.4156 1.6375 -13.1328 H 0 0 0 0 0 0 -1.2457 0.6680 -9.8367 H 0 0 0 0 0 0 -0.9448 2.3931 -10.0950 H 0 0 0 0 0 0 1.4838 2.0273 -9.6341 H 0 0 0 0 0 0 1.1890 0.3249 -9.3817 H 0 0 0 0 0 0 -0.3177 0.8700 -7.4397 H 0 0 0 0 0 0 -0.0223 2.5790 -7.6931 H 0 0 0 0 0 0 3.1364 2.4634 -4.8528 H 0 0 0 0 0 0 2.8617 0.7371 -4.6164 H 0 0 0 0 0 0 -0.0345 2.2071 -4.0116 H 0 0 0 0 0 0 -1.1853 2.9937 -2.1663 H 0 0 0 0 0 0 0.3290 3.2821 -1.3408 H 0 0 0 0 0 0 -1.0052 0.5264 -1.6249 H 0 0 0 0 0 0 0.4907 0.8265 -0.7776 H 0 0 0 0 0 0 0.5241 2.2496 1.3102 H 0 0 0 0 0 0 -0.7437 2.7814 3.3973 H 0 0 0 0 0 0 -4.4071 1.5491 1.5045 H 0 0 0 0 0 0 -3.1612 1.0153 -0.5871 H 0 0 0 0 0 0 -2.8386 0.7457 5.1826 H 0 0 0 0 0 0 -2.9250 2.0896 6.1757 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 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 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 12 2 0 0 0 11 13 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 2 0 0 0 15 17 1 0 0 0 17 18 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 20 1 0 0 0 19 46 1 0 0 0 19 47 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 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04317310 > -37.2624 > 9.03875e-05 > 1 > ZINC04317310-682 $$$$ ZINC04334201 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2645 7.4752 -1.0154 C 0 0 0 0 0 0 0.4058 6.1298 -0.7725 C 0 0 0 0 0 0 1.6306 6.0561 -0.8112 O 0 0 0 0 0 0 -0.4239 5.0977 -0.5415 N 0 0 0 0 0 0 -0.1204 3.7317 -0.2797 C 0 0 0 0 0 0 1.1572 3.2687 0.1149 C 0 0 0 0 0 0 1.3661 1.9008 0.3694 C 0 0 0 0 0 0 0.3076 0.9824 0.2408 C 0 0 0 0 0 0 -0.9802 1.4293 -0.1430 C 0 0 0 0 0 0 -1.1767 2.8021 -0.3950 C 0 0 0 0 0 0 -2.0766 0.6070 -0.2902 O 0 0 0 0 0 0 -1.9107 -0.7844 -0.0577 C 0 0 0 0 0 0 -3.2586 -1.4753 -0.2944 C 0 0 0 0 0 0 -3.1883 -2.9918 -0.0660 C 0 0 0 0 0 0 -4.4833 -3.6190 -0.2987 N 0 0 0 0 0 0 -4.7024 -4.9313 -0.1593 C 0 0 0 0 0 0 -3.8203 -5.7149 0.1819 O 0 0 0 0 0 0 -6.1153 -5.4285 -0.4434 C 0 0 0 0 0 0 -6.1427 -6.9141 -0.8334 C 0 0 0 0 0 0 -7.5207 -7.3717 -1.1458 C 0 0 0 0 0 0 -8.1461 -7.2572 -2.3108 N 0 0 0 0 0 0 -9.3719 -7.7646 -1.9880 C 0 0 0 0 0 0 -9.5375 -8.1456 -0.7245 N 0 0 0 0 0 0 -8.2912 -7.8649 -0.1449 O 0 0 0 0 0 0 -10.4741 -7.8829 -2.9827 C 0 0 0 0 0 0 -11.7313 -8.4299 -2.6421 C 0 0 0 0 0 0 -12.7336 -8.5194 -3.6197 C 0 0 0 0 0 0 -12.4511 -8.0580 -4.9141 C 0 0 0 0 0 0 -11.1776 -7.5278 -5.1720 C 0 0 0 0 0 0 -10.2171 -7.4403 -4.2375 N 0 0 0 0 0 0 -0.8758 7.7600 -0.1593 H 0 0 0 0 0 0 0.4872 8.2505 -1.1677 H 0 0 0 0 0 0 -0.8942 7.4349 -1.9040 H 0 0 0 0 0 0 -1.4046 5.3171 -0.6017 H 0 0 0 0 0 0 1.9923 3.9423 0.2361 H 0 0 0 0 0 0 2.3458 1.5567 0.6670 H 0 0 0 0 0 0 0.5115 -0.0574 0.4454 H 0 0 0 0 0 0 -2.1620 3.1327 -0.6877 H 0 0 0 0 0 0 -1.1604 -1.1946 -0.7359 H 0 0 0 0 0 0 -1.5798 -0.9596 0.9674 H 0 0 0 0 0 0 -4.0035 -1.0353 0.3698 H 0 0 0 0 0 0 -3.5876 -1.2696 -1.3138 H 0 0 0 0 0 0 -2.4480 -3.4396 -0.7320 H 0 0 0 0 0 0 -2.8642 -3.2045 0.9548 H 0 0 0 0 0 0 -5.2511 -3.0306 -0.5837 H 0 0 0 0 0 0 -6.7282 -5.2659 0.4437 H 0 0 0 0 0 0 -6.5523 -4.8369 -1.2490 H 0 0 0 0 0 0 -5.5112 -7.0933 -1.7044 H 0 0 0 0 0 0 -5.7479 -7.5317 -0.0255 H 0 0 0 0 0 0 -11.9155 -8.7772 -1.6357 H 0 0 0 0 0 0 -13.7016 -8.9351 -3.3807 H 0 0 0 0 0 0 -13.1932 -8.1086 -5.6972 H 0 0 0 0 0 0 -10.9244 -7.1632 -6.1567 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 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 11 1 0 0 0 10 38 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 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 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 24 1 0 0 0 20 21 2 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 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC04334201 > -43.9163 > 5.73599e-05 > 1 > ZINC04334201-683 $$$$ ZINC04340537 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.5621 2.1411 1.4892 C 0 0 0 0 0 0 5.1632 2.0221 2.8405 C 0 0 0 0 0 0 4.5243 0.8354 3.2328 C 0 0 0 0 0 0 4.2826 -0.1860 2.3384 C 0 0 0 0 0 0 4.6617 -0.0903 0.9912 C 0 0 0 0 0 0 5.3173 1.0906 0.5661 C 0 0 0 0 0 0 5.7918 1.2038 -0.8754 C 0 0 0 0 0 0 6.7977 0.2083 -1.2368 N 0 0 0 0 0 0 7.9268 -0.0301 -0.5563 C 0 0 0 0 0 0 8.3467 0.7204 0.3247 O 0 0 0 0 0 0 8.7031 -1.2957 -0.9267 C 0 0 0 0 0 0 9.5284 -1.7538 0.2085 N 0 0 0 0 0 0 8.9595 -2.7599 1.1453 C 0 0 0 0 0 0 8.6967 -4.1213 0.4605 C 0 0 0 0 0 0 7.2435 -4.4980 0.7760 C 0 0 0 0 0 0 6.5435 -3.1819 1.1070 C 0 0 0 0 0 0 7.6228 -2.3540 1.8019 C 0 0 0 0 0 0 10.8489 -1.4446 0.2176 C 0 0 0 0 0 0 11.4787 -1.1901 -0.8126 O 0 0 0 0 0 0 11.5193 -1.3071 1.5341 C 0 0 0 0 0 0 11.1684 -0.7710 2.7515 C 0 0 0 0 0 0 12.2522 -0.8706 3.7136 C 0 0 0 0 0 0 13.3557 -1.4332 3.2441 N 0 0 0 0 0 0 13.1638 -1.8301 1.6257 S 0 0 0 0 0 0 12.2168 -0.3882 5.1431 C 0 0 0 0 0 0 11.2742 0.2016 5.6657 O 0 0 0 0 0 0 13.3207 -0.6503 5.8377 N 0 0 0 0 0 0 9.9199 -0.1807 3.0492 N 0 0 0 0 0 0 3.6675 -1.2144 2.9748 O 0 0 0 0 0 0 3.5405 -0.8123 4.3149 C 0 0 0 0 0 0 4.0657 0.4822 4.4600 O 0 0 0 0 0 0 6.0815 3.0327 1.1690 H 0 0 0 0 0 0 5.3559 2.8095 3.5538 H 0 0 0 0 0 0 4.4726 -0.9058 0.3103 H 0 0 0 0 0 0 4.9325 1.1002 -1.5384 H 0 0 0 0 0 0 6.2046 2.1983 -1.0530 H 0 0 0 0 0 0 6.5564 -0.4323 -1.9755 H 0 0 0 0 0 0 7.9960 -2.0708 -1.2148 H 0 0 0 0 0 0 9.2871 -1.0874 -1.8241 H 0 0 0 0 0 0 9.6508 -2.9504 1.9669 H 0 0 0 0 0 0 8.8431 -4.0694 -0.6186 H 0 0 0 0 0 0 9.3841 -4.8873 0.8225 H 0 0 0 0 0 0 7.2197 -5.1477 1.6523 H 0 0 0 0 0 0 6.7616 -5.0350 -0.0418 H 0 0 0 0 0 0 5.6599 -3.3190 1.7322 H 0 0 0 0 0 0 6.2217 -2.6867 0.1914 H 0 0 0 0 0 0 7.6528 -2.6393 2.8548 H 0 0 0 0 0 0 7.4163 -1.2850 1.8003 H 0 0 0 0 0 0 14.0570 -1.1259 5.3351 H 0 0 0 0 0 0 13.3928 -0.3627 6.7972 H 0 0 0 0 0 0 9.3444 0.1972 2.2988 H 0 0 0 0 0 0 9.8297 0.3134 3.9325 H 0 0 0 0 0 0 4.0914 -1.5015 4.9561 H 0 0 0 0 0 0 2.4882 -0.8147 4.6012 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 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 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 37 1 0 0 0 9 10 2 0 0 0 9 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 18 1 0 0 0 13 17 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 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 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04340537 > 49.1631 > 0.0001118 > 1 > ZINC04340537-684 $$$$ ZINC04355470 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.0786 -2.6942 -1.6895 C 0 0 0 0 0 0 -2.9408 -1.7401 -1.3901 C 0 0 0 0 0 0 -1.6430 -2.0123 -1.8636 C 0 0 0 0 0 0 -0.5866 -1.1247 -1.5784 C 0 0 0 0 0 0 -0.7990 0.0487 -0.8157 C 0 0 0 0 0 0 -2.1100 0.3042 -0.3481 C 0 0 0 0 0 0 -3.1716 -0.5781 -0.6293 C 0 0 0 0 0 0 0.3122 0.9814 -0.5139 C 0 0 0 0 0 0 0.1351 2.0616 0.2967 N 0 0 0 0 0 0 1.3501 2.6004 0.2504 C 0 0 0 0 0 0 2.2503 1.8731 -0.4629 O 0 0 0 0 0 0 1.5370 0.7877 -0.9907 N 0 0 0 0 0 0 1.8318 3.8096 1.0051 C 0 0 1 0 0 0 0.9451 4.3648 1.3142 H 0 0 0 0 0 0 2.6142 3.4145 2.2732 C 0 0 0 0 0 0 3.3183 4.5868 2.9399 C 0 0 0 0 0 0 4.7243 4.7002 2.8791 C 0 0 0 0 0 0 5.3715 5.7955 3.4830 C 0 0 0 0 0 0 4.6174 6.7801 4.1496 C 0 0 0 0 0 0 3.2154 6.6676 4.2158 C 0 0 0 0 0 0 2.5665 5.5725 3.6138 C 0 0 0 0 0 0 2.6062 4.7366 0.1679 N 0 0 0 0 0 0 2.4110 5.0240 -1.1242 C 0 0 0 0 0 0 1.4201 4.6598 -1.7493 O 0 0 0 0 0 0 3.4921 5.8552 -1.8209 C 0 0 0 0 0 0 3.5415 5.5832 -3.3371 C 0 0 0 0 0 0 4.6500 6.3565 -4.0668 C 0 0 0 0 0 0 4.6439 6.0637 -5.5751 C 0 0 0 0 0 0 5.7350 6.8299 -6.3378 C 0 0 0 0 0 0 -4.1591 -3.4428 -0.9010 H 0 0 0 0 0 0 -5.0275 -2.1610 -1.7547 H 0 0 0 0 0 0 -3.9175 -3.2092 -2.6370 H 0 0 0 0 0 0 -1.4502 -2.9026 -2.4449 H 0 0 0 0 0 0 0.4024 -1.3513 -1.9493 H 0 0 0 0 0 0 -2.3052 1.1916 0.2365 H 0 0 0 0 0 0 -4.1617 -0.3576 -0.2562 H 0 0 0 0 0 0 1.9423 2.9383 2.9891 H 0 0 0 0 0 0 3.3592 2.6588 2.0189 H 0 0 0 0 0 0 5.3164 3.9467 2.3786 H 0 0 0 0 0 0 6.4485 5.8774 3.4441 H 0 0 0 0 0 0 5.1144 7.6171 4.6195 H 0 0 0 0 0 0 2.6379 7.4192 4.7353 H 0 0 0 0 0 0 1.4899 5.4951 3.6759 H 0 0 0 0 0 0 3.4127 5.1339 0.6245 H 0 0 0 0 0 0 3.2871 6.9094 -1.6322 H 0 0 0 0 0 0 4.4607 5.6306 -1.3727 H 0 0 0 0 0 0 3.6707 4.5114 -3.5013 H 0 0 0 0 0 0 2.5747 5.8391 -3.7753 H 0 0 0 0 0 0 4.5156 7.4257 -3.8939 H 0 0 0 0 0 0 5.6180 6.0915 -3.6381 H 0 0 0 0 0 0 4.7684 4.9891 -5.7236 H 0 0 0 0 0 0 3.6606 6.3177 -5.9762 H 0 0 0 0 0 0 5.6097 7.9048 -6.1934 H 0 0 0 0 0 0 6.7203 6.5702 -5.9458 H 0 0 0 0 0 0 6.4194 7.0439 -8.2610 H 0 0 0 0 0 0 5.8380 5.5395 -7.9309 H 0 0 0 0 0 0 5.6938 6.5286 -7.7817 N 0 3 0 0 0 0 4.7955 6.7929 -8.1622 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 12 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 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 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 53 1 0 0 0 29 54 1 0 0 0 29 57 1 0 0 0 55 57 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04355470 > 13_R_22_10_15_14 > -2.84316 > 9.6044e-05 > 1 > 13_R_22_10_15_14 > 13_R_22_10_15_14 > ZINC04355470-685 $$$$ ZINC04356859 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.3089 6.3935 2.9186 C 0 0 0 0 0 0 -7.9774 5.7529 3.3049 C 0 0 0 0 0 0 -7.7230 5.6263 4.5004 O 0 0 0 0 0 0 -7.1234 5.3425 2.3348 N 0 0 0 0 0 0 -5.8176 4.7467 2.6494 C 0 0 0 0 0 0 -5.7593 3.2901 2.1582 C 0 0 0 0 0 0 -6.0709 3.1727 0.6445 C 0 0 0 0 0 0 -7.3936 3.9098 0.3394 C 0 0 0 0 0 0 -7.4108 5.3482 0.8934 C 0 0 0 0 0 0 -6.1500 1.7111 0.1600 C 0 0 0 0 0 0 -4.8049 0.9631 0.2867 C 0 0 2 0 0 0 -4.6938 0.5946 1.3085 H 0 0 0 0 0 0 -3.6215 1.8799 0.0371 C 0 0 0 0 0 0 -2.3108 1.3550 0.0268 C 0 0 0 0 0 0 -1.2054 2.1785 -0.2694 C 0 0 0 0 0 0 -1.4206 3.5462 -0.5508 C 0 0 0 0 0 0 -2.7218 4.0834 -0.4981 C 0 0 0 0 0 0 -3.8222 3.2618 -0.1884 C 0 0 0 0 0 0 -5.0699 3.8357 -0.1277 O 0 0 0 0 0 0 0.1622 1.5644 -0.3433 C 0 0 0 0 0 0 0.3005 0.3789 -0.6208 O 0 0 0 0 0 0 1.1888 2.3401 -0.0237 N 0 0 0 0 0 0 -5.5715 -1.3407 -0.3134 C 0 0 0 0 0 0 -5.4092 -2.4792 -1.3354 C 0 0 0 0 0 0 -6.3151 -3.6533 -1.0200 C 0 0 0 0 0 0 -5.7801 -4.8743 -0.5552 C 0 0 0 0 0 0 -6.6375 -5.9558 -0.2716 C 0 0 0 0 0 0 -8.0282 -5.8220 -0.4520 C 0 0 0 0 0 0 -8.5641 -4.6052 -0.9166 C 0 0 0 0 0 0 -7.7090 -3.5246 -1.2001 C 0 0 0 0 0 0 -8.2197 -2.3476 -1.6342 F 0 0 0 0 0 0 -9.9374 5.6866 2.3777 H 0 0 0 0 0 0 -9.8501 6.7041 3.8129 H 0 0 0 0 0 0 -9.1484 7.2794 2.3043 H 0 0 0 0 0 0 -5.5842 4.7819 3.7151 H 0 0 0 0 0 0 -5.0399 5.3370 2.1626 H 0 0 0 0 0 0 -6.4825 2.7056 2.7291 H 0 0 0 0 0 0 -4.7801 2.8790 2.4023 H 0 0 0 0 0 0 -7.5719 3.9368 -0.7366 H 0 0 0 0 0 0 -8.2311 3.3608 0.7730 H 0 0 0 0 0 0 -8.3589 5.8200 0.6391 H 0 0 0 0 0 0 -6.6477 5.9471 0.3937 H 0 0 0 0 0 0 -6.9420 1.1752 0.6854 H 0 0 0 0 0 0 -6.4483 1.7416 -0.8895 H 0 0 0 0 0 0 -2.1249 0.3108 0.2371 H 0 0 0 0 0 0 -0.5962 4.1941 -0.8130 H 0 0 0 0 0 0 -2.8776 5.1352 -0.6952 H 0 0 0 0 0 0 2.1127 1.9363 -0.0458 H 0 0 0 0 0 0 1.0445 3.2960 0.2564 H 0 0 0 0 0 0 -5.3048 -1.7021 0.6816 H 0 0 0 0 0 0 -6.6157 -1.0291 -0.2655 H 0 0 0 0 0 0 -5.6547 -2.1322 -2.3409 H 0 0 0 0 0 0 -4.3741 -2.8231 -1.3711 H 0 0 0 0 0 0 -4.7153 -4.9997 -0.4178 H 0 0 0 0 0 0 -6.2297 -6.8938 0.0805 H 0 0 0 0 0 0 -8.6842 -6.6542 -0.2372 H 0 0 0 0 0 0 -9.6305 -4.5013 -1.0571 H 0 0 0 0 0 0 -4.7331 -0.1729 -0.6609 N 0 3 0 0 0 0 -3.7670 -0.4680 -0.6942 H 0 0 0 0 0 0 -4.9782 0.1692 -1.5798 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 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 35 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 19 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 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 11 13 1 0 0 0 11 58 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 20 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 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 23 58 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 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC04356859 > 11_R_58_13_10_12 > -6.97424 > 5.02514e-05 > 1 > 11_R_58_13_10_12 > 11_R_58_13_10_12 > ZINC04356859-686 $$$$ ZINC04359876 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.0124 3.6259 -0.3880 C 0 0 0 0 0 0 -1.2194 2.2868 -0.0129 C 0 0 0 0 0 0 -0.1242 1.4125 0.1245 C 0 0 0 0 0 0 1.1997 1.8605 -0.1171 C 0 0 0 0 0 0 1.3902 3.2163 -0.4848 C 0 0 0 0 0 0 0.2941 4.0899 -0.6221 C 0 0 0 0 0 0 2.3367 0.9958 0.0292 N 0 0 0 0 0 0 3.6875 1.5267 0.1996 C 0 0 0 0 0 0 4.5693 0.3337 0.5955 C 0 0 1 0 0 0 4.6785 0.3303 1.6833 H 0 0 0 0 0 0 3.7601 -0.8986 0.1811 C 0 0 0 0 0 0 2.3610 -0.3514 -0.0454 C 0 0 0 0 0 0 1.4185 -1.1024 -0.2910 O 0 0 0 0 0 0 5.8852 0.3895 -0.0456 N 0 0 0 0 0 0 6.9866 -0.1622 0.4739 C 0 0 0 0 0 0 7.0025 -0.7639 1.5406 O 0 0 0 0 0 0 8.0674 0.0083 -0.2912 N 0 0 0 0 0 0 9.3814 -0.5090 0.0732 C 0 0 0 0 0 0 10.4194 -0.2065 -1.0168 C 0 0 0 0 0 0 11.7942 -0.7342 -0.6544 C 0 0 0 0 0 0 12.7093 0.0902 0.0365 C 0 0 0 0 0 0 13.9851 -0.4023 0.3773 C 0 0 0 0 0 0 14.3396 -1.7196 0.0305 C 0 0 0 0 0 0 13.4341 -2.5480 -0.6599 C 0 0 0 0 0 0 12.1586 -2.0541 -1.0005 C 0 0 0 0 0 0 15.9720 -2.3244 0.4495 S 0 0 0 0 0 0 16.1731 -2.2329 1.9008 O 0 0 0 0 0 0 16.2141 -3.5757 -0.2803 O 0 0 0 0 0 0 16.9957 -1.1665 -0.2569 N 0 0 0 0 0 0 -1.8540 4.2954 -0.4930 H 0 0 0 0 0 0 -2.2207 1.9262 0.1736 H 0 0 0 0 0 0 -0.3277 0.3965 0.4292 H 0 0 0 0 0 0 2.3759 3.6114 -0.6767 H 0 0 0 0 0 0 0.4558 5.1191 -0.9081 H 0 0 0 0 0 0 4.0101 1.9657 -0.7456 H 0 0 0 0 0 0 3.7123 2.3050 0.9642 H 0 0 0 0 0 0 3.7602 -1.6679 0.9541 H 0 0 0 0 0 0 4.1167 -1.3428 -0.7485 H 0 0 0 0 0 0 5.9523 0.8676 -0.9279 H 0 0 0 0 0 0 7.9894 0.5094 -1.1592 H 0 0 0 0 0 0 9.6903 -0.0669 1.0225 H 0 0 0 0 0 0 9.3119 -1.5863 0.2381 H 0 0 0 0 0 0 10.1113 -0.6495 -1.9650 H 0 0 0 0 0 0 10.4873 0.8692 -1.1859 H 0 0 0 0 0 0 12.4375 1.0994 0.3117 H 0 0 0 0 0 0 14.6963 0.2153 0.9069 H 0 0 0 0 0 0 13.7210 -3.5568 -0.9199 H 0 0 0 0 0 0 11.4623 -2.6942 -1.5236 H 0 0 0 0 0 0 17.9247 -1.2870 0.1403 H 0 0 0 0 0 0 17.0133 -1.3230 -1.2618 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 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 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 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 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04359876 > 9_R_14_8_11_10 > -10.8295 > 9.06485e-05 > 1 > 9_R_14_8_11_10 > 9_R_14_8_11_10 > ZINC04359876-687 $$$$ ZINC04360805 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.9301 5.8850 -4.6205 C 0 0 0 0 0 0 5.1589 5.7987 -3.1128 C 0 0 0 0 0 0 6.1777 6.3099 -2.6547 O 0 0 0 0 0 0 4.2485 5.1669 -2.3310 N 0 0 0 0 0 0 3.0728 4.4337 -2.8214 C 0 0 0 0 0 0 3.1717 2.9446 -2.4371 C 0 0 0 0 0 0 3.3585 2.7440 -0.9105 C 0 0 0 0 0 0 4.5342 3.6174 -0.4247 C 0 0 0 0 0 0 4.4004 5.0840 -0.8715 C 0 0 0 0 0 0 3.5987 1.2732 -0.5144 C 0 0 0 0 0 0 2.3868 0.3609 -0.8017 C 0 0 2 0 0 0 2.4195 0.0377 -1.8440 H 0 0 0 0 0 0 1.0695 1.0940 -0.6284 C 0 0 0 0 0 0 -0.1501 0.4004 -0.7858 C 0 0 0 0 0 0 -1.3830 1.0470 -0.5616 C 0 0 0 0 0 0 -1.3877 2.4074 -0.1793 C 0 0 0 0 0 0 -0.1747 3.1145 -0.0636 C 0 0 0 0 0 0 1.0536 2.4703 -0.3040 C 0 0 0 0 0 0 2.2096 3.2067 -0.2011 O 0 0 0 0 0 0 -2.6530 0.2536 -0.6704 C 0 0 0 0 0 0 -2.6480 -0.9602 -0.5041 O 0 0 0 0 0 0 -3.7476 0.9120 -1.0258 N 0 0 0 0 0 0 3.4007 -1.8523 -0.2255 C 0 0 0 0 0 0 3.2377 -3.0033 0.7414 C 0 0 0 0 0 0 3.9843 -3.0400 1.9380 C 0 0 0 0 0 0 3.8129 -4.1011 2.8488 C 0 0 0 0 0 0 2.8899 -5.1400 2.5747 C 0 0 0 0 0 0 2.1511 -5.0937 1.3767 C 0 0 0 0 0 0 2.3201 -4.0373 0.4621 C 0 0 0 0 0 0 2.6554 -6.2114 3.4059 O 0 0 0 0 0 0 3.4153 -6.3184 4.6016 C 0 0 0 0 0 0 4.9260 4.8928 -5.0704 H 0 0 0 0 0 0 3.9887 6.3879 -4.8409 H 0 0 0 0 0 0 5.7297 6.4599 -5.0890 H 0 0 0 0 0 0 2.9231 4.5192 -3.8966 H 0 0 0 0 0 0 2.1821 4.8735 -2.3697 H 0 0 0 0 0 0 4.0173 2.5057 -2.9689 H 0 0 0 0 0 0 2.2845 2.4281 -2.8031 H 0 0 0 0 0 0 4.6124 3.5808 0.6628 H 0 0 0 0 0 0 5.4760 3.2242 -0.8111 H 0 0 0 0 0 0 5.2549 5.6548 -0.5032 H 0 0 0 0 0 0 3.5260 5.5399 -0.4050 H 0 0 0 0 0 0 4.4981 0.8869 -0.9965 H 0 0 0 0 0 0 3.8038 1.2684 0.5577 H 0 0 0 0 0 0 -0.1668 -0.6426 -1.0709 H 0 0 0 0 0 0 -2.3150 2.9201 0.0331 H 0 0 0 0 0 0 -0.1862 4.1604 0.2111 H 0 0 0 0 0 0 -3.7186 1.9008 -1.2097 H 0 0 0 0 0 0 -4.6036 0.3875 -1.1232 H 0 0 0 0 0 0 3.2782 -2.2122 -1.2490 H 0 0 0 0 0 0 4.4095 -1.4439 -0.1452 H 0 0 0 0 0 0 4.7017 -2.2662 2.1738 H 0 0 0 0 0 0 4.4029 -4.1012 3.7537 H 0 0 0 0 0 0 1.4491 -5.8878 1.1612 H 0 0 0 0 0 0 1.7395 -4.0447 -0.4499 H 0 0 0 0 0 0 3.1252 -7.2256 5.1318 H 0 0 0 0 0 0 4.4835 -6.3880 4.3913 H 0 0 0 0 0 0 3.2314 -5.4751 5.2684 H 0 0 0 0 0 0 2.3912 -0.8236 0.0855 N 0 3 0 0 0 0 1.4831 -1.2626 0.0216 H 0 0 0 0 0 0 2.5008 -0.5222 1.0432 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 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 35 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 19 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 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 11 13 1 0 0 0 11 59 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 20 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 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 23 59 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 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 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC04360805 > 11_R_59_13_10_12 > -9.21932 > 7.5264e-05 > 1 > 11_R_59_13_10_12 > 11_R_59_13_10_12 > ZINC04360805-688 $$$$ ZINC04373695 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.8366 -5.8133 2.3146 C 0 0 0 0 0 0 -10.1014 -4.4730 2.3678 C 0 0 0 0 0 0 -8.7790 -4.6694 1.8887 O 0 0 0 0 0 0 -7.9283 -3.5861 1.8580 C 0 0 0 0 0 0 -6.6212 -3.8147 1.3914 C 0 0 0 0 0 0 -5.6819 -2.7683 1.3251 C 0 0 0 0 0 0 -6.0256 -1.4567 1.7324 C 0 0 0 0 0 0 -7.3463 -1.2280 2.1921 C 0 0 0 0 0 0 -8.2843 -2.2764 2.2577 C 0 0 0 0 0 0 -5.0531 -0.4040 1.6430 N 0 0 0 0 0 0 -3.8641 -0.5273 0.8023 C 0 0 0 0 0 0 -3.2324 0.8711 0.7487 C 0 0 1 0 0 0 -3.5602 1.3643 -0.1702 H 0 0 0 0 0 0 -3.8368 1.6124 1.9450 C 0 0 0 0 0 0 -5.0292 0.7550 2.3338 C 0 0 0 0 0 0 -5.8208 1.1235 3.1999 O 0 0 0 0 0 0 -1.7692 0.8137 0.7950 N 0 0 0 0 0 0 -0.9730 1.7755 0.3126 C 0 0 0 0 0 0 -1.4133 2.7908 -0.2145 O 0 0 0 0 0 0 0.3288 1.4856 0.4621 N 0 0 0 0 0 0 1.4553 2.2751 0.1032 C 0 0 0 0 0 0 1.4085 3.6852 -0.0406 C 0 0 0 0 0 0 2.5717 4.4059 -0.3776 C 0 0 0 0 0 0 3.7864 3.7206 -0.5642 C 0 0 0 0 0 0 3.8492 2.3237 -0.4129 C 0 0 0 0 0 0 2.6862 1.6041 -0.0737 C 0 0 0 0 0 0 5.2729 4.6168 -1.0037 S 0 0 0 0 0 0 4.9864 6.0567 -0.9753 O 0 0 0 0 0 0 6.4190 4.0485 -0.2829 O 0 0 0 0 0 0 5.4765 4.2108 -2.6400 N 0 0 0 0 0 0 -11.8605 -5.7119 2.6743 H 0 0 0 0 0 0 -10.8749 -6.1963 1.2947 H 0 0 0 0 0 0 -10.3350 -6.5574 2.9335 H 0 0 0 0 0 0 -10.0839 -4.1047 3.3948 H 0 0 0 0 0 0 -10.6257 -3.7423 1.7500 H 0 0 0 0 0 0 -6.3381 -4.8098 1.0812 H 0 0 0 0 0 0 -4.6931 -3.0030 0.9627 H 0 0 0 0 0 0 -7.6735 -0.2445 2.4947 H 0 0 0 0 0 0 -9.2746 -2.0443 2.6178 H 0 0 0 0 0 0 -4.1217 -0.8814 -0.1973 H 0 0 0 0 0 0 -3.1900 -1.2532 1.2592 H 0 0 0 0 0 0 -3.1545 1.6676 2.7935 H 0 0 0 0 0 0 -4.1482 2.6248 1.6854 H 0 0 0 0 0 0 -1.3518 0.0056 1.2247 H 0 0 0 0 0 0 0.5479 0.5774 0.8313 H 0 0 0 0 0 0 0.4918 4.2373 0.1095 H 0 0 0 0 0 0 2.5356 5.4799 -0.4883 H 0 0 0 0 0 0 4.7935 1.8185 -0.5573 H 0 0 0 0 0 0 2.7510 0.5318 0.0399 H 0 0 0 0 0 0 4.7871 4.7203 -3.1880 H 0 0 0 0 0 0 6.4187 4.4789 -2.9152 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 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 15 1 0 0 0 10 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 14 1 0 0 0 12 17 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 17 18 1 0 0 0 17 44 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 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 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04373695 > 12_R_17_11_14_13 > -5.94075 > 0.000151102 > 1 > 12_R_17_11_14_13 > 12_R_17_11_14_13 > ZINC04373695-689 $$$$ ZINC04382511 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -0.0281 -0.1792 5.0705 C 0 0 0 0 0 0 -0.0758 1.2387 4.4509 C 0 0 1 0 0 0 -0.8862 1.7178 5.0026 H 0 0 0 0 0 0 1.1681 2.0852 4.7364 C 0 0 0 0 0 0 2.3663 1.4372 4.4377 N 0 0 0 0 0 0 2.3374 0.5348 3.9794 H 0 0 0 0 0 0 3.5673 1.9982 4.6297 C 0 0 0 0 0 0 4.6184 1.4260 4.3500 O 0 0 0 0 0 0 3.5382 3.3871 5.2032 C 0 0 0 0 0 0 4.7268 4.0986 5.4691 C 0 0 0 0 0 0 4.6617 5.4009 6.0013 C 0 0 0 0 0 0 3.4104 5.9906 6.2662 C 0 0 0 0 0 0 2.2222 5.2816 6.0005 C 0 0 0 0 0 0 2.2753 3.9772 5.4678 C 0 0 0 0 0 0 1.0758 3.2884 5.2157 N 0 0 0 0 0 0 -0.4458 1.2501 3.0139 N 0 0 0 0 0 0 -1.5652 2.1594 2.6885 C 0 0 0 0 0 0 -2.9208 1.4321 2.7476 C 0 0 0 0 0 0 -4.0972 2.3605 2.4134 C 0 0 0 0 0 0 -5.4520 1.6387 2.4800 C 0 0 0 0 0 0 -6.6325 2.5681 2.1574 C 0 0 0 0 0 0 -7.9871 1.8436 2.2312 C 0 0 0 0 0 0 -9.0075 3.1247 0.9908 H 0 0 0 0 0 0 -9.9829 2.2458 1.9819 H 0 0 0 0 0 0 0.2539 0.5577 2.0745 C 0 0 0 0 0 0 1.2850 -0.0642 2.3174 O 0 0 0 0 0 0 -0.3009 0.5443 0.8599 N 0 0 0 0 0 0 0.2354 -0.1701 -0.2848 C 0 0 0 0 0 0 -0.6390 0.0486 -1.5040 C 0 0 0 0 0 0 -1.2691 -1.0446 -2.1344 C 0 0 0 0 0 0 -2.0858 -0.8354 -3.2629 C 0 0 0 0 0 0 -2.2757 0.4668 -3.7647 C 0 0 0 0 0 0 -1.6483 1.5608 -3.1378 C 0 0 0 0 0 0 -0.8324 1.3524 -2.0087 C 0 0 0 0 0 0 -0.9610 -0.7145 4.8937 H 0 0 0 0 0 0 0.7816 -0.7961 4.6805 H 0 0 0 0 0 0 0.1116 -0.1219 6.1510 H 0 0 0 0 0 0 5.6864 3.6441 5.2643 H 0 0 0 0 0 0 5.5722 5.9459 6.2062 H 0 0 0 0 0 0 3.3622 6.9891 6.6758 H 0 0 0 0 0 0 1.2680 5.7427 6.2100 H 0 0 0 0 0 0 -1.5702 3.0026 3.3818 H 0 0 0 0 0 0 -1.4233 2.6311 1.7143 H 0 0 0 0 0 0 -2.9190 0.5859 2.0588 H 0 0 0 0 0 0 -3.0606 1.0116 3.7450 H 0 0 0 0 0 0 -4.0952 3.2038 3.1062 H 0 0 0 0 0 0 -3.9525 2.7807 1.4167 H 0 0 0 0 0 0 -5.4435 0.7970 1.7850 H 0 0 0 0 0 0 -5.5804 1.2118 3.4764 H 0 0 0 0 0 0 -6.6190 3.4082 2.8545 H 0 0 0 0 0 0 -6.4866 2.9895 1.1609 H 0 0 0 0 0 0 -8.0038 1.0072 1.5295 H 0 0 0 0 0 0 -8.1331 1.4221 3.2277 H 0 0 0 0 0 0 -1.1620 1.0454 0.7257 H 0 0 0 0 0 0 0.3134 -1.2338 -0.0514 H 0 0 0 0 0 0 1.2467 0.1808 -0.4996 H 0 0 0 0 0 0 -1.1239 -2.0486 -1.7613 H 0 0 0 0 0 0 -2.5583 -1.6762 -3.7504 H 0 0 0 0 0 0 -2.8919 0.6242 -4.6383 H 0 0 0 0 0 0 -1.7821 2.5580 -3.5318 H 0 0 0 0 0 0 -0.3412 2.1940 -1.5412 H 0 0 0 0 0 0 -9.1093 2.7516 1.9245 N 0 3 0 0 0 0 -9.1283 3.5143 2.5874 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 16 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 38 1 0 0 0 11 12 1 0 0 0 11 39 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 1 0 0 0 16 17 1 0 0 0 16 25 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 20 1 0 0 0 19 46 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 52 1 0 0 0 22 53 1 0 0 0 22 62 1 0 0 0 23 62 1 0 0 0 24 62 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 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 > ZINC04382511 > 2_S_16_4_1_3 > -16.0914 > 7.00777e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04382511-690 $$$$ ZINC04382511 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -0.4350 -0.2192 5.0034 C 0 0 0 0 0 0 -0.1896 1.2446 4.5663 C 0 0 1 0 0 0 -0.9024 1.8220 5.1550 H 0 0 0 0 0 0 1.1888 1.7872 4.9783 C 0 0 0 0 0 0 1.9490 1.1312 5.8032 N 0 0 0 0 0 0 0.8747 3.4720 3.7781 H 0 0 0 0 0 0 3.1910 1.6836 6.1400 C 0 0 0 0 0 0 3.9790 1.1331 6.9080 O 0 0 0 0 0 0 3.5707 3.0247 5.5377 C 0 0 0 0 0 0 4.8034 3.6502 5.8247 C 0 0 0 0 0 0 5.1150 4.8946 5.2407 C 0 0 0 0 0 0 4.1990 5.5176 4.3692 C 0 0 0 0 0 0 2.9665 4.9008 4.0770 C 0 0 0 0 0 0 2.6572 3.6567 4.6634 C 0 0 0 0 0 0 1.5003 3.0211 4.4224 N 0 0 0 0 0 0 -0.4958 1.4321 3.1240 N 0 0 0 0 0 0 -1.6855 2.2717 2.8597 C 0 0 0 0 0 0 -2.9718 1.4254 2.8213 C 0 0 0 0 0 0 -4.2268 2.2546 2.5141 C 0 0 0 0 0 0 -5.4971 1.3897 2.4936 C 0 0 0 0 0 0 -6.7692 2.2003 2.2015 C 0 0 0 0 0 0 -8.0307 1.3199 2.1924 C 0 0 0 0 0 0 0.2390 0.8327 2.1430 C 0 0 0 0 0 0 1.2678 0.1977 2.3401 O 0 0 0 0 0 0 -0.2737 0.9512 0.9144 N 0 0 0 0 0 0 0.3013 0.3536 -0.2776 C 0 0 0 0 0 0 -0.5537 0.6628 -1.4910 C 0 0 0 0 0 0 -1.1612 -0.3815 -2.2188 C 0 0 0 0 0 0 -1.9606 -0.0892 -3.3413 C 0 0 0 0 0 0 -2.1559 1.2475 -3.7393 C 0 0 0 0 0 0 -1.5514 2.2929 -3.0148 C 0 0 0 0 0 0 -0.7526 2.0013 -1.8918 C 0 0 0 0 0 0 -1.4228 -0.5693 4.7073 H 0 0 0 0 0 0 0.3020 -0.8986 4.5720 H 0 0 0 0 0 0 -0.3661 -0.3221 6.0872 H 0 0 0 0 0 0 5.5126 3.1780 6.4898 H 0 0 0 0 0 0 6.0604 5.3697 5.4613 H 0 0 0 0 0 0 4.4461 6.4704 3.9238 H 0 0 0 0 0 0 2.2765 5.3901 3.4060 H 0 0 0 0 0 0 -1.7801 3.0426 3.6256 H 0 0 0 0 0 0 -1.5732 2.8397 1.9346 H 0 0 0 0 0 0 -2.8721 0.6324 2.0782 H 0 0 0 0 0 0 -3.0992 0.9241 3.7821 H 0 0 0 0 0 0 -4.3288 3.0429 3.2618 H 0 0 0 0 0 0 -4.1043 2.7540 1.5515 H 0 0 0 0 0 0 -5.3813 0.6035 1.7451 H 0 0 0 0 0 0 -5.5976 0.8825 3.4551 H 0 0 0 0 0 0 -6.8659 2.9864 2.9528 H 0 0 0 0 0 0 -6.6543 2.7023 1.2389 H 0 0 0 0 0 0 -7.9361 0.5370 1.4372 H 0 0 0 0 0 0 -8.1436 0.8167 3.1548 H 0 0 0 0 0 0 -9.1751 2.5534 1.0134 H 0 0 0 0 0 0 -10.0550 1.4997 1.9196 H 0 0 0 0 0 0 -1.1424 1.4440 0.8069 H 0 0 0 0 0 0 0.3983 -0.7250 -0.1386 H 0 0 0 0 0 0 1.3092 0.7421 -0.4362 H 0 0 0 0 0 0 -1.0111 -1.4109 -1.9251 H 0 0 0 0 0 0 -2.4150 -0.8924 -3.9037 H 0 0 0 0 0 0 -2.7586 1.4695 -4.6085 H 0 0 0 0 0 0 -1.6894 3.3175 -3.3293 H 0 0 0 0 0 0 -0.2784 2.8063 -1.3488 H 0 0 0 0 0 0 -9.2475 2.1083 1.9177 N 0 3 0 0 0 0 -9.3695 2.8158 2.6290 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 16 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 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 23 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 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 50 1 0 0 0 22 51 1 0 0 0 22 62 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 31 60 1 0 0 0 32 61 1 0 0 0 52 62 1 0 0 0 53 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC04382511 > 2_S_16_4_1_3 > 0.264293 > 9.90936e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04382511-691 $$$$ ZINC04382511 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.2150 3.8018 5.6526 C 0 0 0 0 0 0 -0.3889 4.0682 4.3752 C 0 0 1 0 0 0 0.1445 5.0032 4.5632 H 0 0 0 0 0 0 0.6877 2.9950 4.2102 C 0 0 0 0 0 0 0.3431 1.8911 3.5491 N 0 0 0 0 0 0 1.7267 -0.6235 2.4324 H 0 0 0 0 0 0 1.2809 0.9473 3.4129 C 0 0 0 0 0 0 0.9492 -0.1559 2.6833 O 0 0 0 0 0 0 2.5598 1.0816 3.9822 C 0 0 0 0 0 0 3.5702 0.0975 3.8701 C 0 0 0 0 0 0 4.8236 0.3112 4.4753 C 0 0 0 0 0 0 5.0662 1.4983 5.1907 C 0 0 0 0 0 0 4.0522 2.4682 5.3017 C 0 0 0 0 0 0 2.7939 2.2783 4.7019 C 0 0 0 0 0 0 1.8411 3.2120 4.8244 N 0 0 0 0 0 0 -1.1549 4.3113 3.1218 N 0 0 0 0 0 0 -2.6184 4.0749 3.1121 C 0 0 0 0 0 0 -2.9519 2.5915 2.8461 C 0 0 0 0 0 0 -4.4580 2.3077 2.8030 C 0 0 0 0 0 0 -4.7435 0.8246 2.5236 C 0 0 0 0 0 0 -6.2434 0.5008 2.4816 C 0 0 0 0 0 0 -6.5039 -0.9886 2.2041 C 0 0 0 0 0 0 -0.4413 4.5706 1.9920 C 0 0 0 0 0 0 0.7342 4.9250 1.9928 O 0 0 0 0 0 0 -1.1032 4.3416 0.8509 N 0 0 0 0 0 0 -0.5058 4.2364 -0.4734 C 0 0 0 0 0 0 -0.6253 2.8274 -1.0350 C 0 0 0 0 0 0 -0.4113 1.7000 -0.2101 C 0 0 0 0 0 0 -0.5248 0.3999 -0.7378 C 0 0 0 0 0 0 -0.8470 0.2172 -2.0962 C 0 0 0 0 0 0 -1.0536 1.3366 -2.9255 C 0 0 0 0 0 0 -0.9418 2.6377 -2.3967 C 0 0 0 0 0 0 -1.8968 4.6203 5.8789 H 0 0 0 0 0 0 -1.7784 2.8723 5.5885 H 0 0 0 0 0 0 -0.5465 3.7079 6.5092 H 0 0 0 0 0 0 3.4045 -0.8246 3.3358 H 0 0 0 0 0 0 5.6037 -0.4351 4.3940 H 0 0 0 0 0 0 6.0278 1.6658 5.6549 H 0 0 0 0 0 0 4.2282 3.3831 5.8462 H 0 0 0 0 0 0 -3.0784 4.4014 4.0421 H 0 0 0 0 0 0 -3.0998 4.7084 2.3651 H 0 0 0 0 0 0 -2.5006 2.2675 1.9077 H 0 0 0 0 0 0 -2.4915 1.9691 3.6141 H 0 0 0 0 0 0 -4.9071 2.6013 3.7532 H 0 0 0 0 0 0 -4.9223 2.9267 2.0338 H 0 0 0 0 0 0 -4.2784 0.5451 1.5762 H 0 0 0 0 0 0 -4.2567 0.2190 3.2905 H 0 0 0 0 0 0 -6.6930 0.7909 3.4332 H 0 0 0 0 0 0 -6.7155 1.1157 1.7131 H 0 0 0 0 0 0 -6.0562 -1.2762 1.2507 H 0 0 0 0 0 0 -6.0291 -1.6018 2.9727 H 0 0 0 0 0 0 -8.3947 -0.7565 1.4394 H 0 0 0 0 0 0 -8.0831 -2.2771 1.9862 H 0 0 0 0 0 0 -2.0500 4.0193 0.9466 H 0 0 0 0 0 0 0.5501 4.5153 -0.4654 H 0 0 0 0 0 0 -1.0059 4.9466 -1.1323 H 0 0 0 0 0 0 -0.1466 1.8235 0.8309 H 0 0 0 0 0 0 -0.3515 -0.4535 -0.0982 H 0 0 0 0 0 0 -0.9223 -0.7797 -2.5058 H 0 0 0 0 0 0 -1.2886 1.1983 -3.9711 H 0 0 0 0 0 0 -1.0941 3.4893 -3.0444 H 0 0 0 0 0 0 -7.9471 -1.2924 2.1698 N 0 3 0 0 0 0 -8.3685 -1.0623 3.0589 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 16 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 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 23 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 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 50 1 0 0 0 22 51 1 0 0 0 22 62 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 31 60 1 0 0 0 32 61 1 0 0 0 52 62 1 0 0 0 53 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC04382511 > 2_S_16_4_1_3 > -116.375 > 0.00015112 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04382511-692 $$$$ ZINC04392549 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.3457 7.8169 -1.3806 C 0 0 0 0 0 0 -6.5289 6.6231 -2.1036 C 0 0 0 0 0 0 -6.4984 5.3828 -1.4372 C 0 0 0 0 0 0 -6.2851 5.3328 -0.0425 C 0 0 0 0 0 0 -6.1067 6.5328 0.6795 C 0 0 0 0 0 0 -6.1356 7.7714 0.0104 C 0 0 0 0 0 0 -6.2446 4.0009 0.6763 C 0 0 0 0 0 0 -4.8221 3.6671 1.1618 C 0 0 0 0 0 0 -4.6531 2.2192 1.6755 C 0 0 1 0 0 0 -5.0520 1.5108 0.9480 H 0 0 0 0 0 0 -3.1657 1.9039 1.9184 C 0 0 0 0 0 0 -2.7945 1.8901 3.0897 O 0 0 0 0 0 0 -2.3020 1.6778 0.8969 N 0 0 0 0 0 0 -2.6100 1.4904 -0.5327 C 0 0 0 0 0 0 -1.2362 1.4969 -1.2359 C 0 0 1 0 0 0 -0.9749 2.5344 -1.4583 H 0 0 0 0 0 0 -0.2808 0.9868 -0.1650 C 0 0 0 0 0 0 -0.8444 1.6114 1.1263 C 0 0 1 0 0 0 -0.6036 0.9853 1.9889 H 0 0 0 0 0 0 -0.2937 3.0348 1.3388 C 0 0 0 0 0 0 -0.7806 3.9358 0.6577 O 0 0 0 0 0 0 0.6833 3.1872 2.2474 N 0 0 0 0 0 0 1.3545 4.3758 2.6503 C 0 0 0 0 0 0 2.0707 4.3249 3.8658 C 0 0 0 0 0 0 2.7735 5.4518 4.3323 C 0 0 0 0 0 0 2.7753 6.6445 3.5840 C 0 0 0 0 0 0 3.4782 7.7754 4.0480 C 0 0 0 0 0 0 3.4795 8.9641 3.2927 C 0 0 0 0 0 0 2.7793 9.0254 2.0725 C 0 0 0 0 0 0 2.0757 7.8983 1.6049 C 0 0 0 0 0 0 2.0699 6.7051 2.3577 C 0 0 0 0 0 0 1.3676 5.5740 1.8932 C 0 0 0 0 0 0 -6.3751 8.7696 -1.8914 H 0 0 0 0 0 0 -6.7018 6.6655 -3.1700 H 0 0 0 0 0 0 -6.6523 4.4803 -2.0103 H 0 0 0 0 0 0 -5.9510 6.5219 1.7484 H 0 0 0 0 0 0 -6.0032 8.6916 0.5628 H 0 0 0 0 0 0 -6.6124 3.2274 0.0001 H 0 0 0 0 0 0 -6.9477 4.0437 1.5093 H 0 0 0 0 0 0 -4.5136 4.3846 1.9255 H 0 0 0 0 0 0 -4.1411 3.8477 0.3294 H 0 0 0 0 0 0 -3.2553 2.2719 -0.9348 H 0 0 0 0 0 0 -3.1172 0.5317 -0.6559 H 0 0 0 0 0 0 -0.3178 -0.1013 -0.0878 H 0 0 0 0 0 0 0.7584 1.2685 -0.3517 H 0 0 0 0 0 0 0.9428 2.3672 2.7741 H 0 0 0 0 0 0 2.0899 3.4250 4.4630 H 0 0 0 0 0 0 3.3139 5.3982 5.2668 H 0 0 0 0 0 0 4.0209 7.7397 4.9819 H 0 0 0 0 0 0 4.0198 9.8297 3.6495 H 0 0 0 0 0 0 2.7839 9.9394 1.4955 H 0 0 0 0 0 0 1.5431 7.9596 0.6672 H 0 0 0 0 0 0 0.8543 5.6524 0.9481 H 0 0 0 0 0 0 -1.8125 1.1971 -3.1964 H 0 0 0 0 0 0 -0.2403 0.8646 -2.9133 H 0 0 0 0 0 0 -5.3248 1.0873 3.2586 H 0 0 0 0 0 0 -4.8704 2.5888 3.6504 H 0 0 0 0 0 0 -1.1742 0.7819 -2.5304 N 0 3 0 0 0 0 -1.3891 -0.2000 -2.4276 H 0 0 0 0 0 0 -5.3783 2.0499 2.9573 N 0 3 0 0 0 0 -6.3386 2.3554 2.9094 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 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 60 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 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 17 1 0 0 0 15 58 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 20 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 32 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 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 32 1 0 0 0 32 53 1 0 0 0 54 58 1 0 0 0 55 58 1 0 0 0 56 60 1 0 0 0 57 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 > ZINC04392549 > 9_S_60_11_8_10 > 15_R_58_14_17_16 > 18_S_13_20_17_19 > 55.0556 > 6.00407e-05 > 1 > 9_S_60_11_8_10 > 15_R_58_14_17_16 > 18_S_13_20_17_19 > 9_S_60_11_8_10 > 15_R_58_14_17_16 > 18_S_13_20_17_19 > ZINC04392549-693 $$$$ ZINC04392565 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.8628 -1.3886 -1.1348 C 0 0 0 0 0 0 -6.1764 -1.6013 0.0757 C 0 0 0 0 0 0 -4.9651 -0.9286 0.3277 C 0 0 0 0 0 0 -4.4368 -0.0386 -0.6321 C 0 0 0 0 0 0 -5.1285 0.1735 -1.8441 C 0 0 0 0 0 0 -6.3391 -0.5012 -2.0939 C 0 0 0 0 0 0 -3.1311 0.6793 -0.3668 C 0 0 0 0 0 0 -1.9543 -0.0435 -1.0454 C 0 0 0 0 0 0 -0.5694 0.5538 -0.7197 C 0 0 1 0 0 0 -0.4431 0.6282 0.3621 H 0 0 0 0 0 0 0.5510 -0.3359 -1.2756 C 0 0 0 0 0 0 1.2155 0.0923 -2.2149 O 0 0 0 0 0 0 0.7745 -1.5382 -0.7209 N 0 0 0 0 0 0 1.8529 -2.4339 -1.1473 C 0 0 2 0 0 0 1.9589 -2.4093 -2.2352 H 0 0 0 0 0 0 1.6389 -3.8877 -0.7120 C 0 0 0 0 0 0 3.0498 -4.4669 -0.4778 C 0 0 2 0 0 0 3.0091 -5.1268 0.3886 H 0 0 0 0 0 0 3.8771 -3.2887 -0.1714 N 0 0 0 0 0 0 3.1892 -2.0446 -0.5103 C 0 0 0 0 0 0 5.1358 -3.2688 0.3320 C 0 0 0 0 0 0 5.7842 -2.2333 0.4275 O 0 0 0 0 0 0 5.7523 -4.5802 0.7215 C 0 0 0 0 0 0 5.2080 -5.3607 1.7668 C 0 0 0 0 0 0 5.7796 -6.6050 2.0965 C 0 0 0 0 0 0 6.9083 -7.0720 1.3939 C 0 0 0 0 0 0 7.4809 -8.3199 1.7155 C 0 0 0 0 0 0 8.6178 -8.7743 1.0196 C 0 0 0 0 0 0 9.1887 -7.9818 0.0052 C 0 0 0 0 0 0 8.6234 -6.7330 -0.3179 C 0 0 0 0 0 0 7.4814 -6.2756 0.3714 C 0 0 0 0 0 0 6.9106 -5.0276 0.0510 C 0 0 0 0 0 0 3.6142 -5.2398 -1.7039 C 0 0 0 0 0 0 -7.7967 -1.8998 -1.3243 H 0 0 0 0 0 0 -6.5880 -2.2759 0.8136 H 0 0 0 0 0 0 -4.4581 -1.0982 1.2665 H 0 0 0 0 0 0 -4.7473 0.8561 -2.5896 H 0 0 0 0 0 0 -6.8745 -0.3344 -3.0183 H 0 0 0 0 0 0 -2.9773 0.7398 0.7122 H 0 0 0 0 0 0 -3.2269 1.7058 -0.7230 H 0 0 0 0 0 0 -2.1140 -0.0736 -2.1254 H 0 0 0 0 0 0 -1.9812 -1.0858 -0.7207 H 0 0 0 0 0 0 0.1923 -1.8388 0.0492 H 0 0 0 0 0 0 1.0947 -3.9121 0.2346 H 0 0 0 0 0 0 1.0447 -4.4509 -1.4326 H 0 0 0 0 0 0 3.7859 -1.4306 -1.1894 H 0 0 0 0 0 0 3.0515 -1.4692 0.4078 H 0 0 0 0 0 0 4.3622 -5.0018 2.3364 H 0 0 0 0 0 0 5.3646 -7.1924 2.9043 H 0 0 0 0 0 0 7.0640 -8.9314 2.5032 H 0 0 0 0 0 0 9.0627 -9.7266 1.2736 H 0 0 0 0 0 0 10.0704 -8.3283 -0.5162 H 0 0 0 0 0 0 9.0819 -6.1293 -1.0882 H 0 0 0 0 0 0 7.3620 -4.4099 -0.7141 H 0 0 0 0 0 0 3.4818 -4.6541 -2.6158 H 0 0 0 0 0 0 4.6875 -5.4056 -1.6100 H 0 0 0 0 0 0 3.3991 -7.0247 -2.6897 H 0 0 0 0 0 0 3.1883 -7.1507 -1.0736 H 0 0 0 0 0 0 0.4962 2.2591 -1.0448 H 0 0 0 0 0 0 -0.3915 1.7919 -2.3107 H 0 0 0 0 0 0 2.9949 -6.5708 -1.8801 N 0 3 0 0 0 0 1.9965 -6.5002 -2.0124 H 0 0 0 0 0 0 -0.4132 1.9024 -1.3048 N 0 3 0 0 0 0 -1.1414 2.5406 -1.0240 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 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 11 1 0 0 0 9 63 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 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 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 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 32 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 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 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 61 1 0 0 0 57 61 1 0 0 0 58 61 1 0 0 0 59 63 1 0 0 0 60 63 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 > ZINC04392565 > 9_S_63_11_8_10 > 14_R_13_20_16_15 > 17_S_19_33_16_18 > 59.8745 > 9.91418e-05 > 1 > 9_S_63_11_8_10 > 14_R_13_20_16_15 > 17_S_19_33_16_18 > 9_S_63_11_8_10 > 14_R_13_20_16_15 > 17_S_19_33_16_18 > ZINC04392565-694 $$$$ ZINC04406084 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3837 -2.2860 -1.9720 C 0 0 0 0 0 0 -0.3511 -3.3701 -1.6260 C 0 0 0 0 0 0 -0.4232 -4.5149 -2.6472 C 0 0 0 0 0 0 1.0962 -2.8259 -1.5330 C 0 0 0 0 0 0 1.3159 -1.8714 -0.4262 N 0 0 0 0 0 0 1.2195 -0.4461 -0.8283 C 0 0 1 0 0 0 0.7319 -0.3968 -1.8033 H 0 0 0 0 0 0 0.3590 0.4745 0.0778 C 0 0 0 0 0 0 0.5871 1.9334 -0.3525 C 0 0 0 0 0 0 2.1879 1.9850 -1.2167 S 0 0 0 0 0 0 1.9256 2.2369 -2.6387 O 0 0 0 0 0 0 3.1427 2.7940 -0.4513 O 0 0 0 0 0 0 2.5840 0.2293 -1.0158 C 0 0 0 0 0 0 1.7346 -2.2717 0.8067 C 0 0 0 0 0 0 2.0664 -1.4657 1.6752 O 0 0 0 0 0 0 1.8258 -3.7714 1.1268 C 0 0 0 0 0 0 2.0130 -4.1747 2.8916 S 0 0 0 0 0 0 2.0629 -5.9290 2.7422 C 0 0 0 0 0 0 1.9054 -6.6153 1.6141 N 0 0 0 0 0 0 2.0112 -7.9725 1.9554 C 0 0 0 0 0 0 2.2380 -8.0598 3.3148 C 0 0 0 0 0 0 2.2649 -6.7587 3.7745 N 0 0 0 0 0 0 2.4624 -6.2682 5.0739 N 0 0 0 0 0 0 1.8825 -9.0361 0.9470 C 0 0 0 0 0 0 2.0161 -10.3913 1.3185 C 0 0 0 0 0 0 1.8930 -11.4154 0.3574 C 0 0 0 0 0 0 1.6340 -11.0907 -0.9882 C 0 0 0 0 0 0 1.4985 -9.7419 -1.3697 C 0 0 0 0 0 0 1.6226 -8.7216 -0.4050 C 0 0 0 0 0 0 -1.4630 -1.5413 -1.1828 H 0 0 0 0 0 0 -1.1318 -1.7724 -2.9006 H 0 0 0 0 0 0 -2.3779 -2.7173 -2.0950 H 0 0 0 0 0 0 -0.6423 -3.7890 -0.6630 H 0 0 0 0 0 0 0.2549 -5.3265 -2.3804 H 0 0 0 0 0 0 -1.4275 -4.9376 -2.6969 H 0 0 0 0 0 0 -0.1575 -4.1746 -3.6488 H 0 0 0 0 0 0 1.3679 -2.3631 -2.4832 H 0 0 0 0 0 0 1.7976 -3.6576 -1.4577 H 0 0 0 0 0 0 0.6567 0.3998 1.1220 H 0 0 0 0 0 0 -0.6983 0.2152 0.0436 H 0 0 0 0 0 0 -0.1647 2.2825 -1.0585 H 0 0 0 0 0 0 0.6266 2.6239 0.4891 H 0 0 0 0 0 0 3.2128 0.1481 -0.1287 H 0 0 0 0 0 0 3.1414 -0.1087 -1.8870 H 0 0 0 0 0 0 0.9320 -4.2818 0.7764 H 0 0 0 0 0 0 2.6790 -4.1906 0.5937 H 0 0 0 0 0 0 2.3760 -8.9037 3.9755 H 0 0 0 0 0 0 3.4101 -5.9214 5.1053 H 0 0 0 0 0 0 1.8624 -5.4589 5.1597 H 0 0 0 0 0 0 2.2146 -10.6475 2.3474 H 0 0 0 0 0 0 1.9976 -12.4490 0.6543 H 0 0 0 0 0 0 1.5393 -11.8750 -1.7267 H 0 0 0 0 0 0 1.2997 -9.4871 -2.4006 H 0 0 0 0 0 0 1.5178 -7.6885 -0.6999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 14 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 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 2 0 0 0 10 12 2 0 0 0 10 13 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 16 46 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 20 24 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 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 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04406084 > 6_S_5_13_8_7 > -35.0545 > 5.48706e-05 > 1 > 6_S_5_13_8_7 > 6_S_5_13_8_7 > ZINC04406084-695 $$$$ ZINC04410159 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2385 2.0303 -2.9671 C 0 0 0 0 0 0 -1.0184 2.7138 -2.3392 C 0 0 0 0 0 0 -1.3776 3.4862 -1.0751 C 0 0 0 0 0 0 -2.0172 4.7353 -1.2260 C 0 0 0 0 0 0 -2.3917 5.4935 -0.1017 C 0 0 0 0 0 0 -2.1327 5.0058 1.1909 C 0 0 0 0 0 0 -1.4946 3.7637 1.3561 C 0 0 0 0 0 0 -1.1014 3.0005 0.2332 C 0 0 0 0 0 0 -0.4577 1.7453 0.4553 N 0 0 0 0 0 0 -1.3340 0.5789 0.6419 C 0 0 0 0 0 0 -1.7992 0.4328 2.0915 C 0 0 0 0 0 0 -1.1376 0.9007 3.0165 O 0 0 0 0 0 0 -2.9374 -0.2367 2.2947 N 0 0 0 0 0 0 -3.5208 -0.4654 3.6064 C 0 0 0 0 0 0 -4.6178 -1.4737 3.5295 C 0 0 0 0 0 0 -4.7162 -2.7157 2.9646 C 0 0 0 0 0 0 -6.0409 -3.1680 3.2180 C 0 0 0 0 0 0 -6.6538 -2.1659 3.9152 C 0 0 0 0 0 0 -5.7994 -1.1246 4.1099 O 0 0 0 0 0 0 0.8837 1.5725 0.3251 C 0 0 0 0 0 0 1.4123 0.4579 0.2900 O 0 0 0 0 0 0 1.7354 2.7680 0.1187 C 0 0 0 0 0 0 2.4847 3.2477 -0.9271 C 0 0 0 0 0 0 3.1554 4.4883 -0.5791 C 0 0 0 0 0 0 2.9424 4.9030 0.6606 N 0 0 0 0 0 0 1.9436 3.8262 1.4705 S 0 0 0 0 0 0 4.0498 5.2935 -1.4879 C 0 0 0 0 0 0 4.4018 4.9472 -2.6134 O 0 0 0 0 0 0 4.4512 6.4537 -0.9761 N 0 0 0 0 0 0 2.5936 2.6341 -2.1948 N 0 0 0 0 0 0 -2.6870 1.3122 -2.2816 H 0 0 0 0 0 0 -3.0043 2.7583 -3.2361 H 0 0 0 0 0 0 -1.9575 1.4945 -3.8740 H 0 0 0 0 0 0 -0.5793 3.4106 -3.0547 H 0 0 0 0 0 0 -0.2438 1.9724 -2.1562 H 0 0 0 0 0 0 -2.2267 5.1174 -2.2147 H 0 0 0 0 0 0 -2.8802 6.4483 -0.2318 H 0 0 0 0 0 0 -2.4208 5.5843 2.0566 H 0 0 0 0 0 0 -1.2958 3.4046 2.3564 H 0 0 0 0 0 0 -2.2088 0.7022 0.0036 H 0 0 0 0 0 0 -0.8705 -0.3573 0.3281 H 0 0 0 0 0 0 -3.4461 -0.5985 1.5037 H 0 0 0 0 0 0 -2.7546 -0.8139 4.3014 H 0 0 0 0 0 0 -3.8981 0.4793 4.0011 H 0 0 0 0 0 0 -3.9283 -3.2359 2.4392 H 0 0 0 0 0 0 -6.4896 -4.1076 2.9289 H 0 0 0 0 0 0 -7.6434 -2.0348 4.3298 H 0 0 0 0 0 0 4.1282 6.6594 -0.0409 H 0 0 0 0 0 0 5.0512 7.0599 -1.5064 H 0 0 0 0 0 0 2.5532 1.6242 -2.2317 H 0 0 0 0 0 0 3.2902 3.0358 -2.8179 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 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 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 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 19 1 0 0 0 15 16 2 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 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 23 30 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04410159 > 31.5539 > 6.24153e-05 > 1 > ZINC04410159-696 $$$$ ZINC04415803 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.9331 1.6924 2.8227 C 0 0 0 0 0 0 -5.1485 0.9351 1.5043 C 0 0 0 0 0 0 -4.2914 1.4896 0.3507 C 0 0 2 0 0 0 -4.4895 2.5580 0.2693 H 0 0 0 0 0 0 -4.6535 0.8095 -0.9836 C 0 0 0 0 0 0 -3.8954 0.0295 -1.5591 O 0 0 0 0 0 0 -5.8699 1.1621 -1.4242 O 0 0 0 0 0 0 -6.3480 0.6135 -2.6506 C 0 0 0 0 0 0 -7.7622 1.1247 -2.9432 C 0 0 0 0 0 0 -8.3356 0.7912 -3.9767 O 0 0 0 0 0 0 -8.3328 1.9309 -2.0369 N 0 0 0 0 0 0 -9.6590 2.5254 -2.1616 C 0 0 0 0 0 0 -10.7734 1.5117 -1.8509 C 0 0 0 0 0 0 -12.1514 2.1375 -1.9499 C 0 0 0 0 0 0 -12.8020 2.6121 -0.7898 C 0 0 0 0 0 0 -14.0793 3.1995 -0.8884 C 0 0 0 0 0 0 -14.6992 3.3143 -2.1469 C 0 0 0 0 0 0 -14.0590 2.8404 -3.3083 C 0 0 0 0 0 0 -12.7822 2.2522 -3.2081 C 0 0 0 0 0 0 -16.3283 4.0494 -2.2514 S 0 0 0 0 0 0 -16.3058 5.3796 -1.6304 O 0 0 0 0 0 0 -16.8554 3.8456 -3.6069 O 0 0 0 0 0 0 -17.2547 3.0531 -1.2335 N 0 0 0 0 0 0 -2.9246 1.2539 0.6858 O 0 0 0 0 0 0 -1.9426 2.0639 0.1538 C 0 0 0 0 0 0 -2.1677 3.0929 -0.7961 C 0 0 0 0 0 0 -1.0935 3.8677 -1.2766 C 0 0 0 0 0 0 0.2147 3.6265 -0.8176 C 0 0 0 0 0 0 0.4480 2.6058 0.1221 C 0 0 0 0 0 0 -0.6264 1.8317 0.6010 C 0 0 0 0 0 0 -5.1803 2.7490 2.7177 H 0 0 0 0 0 0 -5.5561 1.2802 3.6167 H 0 0 0 0 0 0 -3.8944 1.6248 3.1491 H 0 0 0 0 0 0 -6.2059 0.9850 1.2419 H 0 0 0 0 0 0 -4.9194 -0.1216 1.6507 H 0 0 0 0 0 0 -5.6928 0.8947 -3.4772 H 0 0 0 0 0 0 -6.3734 -0.4767 -2.6011 H 0 0 0 0 0 0 -7.7763 2.1547 -1.2250 H 0 0 0 0 0 0 -9.7247 3.3716 -1.4770 H 0 0 0 0 0 0 -9.7870 2.9300 -3.1678 H 0 0 0 0 0 0 -10.7235 0.6700 -2.5438 H 0 0 0 0 0 0 -10.6373 1.0934 -0.8529 H 0 0 0 0 0 0 -12.3276 2.5297 0.1777 H 0 0 0 0 0 0 -14.5916 3.5680 -0.0112 H 0 0 0 0 0 0 -14.5478 2.9328 -4.2676 H 0 0 0 0 0 0 -12.2879 1.8916 -4.0998 H 0 0 0 0 0 0 -17.4225 2.1711 -1.7120 H 0 0 0 0 0 0 -18.1337 3.5294 -1.0446 H 0 0 0 0 0 0 -3.1510 3.3061 -1.1832 H 0 0 0 0 0 0 -1.2735 4.6470 -2.0027 H 0 0 0 0 0 0 1.0381 4.2201 -1.1884 H 0 0 0 0 0 0 1.4505 2.4132 0.4754 H 0 0 0 0 0 0 -0.4417 1.0475 1.3204 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 5 1 0 0 0 3 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 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 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 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 47 1 0 0 0 23 48 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 49 1 0 0 0 27 28 1 0 0 0 27 50 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 53 1 0 0 0 M END > ZINC04415803 > 3_R_24_5_2_4 > -18.6867 > 8.50718e-05 > 1 > 3_R_24_5_2_4 > 3_R_24_5_2_4 > ZINC04415803-697 $$$$ ZINC04424329 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 6.6856 2.4046 -2.7628 C 0 0 0 0 0 0 4.8522 0.7860 -3.4797 C 0 0 0 0 0 0 3.7085 0.6462 -4.5245 C 0 0 0 0 0 0 2.6833 -0.4649 -4.1657 C 0 0 0 0 0 0 3.0845 -0.0864 -1.7499 C 0 0 0 0 0 0 4.1419 0.9964 -2.1011 C 0 0 0 0 0 0 0.9591 -1.1681 -2.5025 C 0 0 0 0 0 0 -0.3375 -0.4102 -2.7729 C 0 0 0 0 0 0 -0.2184 0.7778 -3.0793 O 0 0 0 0 0 0 -1.4964 -1.0818 -2.6746 N 0 0 0 0 0 0 -2.8125 -0.6029 -2.9215 C 0 0 0 0 0 0 -3.1847 0.7594 -2.8192 C 0 0 0 0 0 0 -4.5127 1.1553 -3.0737 C 0 0 0 0 0 0 -5.4959 0.1995 -3.4181 C 0 0 0 0 0 0 -5.1215 -1.1584 -3.5128 C 0 0 0 0 0 0 -3.7958 -1.5575 -3.2564 C 0 0 0 0 0 0 -6.9048 0.5911 -3.7295 C 0 0 0 0 0 0 -7.5452 -0.0150 -4.5877 O 0 0 0 0 0 0 -7.4991 1.7377 -2.9832 C 0 0 0 0 0 0 -7.1974 1.9756 -1.6206 C 0 0 0 0 0 0 -7.7859 3.0588 -0.9381 C 0 0 0 0 0 0 -8.6872 3.9076 -1.6079 C 0 0 0 0 0 0 -9.0062 3.6694 -2.9580 C 0 0 0 0 0 0 -8.4186 2.5862 -3.6406 C 0 0 0 0 0 0 5.7352 -0.4831 -3.4947 C 0 0 0 0 0 0 5.8936 -1.1174 -2.4683 O 0 0 0 0 0 0 6.3388 -0.8627 -4.6187 N 0 0 0 0 0 0 7.3736 3.1440 -3.1768 H 0 0 0 0 0 0 6.1511 2.8903 -1.9450 H 0 0 0 0 0 0 7.2913 1.5973 -2.3461 H 0 0 0 0 0 0 4.1088 0.4443 -5.5201 H 0 0 0 0 0 0 3.1741 1.5938 -4.6184 H 0 0 0 0 0 0 3.1510 -1.4515 -4.1944 H 0 0 0 0 0 0 1.8927 -0.4807 -4.9195 H 0 0 0 0 0 0 2.5814 0.1958 -0.8225 H 0 0 0 0 0 0 3.5533 -1.0518 -1.5514 H 0 0 0 0 0 0 4.8715 1.0127 -1.2882 H 0 0 0 0 0 0 3.6593 1.9753 -2.0796 H 0 0 0 0 0 0 0.9705 -1.4560 -1.4495 H 0 0 0 0 0 0 1.0027 -2.0849 -3.0934 H 0 0 0 0 0 0 -1.4530 -2.0691 -2.4653 H 0 0 0 0 0 0 -2.4754 1.5251 -2.5443 H 0 0 0 0 0 0 -4.7728 2.2033 -3.0102 H 0 0 0 0 0 0 -5.8606 -1.9001 -3.7870 H 0 0 0 0 0 0 -3.5511 -2.6070 -3.3372 H 0 0 0 0 0 0 -6.5235 1.3221 -1.0854 H 0 0 0 0 0 0 -7.5565 3.2345 0.1033 H 0 0 0 0 0 0 -9.1451 4.7345 -1.0834 H 0 0 0 0 0 0 -9.7093 4.3128 -3.4683 H 0 0 0 0 0 0 -8.6800 2.4052 -4.6747 H 0 0 0 0 0 0 6.2076 -0.4697 -5.5396 H 0 0 0 0 0 0 6.9275 -1.6893 -4.5412 H 0 0 0 0 0 0 5.7605 1.9245 -3.8241 N 0 3 0 0 0 0 6.3541 1.6122 -4.5820 H 0 0 0 0 0 0 5.2307 2.7235 -4.1441 H 0 0 0 0 0 0 2.0742 -0.2418 -2.8268 N 0 3 0 0 0 0 1.5254 0.6203 -2.8882 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 53 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 56 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 56 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 7 40 1 0 0 0 7 56 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 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 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 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 51 1 0 0 0 27 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 > ZINC04424329 > 79.8916 > 0.000100423 > 1 > ZINC04424329-698 $$$$ ZINC04468426 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.7720 2.5686 4.4977 C 0 0 0 0 0 0 2.3256 1.6112 5.0510 S 0 0 0 0 0 0 1.1656 2.5108 5.0207 O 0 0 0 0 0 0 2.7051 0.9165 6.2875 O 0 0 0 0 0 0 2.0856 0.3707 3.7811 C 0 0 0 0 0 0 2.7451 -0.8695 3.8808 C 0 0 0 0 0 0 2.5386 -1.8524 2.8914 C 0 0 0 0 0 0 1.6957 -1.5873 1.7892 C 0 0 0 0 0 0 1.0375 -0.3408 1.6989 C 0 0 0 0 0 0 1.2432 0.6444 2.6862 C 0 0 0 0 0 0 1.4211 -2.6401 0.8055 C 0 0 0 0 0 0 2.0890 -2.8029 -0.3608 C 0 0 0 0 0 0 4.4414 -1.9654 -0.0389 C 0 0 0 0 0 0 5.6350 -1.4655 -0.8650 C 0 0 0 0 0 0 5.3656 -0.3544 -1.7996 N 0 0 0 0 0 0 3.9747 -0.0005 -2.1475 C 0 0 0 0 0 0 2.8766 -0.5866 -1.2485 C 0 0 0 0 0 0 6.4058 0.2367 -2.4708 C 0 0 0 0 0 0 6.1813 1.2469 -3.4451 C 0 0 0 0 0 0 7.2486 1.8509 -4.1372 C 0 0 0 0 0 0 8.5720 1.4599 -3.8776 C 0 0 0 0 0 0 8.8219 0.4596 -2.9245 C 0 0 0 0 0 0 7.7542 -0.1441 -2.2327 C 0 0 0 0 0 0 0.3805 -3.4677 1.2000 N 0 0 0 0 0 0 -0.0418 -4.5708 0.4372 N 0 0 0 0 0 0 -1.1167 -4.5849 -0.3580 C 0 0 0 0 0 0 -1.4285 -5.5484 -1.0277 O 0 0 0 0 0 0 -1.7957 -3.4530 -0.3865 N 0 0 0 0 0 0 3.5526 3.0321 3.5392 H 0 0 0 0 0 0 3.9608 3.3419 5.2412 H 0 0 0 0 0 0 4.6352 1.9112 4.4307 H 0 0 0 0 0 0 3.3747 -1.0688 4.7379 H 0 0 0 0 0 0 3.0124 -2.8186 2.9991 H 0 0 0 0 0 0 0.3530 -0.1388 0.8868 H 0 0 0 0 0 0 0.7316 1.5964 2.6352 H 0 0 0 0 0 0 1.8416 -3.5949 -1.0556 H 0 0 0 0 0 0 4.3109 -1.3214 0.8312 H 0 0 0 0 0 0 4.6507 -2.9671 0.3406 H 0 0 0 0 0 0 6.0395 -2.2967 -1.4465 H 0 0 0 0 0 0 6.4160 -1.1741 -0.1602 H 0 0 0 0 0 0 3.8000 -0.3187 -3.1776 H 0 0 0 0 0 0 3.8560 1.0846 -2.1363 H 0 0 0 0 0 0 1.9197 -0.5602 -1.7727 H 0 0 0 0 0 0 2.7658 0.0373 -0.3616 H 0 0 0 0 0 0 5.1940 1.5946 -3.7021 H 0 0 0 0 0 0 7.0516 2.6182 -4.8726 H 0 0 0 0 0 0 9.3918 1.9236 -4.4092 H 0 0 0 0 0 0 9.8388 0.1532 -2.7242 H 0 0 0 0 0 0 8.0234 -0.9078 -1.5212 H 0 0 0 0 0 0 -0.0694 -3.3420 2.1026 H 0 0 0 0 0 0 0.4701 -5.4351 0.5672 H 0 0 0 0 0 0 -1.5338 -2.6943 0.2134 H 0 0 0 0 0 0 -2.6352 -3.4414 -0.9455 H 0 0 0 0 0 0 3.2176 -1.9641 -0.8575 N 0 3 0 0 0 0 3.5256 -2.3771 -1.7274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 36 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 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 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 49 1 0 0 0 24 25 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 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04468426 > -27.4633 > 4.57594e-05 > 1 > ZINC04468426-699 $$$$ ZINC04469531 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0068 7.1151 -1.5422 C 0 0 0 0 0 0 -0.3853 7.2090 -2.9453 C 0 0 0 0 0 0 0.4455 5.7642 -4.7825 C 0 0 0 0 0 0 -0.8454 5.1199 -5.3124 C 0 0 0 0 0 0 1.7353 5.9525 -2.6600 C 0 0 0 0 0 0 2.4281 4.6149 -2.7770 C 0 0 0 0 0 0 2.0420 3.3697 -2.3494 C 0 0 0 0 0 0 3.0549 2.4605 -2.6422 N 0 0 0 0 0 0 4.0231 3.0750 -3.2402 N 0 0 0 0 0 0 3.6785 4.3821 -3.3480 N 0 0 0 0 0 0 4.5393 5.2872 -4.0189 C 0 0 0 0 0 0 5.9694 5.2325 -3.9934 C 0 0 0 0 0 0 6.4664 6.2063 -4.7070 N 0 0 0 0 0 0 5.3491 6.8940 -5.2068 O 0 0 0 0 0 0 4.1580 6.2991 -4.7603 N 0 0 0 0 0 0 6.8035 4.3350 -3.3129 N 0 0 0 0 0 0 0.7347 3.0187 -1.7255 C 0 0 0 0 0 0 -0.2071 3.8177 -1.7468 O 0 0 0 0 0 0 0.6955 1.8030 -1.1717 N 0 0 0 0 0 0 -0.3933 1.2730 -0.5570 N 0 0 0 0 0 0 -0.3330 0.0722 -0.0884 C 0 0 0 0 0 0 0.8734 -0.7836 -0.0783 C 0 0 0 0 0 0 2.0175 -0.3233 0.6142 C 0 0 0 0 0 0 3.1913 -1.0957 0.6608 C 0 0 0 0 0 0 3.2328 -2.3444 0.0182 C 0 0 0 0 0 0 2.1007 -2.8259 -0.6686 C 0 0 0 0 0 0 0.9085 -2.0527 -0.7222 C 0 0 0 0 0 0 -0.2055 -2.5759 -1.4282 C 0 0 0 0 0 0 -0.1344 -3.8335 -2.0572 C 0 0 0 0 0 0 1.0498 -4.5886 -1.9938 C 0 0 0 0 0 0 2.1651 -4.0849 -1.3011 C 0 0 0 0 0 0 -0.2597 7.0682 -0.7501 H 0 0 0 0 0 0 -1.6264 7.9903 -1.3400 H 0 0 0 0 0 0 -1.6507 6.2391 -1.4462 H 0 0 0 0 0 0 0.2395 8.1001 -3.0293 H 0 0 0 0 0 0 -1.2036 7.3539 -3.6515 H 0 0 0 0 0 0 0.6533 6.7006 -5.3040 H 0 0 0 0 0 0 1.2661 5.0949 -5.0427 H 0 0 0 0 0 0 -1.7198 5.7572 -5.1803 H 0 0 0 0 0 0 -0.7601 4.9165 -6.3811 H 0 0 0 0 0 0 -1.0486 4.1675 -4.8197 H 0 0 0 0 0 0 1.6194 6.1623 -1.5966 H 0 0 0 0 0 0 2.3480 6.7683 -3.0395 H 0 0 0 0 0 0 6.4547 3.5026 -2.8600 H 0 0 0 0 0 0 7.8036 4.3865 -3.4527 H 0 0 0 0 0 0 1.5137 1.2092 -1.2415 H 0 0 0 0 0 0 -1.2448 -0.3594 0.3266 H 0 0 0 0 0 0 1.9942 0.6269 1.1292 H 0 0 0 0 0 0 4.0581 -0.7373 1.1977 H 0 0 0 0 0 0 4.1366 -2.9361 0.0618 H 0 0 0 0 0 0 -1.1338 -2.0295 -1.5030 H 0 0 0 0 0 0 -0.9916 -4.2219 -2.5888 H 0 0 0 0 0 0 1.1027 -5.5551 -2.4748 H 0 0 0 0 0 0 3.0702 -4.6738 -1.2571 H 0 0 0 0 0 0 0.3957 5.9948 -3.3114 N 0 3 0 0 0 0 -0.1065 5.2051 -2.9042 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 55 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 55 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 5 43 1 0 0 0 5 55 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 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 21 2 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 31 1 0 0 0 26 27 1 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 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04469531 > 59.0007 > 7.03719e-05 > 1 > ZINC04469531-700 $$$$ ZINC04490377 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.5671 -7.3201 1.2286 C 0 0 0 0 0 0 -4.6968 -6.3435 0.8533 C 0 0 0 0 0 0 -5.2327 -5.6445 2.1220 C 0 0 0 0 0 0 -4.2445 -5.3673 -0.2710 C 0 0 1 0 0 0 -3.7224 -5.9679 -1.0192 H 0 0 0 0 0 0 -5.3918 -4.6451 -1.0277 C 0 0 0 0 0 0 -6.5411 -4.6980 -0.5909 O 0 0 0 0 0 0 -5.0213 -4.0131 -2.1596 N 0 0 0 0 0 0 -5.7665 -3.2860 -2.9993 C 0 0 0 0 0 0 -6.9606 -3.0418 -2.9086 O 0 0 0 0 0 0 -5.0654 -2.7969 -4.0142 N 0 0 0 0 0 0 -3.3381 -4.4203 0.3065 O 0 0 0 0 0 0 -2.4203 -3.7640 -0.4306 C 0 0 0 0 0 0 -2.2534 -3.9578 -1.6378 O 0 0 0 0 0 0 -1.6914 -2.7299 0.3461 C 0 0 0 0 0 0 -1.6937 -2.7105 1.7605 C 0 0 0 0 0 0 -1.0130 -1.6913 2.4547 C 0 0 0 0 0 0 -0.3505 -0.6718 1.7445 C 0 0 0 0 0 0 -0.3613 -0.6694 0.3350 C 0 0 0 0 0 0 -1.0016 -1.7186 -0.3547 C 0 0 0 0 0 0 0.2184 0.3424 -0.3321 N 0 0 0 0 0 0 -0.3052 1.0904 -1.7959 S 0 0 0 0 0 0 0.2952 2.4311 -1.7608 O 0 0 0 0 0 0 0.0003 0.1348 -2.8709 O 0 0 0 0 0 0 -2.0820 1.2274 -1.5852 C 0 0 0 0 0 0 -2.9415 0.3188 -2.2359 C 0 0 0 0 0 0 -4.3336 0.4064 -2.0317 C 0 0 0 0 0 0 -4.8583 1.4037 -1.1848 C 0 0 0 0 0 0 -3.9957 2.3154 -0.5419 C 0 0 0 0 0 0 -2.6028 2.2272 -0.7412 C 0 0 0 0 0 0 -2.7067 -6.7938 1.6435 H 0 0 0 0 0 0 -3.9030 -8.0423 1.9736 H 0 0 0 0 0 0 -3.2245 -7.8858 0.3615 H 0 0 0 0 0 0 -5.5133 -6.9471 0.4519 H 0 0 0 0 0 0 -6.0684 -4.9802 1.9025 H 0 0 0 0 0 0 -5.5917 -6.3751 2.8472 H 0 0 0 0 0 0 -4.4614 -5.0500 2.6121 H 0 0 0 0 0 0 -4.0339 -4.0825 -2.3548 H 0 0 0 0 0 0 -4.0845 -2.9733 -4.1531 H 0 0 0 0 0 0 -5.5905 -2.2569 -4.6861 H 0 0 0 0 0 0 -2.2119 -3.4745 2.3236 H 0 0 0 0 0 0 -1.0123 -1.6827 3.5352 H 0 0 0 0 0 0 0.1452 0.1155 2.2939 H 0 0 0 0 0 0 -0.9880 -1.7389 -1.4352 H 0 0 0 0 0 0 0.8188 0.9472 0.2033 H 0 0 0 0 0 0 -2.5273 -0.4423 -2.8807 H 0 0 0 0 0 0 -5.0006 -0.2893 -2.5211 H 0 0 0 0 0 0 -5.9264 1.4689 -1.0292 H 0 0 0 0 0 0 -4.4024 3.0797 0.1049 H 0 0 0 0 0 0 -1.9293 2.9158 -0.2520 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 34 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 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 39 1 0 0 0 11 40 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 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 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 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 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04490377 > 4_S_12_6_2_5 > -60.8922 > 7.13557e-05 > 1 > 4_S_12_6_2_5 > 4_S_12_6_2_5 > ZINC04490377-701 $$$$ ZINC04522097 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 3.0884 -3.3225 -5.0027 C 0 0 0 0 0 0 2.2749 -2.0272 -4.9872 C 0 0 0 0 0 0 1.9700 -1.7080 -3.6376 O 0 0 0 0 0 0 1.2333 -0.5723 -3.3831 C 0 0 0 0 0 0 0.9381 -0.2940 -2.0348 C 0 0 0 0 0 0 0.1921 0.8448 -1.6782 C 0 0 0 0 0 0 -0.2667 1.7345 -2.6723 C 0 0 0 0 0 0 0.0138 1.4553 -4.0252 C 0 0 0 0 0 0 0.7597 0.3147 -4.3808 C 0 0 0 0 0 0 -0.9739 2.8372 -2.3686 N 0 0 0 0 0 0 -0.9919 3.7682 -0.9179 S 0 0 0 0 0 0 -1.6026 5.0459 -1.3100 O 0 0 0 0 0 0 -1.5946 2.9088 0.1113 O 0 0 0 0 0 0 0.7446 4.0321 -0.5616 C 0 0 0 0 0 0 1.3662 3.3312 0.4883 C 0 0 0 0 0 0 2.7368 3.5306 0.7473 C 0 0 0 0 0 0 3.4921 4.4287 -0.0482 C 0 0 0 0 0 0 2.8493 5.1389 -1.0869 C 0 0 0 0 0 0 1.4789 4.9389 -1.3475 C 0 0 0 0 0 0 4.8728 4.6915 0.1606 N 0 0 0 0 0 0 5.7920 3.9504 0.8014 C 0 0 0 0 0 0 5.5713 2.8590 1.3295 O 0 0 0 0 0 0 7.2149 4.5219 0.8296 C 0 0 2 0 0 0 7.1023 5.6012 0.9573 H 0 0 0 0 0 0 8.0352 4.2703 -0.4677 C 0 0 0 0 0 0 9.3142 5.1239 -0.5263 C 0 0 0 0 0 0 8.3716 2.7846 -0.7058 C 0 0 0 0 0 0 7.8927 3.9879 2.0052 N 0 0 0 0 0 0 8.6495 4.6918 2.8418 C 0 0 0 0 0 0 8.9349 5.8704 2.6986 O 0 0 0 0 0 0 9.0762 4.0013 3.8814 N 0 0 0 0 0 0 4.0149 -3.2074 -4.4398 H 0 0 0 0 0 0 2.5248 -4.1416 -4.5556 H 0 0 0 0 0 0 3.3475 -3.6098 -6.0217 H 0 0 0 0 0 0 1.3582 -2.1631 -5.5632 H 0 0 0 0 0 0 2.8541 -1.2250 -5.4471 H 0 0 0 0 0 0 1.2848 -0.9673 -1.2647 H 0 0 0 0 0 0 -0.0310 1.0127 -0.6353 H 0 0 0 0 0 0 -0.3337 2.1159 -4.8058 H 0 0 0 0 0 0 0.9549 0.1427 -5.4277 H 0 0 0 0 0 0 -1.4337 3.3052 -3.1315 H 0 0 0 0 0 0 0.7896 2.6450 1.0915 H 0 0 0 0 0 0 3.1838 2.9876 1.5668 H 0 0 0 0 0 0 3.4009 5.8376 -1.6991 H 0 0 0 0 0 0 0.9828 5.4739 -2.1441 H 0 0 0 0 0 0 5.2320 5.5296 -0.2682 H 0 0 0 0 0 0 7.4156 4.5920 -1.3065 H 0 0 0 0 0 0 10.0346 4.8227 0.2347 H 0 0 0 0 0 0 9.8059 5.0342 -1.4951 H 0 0 0 0 0 0 9.0946 6.1801 -0.3659 H 0 0 0 0 0 0 7.4742 2.1655 -0.7285 H 0 0 0 0 0 0 8.8816 2.6472 -1.6597 H 0 0 0 0 0 0 9.0257 2.3909 0.0726 H 0 0 0 0 0 0 7.6197 3.0424 2.2249 H 0 0 0 0 0 0 8.8493 3.0332 4.0216 H 0 0 0 0 0 0 9.6489 4.5080 4.5372 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 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 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 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 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 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 > ZINC04522097 > 23_S_28_21_25_24 > -85.7369 > 6.56127e-05 > 1 > 23_S_28_21_25_24 > 23_S_28_21_25_24 > ZINC04522097-702 $$$$ ZINC04522150 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 9.6283 6.4838 1.7117 C 0 0 0 0 0 0 8.9292 6.6910 0.3602 C 0 0 0 0 0 0 8.0385 5.5060 -0.0772 C 0 0 2 0 0 0 7.4125 5.2528 0.7801 H 0 0 0 0 0 0 8.8844 4.2556 -0.4031 C 0 0 0 0 0 0 7.0725 5.9002 -1.2331 C 0 0 2 0 0 0 6.5840 6.8408 -0.9676 H 0 0 0 0 0 0 5.9376 4.8993 -1.4825 C 0 0 0 0 0 0 6.0476 4.0775 -2.3947 O 0 0 0 0 0 0 4.8886 4.9796 -0.6472 N 0 0 0 0 0 0 3.7073 4.1913 -0.6116 C 0 0 0 0 0 0 3.2193 3.4629 -1.7256 C 0 0 0 0 0 0 2.0328 2.7106 -1.6184 C 0 0 0 0 0 0 1.3261 2.6902 -0.4024 C 0 0 0 0 0 0 1.7899 3.4237 0.7056 C 0 0 0 0 0 0 2.9766 4.1757 0.5976 C 0 0 0 0 0 0 -0.1633 1.7030 -0.2670 S 0 0 0 0 0 0 -0.8828 1.7328 -1.5478 O 0 0 0 0 0 0 -0.8417 1.9870 1.0060 O 0 0 0 0 0 0 0.4339 0.0910 -0.1436 N 0 0 0 0 0 0 1.4127 -0.3943 0.6397 C 0 0 0 0 0 0 2.1860 -1.4783 0.1778 C 0 0 0 0 0 0 3.2265 -2.0026 0.9692 C 0 0 0 0 0 0 3.5047 -1.4525 2.2446 C 0 0 0 0 0 0 2.7182 -0.3793 2.7053 C 0 0 0 0 0 0 1.6788 0.1461 1.9152 C 0 0 0 0 0 0 4.5017 -1.8993 3.0829 O 0 0 0 0 0 0 5.3049 -2.9873 2.6496 C 0 0 0 0 0 0 7.7874 6.0931 -2.4899 N 0 0 0 0 0 0 8.1986 7.2636 -2.9682 C 0 0 0 0 0 0 8.0904 8.3304 -2.3843 O 0 0 0 0 0 0 8.7426 7.1865 -4.1672 N 0 0 0 0 0 0 10.3438 5.6627 1.6763 H 0 0 0 0 0 0 10.1798 7.3798 1.9979 H 0 0 0 0 0 0 8.9096 6.2729 2.5039 H 0 0 0 0 0 0 9.6769 6.9022 -0.4053 H 0 0 0 0 0 0 8.3205 7.5938 0.4310 H 0 0 0 0 0 0 9.4486 3.9166 0.4651 H 0 0 0 0 0 0 8.2619 3.4177 -0.7181 H 0 0 0 0 0 0 9.6001 4.4534 -1.2014 H 0 0 0 0 0 0 4.9839 5.6648 0.0855 H 0 0 0 0 0 0 3.7344 3.4708 -2.6748 H 0 0 0 0 0 0 1.6586 2.1500 -2.4624 H 0 0 0 0 0 0 1.2338 3.4027 1.6316 H 0 0 0 0 0 0 3.3224 4.7313 1.4573 H 0 0 0 0 0 0 0.1712 -0.4713 -0.9357 H 0 0 0 0 0 0 1.9969 -1.9143 -0.7922 H 0 0 0 0 0 0 3.7975 -2.8281 0.5735 H 0 0 0 0 0 0 2.9124 0.0417 3.6807 H 0 0 0 0 0 0 1.0844 0.9568 2.3093 H 0 0 0 0 0 0 4.7059 -3.8837 2.4835 H 0 0 0 0 0 0 5.8504 -2.7417 1.7375 H 0 0 0 0 0 0 6.0398 -3.2207 3.4199 H 0 0 0 0 0 0 7.8238 5.2601 -3.0570 H 0 0 0 0 0 0 8.8380 6.3209 -4.6669 H 0 0 0 0 0 0 9.0611 8.0583 -4.5589 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 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 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 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 > ZINC04522150 > 3_S_6_2_5_4 > 6_R_29_8_3_7 > -77.1665 > 5.92813e-05 > 1 > 3_S_6_2_5_4 > 6_R_29_8_3_7 > 3_S_6_2_5_4 > 6_R_29_8_3_7 > ZINC04522150-703 $$$$ ZINC04529203 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.2892 8.0346 0.8079 C 0 0 0 0 0 0 3.3997 7.1898 0.1596 C 0 0 2 0 0 0 3.2870 7.2494 -0.9255 H 0 0 0 0 0 0 3.3401 5.7084 0.5307 C 0 0 0 0 0 0 4.1061 5.2439 1.3789 O 0 0 0 0 0 0 2.4297 4.9543 -0.0863 N 0 0 0 0 0 0 2.3279 3.5952 0.2334 N 0 0 0 0 0 0 1.4299 2.8309 -0.3914 C 0 0 0 0 0 0 0.6575 3.2826 -1.2371 O 0 0 0 0 0 0 1.3651 1.3969 0.0423 C 0 0 0 0 0 0 2.5328 0.6876 0.4159 C 0 0 0 0 0 0 2.4568 -0.6723 0.7826 C 0 0 0 0 0 0 1.2151 -1.3379 0.7695 C 0 0 0 0 0 0 0.0551 -0.6348 0.3934 C 0 0 0 0 0 0 0.1245 0.7229 0.0296 C 0 0 0 0 0 0 -1.5230 -1.4784 0.3186 S 0 0 0 0 0 0 -1.3589 -2.8890 0.7009 O 0 0 0 0 0 0 -2.5565 -0.6261 0.9224 O 0 0 0 0 0 0 -1.8707 -1.4777 -1.3596 N 0 0 0 0 0 0 -0.9917 -1.7309 -2.3374 C 0 0 0 0 0 0 -0.3564 -2.9846 -2.4375 C 0 0 0 0 0 0 0.5782 -3.2174 -3.4632 C 0 0 0 0 0 0 0.8760 -2.1965 -4.3857 C 0 0 0 0 0 0 0.2431 -0.9417 -4.2824 C 0 0 0 0 0 0 -0.6970 -0.6975 -3.2512 C 0 0 0 0 0 0 -1.3470 0.5054 -3.0638 O 0 0 0 0 0 0 -0.8634 1.6385 -3.7702 C 0 0 0 0 0 0 4.7158 7.7048 0.5161 N 0 0 0 0 0 0 5.3754 8.6401 -0.1620 C 0 0 0 0 0 0 4.9354 9.2298 -1.1359 O 0 0 0 0 0 0 6.5839 8.8861 0.3060 N 0 0 0 0 0 0 2.3462 9.0735 0.4804 H 0 0 0 0 0 0 1.2998 7.6632 0.5392 H 0 0 0 0 0 0 2.3635 8.0228 1.8960 H 0 0 0 0 0 0 1.7537 5.2337 -0.7873 H 0 0 0 0 0 0 2.9700 3.3295 0.9692 H 0 0 0 0 0 0 3.4987 1.1731 0.4095 H 0 0 0 0 0 0 3.3517 -1.2099 1.0628 H 0 0 0 0 0 0 1.1448 -2.3831 1.0354 H 0 0 0 0 0 0 -0.7786 1.2347 -0.2736 H 0 0 0 0 0 0 -2.4110 -0.6558 -1.5847 H 0 0 0 0 0 0 -0.5879 -3.7691 -1.7302 H 0 0 0 0 0 0 1.0624 -4.1801 -3.5422 H 0 0 0 0 0 0 1.5911 -2.3763 -5.1757 H 0 0 0 0 0 0 0.4931 -0.1823 -5.0070 H 0 0 0 0 0 0 -1.0548 1.5508 -4.8402 H 0 0 0 0 0 0 -1.3776 2.5312 -3.4140 H 0 0 0 0 0 0 0.2046 1.7884 -3.6050 H 0 0 0 0 0 0 5.1588 7.1993 1.2687 H 0 0 0 0 0 0 6.9650 8.4182 1.1084 H 0 0 0 0 0 0 7.1065 9.5917 -0.1884 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 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 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 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 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 41 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 26 1 0 0 0 26 27 1 0 0 0 27 46 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 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04529203 > 2_R_28_4_1_3 > -109.866 > 0.000108648 > 1 > 2_R_28_4_1_3 > 2_R_28_4_1_3 > ZINC04529203-704 $$$$ ZINC04529429 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.9816 -0.7977 6.3549 C 0 0 0 0 0 0 -2.8675 -0.4778 4.8788 C 0 0 0 0 0 0 -2.5441 0.8283 4.4595 C 0 0 0 0 0 0 -2.4447 1.1268 3.0869 C 0 0 0 0 0 0 -2.6628 0.1222 2.1215 C 0 0 0 0 0 0 -2.9976 -1.1826 2.5444 C 0 0 0 0 0 0 -3.0979 -1.4815 3.9166 C 0 0 0 0 0 0 -2.5478 0.4312 0.8188 N 0 0 0 0 0 0 -1.9424 -0.5508 -0.4611 S 0 0 0 0 0 0 -1.5880 0.3924 -1.5311 O 0 0 0 0 0 0 -2.9573 -1.5937 -0.6786 O 0 0 0 0 0 0 -0.4500 -1.2862 0.2293 C 0 0 0 0 0 0 -0.3987 -2.6901 0.3379 C 0 0 0 0 0 0 0.7354 -3.3300 0.8819 C 0 0 0 0 0 0 1.8206 -2.5335 1.3151 C 0 0 0 0 0 0 1.7688 -1.1291 1.2106 C 0 0 0 0 0 0 0.6297 -0.4810 0.6679 C 0 0 0 0 0 0 0.5186 0.8913 0.5648 O 0 0 0 0 0 0 1.6340 1.6940 0.9222 C 0 0 0 0 0 0 0.7534 -4.8155 0.9797 C 0 0 0 0 0 0 -0.1665 -5.5366 0.5859 O 0 0 0 0 0 0 1.8854 -5.2973 1.5375 O 0 0 0 0 0 0 2.0987 -6.7007 1.7112 C 0 0 2 0 0 0 1.1755 -7.1904 2.0285 H 0 0 0 0 0 0 3.1224 -6.8753 2.8475 C 0 0 0 0 0 0 2.5577 -7.3476 0.3862 C 0 0 0 0 0 0 3.7348 -7.6853 0.2602 O 0 0 0 0 0 0 1.5957 -7.4904 -0.5461 N 0 0 0 0 0 0 1.6887 -8.0406 -1.7624 C 0 0 0 0 0 0 2.6696 -8.5752 -2.2589 O 0 0 0 0 0 0 0.5549 -7.9688 -2.4471 N 0 0 0 0 0 0 -4.0032 -0.6313 6.6974 H 0 0 0 0 0 0 -2.7190 -1.8378 6.5501 H 0 0 0 0 0 0 -2.3148 -0.1669 6.9436 H 0 0 0 0 0 0 -2.3732 1.6080 5.1877 H 0 0 0 0 0 0 -2.1926 2.1329 2.7850 H 0 0 0 0 0 0 -3.1926 -1.9633 1.8237 H 0 0 0 0 0 0 -3.3600 -2.4834 4.2239 H 0 0 0 0 0 0 -2.3997 1.4052 0.6140 H 0 0 0 0 0 0 -1.2442 -3.2717 -0.0021 H 0 0 0 0 0 0 2.7076 -2.9876 1.7348 H 0 0 0 0 0 0 2.6219 -0.5696 1.5624 H 0 0 0 0 0 0 1.8732 1.5949 1.9817 H 0 0 0 0 0 0 2.5131 1.4458 0.3258 H 0 0 0 0 0 0 1.3960 2.7412 0.7358 H 0 0 0 0 0 0 4.0640 -6.3771 2.6123 H 0 0 0 0 0 0 2.7482 -6.4577 3.7818 H 0 0 0 0 0 0 3.3426 -7.9297 3.0193 H 0 0 0 0 0 0 0.7060 -7.0996 -0.2776 H 0 0 0 0 0 0 -0.2820 -7.5286 -2.1045 H 0 0 0 0 0 0 0.5816 -8.3715 -3.3721 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 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 20 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 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 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04529429 > 23_R_22_26_25_24 > -52.7407 > 9.87167e-05 > 1 > 23_R_22_26_25_24 > 23_R_22_26_25_24 > ZINC04529429-705 $$$$ ZINC04619145 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.2747 2.8284 1.1138 C 0 0 0 0 0 0 -3.7006 1.5905 1.7371 C 0 0 0 0 0 0 -3.8559 1.1086 3.0128 C 0 0 0 0 0 0 -3.1454 -0.1358 3.1051 C 0 0 0 0 0 0 -2.9582 -1.1221 4.1051 C 0 0 0 0 0 0 -2.1253 -2.2392 3.9050 C 0 0 0 0 0 0 -1.4707 -2.3985 2.6607 C 0 0 0 0 0 0 -1.6571 -1.4494 1.6397 C 0 0 0 0 0 0 -2.4883 -0.3344 1.8572 C 0 0 0 0 0 0 -2.8415 0.7364 1.0407 N 0 0 0 0 0 0 -2.3766 0.9362 -0.3261 C 0 0 0 0 0 0 -1.2679 1.9746 -0.3824 C 0 0 0 0 0 0 -0.0447 1.7452 0.2840 C 0 0 0 0 0 0 0.9841 2.7054 0.2288 C 0 0 0 0 0 0 0.7953 3.8992 -0.4936 C 0 0 0 0 0 0 -0.4219 4.1313 -1.1624 C 0 0 0 0 0 0 -1.4506 3.1707 -1.1087 C 0 0 0 0 0 0 -2.0092 -3.1181 4.9564 O 0 0 0 0 0 0 -0.9363 -4.0594 4.9209 C 0 0 0 0 0 0 -0.8976 -4.8159 6.2490 C 0 0 0 0 0 0 0.1543 -5.2390 6.7106 O 0 0 0 0 0 0 -2.0516 -4.9965 6.8803 N 0 0 0 0 0 0 -4.6458 1.6867 4.1349 C 0 0 0 0 0 0 -5.8178 2.0168 3.9793 O 0 0 0 0 0 0 -4.0107 1.8647 5.3216 N 0 0 0 0 0 0 -2.5560 2.0187 5.4815 C 0 0 0 0 0 0 -2.2145 3.4895 5.7941 C 0 0 0 0 0 0 -4.4557 3.7654 6.8226 C 0 0 0 0 0 0 -4.7496 2.2865 6.5181 C 0 0 0 0 0 0 -2.6833 5.4303 7.2478 C 0 0 0 0 0 0 -4.7785 2.5971 0.1751 H 0 0 0 0 0 0 -5.0114 3.3047 1.7600 H 0 0 0 0 0 0 -3.4934 3.5598 0.9076 H 0 0 0 0 0 0 -3.4586 -1.0237 5.0550 H 0 0 0 0 0 0 -0.8316 -3.2464 2.4600 H 0 0 0 0 0 0 -1.1612 -1.5862 0.6907 H 0 0 0 0 0 0 -3.2188 1.2285 -0.9535 H 0 0 0 0 0 0 -2.0100 -0.0056 -0.7343 H 0 0 0 0 0 0 0.1108 0.8285 0.8343 H 0 0 0 0 0 0 1.9228 2.5220 0.7317 H 0 0 0 0 0 0 1.5879 4.6321 -0.5447 H 0 0 0 0 0 0 -0.5626 5.0428 -1.7258 H 0 0 0 0 0 0 -2.3775 3.3559 -1.6326 H 0 0 0 0 0 0 -1.0792 -4.7833 4.1176 H 0 0 0 0 0 0 0.0195 -3.5550 4.7682 H 0 0 0 0 0 0 -2.8877 -4.6165 6.4645 H 0 0 0 0 0 0 -2.0578 -5.5125 7.7448 H 0 0 0 0 0 0 -2.2207 1.3647 6.2882 H 0 0 0 0 0 0 -1.9814 1.7137 4.6069 H 0 0 0 0 0 0 -2.4184 4.1012 4.9123 H 0 0 0 0 0 0 -1.1455 3.5822 5.9952 H 0 0 0 0 0 0 -4.8679 4.3891 6.0260 H 0 0 0 0 0 0 -4.9644 4.0582 7.7430 H 0 0 0 0 0 0 -5.8271 2.1325 6.4203 H 0 0 0 0 0 0 -4.4490 1.6557 7.3561 H 0 0 0 0 0 0 -3.2030 5.7635 8.1478 H 0 0 0 0 0 0 -1.6142 5.5692 7.4172 H 0 0 0 0 0 0 -2.9817 6.0836 6.4256 H 0 0 0 0 0 0 -2.9942 4.0119 6.9492 N 0 3 0 0 0 0 -2.6909 3.4803 7.7547 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 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 34 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 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 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 42 1 0 0 0 17 43 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 46 1 0 0 0 22 47 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 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 59 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 30 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04619145 > 40.5515 > 8.1623e-05 > 1 > ZINC04619145-706 $$$$ ZINC04619211 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.7785 -0.1606 2.8994 C 0 0 0 0 0 0 -2.7147 0.5364 3.6942 C 0 0 0 0 0 0 -1.4264 0.8514 3.3392 C 0 0 0 0 0 0 -0.7958 1.4725 4.4712 C 0 0 0 0 0 0 0.4990 1.9686 4.7647 C 0 0 0 0 0 0 0.7961 2.6051 5.9849 C 0 0 0 0 0 0 -0.2202 2.7360 6.9609 C 0 0 0 0 0 0 -1.5067 2.2265 6.7104 C 0 0 0 0 0 0 -1.7884 1.5957 5.4849 C 0 0 0 0 0 0 -2.9450 1.0020 4.9903 N 0 0 0 0 0 0 -4.2027 0.9015 5.7160 C 0 0 0 0 0 0 -5.1246 2.0341 5.4027 C 0 0 0 0 0 0 -6.3924 2.1039 4.8949 C 0 0 0 0 0 0 -6.7281 3.4854 4.8427 C 0 0 0 0 0 0 -5.6395 4.1566 5.3222 C 0 0 0 0 0 0 -4.6508 3.2859 5.6622 O 0 0 0 0 0 0 2.0834 3.0625 6.1446 O 0 0 0 0 0 0 2.3343 3.9865 7.2038 C 0 0 0 0 0 0 3.7784 4.4782 7.1010 C 0 0 0 0 0 0 4.1036 5.5887 7.5008 O 0 0 0 0 0 0 4.6659 3.6504 6.5624 N 0 0 0 0 0 0 -0.7221 0.5723 2.0564 C 0 0 0 0 0 0 -0.7610 -0.5433 1.5452 O 0 0 0 0 0 0 -0.0669 1.6014 1.4613 N 0 0 0 0 0 0 0.8011 1.3741 0.2993 C 0 0 0 0 0 0 0.1181 1.8843 -0.9806 C 0 0 0 0 0 0 -1.0753 3.5830 0.3875 C 0 0 0 0 0 0 -0.3884 3.0249 1.6493 C 0 0 0 0 0 0 -0.8780 3.8819 -2.0771 C 0 0 0 0 0 0 -0.5035 5.3689 -2.1739 C 0 0 0 0 0 0 0.8510 5.4846 -1.7685 O 0 0 0 0 0 0 -4.0187 -1.1280 3.3415 H 0 0 0 0 0 0 -4.6935 0.4310 2.8630 H 0 0 0 0 0 0 -3.4646 -0.3430 1.8720 H 0 0 0 0 0 0 1.2881 1.8702 4.0366 H 0 0 0 0 0 0 -0.0362 3.2117 7.9134 H 0 0 0 0 0 0 -2.2778 2.3259 7.4598 H 0 0 0 0 0 0 -4.6778 -0.0512 5.4827 H 0 0 0 0 0 0 -3.9976 0.8768 6.7864 H 0 0 0 0 0 0 -7.0072 1.2636 4.6062 H 0 0 0 0 0 0 -7.6535 3.9318 4.5074 H 0 0 0 0 0 0 -5.4133 5.2005 5.4877 H 0 0 0 0 0 0 1.6596 4.8423 7.1419 H 0 0 0 0 0 0 2.2026 3.5101 8.1761 H 0 0 0 0 0 0 4.3424 2.7528 6.2370 H 0 0 0 0 0 0 5.6286 3.9390 6.5033 H 0 0 0 0 0 0 1.0775 0.3235 0.1819 H 0 0 0 0 0 0 1.7442 1.8987 0.4609 H 0 0 0 0 0 0 0.8017 1.7699 -1.8239 H 0 0 0 0 0 0 -0.7588 1.2711 -1.1990 H 0 0 0 0 0 0 -1.2256 4.6573 0.5047 H 0 0 0 0 0 0 -2.0672 3.1371 0.2897 H 0 0 0 0 0 0 0.5354 3.5686 1.8547 H 0 0 0 0 0 0 -1.0359 3.2212 2.5038 H 0 0 0 0 0 0 -0.4587 3.3762 -2.9493 H 0 0 0 0 0 0 -1.9581 3.7304 -2.1224 H 0 0 0 0 0 0 -0.6320 5.7355 -3.1947 H 0 0 0 0 0 0 -1.1320 5.9857 -1.5287 H 0 0 0 0 0 0 1.1716 6.3541 -1.9945 H 0 0 0 0 0 0 -0.2881 3.3072 -0.8441 N 0 3 0 0 0 0 0.5657 3.8601 -0.7779 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 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 35 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 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 16 1 0 0 0 12 13 2 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 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 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 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 47 1 0 0 0 25 48 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 27 60 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 29 60 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 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04619211 > 27.9518 > 8.27017e-05 > 1 > ZINC04619211-707 $$$$ ZINC04619225 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.2924 -7.2183 -0.0372 C 0 0 0 0 0 0 -3.5239 -5.9336 0.0804 C 0 0 0 0 0 0 -3.9822 -4.6441 0.2225 C 0 0 0 0 0 0 -2.8429 -3.7707 0.2323 C 0 0 0 0 0 0 -2.6433 -2.3702 0.3125 C 0 0 0 0 0 0 -1.3575 -1.7959 0.3421 C 0 0 0 0 0 0 -0.2250 -2.6431 0.2894 C 0 0 0 0 0 0 -0.3897 -4.0367 0.1978 C 0 0 0 0 0 0 -1.6825 -4.5933 0.1627 C 0 0 0 0 0 0 -2.1264 -5.9093 0.0656 N 0 0 0 0 0 0 -1.2603 -7.0778 -0.0311 C 0 0 0 0 0 0 -1.2714 -7.9040 1.2142 C 0 0 0 0 0 0 -1.4424 -9.2391 1.4559 C 0 0 0 0 0 0 -1.3394 -9.4085 2.8646 C 0 0 0 0 0 0 -1.1125 -8.1635 3.3786 C 0 0 0 0 0 0 -1.0734 -7.2346 2.3853 O 0 0 0 0 0 0 -1.2945 -0.4232 0.4207 O 0 0 0 0 0 0 -0.0112 0.1824 0.5906 C 0 0 0 0 0 0 -0.1795 1.7001 0.6834 C 0 0 0 0 0 0 0.7307 2.4199 1.0738 O 0 0 0 0 0 0 -1.3510 2.2057 0.3169 N 0 0 0 0 0 0 -5.3725 -4.1349 0.3318 C 0 0 0 0 0 0 -5.7544 -3.0781 -0.1654 O 0 0 0 0 0 0 -6.1729 -4.8714 1.1112 N 0 0 0 0 0 0 -7.5633 -4.5328 1.3907 C 0 0 0 0 0 0 -7.6756 -3.2967 2.3156 C 0 0 0 0 0 0 -9.6981 -2.1865 1.3981 C 0 0 0 0 0 0 -11.1406 -1.7438 1.7072 C 0 0 0 0 0 0 -11.1335 -0.9278 2.8696 O 0 0 0 0 0 0 -10.6657 -1.6092 4.0242 C 0 0 0 0 0 0 -9.2066 -2.0423 3.7879 C 0 0 0 0 0 0 -4.2817 -7.7649 0.9064 H 0 0 0 0 0 0 -5.3296 -7.0460 -0.3222 H 0 0 0 0 0 0 -3.8662 -7.8671 -0.8022 H 0 0 0 0 0 0 -3.5032 -1.7197 0.3508 H 0 0 0 0 0 0 0.7811 -2.2505 0.3121 H 0 0 0 0 0 0 0.4824 -4.6705 0.1589 H 0 0 0 0 0 0 -1.5694 -7.6760 -0.8878 H 0 0 0 0 0 0 -0.2405 -6.7616 -0.2464 H 0 0 0 0 0 0 -1.6121 -10.0022 0.7100 H 0 0 0 0 0 0 -1.4116 -10.3263 3.4307 H 0 0 0 0 0 0 -0.9570 -7.7791 4.3767 H 0 0 0 0 0 0 0.6388 -0.0376 -0.2575 H 0 0 0 0 0 0 0.4699 -0.1776 1.5015 H 0 0 0 0 0 0 -2.0600 1.5562 0.0117 H 0 0 0 0 0 0 -1.4902 3.2015 0.3518 H 0 0 0 0 0 0 -5.7696 -5.7089 1.5077 H 0 0 0 0 0 0 -8.0661 -4.3653 0.4369 H 0 0 0 0 0 0 -8.0413 -5.3993 1.8487 H 0 0 0 0 0 0 -7.1971 -3.5449 3.2649 H 0 0 0 0 0 0 -7.1197 -2.4456 1.9174 H 0 0 0 0 0 0 -9.1023 -1.3102 1.1330 H 0 0 0 0 0 0 -9.7050 -2.8323 0.5197 H 0 0 0 0 0 0 -11.7979 -2.6033 1.8506 H 0 0 0 0 0 0 -11.5463 -1.1694 0.8733 H 0 0 0 0 0 0 -11.3046 -2.4660 4.2454 H 0 0 0 0 0 0 -10.7266 -0.9374 4.8814 H 0 0 0 0 0 0 -8.8452 -2.5910 4.6596 H 0 0 0 0 0 0 -8.5767 -1.1550 3.6923 H 0 0 0 0 0 0 -9.0817 -2.8788 2.5642 N 0 3 0 0 0 0 -9.6134 -3.7215 2.7351 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 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 35 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 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 16 1 0 0 0 12 13 2 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 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 20 2 0 0 0 19 21 1 0 0 0 21 45 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 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 60 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 30 31 1 0 0 0 30 56 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 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC04619225 > 11.3919 > 5.72014e-05 > 1 > ZINC04619225-708 $$$$ ZINC04619282 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.6473 0.7691 2.7726 C 0 0 0 0 0 0 -3.5129 1.2322 3.6377 C 0 0 0 0 0 0 -2.1616 1.1926 3.3964 C 0 0 0 0 0 0 -1.4898 1.6985 4.5616 C 0 0 0 0 0 0 -0.1410 1.8680 4.9623 C 0 0 0 0 0 0 0.2039 2.4746 6.1851 C 0 0 0 0 0 0 -0.8238 2.9072 7.0565 C 0 0 0 0 0 0 -2.1720 2.7247 6.7000 C 0 0 0 0 0 0 -2.4994 2.1224 5.4719 C 0 0 0 0 0 0 -3.7247 1.8197 4.8869 N 0 0 0 0 0 0 -5.0213 2.0800 5.4948 C 0 0 0 0 0 0 -5.5400 3.4773 5.1250 C 0 0 0 0 0 0 -6.9039 3.7911 5.7538 C 0 0 0 0 0 0 -7.4060 5.1619 5.3453 C 0 0 0 0 0 0 -6.9968 6.3070 6.0604 C 0 0 0 0 0 0 -7.4595 7.5815 5.6793 C 0 0 0 0 0 0 -8.3318 7.7157 4.5819 C 0 0 0 0 0 0 -8.7411 6.5746 3.8651 C 0 0 0 0 0 0 -8.2785 5.2996 4.2452 C 0 0 0 0 0 0 1.5468 2.6012 6.4532 O 0 0 0 0 0 0 1.9354 3.5101 7.4831 C 0 0 0 0 0 0 3.4600 3.6217 7.4928 C 0 0 0 0 0 0 4.0209 4.6637 7.8063 O 0 0 0 0 0 0 4.1510 2.5416 7.1478 N 0 0 0 0 0 0 -1.4464 0.6650 2.2001 C 0 0 0 0 0 0 -1.7308 -0.4315 1.7272 O 0 0 0 0 0 0 -0.4922 1.4509 1.6386 N 0 0 0 0 0 0 0.3953 0.9307 0.5906 C 0 0 0 0 0 0 0.0119 1.5274 -0.7739 C 0 0 0 0 0 0 -0.8096 3.5580 0.3860 C 0 0 0 0 0 0 -0.4435 2.9182 1.7406 C 0 0 0 0 0 0 -0.3425 3.6174 -2.0384 C 0 0 0 0 0 0 -5.1413 -0.0954 3.2174 H 0 0 0 0 0 0 -5.3933 1.5533 2.6436 H 0 0 0 0 0 0 -4.3078 0.4733 1.7804 H 0 0 0 0 0 0 0.6560 1.5329 4.3183 H 0 0 0 0 0 0 -0.6044 3.3670 8.0093 H 0 0 0 0 0 0 -2.9531 3.0441 7.3733 H 0 0 0 0 0 0 -5.7282 1.3100 5.1849 H 0 0 0 0 0 0 -4.9284 1.9823 6.5772 H 0 0 0 0 0 0 -4.8170 4.2307 5.4409 H 0 0 0 0 0 0 -5.6181 3.5639 4.0409 H 0 0 0 0 0 0 -7.6375 3.0385 5.4610 H 0 0 0 0 0 0 -6.8384 3.7461 6.8419 H 0 0 0 0 0 0 -6.3301 6.2129 6.9055 H 0 0 0 0 0 0 -7.1494 8.4567 6.2320 H 0 0 0 0 0 0 -8.6911 8.6932 4.2937 H 0 0 0 0 0 0 -9.4150 6.6778 3.0268 H 0 0 0 0 0 0 -8.6009 4.4296 3.6916 H 0 0 0 0 0 0 1.5043 4.4984 7.3137 H 0 0 0 0 0 0 1.6110 3.1530 8.4613 H 0 0 0 0 0 0 3.6419 1.7124 6.8844 H 0 0 0 0 0 0 5.1568 2.5802 7.1701 H 0 0 0 0 0 0 0.3836 -0.1607 0.5355 H 0 0 0 0 0 0 1.4243 1.1891 0.8453 H 0 0 0 0 0 0 0.7108 1.1776 -1.5360 H 0 0 0 0 0 0 -0.9761 1.1636 -1.0654 H 0 0 0 0 0 0 -0.6822 4.6406 0.4467 H 0 0 0 0 0 0 -1.8675 3.3811 0.1790 H 0 0 0 0 0 0 0.5606 3.2148 2.0487 H 0 0 0 0 0 0 -1.1115 3.3268 2.4991 H 0 0 0 0 0 0 -1.3647 3.3677 -2.3291 H 0 0 0 0 0 0 -0.2587 4.7049 -2.0024 H 0 0 0 0 0 0 0.3266 3.2639 -2.8248 H 0 0 0 0 0 0 0.0090 3.0137 -0.7308 N 0 3 0 0 0 0 0.9634 3.2894 -0.5395 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 25 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 20 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 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 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 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 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 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 65 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 65 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 32 64 1 0 0 0 32 65 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC04619282 > 40.6324 > 0.000108592 > 1 > ZINC04619282-709 $$$$ ZINC04619443 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.7701 -1.2150 1.8475 C 0 0 0 0 0 0 -2.6153 -0.0623 2.3101 C 0 0 0 0 0 0 -3.1523 0.1892 3.5517 C 0 0 0 0 0 0 -3.9332 1.3904 3.4579 C 0 0 0 0 0 0 -4.7466 2.1401 4.3436 C 0 0 0 0 0 0 -5.3597 3.3476 3.9581 C 0 0 0 0 0 0 -5.1685 3.8271 2.6409 C 0 0 0 0 0 0 -4.3814 3.0973 1.7323 C 0 0 0 0 0 0 -3.7759 1.8912 2.1337 C 0 0 0 0 0 0 -2.9649 0.9863 1.4539 N 0 0 0 0 0 0 -2.5450 1.1212 0.0631 C 0 0 0 0 0 0 -1.0609 1.4321 -0.0399 C 0 0 0 0 0 0 -0.2030 0.5757 -0.7627 C 0 0 0 0 0 0 1.1724 0.8647 -0.8551 C 0 0 0 0 0 0 1.6956 2.0121 -0.2285 C 0 0 0 0 0 0 0.8427 2.8721 0.4895 C 0 0 0 0 0 0 -0.5326 2.5836 0.5828 C 0 0 0 0 0 0 -6.1229 3.9853 4.9087 O 0 0 0 0 0 0 -6.4800 5.3476 4.6712 C 0 0 0 0 0 0 -7.2147 5.8890 5.8979 C 0 0 0 0 0 0 -7.1854 7.0782 6.1863 O 0 0 0 0 0 0 -7.8919 5.0165 6.6348 N 0 0 0 0 0 0 -3.0237 -0.5809 4.8135 C 0 0 0 0 0 0 -3.9060 -0.6507 5.6689 O 0 0 0 0 0 0 -1.8070 -1.0923 5.0308 N 0 0 0 0 0 0 -1.3887 -1.9230 6.1624 C 0 0 1 0 0 0 -2.1165 -2.7295 6.2736 H 0 0 0 0 0 0 -0.0439 -2.5779 5.8144 C 0 0 0 0 0 0 -1.2940 -1.1216 7.4893 C 0 0 0 0 0 0 -3.3019 -1.7353 8.8184 C 0 0 0 0 0 0 -2.5954 0.6219 8.6834 C 0 0 0 0 0 0 -0.7136 -0.9442 1.8403 H 0 0 0 0 0 0 -1.8954 -2.0909 2.4831 H 0 0 0 0 0 0 -2.0388 -1.5271 0.8384 H 0 0 0 0 0 0 -4.9061 1.7829 5.3477 H 0 0 0 0 0 0 -5.6230 4.7457 2.2988 H 0 0 0 0 0 0 -4.2493 3.4724 0.7291 H 0 0 0 0 0 0 -3.1069 1.9184 -0.4226 H 0 0 0 0 0 0 -2.7942 0.2069 -0.4757 H 0 0 0 0 0 0 -0.5942 -0.3036 -1.2539 H 0 0 0 0 0 0 1.8263 0.2107 -1.4142 H 0 0 0 0 0 0 2.7497 2.2375 -0.3068 H 0 0 0 0 0 0 1.2429 3.7577 0.9621 H 0 0 0 0 0 0 -1.1823 3.2507 1.1314 H 0 0 0 0 0 0 -5.5926 5.9553 4.4855 H 0 0 0 0 0 0 -7.1461 5.4331 3.8117 H 0 0 0 0 0 0 -7.8746 4.0479 6.3565 H 0 0 0 0 0 0 -8.4067 5.3502 7.4329 H 0 0 0 0 0 0 -1.1384 -0.9371 4.2871 H 0 0 0 0 0 0 0.7455 -1.8378 5.6732 H 0 0 0 0 0 0 0.2822 -3.2581 6.6028 H 0 0 0 0 0 0 -0.1135 -3.1660 4.8975 H 0 0 0 0 0 0 -0.7797 -1.7054 8.2554 H 0 0 0 0 0 0 -0.6629 -0.2478 7.3143 H 0 0 0 0 0 0 -2.7620 -1.9356 9.7453 H 0 0 0 0 0 0 -4.3138 -1.4197 9.0781 H 0 0 0 0 0 0 -3.3904 -2.6719 8.2665 H 0 0 0 0 0 0 -2.2079 1.3937 8.0160 H 0 0 0 0 0 0 -3.6007 0.9278 8.9781 H 0 0 0 0 0 0 -1.9712 0.5982 9.5782 H 0 0 0 0 0 0 -2.6221 -0.6967 8.0081 N 0 3 0 0 0 0 -3.2029 -0.5772 7.1712 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 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 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 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 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 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 61 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 61 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC04619443 > 26_S_25_29_28_27 > 0.890182 > 5.68176e-05 > 1 > 26_S_25_29_28_27 > 26_S_25_29_28_27 > ZINC04619443-710 $$$$ ZINC04619469 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.8394 2.0931 2.3471 C 0 0 0 0 0 0 2.2761 2.1954 0.9133 C 0 0 0 0 0 0 3.5020 2.5341 0.3883 C 0 0 0 0 0 0 3.3814 2.5391 -1.0425 C 0 0 0 0 0 0 4.2421 2.8349 -2.1289 C 0 0 0 0 0 0 3.8360 2.6864 -3.4688 C 0 0 0 0 0 0 2.5233 2.2369 -3.7447 C 0 0 0 0 0 0 1.6386 1.9540 -2.6888 C 0 0 0 0 0 0 2.0598 2.1090 -1.3542 C 0 0 0 0 0 0 1.4042 1.9130 -0.1421 N 0 0 0 0 0 0 0.0223 1.4694 -0.0025 C 0 0 0 0 0 0 -0.0798 0.0730 0.5204 C 0 0 0 0 0 0 -0.8184 -0.5072 1.5143 C 0 0 0 0 0 0 -0.4683 -1.8859 1.5218 C 0 0 0 0 0 0 0.4581 -2.0455 0.5310 C 0 0 0 0 0 0 0.7099 -0.8590 -0.0855 O 0 0 0 0 0 0 4.7633 3.0015 -4.4351 O 0 0 0 0 0 0 4.5163 2.5483 -5.7667 C 0 0 0 0 0 0 5.7204 2.8996 -6.6409 C 0 0 0 0 0 0 6.0157 2.2286 -7.6212 O 0 0 0 0 0 0 6.4300 3.9677 -6.2965 N 0 0 0 0 0 0 4.7727 2.8625 1.0796 C 0 0 0 0 0 0 5.6007 3.6658 0.6505 O 0 0 0 0 0 0 5.0338 2.1058 2.1511 N 0 0 0 0 0 0 6.1930 2.2091 3.0406 C 0 0 1 0 0 0 6.3004 3.2561 3.3321 H 0 0 0 0 0 0 5.8967 1.4153 4.3214 C 0 0 0 0 0 0 7.5053 1.7197 2.3694 C 0 0 0 0 0 0 8.7929 3.7587 1.7703 C 0 0 0 0 0 0 8.6137 1.9046 0.1561 C 0 0 0 0 0 0 1.8160 1.0526 2.6729 H 0 0 0 0 0 0 2.4994 2.6465 3.0141 H 0 0 0 0 0 0 0.8412 2.5072 2.4894 H 0 0 0 0 0 0 5.2426 3.1835 -1.9330 H 0 0 0 0 0 0 2.1665 2.1101 -4.7565 H 0 0 0 0 0 0 0.6396 1.6133 -2.9132 H 0 0 0 0 0 0 -0.4829 1.5328 -0.9653 H 0 0 0 0 0 0 -0.5061 2.1612 0.6530 H 0 0 0 0 0 0 -1.5301 -0.0039 2.1530 H 0 0 0 0 0 0 -0.8528 -2.6656 2.1640 H 0 0 0 0 0 0 1.0080 -2.8928 0.1463 H 0 0 0 0 0 0 4.3587 1.4684 -5.7867 H 0 0 0 0 0 0 3.6368 3.0358 -6.1891 H 0 0 0 0 0 0 6.1474 4.4785 -5.4748 H 0 0 0 0 0 0 7.2118 4.2378 -6.8701 H 0 0 0 0 0 0 4.3107 1.4402 2.3922 H 0 0 0 0 0 0 5.7630 0.3512 4.1197 H 0 0 0 0 0 0 6.7078 1.5120 5.0448 H 0 0 0 0 0 0 4.9904 1.7754 4.8117 H 0 0 0 0 0 0 8.2984 1.6078 3.1115 H 0 0 0 0 0 0 7.3311 0.7169 1.9738 H 0 0 0 0 0 0 9.7404 3.4175 2.1908 H 0 0 0 0 0 0 9.0142 4.4503 0.9556 H 0 0 0 0 0 0 8.2643 4.3259 2.5375 H 0 0 0 0 0 0 7.9363 1.1599 -0.2655 H 0 0 0 0 0 0 8.8712 2.5958 -0.6482 H 0 0 0 0 0 0 9.5261 1.3969 0.4733 H 0 0 0 0 0 0 7.9746 2.6225 1.2838 N 0 3 0 0 0 0 7.1188 3.0428 0.9060 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 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 34 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 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 16 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 40 1 0 0 0 15 16 1 0 0 0 15 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 2 0 0 0 19 21 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 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 58 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 58 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04619469 > 25_S_24_28_27_26 > -4.31826 > 5.32139e-05 > 1 > 25_S_24_28_27_26 > 25_S_24_28_27_26 > ZINC04619469-711 $$$$ ZINC04627375 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.7574 -0.6556 0.7947 C 0 0 0 0 0 0 5.0084 0.5227 0.1612 C 0 0 0 0 0 0 3.5212 0.2277 -0.0582 C 0 0 0 0 0 0 2.9255 1.3752 -0.6443 O 0 0 0 0 0 0 1.5764 1.1693 -0.8454 N 0 0 0 0 0 0 0.7155 2.0715 -0.3354 C 0 0 0 0 0 0 2.2929 3.0852 0.3694 H 0 0 0 0 0 0 -0.6110 1.8989 -0.5321 N 0 0 0 0 0 0 -1.6813 2.6862 -0.1145 C 0 0 0 0 0 0 -2.9344 2.3439 -0.3972 N 0 0 0 0 0 0 -3.8892 3.2494 0.0972 C 0 0 0 0 0 0 -3.2972 4.2932 0.7672 C 0 0 0 0 0 0 -1.5621 4.1843 0.8027 S 0 0 0 0 0 0 -5.3284 3.0324 -0.1198 C 0 0 0 0 0 0 -5.8029 1.9125 -0.8300 C 0 0 0 0 0 0 -7.1872 1.7576 -1.0057 C 0 0 0 0 0 0 -8.0452 2.7274 -0.4649 C 0 0 0 0 0 0 -7.4892 3.8140 0.2297 C 0 0 0 0 0 0 -6.1531 3.9667 0.4011 N 0 0 0 0 0 0 -8.3953 4.8799 0.8262 C 0 0 0 0 0 0 -7.6302 5.9159 1.4951 N 0 0 0 0 0 0 -8.1676 6.9708 2.1065 C 0 0 0 0 0 0 -9.3789 7.1567 2.1555 O 0 0 0 0 0 0 -7.2088 7.9578 2.7558 C 0 0 0 0 0 0 5.3464 -0.9120 1.7718 H 0 0 0 0 0 0 5.7077 -1.5449 0.1653 H 0 0 0 0 0 0 6.8117 -0.4139 0.9360 H 0 0 0 0 0 0 5.4765 0.7734 -0.7920 H 0 0 0 0 0 0 5.1203 1.4014 0.7976 H 0 0 0 0 0 0 3.0469 -0.0098 0.8969 H 0 0 0 0 0 0 3.4110 -0.6417 -0.7102 H 0 0 0 0 0 0 1.3463 0.3844 -1.4451 H 0 0 0 0 0 0 -0.9728 1.1097 -1.0476 H 0 0 0 0 0 0 -3.8135 5.1174 1.2378 H 0 0 0 0 0 0 -5.1221 1.1804 -1.2364 H 0 0 0 0 0 0 -7.5847 0.9102 -1.5455 H 0 0 0 0 0 0 -9.1162 2.6373 -0.5827 H 0 0 0 0 0 0 -8.9998 5.3242 0.0337 H 0 0 0 0 0 0 -9.0812 4.4142 1.5358 H 0 0 0 0 0 0 -6.6318 5.7709 1.4603 H 0 0 0 0 0 0 -6.6179 7.4667 3.5285 H 0 0 0 0 0 0 -6.5369 8.3855 2.0121 H 0 0 0 0 0 0 -7.7644 8.7733 3.2203 H 0 0 0 0 0 0 1.2764 3.0852 0.3408 N 0 3 0 0 0 0 0.7679 3.8419 0.7756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 8 1 0 0 0 6 44 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 33 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 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04627375 > -61.3583 > 8.43381e-05 > 1 > ZINC04627375-712 $$$$ ZINC04627706 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.3998 -1.5186 0.0714 C 0 0 0 0 0 0 2.5256 -1.8354 -0.9318 C 0 0 0 0 0 0 2.3388 -1.2573 -2.3574 C 0 0 1 0 0 0 3.5459 -1.5927 -3.2323 C 0 0 0 0 0 0 4.6798 -0.6888 -3.3583 C 0 0 0 0 0 0 5.7046 -1.0659 -4.1349 C 0 0 0 0 0 0 5.7125 -2.2920 -4.8129 N 0 0 0 0 0 0 4.6972 -3.1875 -4.7368 C 0 0 0 0 0 0 4.7488 -4.2631 -5.3319 O 0 0 0 0 0 0 3.5601 -2.7751 -3.8961 C 0 0 0 0 0 0 2.3530 -3.6946 -3.7925 C 0 0 0 0 0 0 1.1196 -2.9869 -3.6334 O 0 0 0 0 0 0 1.0463 -1.7652 -3.0487 C 0 0 0 0 0 0 0.0219 -1.0824 -3.0209 O 0 0 0 0 0 0 6.9423 -2.4761 -5.5940 C 0 0 0 0 0 0 7.6859 -1.1939 -5.3069 C 0 0 0 0 0 0 6.9479 -0.3888 -4.4560 C 0 0 0 0 0 0 7.3394 0.8172 -4.0164 N 0 0 0 0 0 0 8.5398 1.2590 -4.4521 C 0 0 0 0 0 0 8.9943 2.5209 -4.0259 C 0 0 0 0 0 0 10.2353 3.0435 -4.4442 C 0 0 0 0 0 0 11.0460 2.2775 -5.3127 C 0 0 0 0 0 0 10.6164 1.0114 -5.7539 C 0 0 0 0 0 0 9.3726 0.5020 -5.3303 C 0 0 0 0 0 0 8.9366 -0.7674 -5.7747 C 0 0 0 0 0 0 10.6429 4.3734 -3.9615 C 0 0 0 0 0 0 11.7637 4.9101 -4.3113 N 0 0 0 0 0 0 11.8032 6.1359 -3.6802 N 0 0 0 0 0 0 12.8631 6.9523 -3.8505 C 0 0 0 0 0 0 14.7061 7.1086 -4.8202 H 0 0 0 0 0 0 12.9171 8.1414 -3.2480 N 0 0 0 0 0 0 2.2108 0.1435 -2.2227 O 0 0 0 0 0 0 1.6233 -1.9472 1.0485 H 0 0 0 0 0 0 1.2787 -0.4437 0.2090 H 0 0 0 0 0 0 0.4403 -1.9249 -0.2499 H 0 0 0 0 0 0 2.6427 -2.9181 -0.9875 H 0 0 0 0 0 0 3.4644 -1.4612 -0.5212 H 0 0 0 0 0 0 4.6994 0.2648 -2.8478 H 0 0 0 0 0 0 2.4938 -4.3793 -2.9559 H 0 0 0 0 0 0 2.2729 -4.3047 -4.6929 H 0 0 0 0 0 0 7.5010 -3.3478 -5.2501 H 0 0 0 0 0 0 6.7214 -2.5803 -6.6573 H 0 0 0 0 0 0 8.3463 3.0745 -3.3638 H 0 0 0 0 0 0 12.0033 2.6490 -5.6519 H 0 0 0 0 0 0 11.2422 0.4332 -6.4189 H 0 0 0 0 0 0 9.5281 -1.3789 -6.4401 H 0 0 0 0 0 0 9.9361 4.8725 -3.2918 H 0 0 0 0 0 0 11.0169 6.3919 -3.0965 H 0 0 0 0 0 0 12.1729 8.4719 -2.6478 H 0 0 0 0 0 0 13.7059 8.7617 -3.3683 H 0 0 0 0 0 0 1.2741 0.3056 -2.2900 H 0 0 0 0 0 0 13.8745 6.5695 -4.6319 N 0 3 0 0 0 0 13.7809 5.6566 -5.0653 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 13 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 21 22 1 0 0 0 21 26 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 25 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 31 1 0 0 0 29 52 2 0 0 0 30 52 1 0 0 0 31 49 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 > ZINC04627706 > 3_R_32_13_4_2 > -6.08827 > 9.21411e-05 > 1 > 3_R_32_13_4_2 > 3_R_32_13_4_2 > ZINC04627706-713 $$$$ ZINC04633604 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0482 3.1647 -0.4395 C 0 0 0 0 0 0 1.1022 3.3387 -1.4699 C 0 0 0 0 0 0 1.3268 2.7744 -2.7421 C 0 0 0 0 0 0 2.5157 2.0500 -2.9918 C 0 0 0 0 0 0 3.4712 1.8964 -1.9631 C 0 0 0 0 0 0 3.2337 2.4355 -0.6801 C 0 0 0 0 0 0 4.1950 2.2121 0.3965 C 0 0 0 0 0 0 6.2023 2.2493 0.8949 H 0 0 0 0 0 0 3.7773 1.8031 1.5942 N 0 0 0 0 0 0 2.7422 1.3708 -4.3403 C 0 0 0 0 0 0 2.1823 0.0189 -4.4834 N 0 0 0 0 0 0 1.9772 -0.5123 -5.8238 C 0 0 0 0 0 0 1.5798 -1.9818 -5.6239 C 0 0 0 0 0 0 1.1546 -2.0832 -4.1536 C 0 0 2 0 0 0 0.0707 -2.0030 -4.0552 H 0 0 0 0 0 0 1.7507 -0.8336 -3.5401 C 0 0 0 0 0 0 1.8600 -0.7103 -2.3192 O 0 0 0 0 0 0 1.6441 -3.2986 -3.5059 N 0 0 2 0 0 0 0.6143 -4.6573 -3.4709 S 0 0 0 0 0 0 1.3159 -5.6965 -2.7073 O 0 0 0 0 0 0 -0.7274 -4.1880 -3.1010 O 0 0 0 0 0 0 0.5731 -5.1841 -5.1681 C 0 0 0 0 0 0 1.6604 -5.6657 -5.8509 C 0 0 0 0 0 0 1.3261 -5.9749 -7.2169 C 0 0 0 0 0 0 2.1009 -6.4845 -8.2702 C 0 0 0 0 0 0 1.5262 -6.6881 -9.5324 C 0 0 0 0 0 0 0.2432 -6.4048 -9.8024 N 0 0 0 0 0 0 -0.5318 -5.9202 -8.8172 C 0 0 0 0 0 0 -0.0331 -5.6872 -7.5266 C 0 0 0 0 0 0 -0.8785 -5.0576 -6.1186 S 0 0 0 0 0 0 0.3922 2.9145 -3.7268 O 0 0 0 0 0 0 1.8544 3.5963 0.5330 H 0 0 0 0 0 0 0.1977 3.8956 -1.2689 H 0 0 0 0 0 0 4.3562 1.3041 -2.1501 H 0 0 0 0 0 0 2.8013 1.5525 1.6943 H 0 0 0 0 0 0 4.3914 1.6447 2.3784 H 0 0 0 0 0 0 2.3415 2.0072 -5.1308 H 0 0 0 0 0 0 3.8142 1.3116 -4.5293 H 0 0 0 0 0 0 1.1730 0.0426 -6.3103 H 0 0 0 0 0 0 2.8745 -0.4179 -6.4372 H 0 0 0 0 0 0 2.4369 -2.6270 -5.8256 H 0 0 0 0 0 0 0.7812 -2.2799 -6.3048 H 0 0 0 0 0 0 1.8856 -3.0754 -2.5401 H 0 0 0 0 0 0 2.6305 -5.8040 -5.4010 H 0 0 0 0 0 0 3.1385 -6.7335 -8.1152 H 0 0 0 0 0 0 2.1135 -7.0836 -10.3486 H 0 0 0 0 0 0 -1.5626 -5.7107 -9.0631 H 0 0 0 0 0 0 -0.3887 3.3872 -3.4781 H 0 0 0 0 0 0 5.4970 2.4132 0.1927 N 0 3 0 0 0 0 5.7900 2.7807 -0.7032 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 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 49 2 0 0 0 8 49 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 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 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 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 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 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04633604 > 14_R_18_16_13_15 > -117.649 > 0.000101387 > 1 > 14_R_18_16_13_15 > 18_R_19_14_43 > 14_R_18_16_13_15 > 18_R_19_14_43 > ZINC04633604-714 $$$$ ZINC04634152 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.2303 1.4771 3.1712 C 0 0 0 0 0 0 2.0457 0.6378 2.3890 C 0 0 0 0 0 0 2.4574 1.0522 1.1083 C 0 0 0 0 0 0 2.0303 2.2954 0.5973 C 0 0 0 0 0 0 1.2095 3.1322 1.3795 C 0 0 0 0 0 0 0.8174 2.7256 2.6706 C 0 0 0 0 0 0 0.0412 3.5311 3.4471 O 0 0 0 0 0 0 3.5313 0.0102 0.1710 S 0 0 0 0 0 0 4.6967 1.1155 -0.6782 C 0 0 0 0 0 0 6.0538 0.4275 -0.9310 C 0 0 1 0 0 0 5.9467 -0.2526 -1.7784 H 0 0 0 0 0 0 7.1553 1.4597 -1.2000 C 0 0 0 0 0 0 7.7600 1.7564 0.1752 C 0 0 0 0 0 0 7.4232 0.5425 1.0663 C 0 0 1 0 0 0 8.3367 -0.0129 1.2873 H 0 0 0 0 0 0 6.8253 -1.7427 0.1200 C 0 0 0 0 0 0 8.0758 -2.0263 -0.7172 C 0 0 0 0 0 0 8.8459 -1.1257 -1.0131 O 0 0 0 0 0 0 8.3084 -3.2740 -1.1042 N 0 0 0 0 0 0 6.7748 0.9763 2.3961 C 0 0 0 0 0 0 6.1724 -0.4529 3.3379 S 0 0 0 0 0 0 4.9640 0.1058 4.5020 C 0 0 0 0 0 0 4.8310 1.4718 4.8330 C 0 0 0 0 0 0 3.8234 1.8838 5.7278 C 0 0 0 0 0 0 2.9555 0.9315 6.2978 C 0 0 0 0 0 0 3.1030 -0.4319 5.9849 C 0 0 0 0 0 0 4.1068 -0.8447 5.0891 C 0 0 0 0 0 0 1.9627 1.3143 7.1468 O 0 0 0 0 0 0 0.9208 1.1629 4.1587 H 0 0 0 0 0 0 2.3559 -0.3179 2.7846 H 0 0 0 0 0 0 2.3176 2.6163 -0.3924 H 0 0 0 0 0 0 0.8880 4.0841 0.9821 H 0 0 0 0 0 0 -0.3273 4.2804 3.0035 H 0 0 0 0 0 0 4.2564 1.4648 -1.6137 H 0 0 0 0 0 0 4.8340 1.9985 -0.0519 H 0 0 0 0 0 0 7.9170 1.0357 -1.8556 H 0 0 0 0 0 0 6.7889 2.3581 -1.6997 H 0 0 0 0 0 0 7.3271 2.6745 0.5760 H 0 0 0 0 0 0 8.8373 1.9197 0.1080 H 0 0 0 0 0 0 6.9686 -2.1919 1.1034 H 0 0 0 0 0 0 5.9731 -2.2550 -0.3290 H 0 0 0 0 0 0 7.7052 -4.0457 -0.8594 H 0 0 0 0 0 0 9.1461 -3.4484 -1.6444 H 0 0 0 0 0 0 7.4834 1.5366 3.0085 H 0 0 0 0 0 0 5.9286 1.6367 2.2010 H 0 0 0 0 0 0 5.4878 2.2190 4.4176 H 0 0 0 0 0 0 3.7212 2.9318 5.9694 H 0 0 0 0 0 0 2.4403 -1.1604 6.4303 H 0 0 0 0 0 0 4.2080 -1.8935 4.8516 H 0 0 0 0 0 0 1.8925 2.2465 7.2892 H 0 0 0 0 0 0 6.4730 -0.3005 0.2921 N 0 3 0 0 0 0 5.6330 -0.3445 0.8580 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 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 51 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 20 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 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 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 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04634152 > 10_R_51_9_12_11 > 14_S_51_20_13_15 > -16.9109 > 0.000124633 > 1 > 10_R_51_9_12_11 > 14_S_51_20_13_15 > 10_R_51_9_12_11 > 14_S_51_20_13_15 > ZINC04634152-715 $$$$ ZINC04636388 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.0857 -0.6646 -1.5365 C 0 0 0 0 0 0 2.7551 0.5086 -0.7326 N 0 0 0 0 0 0 1.4550 0.8898 -0.6373 C 0 0 0 0 0 0 0.4477 -0.1059 -0.5719 C 0 0 0 0 0 0 -0.9151 0.2352 -0.5159 C 0 0 0 0 0 0 -1.2994 1.5848 -0.5247 C 0 0 0 0 0 0 -0.3162 2.5871 -0.5828 C 0 0 0 0 0 0 1.0573 2.2566 -0.6432 C 0 0 0 0 0 0 2.0614 3.4003 -0.6375 C 0 0 1 0 0 0 1.4941 4.3165 -0.8121 H 0 0 0 0 0 0 2.6800 3.4887 0.7477 C 0 0 0 0 0 0 2.3293 4.5626 1.5975 C 0 0 0 0 0 0 2.8112 4.6134 2.9203 C 0 0 0 0 0 0 3.6386 3.5857 3.4106 C 0 0 0 0 0 0 3.9907 2.5099 2.5732 C 0 0 0 0 0 0 3.5136 2.4606 1.2476 C 0 0 0 0 0 0 4.0932 1.1174 0.2023 S 0 0 0 0 0 0 4.5125 -0.0106 1.0432 O 0 0 0 0 0 0 5.0322 1.6713 -0.7886 O 0 0 0 0 0 0 3.0071 3.3035 -1.6994 O 0 0 0 0 0 0 3.7468 4.4857 -1.9559 C 0 0 0 0 0 0 4.5942 4.2046 -3.2044 C 0 0 0 0 0 0 6.9432 3.7129 -2.5758 C 0 0 0 0 0 0 7.9382 2.6037 -2.1941 C 0 0 0 0 0 0 8.0594 1.5592 -3.3129 C 0 0 0 0 0 0 6.6727 0.9901 -3.6686 C 0 0 1 0 0 0 6.2734 0.4564 -2.8050 H 0 0 0 0 0 0 5.7068 2.1455 -4.0324 C 0 0 0 0 0 0 6.7807 -0.0055 -4.8304 C 0 0 0 0 0 0 6.7203 0.4159 -5.9828 O 0 0 0 0 0 0 6.9628 -1.2989 -4.5200 N 0 0 0 0 0 0 7.6264 -2.0552 -5.5200 O 0 0 0 0 0 0 4.1083 -0.6033 -1.9077 H 0 0 0 0 0 0 3.0142 -1.5692 -0.9308 H 0 0 0 0 0 0 2.4281 -0.7668 -2.4011 H 0 0 0 0 0 0 0.7047 -1.1548 -0.5517 H 0 0 0 0 0 0 -1.6658 -0.5409 -0.4626 H 0 0 0 0 0 0 -2.3469 1.8496 -0.4773 H 0 0 0 0 0 0 -0.6325 3.6201 -0.5711 H 0 0 0 0 0 0 1.6683 5.3448 1.2514 H 0 0 0 0 0 0 2.5327 5.4340 3.5680 H 0 0 0 0 0 0 4.0014 3.6211 4.4290 H 0 0 0 0 0 0 4.6336 1.7230 2.9428 H 0 0 0 0 0 0 3.0710 5.3201 -2.1509 H 0 0 0 0 0 0 4.3708 4.7551 -1.1023 H 0 0 0 0 0 0 3.9201 3.8972 -4.0061 H 0 0 0 0 0 0 5.0706 5.1216 -3.5554 H 0 0 0 0 0 0 7.3419 4.2905 -3.4123 H 0 0 0 0 0 0 6.8355 4.4036 -1.7381 H 0 0 0 0 0 0 7.6243 2.1194 -1.2678 H 0 0 0 0 0 0 8.9176 3.0391 -1.9884 H 0 0 0 0 0 0 8.7323 0.7586 -3.0002 H 0 0 0 0 0 0 8.5168 2.0119 -4.1957 H 0 0 0 0 0 0 4.7155 1.7323 -4.2299 H 0 0 0 0 0 0 6.0271 2.6454 -4.9495 H 0 0 0 0 0 0 7.2308 -1.6238 -3.6011 H 0 0 0 0 0 0 7.4828 -2.9592 -5.2812 H 0 0 0 0 0 0 5.6144 3.1535 -2.9431 N 0 3 2 0 0 0 5.2815 2.6256 -2.1300 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 17 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 10 1 0 0 0 9 11 1 0 0 0 9 20 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 17 1 0 0 0 17 18 2 0 0 0 17 19 2 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 46 1 0 0 0 22 47 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 58 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 28 1 0 0 0 26 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04636388 > 9_S_20_11_8_10 > 26_S_29_28_25_27 > 58_R_22_28_23_59 > 47.5 > 6.35005e-05 > 1 > 9_S_20_11_8_10 > 26_S_29_28_25_27 > 58_R_22_28_23_59 > 9_S_20_11_8_10 > 26_S_29_28_25_27 > 58_R_22_28_23_59 > ZINC04636388-716 $$$$ ZINC01494539 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.0149 -5.5976 -2.1345 C 0 0 0 0 0 0 -2.9545 -4.2516 -1.4979 C 0 0 0 0 0 0 -3.5117 -3.7649 -0.3392 C 0 0 0 0 0 0 -3.1011 -2.3920 -0.2514 C 0 0 0 0 0 0 -3.2902 -1.3112 0.6421 C 0 0 0 0 0 0 -2.6999 -0.0495 0.3950 C 0 0 0 0 0 0 -1.9189 0.1534 -0.7677 C 0 0 0 0 0 0 -1.7129 -0.9053 -1.6714 C 0 0 0 0 0 0 -2.3032 -2.1479 -1.3977 C 0 0 0 0 0 0 -2.2221 -3.2979 -2.1530 O 0 0 0 0 0 0 -2.8988 0.9576 1.2662 N 0 0 0 0 0 0 -2.0459 1.7809 2.0030 C 0 0 0 0 0 0 -2.3896 2.7158 2.8317 N 0 0 0 0 0 0 -3.6867 2.9227 3.0242 C 0 0 0 0 0 0 -4.8293 3.0388 3.1521 N 0 0 0 0 0 0 -0.7082 1.5163 1.7861 N 0 0 0 0 0 0 0.4268 2.3290 2.1965 C 0 0 1 0 0 0 0.1507 3.3728 2.0363 H 0 0 0 0 0 0 0.7760 2.0938 3.6849 C 0 0 0 0 0 0 1.5898 3.2340 4.3194 C 0 0 0 0 0 0 2.9728 3.4751 3.6932 C 0 0 0 0 0 0 2.9137 3.8932 2.2130 C 0 0 0 0 0 0 2.7346 2.7429 1.3163 N 0 0 0 0 0 0 1.6120 1.9898 1.2788 C 0 0 0 0 0 0 1.4930 1.0215 0.5193 O 0 0 0 0 0 0 3.8535 2.4448 0.4047 C 0 0 0 0 0 0 3.6269 3.0493 -0.9916 C 0 0 0 0 0 0 2.7309 3.8716 -1.1866 O 0 0 0 0 0 0 4.5430 2.6424 -2.0806 C 0 0 0 0 0 0 4.5757 3.0391 -3.4481 C 0 0 0 0 0 0 5.6210 2.3705 -4.0203 C 0 0 0 0 0 0 6.2455 1.5828 -3.1033 O 0 0 0 0 0 0 5.5785 1.7579 -1.9293 C 0 0 0 0 0 0 -3.4566 -5.5348 -3.1292 H 0 0 0 0 0 0 -2.0159 -6.0222 -2.2355 H 0 0 0 0 0 0 -3.6161 -6.2863 -1.5411 H 0 0 0 0 0 0 -4.1321 -4.2965 0.3663 H 0 0 0 0 0 0 -3.8857 -1.4745 1.5276 H 0 0 0 0 0 0 -1.4775 1.1200 -0.9744 H 0 0 0 0 0 0 -1.1171 -0.7737 -2.5613 H 0 0 0 0 0 0 -3.8822 1.0604 1.4891 H 0 0 0 0 0 0 -0.3876 0.8213 1.1166 H 0 0 0 0 0 0 -0.1429 1.9892 4.2632 H 0 0 0 0 0 0 1.3034 1.1461 3.8055 H 0 0 0 0 0 0 1.7191 3.0185 5.3808 H 0 0 0 0 0 0 1.0052 4.1547 4.2777 H 0 0 0 0 0 0 3.6081 2.5966 3.8172 H 0 0 0 0 0 0 3.4590 4.2728 4.2569 H 0 0 0 0 0 0 3.8342 4.4221 1.9629 H 0 0 0 0 0 0 2.1228 4.6268 2.0459 H 0 0 0 0 0 0 4.7957 2.8219 0.8015 H 0 0 0 0 0 0 3.9817 1.3651 0.3131 H 0 0 0 0 0 0 3.9097 3.7307 -3.9442 H 0 0 0 0 0 0 6.0383 2.3405 -5.0171 H 0 0 0 0 0 0 5.9687 1.1844 -1.1008 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 10 1 0 0 0 2 3 2 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 11 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 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 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 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 26 1 0 0 0 24 25 2 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 33 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 1 0 0 0 33 55 1 0 0 0 M END > ZINC01494539 > 17_S_16_24_19_18 > -23.5527 > 6.32654e-05 > 1 > 17_S_16_24_19_18 > 17_S_16_24_19_18 > ZINC01494539-717 $$$$