51743390 -OEChem-05132416533D 72 73 0 1 0 0 0 0 0999 V2000 -0.3073 -0.6870 1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 1.2032 -2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.7739 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -0.6940 -0.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 2.2479 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.7678 0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9389 -1.3377 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 0.0469 -1.0898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0142 -1.0122 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -3.2974 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 0.1471 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -1.0769 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.6705 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 0.4691 3.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.4404 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -3.8131 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -1.6294 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -0.0066 -2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -0.3613 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 1.9309 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -2.2786 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 3.6018 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 -1.9695 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -1.0109 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 -1.9771 -2.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 3.6674 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 0.0208 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 3.1140 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -2.6642 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 1.3314 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 2.0117 -2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 3.2475 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -1.4846 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.5606 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 -1.9373 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 0.2283 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -3.7972 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -3.5867 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.7763 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 0.3955 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -1.2688 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -2.0131 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 0.2417 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -0.1596 3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -3.3570 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -4.8941 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 -3.6487 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 0.3802 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 1.8864 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 2.1821 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 2.1391 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 2.5883 3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 4.0477 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 4.1658 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -3.0293 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.7608 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -1.0922 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -2.6074 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -2.5534 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 4.7121 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 3.1072 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -0.7998 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 2.0622 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 3.6599 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -3.5926 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -2.9041 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -2.0332 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 1.7306 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 3.0216 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 4.2956 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 2.8539 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 2.6880 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743390 > 1.2 > 1 25 22 46 24 48 47 43 41 58 51 39 18 55 37 26 6 14 3 31 29 13 53 45 2 59 12 32 28 30 38 34 27 7 44 19 20 16 5 9 50 49 23 33 40 42 52 11 56 4 8 54 36 10 35 21 57 17 15 > 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 > 15 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9E00000001 > 60.239 > 50.751 > 10439779 11 17690871976740383393 10906281 52 18340765928091412804 11578080 2 17749398082679602996 12160290 23 17403752051576803420 12549972 3 17894903018913718392 12608794 3 18271807852636297681 12633257 1 18193023489662932443 12714826 92 17604165739097487159 12788726 201 17831277425500165362 13149001 5 18187352208238159380 133893 2 18201153347284156444 15775530 1 18187926247918406284 17974551 9 18121535506856165019 17980427 23 17846499206050508362 20600515 1 18118131273228361804 23419403 2 18333737922211666372 23559900 14 18195779961298146846 244849 19 18114173151020978936 3493558 16 16555894643326539529 9981440 41 17691088919342788629 > 630.97 8.95 4.62 3.83 2.98 2.04 0.5 1.48 3.58 4.8 1.8 -6.72 1.09 1.76 > 1288.214 > 364.8 > 2 5 10 $$$$