70168479 -OEChem-05112422423D 71 74 0 1 0 0 0 0 0999 V2000 5.5313 -0.2793 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 1.0440 -1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.8244 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -1.3382 1.5675 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3489 2.0638 -1.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 -0.0009 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 1.8051 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 1.7294 0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 0.6237 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -0.2602 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 1.3941 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 1.7113 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 0.2862 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -2.3947 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 1.4983 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.6362 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 2.0742 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 1.5602 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.8698 2.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6202 0.5733 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -0.5187 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -3.2250 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.0746 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.1278 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 1.9709 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6761 1.6491 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0184 -0.0017 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 1.2297 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 2.0728 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -4.3581 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -2.8605 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 1.7021 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -5.1267 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -3.6290 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -4.7622 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9319 1.4831 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4248 1.4908 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -0.6784 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 0.3824 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.4013 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -1.9803 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -3.0382 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 2.7775 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 1.8929 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -1.0664 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.3562 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -2.5797 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 1.0475 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 -0.9921 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5937 -1.2985 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 0.2439 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 0.7551 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 2.2789 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7109 2.1518 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4116 2.4190 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 1.2243 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.7849 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 -0.7550 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4116 -0.4758 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 0.9232 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 2.4455 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -4.6627 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -1.9784 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -6.0105 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -3.3446 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 -5.3607 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 2.1576 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2618 2.1343 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6773 2.3973 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2154 1.2669 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3027 0.6565 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 36 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 32 1 0 0 0 0 7 36 1 0 0 0 0 7 67 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 70168479 > 1.2 > 1 57 39 86 72 56 107 80 15 101 85 104 96 63 103 41 60 5 49 6 102 105 69 22 95 106 23 108 65 87 3 91 81 97 75 52 28 35 53 58 8 88 99 24 19 11 68 9 27 66 47 82 51 70 89 43 34 94 31 48 78 54 20 67 61 12 2 36 73 46 37 42 74 79 62 44 93 26 16 33 100 4 32 40 92 10 83 21 38 18 98 29 13 7 76 55 71 17 84 59 30 77 64 50 90 14 45 25 > 49 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.41 15 0.05 16 0.01 17 -0.11 18 -0.15 19 0.27 2 -0.57 21 0.3 22 -0.14 23 0.62 24 -0.15 25 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 0.69 37 0.3 4 -0.81 40 0.15 43 0.15 44 0.15 5 -0.57 51 0.37 52 0.15 53 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 7 -0.55 8 -0.73 9 -0.33 > 12 > 12 1 1 acceptor 1 2 acceptor 1 4 cation 1 6 donor 1 7 donor 1 8 donor 3 20 26 27 hydrophobe 3 3 5 12 cation 5 3 5 9 11 12 rings 6 15 24 25 28 29 32 rings 6 22 30 31 33 34 35 rings 6 3 12 13 16 17 18 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042EAF9F00000001 > 93.3502 > 61.059 > 10050765 1 18195245749055786212 10674148 151 17346872347691864761 11421498 54 18057603171273882985 11578080 2 18056471983808657464 11991303 11 18334017224488871959 12522641 33 18341333293054858237 12788726 201 18051133897425454734 13150687 139 18411705344173094095 13692114 37 18201147828404194247 14415361 349 18410297995966940382 15131766 46 14709781777229189270 15264996 74 18272367619977507862 15276724 80 17979082905194910937 15297060 5 18131630080942110387 15629462 23 17900263301873211579 15849732 13 17749113275024541548 18365409 1 18341890823113363479 18681886 176 18334853922583408529 21344244 181 18201729392656491887 249057 3 18335422378795452012 335352 9 17822016397925952796 38695281 34 18337669703305448981 4017518 198 18341901758058388182 57527452 28 18409451363080628701 6669772 16 18338803295167078654 6691757 9 18202012022683388970 > 719.82 22.97 5.05 1.73 29.07 9.96 -0.5 -16.29 4.88 -8.95 1.42 -0.7 0.71 -1.76 > 1542.006 > 400.8 > 2 5 10 $$$$