50746439 -OEChem-04182422183D 57 60 0 1 0 0 0 0 0999 V2000 0.9519 -0.1774 -1.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 0.0176 -2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -4.6430 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 1.6671 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 1.2915 1.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.5257 -0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -2.2893 0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 1.8647 -1.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4962 2.0790 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 2.5826 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 0.6064 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 0.6838 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 2.3778 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 0.4408 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 3.2448 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 3.6839 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -0.7208 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 3.2728 2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 4.5682 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -2.0292 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 4.3638 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 -0.4851 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -0.4510 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -3.1019 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 -1.5578 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 -2.8662 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -0.4633 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -1.4014 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -1.4261 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 -2.3642 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -3.5328 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -2.3766 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -3.3845 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 2.7311 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 1.1779 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 2.2758 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 4.1714 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 3.3968 -4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 3.0590 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 3.9244 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 3.1191 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 1.1781 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 5.4167 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 5.0497 3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.5287 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -4.1426 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.3743 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -1.4782 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -3.7004 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 0.2713 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 -1.4592 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 -1.4361 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -3.1059 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -3.1268 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -4.3459 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -2.6559 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -3.0574 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 31 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 50746439 > 1 > 1 34 36 51 53 42 11 9 30 35 46 26 49 52 40 47 18 33 22 39 54 7 14 16 44 50 32 10 8 27 3 38 37 25 21 19 28 6 13 41 23 4 43 29 55 20 2 48 45 24 31 17 5 12 15 > 46 1 -0.57 10 0.12 11 0.63 12 0.57 13 0.18 14 0.36 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 -0.15 33 0.06 4 -0.48 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.55 8 0.36 > 8 > 11 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 10 13 16 18 19 21 rings 6 17 20 22 24 25 26 rings 6 23 27 28 29 30 32 rings 6 4 5 10 11 13 14 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306544700000001 > 115.3206 > 55.851 > 10675989 125 16101325449868327052 10794284 68 17629795381470250440 11421498 54 18122938517948099317 11578080 2 14039764486355607592 11582403 64 15833684046983875384 12156800 1 16468178719677402623 12786520 15 17912682092414053915 12788726 201 18270416996729883590 13103583 49 18059871531974558971 13135754 10 17768552502889984406 13402501 40 18260267443116689315 13583140 156 18200870807641080293 150020 26 17971776594494214139 15297060 5 17182804583947009605 15324884 4 17898823959325728917 19315092 285 17844246444549647531 20775530 9 18260550000467038539 21133410 38 17336470109006768935 21756936 100 16259821807237994137 23559900 14 18114740555736331109 392239 28 18341608175494458570 469060 322 17824846467566779202 484985 159 17905046950046236570 50150288 127 17198543641889744554 57527358 35 14186746380713843128 581034 39 17038672933198236896 > 641.59 8.15 6.48 2.51 3.96 2.07 1.52 -10.53 -2.36 -2.52 -2.82 1.01 3.57 1.34 > 1397.893 > 344.7 > 2 5 10 $$$$