53978735 -OEChem-06191323213D 73 75 0 1 0 0 0 0 0999 V2000 -9.1410 0.5821 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 2.4138 1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -0.2811 0.6445 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -0.6545 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4230 -0.0488 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7802 -0.1506 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -0.4888 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -1.4253 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -0.1505 0.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7596 -0.7297 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 1.0102 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -2.5946 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -2.1815 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.0880 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -0.9784 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -0.0584 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 0.3553 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 0.3293 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -0.6566 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2380 0.6896 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.0142 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 1.4822 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 2.1241 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7338 -0.2929 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -0.5998 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 2.2984 0.0478 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6093 0.1875 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6983 1.6549 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -1.7623 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -1.7484 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 1.0345 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.6473 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 0.9339 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -1.5641 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 0.0411 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -1.8086 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -1.0457 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 0.8861 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 1.8478 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 1.3072 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.8879 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -3.0384 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -3.3905 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -2.4224 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -2.8192 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.6111 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -1.0784 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -0.9173 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 -0.6131 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -2.0317 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.9790 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 -0.3210 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 1.3601 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 1.0100 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8721 -0.6671 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.7057 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 1.5610 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 1.9832 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9936 2.8362 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3535 2.3919 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7075 2.2702 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6824 -1.3235 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -0.2261 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7861 -0.1066 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 3.3140 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2589 0.1283 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -0.2459 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0317 0.8210 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 2.1991 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2126 1.7208 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 -2.1855 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -2.3186 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 2.8378 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END > 53978735 > 1 > 1 10 67 2 106 60 81 98 77 70 76 105 75 92 56 100 99 94 61 57 52 68 7 29 96 54 44 73 24 95 28 20 49 42 35 9 58 45 72 3 82 18 40 80 51 17 16 84 101 38 63 4 37 93 8 83 64 41 31 89 59 78 14 26 6 46 90 21 39 47 62 33 103 22 50 85 27 91 69 25 102 11 23 88 97 71 53 19 55 15 48 13 104 87 36 5 65 79 32 30 86 34 43 66 12 74 > 20 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.14 22 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 5 0.14 51 0.15 56 0.15 68 0.4 71 0.15 72 0.15 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 23 24 hydrophobe 4 9 14 17 18 hydrophobe 5 3 4 5 6 7 rings 6 21 22 25 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 5 > 0 > 0 > 2 > 0 > 1 > 1 > 0337A66F00000001 > 88.0863 > 50.949 > 10 15 16370448873012134941 10076449 9 14477242670036083019 11135609 127 17060046104314495328 11456790 92 18260543420841047784 12236239 1 17989207053676538918 12838862 33 16950553394872441423 13383668 254 18059873778875270035 13533116 47 18114458969170111778 13540713 4 16227994913952085391 13617811 41 15123793985590329056 13673619 4 12391795653776111819 13685833 64 9799693696953626206 14028597 1 14634858726671550645 14251764 18 14692573200019772303 14251764 46 18409167701606497990 15131766 46 17984132932290736348 15183329 4 16486981717263549736 15301273 46 17676490544483017891 15439362 3 17912917568001147352 15840311 113 18411983567759426260 15849732 13 16559028290357575133 15979999 66 17132109161203028617 16120349 18 18272646857222990284 18335252 114 18272647952482075924 18335252 98 11024110941373219748 19301679 30 12468901080169525930 20157964 124 18343868806008901806 20554085 129 17603862312568813928 21033648 29 18187918543512266496 21150785 3 17346880044489400557 21267235 1 11095884869616416523 21403212 168 18040432196576288090 21521721 280 18335702728443030939 22224240 67 17894631457043390539 23576562 1 16844431899761581917 246663 6 11887954358942351581 249057 3 16271921640737726845 33532 11 8935004762947685132 335352 9 16298395668942791623 3633792 109 18340210699967131706 395649 100 18188769574398128995 4093350 32 18187642462260457018 5758199 1 18187083949435052107 59682541 35 17822015315804664609 67123 10 18342457050384982359 > 585.07 27.58 2.04 1.4 26.63 0.16 -0.1 14.16 1.86 -2.69 -0.53 0.7 -0.1 1.4 > 1198.86 > 338.2 > 2 5 10 $$$$