53465409 -OEChem-04252400033D 57 59 0 1 0 0 0 0 0999 V2000 -2.1791 1.2889 0.9482 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 2.3310 1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 0.7235 1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -0.8529 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 1.8632 -0.4576 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8115 -0.0476 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -1.1418 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 1.2781 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 0.1483 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.0526 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.0953 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 -1.8665 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -1.3067 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -2.2145 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 2.6854 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -1.4431 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -0.0248 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.2231 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -1.0950 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -2.0027 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 2.4449 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 4.1502 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 2.3674 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 0.1537 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -2.2429 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.8661 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -2.0643 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -0.5963 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 0.1899 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -1.7171 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -1.7488 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 1.8923 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 1.8394 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 0.6829 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 -0.0925 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.5895 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4478 2.0120 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -2.8016 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -2.6059 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 2.3725 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -1.0412 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -2.6505 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -0.6651 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -2.2819 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 2.9196 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 1.3837 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 2.8660 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 4.7492 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 4.3068 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 4.5688 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.5575 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 2.7008 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 3.1868 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 1.0743 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -3.1841 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 -0.7271 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 -2.8581 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 53465409 > 1 > 1 5 52 84 127 57 107 101 30 67 106 111 44 133 60 118 78 125 20 74 32 58 40 134 3 69 136 100 124 65 90 59 122 104 87 138 41 6 62 119 79 117 110 66 35 86 114 141 92 109 95 137 49 82 93 26 126 23 112 96 102 37 47 68 28 51 81 97 98 36 2 22 99 103 88 64 71 73 16 61 72 56 131 4 139 105 63 19 140 33 123 10 121 27 25 34 135 70 94 31 43 17 108 132 80 21 76 77 7 48 12 42 113 15 8 115 116 120 13 129 128 45 53 89 130 50 14 38 9 75 24 54 55 29 83 18 39 11 85 91 46 > 28 1 1.45 11 0.41 12 -0.14 13 -0.15 14 -0.15 15 0.36 17 -0.01 19 -0.15 2 -0.65 20 -0.15 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.65 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 3 15 21 22 hydrophobe 6 12 13 14 16 19 20 rings 6 17 18 24 25 26 27 rings 6 4 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD14100000001 > 61.8664 > 35.54 > 10006869 2 18192136119053912943 10498660 4 18335413518251000724 10670039 82 18334869303472322380 10871710 139 18335705983859137257 1100329 8 18192432093951283283 11578080 2 17678720264265409037 11595378 159 17894905184078116170 11646440 116 18334868250287644675 12156800 1 15794779747769722933 12788726 201 18259978258704752984 13402501 40 18340764936001647696 14081887 123 18265610987911876132 14394314 77 18337681917681788308 14787075 74 18260267464485426574 14840074 17 18335428975405996660 15001296 14 17898012580285812188 15575132 122 18260545602077272261 15961568 22 18411140255800589828 17980427 23 17988933275571249453 18336668 15 18114464547541098325 21344244 246 17763452212537141559 21623110 236 18413112766095650272 21857420 4 15688381352138522886 221357 26 18272936020961222446 23352939 185 18342739628498388203 23402539 116 18413668023947585607 23419403 2 17986081142203251977 23557571 272 18130794433938648735 23559900 14 18200584929821822745 392239 28 18263646178060907464 463206 1 18263367060730981373 469060 322 17676207957167871828 497634 4 17988369182354609194 57527585 21 17345461592622187365 9925002 15 17342643797701955391 > 537.8 11.39 3.77 1.33 11.1 3.18 0.09 -2.37 -0.33 -1.45 -0.4 -0.09 0.34 -0.28 > 1118.017 > 308.3 > 2 5 10 $$$$