57345673 -OEChem-03292406233D 60 64 0 1 0 0 0 0 0999 V2000 6.4924 1.7191 -0.1478 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 1.6262 -2.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 2.7495 -0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 2.0661 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.2582 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 0.4858 -1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -0.8076 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -0.0474 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3288 -1.4796 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5614 0.7505 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -1.5446 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -0.4829 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.1591 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 0.1374 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.6853 2.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 1.1835 0.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7562 -0.1830 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -2.4660 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.6010 -1.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7687 1.6273 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 -0.5133 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 -2.7965 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 0.1290 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 0.7063 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.8202 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 -0.7331 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 0.4392 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 -1.0176 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9698 -0.4353 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 0.8381 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 0.2150 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -2.2021 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.2747 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 1.5063 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -2.3621 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -1.7162 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -0.2622 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -1.3602 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -0.7434 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 0.5147 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 0.4521 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 0.9610 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 1.5666 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 2.0664 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.8336 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -3.2356 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -0.2091 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 2.6622 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 1.5253 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -3.8138 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -2.0889 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 0.1203 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 1.9714 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 -1.1775 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.8952 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 -1.6924 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9025 -0.6644 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 1.5395 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 0.0231 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 0.4617 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 57345673 > 1.2 > 1 117 47 111 132 129 83 136 40 37 24 87 143 28 123 119 44 89 71 139 137 64 130 75 98 17 66 109 140 127 53 77 118 105 29 76 50 57 65 135 131 43 6 120 107 72 142 144 80 68 62 114 90 74 49 134 41 113 23 96 84 32 70 106 101 91 51 141 78 7 115 92 103 18 31 4 52 133 82 54 124 34 73 128 56 16 79 122 85 3 121 39 19 110 8 102 61 42 30 95 45 138 36 108 94 2 97 48 63 33 20 126 21 99 22 58 145 46 104 38 100 93 86 69 125 35 116 112 81 59 11 88 25 9 5 15 14 55 13 60 67 10 27 26 12 > 40 1 1.33 10 0.37 11 0.37 12 0.09 13 -0.03 14 0.27 17 -0.15 18 -0.15 19 0.42 2 -0.68 20 0.14 21 0.2 22 -0.15 23 -0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.11 31 0.1 32 0.1 4 -0.65 45 0.15 46 0.15 5 -0.81 50 0.15 51 0.15 52 0.42 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.76 7 -0.06 8 -0.19 9 -0.19 > 7.4 > 11 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 16 19 20 23 24 rings 6 13 17 18 21 22 25 rings 6 23 24 26 27 28 29 rings 6 5 7 8 9 10 11 rings > 30 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 036B068900000001 > 95.2939 > 55.919 > 10 15 17385728027866152084 10299344 5 18060421300863375951 10391435 84 17894916274005889379 10595046 47 18271527502846079315 10638233 991 18202565072621576872 10883706 142 18409164424862910298 11007060 377 18040722450671919491 11089746 13 11242260662621528759 11101153 10 18410578375094207845 11315181 36 18272371967644135889 11719270 70 13695587741441113216 12166972 35 18412547596208613337 12236239 1 18271808982545057631 12516196 113 17967535649412400613 12616971 3 16056583362532932289 13692114 37 16008753528450587442 13782708 43 18265050232776978947 13835254 42 18263364703274815892 14251764 18 17988923375086056531 14444916 359 13758362185198219541 14461889 52 17822017531459508050 14849402 71 18272374208710535033 14856354 85 17489586784393605991 15131766 46 12253911471194410790 15183329 4 15410894050492633697 1577012 14 18130508557121301137 18335252 98 18410014368715624643 18608769 82 18338799017812006067 20105231 36 15410900673637939071 20157964 124 18409731755862360534 21033648 29 17531245015768100709 21150785 3 18272651263859254007 21521721 280 18411143523643181899 21781051 124 15051730949475487717 22224240 67 17530965803943691010 23081809 10 18060136496870207987 23424782 7 18336267929006742555 23516275 137 17702689669481808087 23522609 53 17845395300465974129 23559900 14 15502386647192930581 24771293 8 18040721380819348740 24771750 20 17899147288627513708 34797466 226 18201445761595187918 4072396 5 13479136787475867842 4073 2 18261680366934400570 4093350 32 17489311871736591748 4149490 64 18408603652622302762 4258327 124 18115601481350786444 4340502 62 16226048881708138698 445580 167 18341609339240399125 5109719 28 17676497176287699780 5265222 85 16773510074910955279 5372103 7 15337976742685888256 5758199 1 18412549812395595435 9831232 110 12319735878068916100 > 593.67 24.04 2.23 1.43 10.06 0.23 0.18 -5.88 -2.52 -4.31 -0.12 0.63 -0.45 -0.5 > 1278.876 > 331.7 > 2 5 10 $$$$