70961360 -OEChem-04242405053D 55 58 0 0 0 0 0 0 0999 V2000 5.3297 2.2997 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -0.1917 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 -0.1168 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -0.6014 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 0.3513 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 1.1706 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 -0.2334 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 2.2472 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1126 1.6657 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 -0.8584 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -1.1071 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 0.4914 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -1.4344 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 0.6712 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -1.3196 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.7484 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 -2.0211 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.2009 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -2.1729 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -1.0597 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 1.3064 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.1801 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 1.1870 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -0.0576 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 3.0170 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 -1.5060 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 1.4654 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 2.0147 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 3.2543 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 2.2851 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 1.1581 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9040 -1.9164 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 -0.3369 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2210 -0.8762 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -2.1436 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 -0.7018 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 -1.1853 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 1.4852 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -0.1214 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -2.1318 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -1.9091 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 1.4237 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.0434 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -2.3300 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -0.7826 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.8849 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -3.1648 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 2.2898 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -2.1780 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 3.3899 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 2.3812 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 3.8707 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -1.4258 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 -2.1770 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 -1.9068 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 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 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 70961360 > 0.8 > 2 128 99 113 32 98 48 89 130 58 110 80 40 104 47 69 94 75 125 11 78 121 100 84 52 101 8 27 132 59 30 88 44 76 87 116 14 66 107 50 33 49 79 35 24 39 122 64 29 93 129 3 86 63 102 25 10 19 68 105 70 22 4 42 103 65 21 6 111 62 46 72 23 53 119 31 9 55 77 37 95 73 45 112 85 109 5 120 36 124 28 17 106 81 38 96 118 20 26 114 15 18 133 82 67 83 57 41 91 74 97 43 34 60 12 54 56 117 131 71 51 127 1 16 134 90 115 92 108 61 126 13 7 123 > 32 1 -0.36 12 0.27 13 0.27 14 0.37 15 0.37 16 0.41 17 -0.15 18 0.31 19 -0.15 2 -0.36 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 27 0.1 28 0.1 29 0.1 3 -0.81 30 0.1 31 0.1 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.19 7 0.37 8 -0.2 9 -0.2 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 5 16 cation 3 7 10 11 hydrophobe 6 18 20 21 22 23 24 rings 6 3 4 12 13 14 15 rings 6 5 16 17 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043AC8D000000002 > 120.0201 > 40.631 > 10 15 18114463460777131144 10411042 1 17905326222670822234 10554248 39 17846215518701482284 10595046 47 18412823582374907279 10835480 77 18408319978431938225 11089746 13 17989483022183266513 11315181 36 16917347043964660051 11719270 70 18342735179044871982 12091667 2 18411700976766243315 12107183 9 17619914959201921715 12166972 35 18334017207177373972 12236239 1 18343301478697679327 12403259 415 17968085426716800188 125118 31 18407760335292293364 12616971 3 18342450461457036870 12788726 201 17489310720532278491 13167372 99 18411138017679555464 13533116 47 17023456452858577690 13785724 45 17833547895300167290 13911987 19 17774999060772389037 14251764 18 18410292523982847402 14528608 73 18413389843283864245 14790565 3 18412265059883915261 14931854 50 17988655137737415168 14933364 13 18334860511036132277 15183329 4 17632867420603681868 15419008 145 18116140087862512928 1577012 14 18342457084206650556 18681886 176 18131060545848925250 20281389 69 18411701010614311297 20511986 3 18343010116685121677 21033648 29 17168129157595969534 21033650 10 14548746058769547715 21150785 3 17989199348963905517 21267235 1 18410581665386731542 21298829 104 18336828705665092476 21315763 28 18410572894620349567 23559900 14 17560791143953778475 23569914 2 17612822237399453741 249057 25 17703801288605242136 255183 451 17912087149660987510 2838139 119 18411697682072542941 29717793 49 17989491810134669462 300161 21 18272929423253152271 3004659 81 18410573972857438624 328310 630 18412834581755056089 335352 9 18409732864233149894 34797466 226 17703519877451705869 350125 39 18409165476892585884 4073 2 17895482517365841907 4325135 7 18342173363225963639 4340502 62 16805318907901120802 5104073 3 18113615707310804635 542803 24 18260547814407435539 54446538 1 18342740706619568752 57724786 102 17386576889582124956 59755656 215 18337394846704802958 59755656 520 17676205779730839675 6328613 192 18343582949722469961 > 508.39 20.25 2.47 0.88 3.08 1.18 -0.08 7.22 0.1 -1.95 -0.07 0.89 -0.06 0.21 > 1089.916 > 283 > 2 5 10 $$$$