60465846 -OEChem-04252411263D 52 53 0 1 0 0 0 0 0999 V2000 -1.1940 -1.9896 0.8110 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -1.3695 1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -3.3151 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -2.2142 -0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.9672 -0.7957 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3830 0.1079 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -0.9053 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -0.8013 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 0.8028 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 1.7160 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 0.4598 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -1.4165 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.3139 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -0.5624 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 2.2821 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -2.4270 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -1.0795 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.2685 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 1.5326 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 1.6681 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 3.1848 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -0.8601 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 0.5394 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 2.7466 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -0.7246 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 3.0098 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -0.6212 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 0.1066 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 1.1809 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 2.5395 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 0.8803 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -2.4752 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 2.3759 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -0.9723 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 2.8495 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 1.4622 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -3.2956 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -2.7422 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -1.6273 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 0.9641 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 2.6367 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 4.0364 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4605 3.5735 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -1.8726 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 0.6263 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 3.6898 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 2.6632 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8488 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -1.6028 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 3.6602 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 3.4803 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 2.9336 0.8065 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 7 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 60465846 > 1.2 > 1 50 40 130 47 29 133 69 43 95 146 112 132 103 18 116 68 37 21 61 110 55 122 136 92 113 123 138 128 85 46 34 108 74 9 23 76 41 71 17 24 67 12 111 90 84 27 20 141 25 126 129 134 75 77 145 70 22 79 105 66 97 143 6 120 8 124 42 89 54 101 44 7 135 62 114 118 78 80 115 102 87 4 100 51 13 81 3 39 125 5 36 2 38 99 140 93 144 82 14 30 15 83 117 98 64 16 56 88 19 60 109 137 72 91 119 107 142 45 139 58 26 35 96 131 65 53 49 104 59 33 86 63 32 31 52 94 11 48 28 127 10 57 121 73 106 > 32 1 1.45 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.36 17 0.57 18 0.12 19 -0.14 2 -0.65 20 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 0.14 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 40 0.37 44 0.15 45 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.01 8 0.42 9 -0.14 > 8 > 7 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 18 19 20 22 23 25 rings 6 7 9 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039AA2B600000001 > 60.1749 > 35.54 > 10006869 2 18117265969919163877 11135609 127 17829032231979548365 11370993 144 18261392291183409438 12107183 9 18341047420570349818 12633257 1 16733548355133394710 12778500 126 17749666290976855920 13103583 49 14707220919794696873 13402501 40 18411420600584209992 13673619 4 8070024462928923199 13911987 19 16988852699759783435 14251764 30 9583226245971784733 14251764 38 18200606782361989664 14739800 52 18042399132763207177 14767858 380 17060050416165994597 15238133 3 18113629992788405020 15537594 2 11891340880304367632 17492 54 16917062240319580239 20157964 124 18201442428336731430 20511986 3 18271517684983409536 20715895 44 18412829053620151000 21033648 29 17895203173183000407 21585482 111 18338516456541580308 21859007 373 17823695270271006261 22950370 63 7925916967361092438 23559900 14 18199479774496574350 2748736 6 18272087163092520001 2838139 119 18411697665066766629 2916195 48 18408608063204711291 312425 54 17385721417932342802 3472631 163 18336827499063183103 351380 180 18411987970274555258 4073 2 18042691779319262930 465052 167 11314313840878831232 54039377 194 11314296245142294008 56633871 153 8646183954296527369 6371380 46 18263654987387712246 8217 86 10231754487390037997 8863177 126 8574129649665257093 9981440 41 18337120041812823043 > 511.35 18.45 3.63 1.27 0.28 0.8 -0.18 18.8 -0.37 -1.83 -0.42 -1.03 -0.51 2.01 > 1048.826 > 295.9 > 2 5 10 $$$$