67694188 -OEChem-05042408373D 46 49 0 1 0 0 0 0 0999 V2000 4.5869 -4.2369 -2.1294 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 -2.0631 0.5654 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 0.1092 2.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 2.6290 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 1.2554 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 0.5079 1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -3.7955 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.7344 0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -1.5704 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -0.2416 0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3613 0.7269 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 3.1353 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.2294 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 1.1545 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.3382 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 0.9087 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.4915 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -0.4024 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -0.8168 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 2.3895 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 0.5386 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 2.1682 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.8588 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.0080 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -2.6250 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -1.4708 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.1132 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -2.7727 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -3.0924 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 0.0735 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2590 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 1.5890 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 3.4809 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 3.7155 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 1.9276 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 0.7679 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 4.4052 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.9936 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -1.7341 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 2.9386 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -0.3654 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 3.7808 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.4658 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -1.2186 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -2.3690 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -4.0993 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 18 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 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 M END > 67694188 > 1.2 > 1 103 138 39 119 29 125 65 89 128 139 26 62 94 49 126 31 146 80 43 106 132 70 13 147 153 15 6 143 92 16 140 95 155 34 160 59 72 122 98 154 96 142 38 50 129 12 5 57 22 120 113 76 61 131 9 117 118 161 111 108 97 64 32 35 149 73 90 24 105 84 3 162 88 133 85 60 110 121 130 71 8 136 17 148 51 33 109 47 42 86 151 23 100 19 40 107 144 58 77 150 46 99 157 93 28 2 91 159 75 27 69 156 104 74 145 152 134 44 20 141 10 124 87 158 41 30 36 45 54 127 21 68 135 67 112 114 78 18 25 163 116 79 123 53 48 4 52 102 101 55 56 14 115 63 7 11 83 164 137 37 66 82 81 > 37 1 -0.08 10 0.36 11 0.14 12 0.3 13 -0.14 14 0.58 15 0.28 16 0.54 17 0.09 18 0.65 19 0.08 2 -0.28 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.77 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.66 9 -0.73 > 7.2 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 5 2 9 10 18 25 rings 6 13 20 21 22 23 24 rings 6 17 19 26 27 28 29 rings 6 3 8 14 16 17 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EE6C00000001 > 73.241 > 45.705 > 10498660 4 7997385283623129092 10864689 126 18048313345621787391 10928967 22 18042123154785498962 117089 54 18198353853130720030 11796584 16 17970054561547802804 11991303 11 17025141935897758517 12047536 79 17775568620095521001 12107183 9 18339936948323217185 12422481 6 18202568376121145887 12623949 98 18408888468212267477 12633257 1 16200136703897972700 13150687 139 17388559361140890772 13383661 66 17771358465682609054 13533116 47 18409171038812210065 13561361 72 18410572851381260551 1361 87 18267868276694019526 13785724 45 18340779138978662045 13965767 371 12103557551242153672 14251740 57 18410013230121717974 14251764 30 18339365154066392066 14739800 52 10951776231428913261 14950920 106 17989494000351842611 15001296 14 17822292456927706979 150020 26 17845089563435311966 15274700 259 16953074442344412861 15475509 35 18266462186380149265 1813 80 17240759636094932157 18608769 82 18411982464396046302 1979834 28 17775570814322168631 20715895 44 9511469896201744164 20775530 9 18267858398596084710 21315759 227 18190729839756408766 22889206 1 17699837725023183233 25222932 49 18268146633745746716 3117164 225 18342743988307548593 345986 75 17775289347935834297 3862424 121 15720259304332210355 3886686 26 17983869878211980193 44062 13 17823407219926387429 44317340 157 8502387645892924405 4435113 14 18114760337960772331 50009960 94 18043503149353325658 50080093 196 17834654360279587054 5104073 3 18271803480159942537 56633871 153 18202276966531788279 613672 6 18124290754431253572 7970288 3 18118961387185538466 86090 222 17603870052442740475 8863177 126 18410573963893158958 9555976 147 17346612872128943235 9980921 177 17844548625816517185 > 573.28 16.34 5.28 1.76 19.01 2.31 0.18 16.46 3.7 -3.28 -1.2 -2.38 0.5 2.72 > 1210.224 > 325.7 > 2 5 10 $$$$