57390897 -OEChem-03282406043D 56 56 0 1 0 0 0 0 0999 V2000 -6.2603 -1.5582 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -1.3046 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 -1.0466 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 0.0174 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -0.0130 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.3136 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 1.2007 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -2.0939 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -2.1960 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.0948 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 2.5439 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.5670 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 0.5110 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 1.3661 -0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6545 1.2499 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 0.9563 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.3861 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 2.8132 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -0.5407 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -1.1639 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 -1.2982 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 -0.8429 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.6940 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -1.9805 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 0.1251 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -0.3564 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 1.8122 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 1.9569 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -2.9376 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -1.4585 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -2.5201 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -3.1098 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -2.5053 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -1.6765 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -0.7177 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.7997 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.6101 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 3.3253 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 1.1591 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 0.7420 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 1.8633 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 1.3862 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 1.4169 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -0.0611 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -0.4032 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 -1.4219 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 2.9185 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 3.1224 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 3.5098 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.1172 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -2.2184 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.6454 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.3642 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1819 -1.0670 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 0.2228 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0474 -1.2715 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 57390897 > 0.8 > 1 122 57 202 153 148 55 127 163 115 139 135 156 106 83 98 5 36 134 209 222 171 110 141 123 217 97 69 70 218 150 75 18 216 143 194 100 160 159 192 3 42 168 53 60 124 92 22 183 9 165 133 114 166 73 172 146 205 67 152 102 14 198 43 213 210 121 144 38 193 17 140 20 30 21 169 34 212 154 88 138 116 155 142 82 10 214 72 78 180 64 187 201 65 50 117 177 45 77 137 91 157 99 219 89 145 24 149 211 129 101 51 62 35 40 54 185 68 131 125 31 120 103 206 203 85 90 96 16 74 94 182 25 132 186 158 221 112 2 52 197 63 6 95 28 81 181 161 61 173 164 170 130 111 195 176 93 175 19 191 204 58 200 56 26 66 48 27 151 126 84 47 215 11 190 109 167 86 136 189 179 104 79 76 23 4 13 41 128 196 207 8 39 33 12 32 113 29 108 37 162 80 107 15 44 7 49 147 178 71 174 184 119 188 87 220 208 59 105 199 118 46 > 22 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.29 16 0.14 17 0.14 19 -0.28 2 0.14 20 0.14 21 -0.29 22 0.42 35 0.15 39 0.15 4 -0.14 41 0.15 53 0.15 56 0.4 6 0.14 7 -0.28 > 6.8 > 8 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 18 hydrophobe 1 20 hydrophobe 3 2 8 9 hydrophobe 4 14 15 16 19 hydrophobe 6 2 3 4 5 6 7 rings > 22 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 036BB73100000001 > 44.8742 > 40.659 > 10 15 18339070593194938032 10366900 7 18262531388881187680 10613725 11 12757142489881360967 11045977 3 18334861588756497016 11135609 201 16557607803049358042 11405975 8 18335990752986626017 11595378 159 15554456145464610818 11724838 91 18059850714325973748 12403259 118 18272371957962977321 12507560 40 18411983542068639348 12596602 18 17346883342439202643 12916748 109 14405194970922193081 13533116 47 18408323310893569067 13583140 156 18337386054600805901 13675066 3 18340205198451759100 14251752 14 14056992828614258991 14848160 23 18041278859242377491 15183329 4 14418126332136403391 15188451 53 18040710376864618313 15880784 105 18131358496647191947 16752209 62 14129049318444951308 17844677 252 18411424981566688496 17857418 61 18113617872026886923 18222031 100 17022906761031374748 19377110 9 16630520748097681693 19489759 90 17967811635531838925 20028762 73 18273214200923408655 20645477 70 18342740689524102246 21065199 12 18410013208699778248 21623969 137 18272370867325600882 23198884 109 11674878905774670763 23559900 14 17822859809074958717 239999 70 18411426086006091494 29717793 49 13623523537891374458 3004659 81 11458418051018486056 339767 52 17168144559132609891 4015057 19 18263923401421285569 5104073 3 18270678662763706456 5283173 99 17967802844003160749 5924683 9 18409451371664905313 59682541 52 12685362033135316435 602551 16 17458069265875932336 7495541 125 17846494867827779449 8988823 20 18335419109813032416 90127 26 18271248205592114436 960060 61 13262399989882057862 > 446.88 15.3 2.47 1.46 7.36 0.75 0.04 -4.95 -2.06 -0.11 0.15 0.65 -0.63 0.95 > 882.853 > 267.7 > 2 5 10 $$$$