59684468 -OEChem-04192416063D 52 53 0 0 0 0 0 0 0999 V2000 3.7251 -2.2848 1.9622 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -1.4586 0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -1.7390 -0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -0.0236 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -0.4022 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -0.9798 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -0.0384 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 1.3909 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -1.5204 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 0.3744 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -1.0853 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -1.8618 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 0.0329 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -1.4497 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 0.1487 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.3492 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 0.9929 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -1.8039 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 1.3610 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 1.4077 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 2.5583 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 2.1436 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 2.1905 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 3.3959 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -2.0056 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 -0.9942 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -0.6659 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 0.6978 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -1.0229 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.1943 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 1.4445 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 2.1567 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 1.6721 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -2.1581 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.2501 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -2.7380 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 0.6437 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -0.7479 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -2.4439 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.4256 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 0.3844 -3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -1.8928 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -1.6865 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -1.1916 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -1.9832 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.0414 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.1340 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 2.4237 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 2.5095 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 3.0038 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 4.4277 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 3.4066 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 59684468 > 1 > 6 151 14 239 124 84 89 136 92 93 8 190 178 51 217 184 19 26 213 107 195 67 185 208 82 135 119 29 127 21 10 35 12 177 129 4 97 72 13 57 163 162 176 105 148 110 175 237 200 134 220 212 96 115 34 128 65 198 236 215 76 30 144 130 2 216 166 64 94 27 88 5 126 207 85 228 157 75 63 58 103 120 181 202 219 182 235 168 226 33 194 17 49 196 186 188 147 154 156 44 172 79 113 66 56 81 137 62 101 234 39 24 160 158 121 139 16 123 223 143 171 140 187 69 165 77 73 141 45 170 50 102 28 18 43 9 53 131 138 118 197 150 159 180 203 173 231 95 68 167 132 229 90 205 183 232 206 70 238 32 61 78 40 210 99 145 224 199 41 38 55 87 116 174 15 31 106 161 164 36 193 46 25 191 155 225 230 209 233 20 152 142 42 133 146 227 104 112 98 222 111 114 11 108 192 201 214 109 91 74 100 179 47 125 204 59 221 37 211 52 153 23 54 169 71 7 83 149 218 1 189 117 3 122 80 86 22 60 48 > 31 1 -0.38 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.44 15 0.14 16 0.3 17 -0.14 18 0.5 19 -0.15 2 -0.73 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 3 -0.73 34 0.15 35 0.15 36 0.15 37 0.15 4 0.14 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 9 -0.15 > 8 > 6 1 1 acceptor 1 2 donor 1 3 donor 4 4 6 7 8 hydrophobe 6 17 19 20 21 22 23 rings 6 5 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 038EB67400000006 > 64.1454 > 30.485 > 11578080 2 11676039990312383870 12156800 1 16159008230542406816 12166972 35 17895471406681079290 12788726 201 18269285564551898028 14251757 17 18412824703045354253 14713325 29 15806412886356737116 15210252 30 17458920313403594436 17349148 13 17632585941843661423 17980427 23 17700097124004596274 18608769 82 17899434244108561363 192875 21 17632308851674989277 20626108 58 16988846098664055525 20691752 17 16733259045962269469 23419403 2 17901066851799053072 23557571 272 16701740449639868491 23559900 14 17632302310350087636 238 59 17911250729905173068 3380486 77 17387130863106898506 508706 21 17096345273619022797 513532 50 18131345345541506600 5895379 119 17703237195605308249 7471813 234 18265324028415065386 > 487.8 9.88 3.14 1.98 12.28 1.47 0.34 -2.39 2.89 -2.95 -1.25 -1.37 -0.09 -0.51 > 1001.41 > 284.6 > 2 5 10 $$$$