70255125 -OEChem-05072400543D 58 60 0 1 0 0 0 0 0999 V2000 -2.2270 -1.1068 1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.0826 -0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -0.7197 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -0.2144 -0.3602 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1741 1.1869 0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8158 -1.2452 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -2.6929 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 1.3676 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 2.2163 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -0.5197 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 2.9412 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 2.0255 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -2.7422 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -3.6786 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 2.7466 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 3.9469 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.1893 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.7907 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.3069 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -0.3997 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -0.8958 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.2019 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.5088 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 0.4455 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.5685 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 0.2959 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -1.6279 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 1.3016 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -0.2281 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 1.3209 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -1.2620 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -0.9344 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -3.0246 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.4352 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 2.0213 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 2.3476 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 1.9227 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 -2.3011 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.2194 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 -3.7782 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -3.4219 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -4.6998 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6225 -3.6713 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 3.2146 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 0.3599 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 4.0220 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 4.9407 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 3.6701 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.1887 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 0.7730 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -1.3442 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 0.5758 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 1.3079 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -2.3616 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -2.4380 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 2.2955 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 1.0501 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 1.3347 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 45 1 0 0 0 0 3 26 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 36 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 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 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 70255125 > 0.8 > 1 269 273 97 163 40 260 204 16 242 238 50 199 180 274 246 193 160 216 140 64 250 84 210 259 240 208 94 262 119 25 253 128 209 191 139 42 194 114 71 131 247 65 106 229 159 15 91 207 213 270 26 101 129 78 196 103 99 271 257 200 43 264 181 178 267 121 232 226 127 30 222 120 190 79 254 161 252 198 158 228 133 124 52 68 243 126 125 272 265 87 223 39 132 95 10 154 136 234 13 211 29 231 215 205 149 189 135 221 142 115 53 54 182 88 76 151 166 237 201 263 192 28 248 227 144 55 33 152 31 217 214 111 6 239 157 143 137 245 225 11 14 83 156 24 70 66 206 122 162 110 2 266 219 117 32 108 268 177 77 188 184 21 81 4 233 109 155 275 12 195 27 3 218 169 258 212 62 203 187 167 176 236 37 141 261 171 179 44 104 89 202 134 86 241 249 150 251 20 244 130 82 34 61 67 172 185 102 93 56 224 69 173 168 145 35 105 51 59 46 276 113 19 197 100 75 47 170 96 18 123 230 174 92 85 165 107 98 41 153 112 220 147 36 256 164 38 60 118 138 90 255 73 186 183 22 235 58 116 146 80 49 63 72 45 9 57 5 23 175 17 7 74 48 148 8 > 33 1 -0.57 10 0.57 11 -0.14 12 -0.29 15 -0.15 16 0.14 17 0.12 18 -0.15 19 -0.15 2 -0.55 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.17 27 0.16 28 0.14 3 -0.62 36 0.15 37 0.15 4 0.06 44 0.15 45 0.37 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 8 0.14 9 -0.29 > 7.4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 3 7 13 14 hydrophobe 6 17 18 19 20 21 22 rings 6 3 23 24 25 26 27 rings 6 5 8 9 11 12 15 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 0430021500000001 > 83.002 > 35.522 > 10595046 47 18334574642682560698 11101153 10 18338518667800293732 11315181 36 18335703857570679407 12107183 9 17468186748626079264 12166972 35 17822291357162449565 12236239 1 18334575737777830326 12596602 18 18408602561409484562 13583140 156 17631717293097786090 13631057 29 18412822512617275587 13782708 43 17917990611688125438 14068700 675 18338232782070920575 14856354 85 18201155576145895646 14910302 57 17916039987749567495 15788980 27 11169923779359809944 15876981 60 18335140903713006541 16114785 44 15431148051493803109 16992779 147 16253361514688954465 17349148 13 17894916225901210574 17686467 74 18268706285443937128 17844677 252 18188214183217078156 18927931 339 17989203772353329391 20775438 99 16969403696960958959 21033648 29 16414903163658662562 21236236 1 18408885122448684770 21796203 349 17906481027375011227 22956985 138 17620183678416211731 23081809 10 18259984873518877854 23402539 116 18409447003345704639 23522609 53 17679044625203071164 23559900 14 18337662109671706233 3504750 166 18338783525754452806 3633792 109 17531237396433035023 4015057 19 16660651811715848925 4169191 19 17168719647475870092 469060 322 18339377330884115827 497634 4 18261106374498170414 5219985 9 18270398421165445047 531348 171 18265330608046681706 57527295 17 15213839607249836655 6057620 51 18189338034356026718 7471813 234 18265330788793504565 9996256 80 18409729548074941038 > 560.4 16.72 3.71 1.44 28.48 0.99 0.08 -7.24 -0.15 -7.56 -0.5 -0.84 0.27 -2.23 > 1191.352 > 310.7 > 2 5 10 $$$$