18568065 -OEChem-04192419233D 51 54 0 0 0 0 0 0 0999 V2000 -0.4495 3.0851 1.1071 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 0.3089 1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0481 1.4928 0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 -3.1113 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 -0.6679 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 0.2924 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.1985 -0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 1.2058 0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 0.7316 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.0588 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -0.7333 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.5781 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 0.6736 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 -1.5433 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -1.2355 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 1.6200 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -2.2075 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 -2.0541 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 1.9841 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 3.0527 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.6849 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -0.2290 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.0821 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 -1.5400 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8299 0.7901 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 0.4982 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7453 -1.8319 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6360 -0.8128 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4123 1.1237 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5828 -3.3386 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 0.4487 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 1.8234 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -0.5913 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 0.8026 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 -1.6614 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -1.1402 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 1.1338 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.5220 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 -2.8480 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 -2.5782 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 3.7929 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 1.7251 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -2.3461 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 1.8283 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6798 -1.0387 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9586 2.0382 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5289 0.4404 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8616 0.7330 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -4.4096 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 -2.8141 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 -3.1077 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 18568065 > 1 > 1 70 244 217 105 44 74 65 206 219 21 30 116 225 191 106 142 123 27 12 185 89 92 158 23 183 145 110 180 112 122 153 149 101 204 77 91 256 130 249 234 56 162 87 216 58 93 160 151 50 138 238 139 240 205 201 20 84 125 199 90 67 127 202 184 157 120 182 214 40 246 192 212 97 134 135 235 111 76 187 117 3 140 176 243 220 154 242 46 163 143 115 208 100 172 43 75 168 107 83 181 13 190 226 133 164 55 148 88 5 82 49 228 221 165 239 175 203 195 16 155 10 36 170 118 102 167 179 19 232 128 213 62 126 166 68 108 61 38 132 45 223 209 248 231 73 96 28 173 171 114 7 222 227 60 150 37 78 124 64 95 32 252 161 11 196 79 230 152 188 131 144 146 48 24 59 237 159 33 186 194 25 35 177 66 233 211 197 198 94 47 80 129 39 210 71 103 156 52 63 99 41 254 6 253 229 18 31 189 255 113 218 2 4 81 29 207 136 200 193 98 17 236 15 119 34 8 251 14 104 247 174 147 109 178 69 121 9 224 137 53 245 57 169 241 141 54 22 72 86 51 26 215 42 85 250 > 39 1 -0.08 10 0.14 11 -0.14 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.24 17 -0.15 18 -0.15 19 0.05 2 -0.57 20 -0.11 21 0.44 22 0.09 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 9 0.3 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 19 20 21 rings 5 6 9 10 11 12 rings 6 11 12 14 15 17 18 rings 6 22 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 011B538100000001 > 100.0758 > 45.759 > 10299344 5 18187087243147278655 10429389 143 12679181571128018161 10622 236 17606943020292434746 11456790 92 17988374728407979761 11578821 258 10303551498265466907 11963148 33 18411412883103408070 12144603 126 18335431157851049428 12166972 35 18040435495206338188 12592606 108 18410571804052012759 12758862 56 18273215300919624985 13248334 5 18048315836524373996 1361 4 18051973924826183055 13690498 29 17967807215599308037 13782708 43 18262233438905340527 14068700 675 18410575072190406896 14347424 109 17918268775366299088 14420673 8 18411701002541088019 15183329 4 18260830401553699093 15198563 99 15791721967467953463 15230672 131 18408882919979787963 15320294 125 18411132507379167790 15352257 5 18260266356183722371 16992752 21 18342185458002055860 16994733 274 10159705681261717991 17134984 74 17022620888773109314 20028762 73 18410855426697591890 20105231 36 14923951141799215641 21130935 74 18341329006635298937 21585481 151 18272652346439679518 22956985 138 17765157168931616846 23522609 53 18117870791430529501 23569943 247 18187358797187860547 25025965 108 17916012642548570527 2748736 6 9295292733353329802 3004659 81 18410580608466288908 3383291 50 18059856203274008407 3472631 163 8934706826167937576 34797466 226 15285647603331277068 397638 26 17203611497526294055 397830 11 14117508891860544684 406291 66 18341609382354427239 4098825 35 17168141174629912852 4107672 100 17676762064327469685 4169191 19 11240000049091710723 439807 62 18186802452825093516 44389302 135 18339072672228836266 5104073 3 17845377807649609881 5219985 9 18408885118396934236 54039377 194 18334858286807893846 5470011 282 17386013879519863742 559249 180 18342740732879898543 5718773 13 18410852187368642871 5874358 3 17201621476423163463 6327066 14 8574713507429382272 6697151 62 18058146454234685461 96874 4 18261105245581362138 > 582.82 27.61 3.27 1.3 6.89 0.4 0 20.72 2.02 2.93 0.82 -2.64 0.1 -3.11 > 1256.329 > 324 > 2 5 10 $$$$