70146843 -OEChem-04252400143D 51 52 0 1 0 0 0 0 0999 V2000 4.3471 3.5186 -0.5299 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -0.4953 -1.8263 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.1350 0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 -2.1277 -1.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -1.9687 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -0.5390 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.6516 2.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 1.0262 0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -4.0217 -1.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.9268 -0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5082 -1.0104 1.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0332 -0.0429 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 0.3601 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -2.0062 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.9311 3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 1.0687 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -2.6679 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -1.1689 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -0.6187 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 1.7179 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 0.1327 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 2.3655 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -0.5432 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 1.5048 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 1.6668 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 2.3443 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 2.2010 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.1531 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 1.5252 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -2.4005 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -2.0366 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -0.1505 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 1.1382 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -1.7413 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -3.0416 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -1.4249 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 0.0644 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -1.6023 3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -1.2069 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 0.0843 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -1.4707 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.0252 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 1.7283 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -4.4634 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -4.6330 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 2.8858 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.6122 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 2.0418 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 1.6201 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 2.8422 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 2.0672 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 25 2 0 0 0 0 9 17 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 51 1 0 0 0 0 M END > 70146843 > 1 > 3 71 81 267 173 249 187 138 48 129 172 117 150 101 68 79 208 137 33 259 9 193 96 171 50 157 155 158 127 188 36 93 1 65 268 161 100 218 25 110 141 123 262 30 39 136 254 135 22 177 2 154 210 197 140 223 192 116 20 143 52 152 164 23 178 69 266 159 54 207 227 31 75 125 114 151 243 271 118 246 42 8 256 198 176 225 217 103 263 120 91 47 34 195 134 214 162 35 58 61 24 215 156 202 132 46 250 194 89 59 98 270 133 244 142 204 45 255 237 83 261 84 56 41 6 265 13 174 76 226 233 64 205 236 62 113 209 222 105 264 251 27 126 235 128 149 224 245 248 258 122 60 221 191 85 185 269 148 66 32 18 169 201 29 190 40 167 97 147 43 99 108 180 203 189 26 67 73 199 87 247 11 12 241 145 175 106 182 121 90 17 95 4 28 165 92 231 74 77 216 213 104 115 184 168 7 44 253 111 124 38 183 170 206 107 86 160 130 94 131 260 80 49 219 200 232 37 153 166 53 15 230 240 238 239 82 211 242 144 14 181 179 196 228 10 146 88 70 186 252 112 234 63 51 257 72 212 163 55 139 5 109 57 16 119 220 21 78 229 102 19 > 37 1 -0.19 10 0.36 11 0.36 12 0.57 13 0.44 16 0.17 17 0.57 18 0.57 19 0.2 2 -0.19 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.19 28 0.19 29 -0.15 3 -0.57 37 0.37 4 -0.57 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.66 7 -0.73 8 -0.62 9 -0.8 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 21 23 24 27 28 29 rings 6 8 16 20 22 25 26 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042E5B1B00000003 > 76.1097 > 40.598 > 11578080 2 18129957663684846979 11595378 159 12324236174739322056 12596602 18 8646775487045592542 12616971 3 17822557344698100410 12788726 201 18122322822023620059 12895836 83 18412822486593841845 12895837 130 18262244446880672876 13690498 29 17771620423836900655 13782708 43 14116361019624105141 144659 39 18408893940438419807 14790565 3 18270116791274909209 14840074 17 18186802452704275069 14848178 5 11527946759559194240 15163728 17 18271529702302072495 15183329 4 18131351865117498828 17857418 61 10735871789886189897 21120745 212 18048595121467871703 21315764 119 18059862718859845020 21756936 100 17821729455070285002 22393880 68 18340762749836621248 23227448 37 18040434408162523137 23559900 14 17989204798750461566 249057 25 17896576518782627186 249057 3 18339357449575960734 27425 322 18041554729492813571 2838139 119 18262227837788354485 312425 83 18340490096881135340 3472631 163 18335416855055552685 4058900 60 18127137377287787907 4258327 124 18260539001825699781 56616090 13 18113893845187440833 6034566 193 18410859884424628533 633830 44 17895190047947703170 > 544.73 14.66 3.42 2.12 7.5 0.64 -0.85 -12.46 5.04 -1.98 1.51 -0.02 0.97 -1.15 > 1145.219 > 305.7 > 2 5 10 $$$$