69766331 -OEChem-04192415063D 46 47 0 1 0 0 0 0 0999 V2000 -0.8146 0.7214 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -2.8692 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -2.0278 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 0.1850 0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 0.0596 2.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 -0.3938 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 0.9317 0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3098 -0.4004 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -0.8226 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -1.7100 0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0036 2.1200 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -1.0748 -0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3835 2.7410 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 0.1812 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 1.7624 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 1.4239 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.2849 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 0.1071 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.2824 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 -0.2364 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 0.1140 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 -0.4048 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -0.2296 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2464 -0.7450 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 1.2430 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -1.2089 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -0.3358 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 0.0376 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.3935 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -2.0684 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 2.9148 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 1.8188 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.8802 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 3.1392 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 3.5913 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.2433 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 1.9369 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -3.3062 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -2.2832 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 0.5527 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -0.3916 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 0.2524 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.6744 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3350 -0.8342 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 -1.7214 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9403 0.0416 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69766331 > 0.8 > 1 62 42 70 216 234 179 72 82 209 148 252 137 201 2 104 251 64 120 20 190 204 115 34 195 172 189 237 175 85 111 249 124 238 255 147 173 16 231 27 5 142 102 207 63 89 12 97 244 118 176 54 213 192 144 9 185 197 217 50 246 93 21 214 153 154 196 100 243 219 218 61 37 242 169 171 131 32 36 241 41 116 130 229 15 208 59 224 248 168 69 152 18 65 184 155 250 7 203 126 162 117 211 17 187 30 58 75 99 138 45 227 107 254 165 164 33 161 73 53 188 51 174 110 140 48 81 10 78 114 158 186 71 121 77 4 8 90 26 139 122 113 235 194 233 129 68 87 198 170 39 92 46 25 44 135 83 182 210 151 245 106 3 57 145 191 193 43 14 74 67 108 128 223 23 221 180 228 136 38 150 222 103 29 98 52 167 156 6 112 109 101 96 84 157 159 163 236 76 247 239 22 178 232 199 19 177 119 40 31 202 66 86 24 47 123 230 88 226 80 141 240 35 13 253 105 125 28 134 160 206 166 149 220 94 95 181 79 132 60 56 146 11 183 205 225 133 91 127 215 55 49 143 200 212 > 29 1 -0.43 10 0.28 12 0.34 13 0.14 14 0.49 15 -0.29 16 -0.14 17 0.63 18 0.09 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 3 -0.68 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.36 7 0.28 > 5.4 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 18 19 20 21 22 23 rings > 24 > 0 > 3 > 1 > 0 > 0 > 1 > 31 > 04288CBB00000001 > 77.0632 > 40.616 > 10670039 82 15357685358762251919 12107183 9 17409102300251924291 12166972 35 18131068247031372057 12236239 1 17988927760310936897 12516196 113 18272367564005179057 12596602 18 17275106128630368576 12623949 98 17559687135727839902 12838862 33 18262795289917573828 13402501 40 17676206887895211340 13533116 47 18272653463014592808 1361 2 18411702067155641298 13668630 136 18342176674429639983 13782708 43 17024043716716644921 13914758 101 18411418385282931477 14170010 4 18334011717823826781 14681490 219 18333728005459656229 14840074 17 18342460339354186718 15183329 4 17458057158147411865 17844677 252 18409733924261916229 17857418 61 18202283610898623757 1813 80 18270694051705075614 18222031 100 18410855426227508962 200 152 18413672404734696889 20028762 73 18130788919649521230 20511986 3 18060410322584036917 20612939 158 18334860545327493877 20645477 70 18261110781108046885 21285901 2 17748824090433562572 22061861 79 18186521012239737495 221357 26 18113329804602723541 2215653 11 17967816054557132433 22224240 67 18343015632509871920 23522609 53 17416993736166155953 23559900 14 18187931728286386177 29717793 49 18342461439018866397 3004659 81 18343299253968020835 3633792 109 18410286996402142189 4098825 35 18409161088085018573 42630746 31 18410858776555142292 46194498 28 17895192233347728421 5283156 175 18060140951568776493 5283173 99 17604140411643668573 59682541 52 18260537914771621319 59755656 215 17385716998326708825 67856867 119 18060136600129174193 > 458.69 17.07 2.08 1.33 15.73 0.13 -0.21 -4.55 4.18 -4.14 0.57 1.91 -0.06 -0.56 > 949.474 > 259.3 > 2 5 10 $$$$