44201718 -OEChem-04262422083D 79 82 0 1 0 0 0 0 0999 V2000 -8.5751 -1.7859 0.7780 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 0.2107 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 2.1644 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 0.1824 -1.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -0.4347 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 3.8745 2.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 1.5782 -1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 1.0816 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.7434 -0.9591 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3153 -2.0996 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5829 -0.7707 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.1384 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -2.7151 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -2.9299 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 1.6173 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6344 1.5776 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 2.2532 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -1.3331 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -2.1288 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 0.7517 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.6922 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -2.6247 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 2.2656 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 0.7772 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 1.7562 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 -0.5944 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -1.6145 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -3.3517 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 3.3679 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 1.7607 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 3.2656 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4004 -1.3316 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 -3.0689 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 3.9655 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 2.3582 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -0.7713 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 -1.6914 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 -2.0588 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 3.4606 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -2.0456 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 -2.9655 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 -3.1426 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 0.9859 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -2.0574 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -1.3281 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -0.9553 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 0.6566 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 2.2231 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -3.7918 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -2.6265 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 -4.0012 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -2.7792 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 1.7419 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 3.3076 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 2.1979 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -1.0540 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -2.4200 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 1.1106 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 1.5441 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 0.8391 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 1.4613 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 1.4338 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 -1.0418 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -4.1394 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 3.7715 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 0.9107 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 3.6319 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 3.5899 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 -0.5447 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 -3.6340 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 4.8240 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9907 1.9665 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2084 0.0736 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -1.5699 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3858 3.9259 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 -2.1832 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -3.8196 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 4.8366 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -4.1345 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 31 1 0 0 0 0 6 78 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 58 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 44 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 20 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 19 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 22 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 33 2 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 65 1 0 0 0 0 30 35 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 38 2 0 0 0 0 32 69 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 71 1 0 0 0 0 35 39 1 0 0 0 0 35 72 1 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 37 41 2 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 77 1 0 0 0 0 42 79 1 0 0 0 0 M END > 44201718 > 1.2 > 1 246 9 95 186 85 211 33 96 87 99 27 139 7 216 78 159 120 100 199 178 51 121 231 110 171 112 152 239 65 194 241 46 68 48 249 175 155 218 63 101 165 161 49 236 224 60 162 47 19 144 125 13 203 129 153 29 245 74 31 243 102 167 24 119 21 132 213 244 105 111 163 106 200 39 89 80 116 54 222 136 209 233 109 217 135 183 252 227 158 192 142 215 237 143 173 70 221 250 91 204 12 230 147 108 201 42 191 240 151 248 72 131 62 223 17 219 90 126 168 88 133 127 180 172 208 146 67 177 115 23 225 83 118 232 196 73 190 79 202 16 214 113 187 138 247 149 69 37 188 206 81 71 207 169 228 56 137 182 10 104 40 61 166 184 150 64 122 82 55 176 84 103 53 198 32 86 66 124 174 205 195 210 229 242 164 8 189 114 251 145 57 193 14 15 26 6 11 44 197 234 58 220 98 128 148 130 38 97 94 35 140 235 75 170 238 52 41 5 117 43 76 157 93 154 22 134 156 4 185 36 18 226 212 50 123 181 3 179 160 92 77 28 34 141 30 59 25 45 20 2 107 253 > 60 1 -0.19 10 0.06 11 0.14 12 0.06 13 0.14 14 0.14 15 0.42 16 0.57 17 0.3 18 -0.29 19 -0.29 2 -0.43 20 0.57 21 0.66 22 -0.14 23 -0.14 24 0.44 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.68 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 -0.66 9 0.06 > 11.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 22 27 28 32 33 38 rings 6 23 29 30 34 35 39 rings 6 26 36 37 40 41 42 rings > 42 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A276F600000001 > 96.8419 > 45.673 > 12107698 1 18189339133635558845 12758862 56 18269827637608219250 13782708 43 18413110584848037798 13811026 1 18411699859330980678 14347424 109 18200595925486414602 14747282 305 17313941901309959786 15064986 96 18058731295683868358 15439362 3 17977103453869515413 15781502 593 18341325621906249049 19611394 137 18341614854200706761 3383291 50 18187927347710135107 3504750 166 18410574028845338623 397830 11 18270398411763549592 4616759 239 17988370269878569889 513202 73 18260267460522872726 > 817.76 26.36 5.36 1.62 29.57 1.42 0.1 -10.7 9.03 -5.58 1.34 0.94 0.16 2.76 > 1727.544 > 455.3 > 2 5 10 $$$$