6438705 -OEChem-04252409563D 77 82 0 1 0 0 0 0 0999 V2000 -0.8048 -1.7395 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -3.4634 2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -4.2845 3.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -3.6087 -3.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -1.4056 -2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 0.9151 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 2.1661 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 -0.1346 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 2.1168 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 3.0827 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 5.0304 -2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9976 4.5416 2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -2.8111 -0.0489 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3232 -3.0477 1.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4043 -2.4320 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -4.1540 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -1.8394 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -2.6820 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -1.3168 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -3.1988 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -0.9682 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -1.0442 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 -2.8504 -2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 -2.7645 2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -1.1159 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -1.7349 -2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -1.9791 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 0.2019 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 -0.2814 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 1.5260 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 0.1614 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6002 -0.6817 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 1.7598 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3698 1.4635 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 1.3087 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7265 0.1911 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -4.6997 -3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3598 2.3616 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 2.9591 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.6544 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 2.0283 1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 3.8589 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 3.5606 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 2.7436 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 3.1174 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 3.4751 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7961 4.0142 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -3.7099 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -2.1297 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.9285 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -5.1179 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.7143 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -4.0695 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -0.3903 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -3.4250 3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -2.0496 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -4.4872 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 1.3810 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 2.2091 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -0.7876 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 -1.6296 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -0.6066 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -4.3419 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -5.4198 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.1998 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 3.1937 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 1.0868 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 1.7601 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.6159 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7611 4.2611 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 3.6835 3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8224 1.2598 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0956 5.5311 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 4.6231 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3598 4.9584 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1956 3.5958 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 4.2099 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 23 1 0 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 30 1 0 0 0 0 7 69 1 0 0 0 0 8 36 2 0 0 0 0 9 38 1 0 0 0 0 9 72 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 42 1 0 0 0 0 11 73 1 0 0 0 0 12 46 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 39 2 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 43 1 0 0 0 0 39 42 1 0 0 0 0 39 66 1 0 0 0 0 40 44 1 0 0 0 0 40 67 1 0 0 0 0 41 45 2 0 0 0 0 41 68 1 0 0 0 0 42 43 2 0 0 0 0 43 70 1 0 0 0 0 44 46 2 0 0 0 0 45 46 1 0 0 0 0 45 71 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 M END > 6438705 > 1.2 > 2 36 263 127 49 76 164 113 136 126 235 69 114 83 137 198 70 71 115 243 264 190 16 244 67 142 87 95 47 196 212 224 144 109 249 191 202 23 245 232 152 149 160 91 204 7 159 261 187 197 84 165 265 133 193 219 248 170 48 27 112 134 178 179 97 146 100 239 217 201 24 141 38 11 64 104 181 90 192 173 78 128 215 199 143 150 259 166 200 256 210 86 174 233 194 145 154 148 238 185 1 262 25 246 223 14 188 50 18 117 123 218 132 119 255 161 34 211 236 12 155 214 118 138 125 8 42 177 31 158 153 206 26 225 208 220 129 176 131 184 6 228 172 28 63 124 209 45 227 68 213 88 92 251 147 61 120 207 46 55 77 253 5 157 221 94 135 168 60 89 182 13 39 139 37 98 3 140 162 231 32 56 216 175 234 62 35 266 257 122 75 183 93 151 66 21 110 59 240 44 189 19 10 222 237 65 260 15 40 9 205 53 163 30 156 250 229 82 17 4 203 230 33 72 254 242 195 52 20 58 108 102 43 80 180 167 29 111 116 247 241 106 99 226 103 51 74 169 171 85 41 107 54 22 186 57 101 258 79 105 130 252 96 73 121 81 > 65 1 -0.36 10 -0.36 11 -0.53 12 -0.53 13 0.42 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 0.08 24 -0.15 25 0.03 26 0.08 27 -0.15 28 -0.17 29 0.05 3 -0.68 30 0.42 31 -0.18 32 -0.14 33 0.08 34 0.09 35 0.03 36 0.47 37 0.28 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 45 -0.15 46 0.08 47 0.28 5 -0.53 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 6 -0.16 60 0.15 61 0.15 62 0.45 66 0.15 67 0.15 68 0.15 69 0.4 7 -0.68 70 0.15 71 0.15 72 0.45 73 0.45 74 0.45 8 -0.57 9 -0.53 > 8.8 > 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 2 13 14 17 18 rings 6 15 19 20 21 23 26 rings 6 17 18 22 24 25 27 rings 6 33 34 38 39 42 43 rings 6 35 40 41 44 45 46 rings 6 6 29 32 33 34 36 rings > 47 > 2 > 0 > 1 > 0 > 0 > 1 > 96 > 00623F3100000002 > 181.1798 > 101.585 > 11411753 3 18338536186935418995 11476731 99 18193552264810226957 11621639 179 18343309189451158596 11621639 183 18190182476376110322 12888983 3 18411415103105244305 15320295 198 18129103497267760872 19053607 189 18040447584943229367 19304144 158 18270680990868511095 19304671 126 18269841917593522487 21033648 29 18334302006289992702 23516275 100 18410570673828014933 23522609 53 15984006756084240347 3388396 114 17203059525160732616 3918712 181 18188763930668462841 3991529 202 12324233941651798989 4112364 45 18188196624795024602 4173938 306 18341897432641004272 42767 28 18193003608665033125 4330586 98 12535345770501206152 4403749 210 17771059686434682040 44249763 50 18411142463556750039 5372103 7 18201437008256692232 6677587 24 17988350473482765503 6697151 62 17841736022948736678 9555976 147 16443918296073406155 > 896.81 29.47 7.39 2.91 19.84 1.1 0.65 48.74 0.67 -6.38 0.94 -4.01 -2.94 11.64 > 1993.583 > 477 > 2 5 10 $$$$