24861831 -OEChem-05231312333D 66 68 0 1 0 0 0 0 0999 V2000 -0.3559 -1.9547 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.1003 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.1725 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -0.2416 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 0.6164 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -4.2156 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -4.7519 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -3.6648 0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 2.1186 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 2.1361 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 3.8340 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 2.2210 0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 2.7845 -2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 3.2000 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 1.0555 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 -1.5278 2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -1.8556 -0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0346 -3.1469 -1.5029 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4571 -3.4767 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5275 -3.4911 0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9757 -2.1855 1.0632 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6056 1.1175 1.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4978 0.1918 -1.2019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6042 1.7057 -1.4021 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3850 1.5622 -0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9107 -1.5454 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 2.4421 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2880 1.8942 1.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1544 0.3686 1.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4348 2.5924 -0.6585 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 0.0044 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 2.1153 -0.3141 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9262 1.6121 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1427 -0.2417 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.0137 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -3.0650 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -2.7437 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 -4.3462 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -2.2958 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 1.9572 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -0.2909 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 1.9689 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 0.7081 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -2.1538 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 -1.7450 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 2.3350 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 2.3708 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 3.5674 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 0.1084 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 0.3490 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -0.3034 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 1.3331 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 2.4367 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -0.3500 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 0.3596 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -4.1857 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -4.7195 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -3.6639 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 1.6248 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 2.8929 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 4.2736 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 1.6583 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 1.9384 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 3.9064 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 1.0977 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -1.8954 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 33 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 19 1 0 0 0 0 7 57 1 0 0 0 0 8 20 1 0 0 0 0 8 58 1 0 0 0 0 9 24 1 0 0 0 0 9 59 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 28 1 0 0 0 0 12 62 1 0 0 0 0 13 30 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 34 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 24861831 > 1 > 1 230 227 228 212 149 130 18 91 225 98 37 160 152 244 233 121 107 122 47 201 179 126 108 148 226 218 213 145 97 88 92 164 204 185 8 154 134 221 163 85 82 195 48 117 181 140 93 53 119 199 56 25 207 180 22 208 186 217 89 177 189 114 4 138 45 2 84 31 76 183 96 166 196 191 21 224 188 15 5 27 52 120 46 198 144 132 17 172 125 194 86 238 222 128 75 123 170 203 115 112 167 28 215 216 202 156 129 214 79 62 155 223 64 29 150 100 78 139 197 99 165 61 72 11 51 58 158 169 101 6 40 35 44 70 39 9 80 232 59 146 133 210 32 178 116 142 229 235 237 34 147 19 239 109 171 137 3 26 190 10 33 103 81 135 67 42 173 211 127 66 12 175 77 176 111 151 65 242 87 50 41 60 187 7 124 69 143 192 243 231 38 153 161 105 110 13 141 162 54 16 136 83 168 220 159 118 63 90 14 193 206 57 131 205 104 74 113 68 234 24 106 43 49 95 209 184 23 219 236 102 55 157 94 182 240 200 71 36 73 174 241 20 30 > 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 4 -0.56 5 -0.56 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > 10.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 21 rings 6 4 23 24 27 28 29 rings 6 5 22 25 30 32 33 rings > 34 > 15 > 0 > 0 > 0 > 0 > 1 > 1 > 017B5C8700000001 > 95.7514 > 152.483 > 10369192 42 18337965591644142624 11488393 25 18265615369190150298 11582403 64 14974549670007608290 12156800 1 14133904856472128580 12422481 6 17977914957716834770 12788726 201 17688870161018206926 12978246 48 18336256929126239340 13782708 43 13552288374509991824 14705955 166 14131266990495872518 14713325 29 18192711365393675634 14790565 3 18411130355874728360 15163728 17 18341335582325518902 151778 21 18341331106705605153 15210252 30 17838057001154160974 15463212 79 18194108845036081864 16991981 162 17687766238458979260 17913733 40 18343591728492873881 18785283 64 18267583503103290831 19311894 1 18199179762566971660 20739085 24 18124024638073158962 21458453 9 12613037245034707996 23559900 14 17972619701359320559 3411729 13 18410578340680929561 3610482 184 17826526749526905972 38695281 34 18413101754279265194 392239 28 16805601503605988665 42626532 9 17682990720136123947 5081480 168 17982455897156581422 5252454 2 18131066048055160571 57724786 102 18125439714102164297 6287921 2 18339082592768787527 6700243 42 17046864243928964710 > 605.8 11.95 5.77 1.99 0.4 5.07 -0.09 -12.56 -4.36 3.39 2.42 -1.09 0.19 0.16 > 1250.696 > 339.1 > 2 5 10 $$$$