649023 -OEChem-03282420253D 55 59 0 0 0 0 0 0 0999 V2000 4.3623 2.5967 -0.8661 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 2.0763 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -3.1148 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -3.9660 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 2.9689 0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 2.0342 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 2.2586 -0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 0.3261 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.5466 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 3.8005 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 1.1615 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 3.4694 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 3.3217 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 1.5557 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 2.4809 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 1.5096 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 0.1915 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 1.3143 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 0.0457 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -1.0460 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 -0.8014 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 -0.4422 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -2.1383 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -2.6244 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -1.8005 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -1.0397 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -2.2577 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -4.2701 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -2.2428 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -3.4608 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -3.4534 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 1.3278 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 0.8819 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 3.6630 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 4.8600 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.1107 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.2419 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 3.7514 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 4.1083 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 3.1725 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 4.3709 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 2.6304 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 1.6627 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 1.9334 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 1.4616 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.4356 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2919 0.2296 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -2.1873 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 -0.1169 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -2.2898 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -4.7104 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8422 -5.0058 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7120 -2.2374 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 -4.4037 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 -4.3902 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 42 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 649023 > 1 > 1 191 73 117 81 212 35 171 176 158 253 80 139 77 155 6 247 110 138 245 219 93 170 103 15 120 210 38 169 52 211 94 159 85 90 162 163 55 40 36 108 89 226 126 241 42 50 57 8 250 165 240 12 132 160 222 98 140 13 86 167 113 235 91 16 144 21 178 64 213 62 193 198 254 143 149 142 206 128 205 252 76 69 156 185 187 236 5 201 137 111 53 63 147 75 54 100 161 101 166 122 74 34 238 28 26 259 59 204 23 217 215 190 153 141 79 199 224 92 239 32 105 157 115 228 237 18 164 97 146 107 39 70 244 87 4 125 88 29 230 148 151 102 31 60 11 33 216 17 127 82 189 129 180 218 257 46 56 37 2 19 109 118 194 45 186 131 249 154 175 152 14 227 96 200 133 130 61 47 248 112 246 168 182 179 95 114 243 220 177 174 134 145 223 104 202 65 71 172 10 136 58 68 116 233 9 183 209 66 43 251 25 99 192 27 256 173 41 3 255 119 197 188 232 124 123 234 84 229 221 231 258 7 184 150 225 207 214 44 24 22 51 72 181 135 242 48 20 196 195 203 106 83 208 121 67 49 78 30 > 41 1 -0.08 10 0.27 11 0.37 12 0.37 13 0.33 14 0.46 15 0.57 16 0.44 17 0.17 18 -0.11 19 -0.14 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.56 29 -0.15 3 -0.36 30 -0.15 31 -0.15 4 -0.36 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 55 0.15 6 -0.82 7 -0.73 8 -0.57 9 0.27 > 8.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 6 8 14 cation 5 1 8 14 17 18 rings 5 3 4 23 24 28 rings 6 19 21 22 23 24 25 rings 6 20 26 27 29 30 31 rings 6 5 6 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009E73F00000001 > 76.3224 > 55.978 > 10100884 174 18336262350076775890 10169797 241 18129393742656905460 10305334 12 18199190599307308773 10391435 84 18338504288391873904 10571361 74 18411982476895871886 10622 236 18412259566568035124 10838868 158 17826811513741780779 11135609 99 18339080394283530718 11136131 41 18121491629882264144 117089 54 18410859888324632670 11963148 33 18409727409270976494 12174731 88 18412546500960018251 12422481 6 17275110517691384668 12559416 138 18057036037299824023 12559416 39 17837461379110796807 12645989 146 18336551500259868068 13165053 137 18271531909937030639 1361 4 18411138043908217508 13782708 43 17918276463220387372 14150023 24 17838346177524822121 14178184 131 18272365347929109846 14211702 104 18342463616799270694 15019793 15 18339922744090798374 15274700 232 17980207388170150990 15320467 1 17905892826776034778 15419009 47 18411137992284454377 15455199 88 16666301236179382227 15467298 65 18335984190561629306 15684393 108 17532394104155914479 15728490 83 18264216966678128867 17627616 140 17896875452965076099 19301676 85 18338228380220851799 19303781 99 17895199883311891960 19958102 18 18187361043138841759 20028762 73 18340487747581893158 21585483 132 18335406959583472930 21599406 157 17531529883478734294 23559900 14 18338792446628295657 23569914 152 18054758889754676759 24203241 11 18264197025657170354 24983565 74 17829598467177438618 260245 28 18337105640761313362 3146122 67 18269294429169627878 32027 91 18412538847281265937 3504750 166 18197219140040753752 373842 8 18341895177640755710 4046055 25 18260550013426411068 42767 28 18041267851209900315 4280585 95 18410571756453782169 437795 163 18409173229883405956 4756088 132 18266729358742192114 50009960 94 18337373999339554514 57676310 51 17974850571218423218 6431902 208 18267588086249711253 7970288 3 18337953385885027520 > 604.28 21.71 6.28 1.02 15.29 2.14 0.06 22.4 1.9 -1.66 -0.18 -1.26 0.17 -1.79 > 1306.674 > 335.2 > 2 5 10 $$$$