64481330 -OEChem-04262409133D 43 44 0 1 0 0 0 0 0999 V2000 3.0713 1.6768 1.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 2.3106 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 0.2876 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -1.6419 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 -0.4989 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.9750 -0.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5580 -0.6643 1.1227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0221 -0.6381 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.8706 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.0469 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.3484 2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.6924 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -1.6535 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 1.0075 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -1.3383 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -0.0079 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 0.4324 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 1.6687 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 0.0356 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 3.2868 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -0.8083 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.0576 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 0.0832 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -2.1747 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -2.8630 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -2.0095 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -1.4158 -3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 -0.6241 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -1.8331 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -2.1113 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.4414 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -2.6957 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -2.1779 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 2.5411 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -0.5748 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -0.5516 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 0.9083 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 4.2656 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 3.1612 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 3.3053 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -0.3911 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -1.3367 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9316 -1.4803 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 64481330 > 0.8 > 1 194 90 247 204 162 220 123 240 99 28 101 42 244 119 110 56 113 239 225 221 150 139 96 249 243 153 145 199 132 160 190 198 173 94 100 60 211 116 193 154 103 64 130 143 223 209 24 47 32 214 170 92 25 234 63 81 91 187 33 185 75 138 8 192 124 31 166 70 78 79 159 148 83 23 43 149 6 196 228 76 19 66 197 155 115 126 17 9 108 161 134 40 55 107 207 109 98 35 129 122 233 36 111 37 26 189 121 62 73 16 29 131 74 12 218 181 87 191 5 219 142 20 11 10 174 97 141 88 15 65 82 179 227 157 105 14 22 180 30 77 72 2 48 175 242 68 3 118 217 127 71 38 21 177 112 27 241 41 158 213 54 230 53 147 226 201 4 44 45 59 168 39 188 18 7 165 171 183 224 169 144 140 58 67 235 151 231 114 203 46 146 13 152 34 195 51 186 246 117 49 120 208 163 206 102 236 202 212 125 229 57 69 84 95 176 248 184 232 135 89 86 178 238 61 222 133 164 52 182 136 245 237 216 104 85 210 80 156 205 137 128 172 93 167 50 106 200 215 > 24 1 -0.08 10 0.2 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.05 18 -0.11 19 0.18 2 -0.36 20 0.28 21 0.28 24 0.36 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.41 7 0.45 8 -0.14 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 10 17 18 rings 6 8 12 13 14 15 16 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03D7E83200000001 > 55.8861 > 35.526 > 10165383 225 17704079511785508231 10366900 7 18040997366716591473 10447042 23 11746926625086589256 10498660 4 18337095822249198980 10670039 82 18261395520940878780 10759866 29 18189049798747260640 11595378 159 17968091984841853333 12011746 2 18412820296593187141 12160290 23 17128135585871879559 12236239 1 17458064863023004071 12390115 104 18199479779086589993 12596602 18 17022904570513748465 12633257 1 17828468177011191377 12916748 109 18409167731924457072 13533116 47 17895465939129728571 13965767 371 17318738954572496253 14251751 18 9655281649085904861 14251751 93 18413384333004659116 14251757 17 17916880006396590380 14341114 176 18260552220711500474 14341114 328 18113615711510462267 14787075 74 17749954487244997259 17834072 14 10665222644726619400 18186145 218 16630229373057953026 18222031 100 14490192691844009682 19784866 170 18413394241673559023 200 152 12973879329876061547 20510252 161 18339360752341949393 20511986 3 11527660835486553092 21065198 48 17894907378468820355 21250096 35 11386362643034360004 21652331 79 18409726283282923033 21864079 5 18270661122217625648 22079108 93 17749670800391738594 221357 26 18343865524205546504 22224240 67 16515965973116021890 2297311 6 18410583893831089213 23557571 272 18408892815135999757 23559900 14 17979911614613444847 2637199 183 18412545410090968802 26918003 58 8214145144789871844 347723 3 14907905959518535230 3729539 64 17416431800136168486 392239 28 17822580524320255009 474 4 17386011684659673964 54446538 1 18333170579097583972 5486654 2 18040437732710264851 59755656 520 17749386014396598338 633830 44 18262230157608497894 6442390 28 17894912979475946546 7097593 13 17392454629097983531 81228 2 16839059766698131166 > 414.32 11.3 2.44 1.52 1.7 1.77 0.31 2.3 0.44 -1.25 -0.46 1.09 -0.78 0.63 > 847.907 > 244.2 > 2 5 10 $$$$