71152469 -OEChem-05102402333D 52 53 0 1 0 0 0 0 0999 V2000 -2.7047 -3.4913 -1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 -3.0287 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 3.1098 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 3.2154 -1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -0.3641 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 -1.7812 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -1.8610 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.5930 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -1.2524 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -0.4814 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 2.0326 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -1.2743 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6143 2.8206 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.2262 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.7422 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.3277 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -2.6669 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -0.8492 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.4348 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 0.3894 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 0.1221 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 3.0533 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -0.6955 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 1.3533 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 1.0859 2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 1.7015 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.0525 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -2.2451 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.4146 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -2.9195 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 -1.3792 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 0.6502 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 0.1800 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.7869 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -0.2113 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 2.0542 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 2.5642 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.0473 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 3.8068 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 2.3060 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -0.8650 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -0.1534 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.0528 3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -0.3219 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 0.1259 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -0.3499 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 -0.7805 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 1.8322 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 1.3546 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 2.4513 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -4.3877 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 3.2756 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 22 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 71152469 > 1 > 4 145 23 99 190 187 63 88 206 120 70 22 150 74 266 16 214 269 33 90 11 129 158 246 151 110 140 201 47 95 165 152 167 245 19 199 77 66 124 162 122 155 237 225 30 92 104 80 223 232 169 62 53 239 29 226 267 170 94 84 179 1 115 114 10 193 31 253 180 9 181 17 148 3 85 44 13 50 37 128 215 83 72 59 21 125 143 197 14 106 98 34 146 100 113 210 55 236 198 26 41 107 260 81 8 141 58 144 186 103 116 258 220 139 86 89 255 219 61 178 73 15 251 156 133 168 173 137 91 259 18 130 20 224 213 211 262 157 48 102 71 257 183 75 188 96 49 105 222 228 87 247 217 117 270 43 254 25 78 5 119 56 54 240 234 161 136 76 132 36 127 6 126 45 235 38 252 195 212 233 101 108 238 7 160 131 172 67 218 57 250 35 230 65 134 82 46 200 79 205 32 202 40 24 138 175 176 194 52 121 60 174 159 42 12 248 182 177 256 208 209 27 142 112 153 2 189 227 109 28 221 164 191 118 249 268 93 192 272 196 263 111 154 261 229 184 69 166 147 244 163 123 264 243 207 39 68 241 216 231 265 185 242 171 204 64 51 97 203 271 149 135 > 33 1 -0.65 10 -0.14 12 0.2 13 0.06 14 -0.14 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.5 52 0.5 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 17 anion 3 3 4 22 anion 6 10 15 16 18 19 23 rings 6 14 20 21 24 25 26 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 043DB35500000004 > 57.4188 > 40.713 > 10675989 125 16242911777806096636 11646440 116 18202009806881470225 12166972 35 18342169016349742761 12422481 6 18267308633965525560 12507557 5 18410576206013721979 12633257 1 18335424564621958799 12788726 201 18115313263544647480 13103583 49 18333448750959574626 13140716 1 18410856602642424500 13583140 156 17894357683317542971 13965767 371 18127137363817505547 14068700 675 18056179496767888775 14117953 113 18267589013804859885 14251757 17 13696137445831321218 14466204 15 18409445877732008958 14840074 17 18408892815083531440 14950920 106 17604734251486841881 15003188 8 18341612560355334895 15238133 3 18115037319994762230 15537594 2 18040724662326680316 1601671 61 18412548700115142870 16110190 28 18409169926241632904 16728300 4 17460865195086039051 19078846 21 18336549403925216742 20600515 1 18201166493936664068 21298829 104 18127977404362046897 2132832 1 18055337283450255127 23557571 272 17632303401325021951 23559900 14 17916883334964986158 339767 52 18408605829357701736 4409770 3 17970892389302485125 5104073 3 18336264651809169312 513202 73 17827355480403762866 5895379 119 17916887775665666536 6009941 240 16081925923709344501 6328613 192 18342742961989478856 653340 110 18054232016213394016 7064713 232 18130795511970158945 > 511.59 12.53 3.69 1.67 6.29 0.83 0.54 -1.71 5.38 -3.11 -1.34 0.34 0.19 -1.95 > 1058.377 > 289.4 > 2 5 10 $$$$