11698476 -OEChem-03292408193D 56 59 0 1 0 0 0 0 0999 V2000 9.9209 2.5830 -0.2667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -0.1175 0.6272 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -2.6356 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3303 0.0798 -1.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 0.9753 -2.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 0.6644 0.6076 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8476 -0.6958 1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -1.7902 -0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 0.0027 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0397 1.4721 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -0.1174 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 2.2037 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 2.0766 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -0.7327 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 0.3240 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 0.5580 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -0.2614 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -1.6790 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 0.2198 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 -0.5998 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -0.3591 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.4844 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -2.2613 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0310 0.4697 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -0.6661 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -3.5251 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 0.1220 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -0.4616 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 1.4654 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5237 0.2998 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 2.2266 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 1.6439 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.4604 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 1.9607 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.5607 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -1.1790 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 0.2336 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 3.2622 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 1.7885 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 2.5623 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 2.6163 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 -1.7757 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.2685 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.0811 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 0.9967 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -0.4506 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6422 -1.0475 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9393 -0.6373 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.9354 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -4.2775 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -3.3644 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8357 0.2520 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4156 -1.5079 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 1.9864 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 -0.1677 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 3.2745 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 M END > 11698476 > 1 > 3 136 188 28 61 277 58 253 55 263 296 116 51 47 73 232 221 122 224 166 118 217 204 167 95 250 248 168 265 158 71 285 117 79 50 175 268 211 186 177 233 234 148 295 200 127 86 301 137 87 140 278 24 43 192 164 289 123 141 213 101 145 189 72 227 244 103 169 260 235 27 241 203 208 240 298 222 97 276 210 124 160 96 142 293 156 143 283 280 187 59 121 194 196 126 209 230 170 76 237 64 294 299 40 15 258 144 2 54 132 138 1 65 275 94 133 281 286 185 19 108 56 243 91 102 99 269 228 218 178 198 300 173 261 207 172 242 256 68 134 297 146 284 46 38 215 174 119 279 162 30 255 236 292 129 159 36 139 181 220 33 252 90 219 199 84 165 259 157 274 153 109 288 125 74 31 78 239 120 245 89 128 105 92 35 182 154 6 98 63 114 149 251 272 180 152 163 171 75 193 151 17 52 247 206 214 45 150 155 8 81 82 179 53 48 22 41 44 238 106 290 184 267 195 257 39 205 183 112 110 93 25 249 270 34 69 11 190 115 264 111 130 70 113 107 37 23 88 197 131 191 66 226 271 49 62 216 223 85 202 291 20 57 201 262 246 229 7 42 29 26 212 273 67 287 231 13 60 266 282 18 100 10 161 176 254 147 135 32 77 21 16 80 4 12 225 5 14 104 83 9 > 39 1 -0.18 11 0.37 13 0.37 14 0.3 15 0.1 16 -0.15 17 -0.15 18 0.71 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 -0.05 23 0.05 24 0.63 25 0.33 26 0.18 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.65 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.5 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.73 8 -0.57 > 8.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 24 anion 5 2 8 22 23 25 rings 6 15 16 17 19 20 21 rings 6 27 28 29 30 31 32 rings 6 6 9 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00B2812C00000003 > 87.2166 > 55.88 > 10280341 67 16009294411384216317 10299344 5 16845293826308424515 10429389 143 17530962488324104717 10533779 1 18127972126475358248 10533779 47 8934724439312484061 10674148 151 12679465257855019966 10692045 39 9295282846639060905 10917259 128 15430585170244092645 11456790 92 12035450515261680271 11476731 38 18343867728045599501 12107183 9 11386373646677171490 12144603 126 17703797986213410113 12758862 56 11887952125327645374 12838862 33 18410848898368154448 13150687 139 18272663342199379974 13673619 4 10735882747023229650 13914758 101 14634869730160777001 14117953 113 18339935892019757636 14118638 360 18342460287788205272 14150023 79 18409456852376257434 14420673 8 10375867463732167216 14444916 359 12463572876401584437 1454969 45 18272931613638864269 14767858 380 17632864109779989522 14856354 85 15985101921362633237 150020 25 18260550017303580755 15131766 46 14926793525459745334 15289351 153 18187642463156560768 15419008 145 11242239737356578207 15444296 121 15195573411945520515 15444296 7 18336553814814562199 15890870 6 18411987996994236520 16758388 162 18335696145313091120 16992752 21 16343708720682104505 1754911 235 18343865515246314461 18608769 82 18340493356149688754 19301679 30 12108047987279513248 19304144 158 16660359252351790891 195137 95 16443058391811820940 20105231 36 12391515286632009556 20554085 129 16950563289944309576 20737093 207 14907079067979594612 21150785 3 17847064376164437650 21585481 151 13038900058587409253 21585482 57 18340485668590712828 21591340 7 13118004409947266329 21781051 124 13254794685148827588 23389318 12 18202278109145679741 23522609 53 17131013991454203907 23528521 120 18334286583916514253 24771293 8 18187654578400251924 25269216 80 14764358132712350144 306946 40 17676196983811410205 335352 9 18272102574627012414 4325135 7 18273500065360995602 4516262 110 18186799197883682370 45377200 153 14979950411008961231 5028188 123 16487256573780176769 54039377 194 13183022934248490840 5719381 82 11743851227599812468 6057620 51 17918279731273476538 6058803 2 17055577473867997546 6201320 215 14273999015004378399 636775 8 14333130792594223472 6394761 36 8070026657883779314 > 631.71 32.85 2.63 1.67 1.56 1.04 0.53 -16.03 13.31 5.61 0.66 -4.57 0.13 1.63 > 1343.525 > 354.3 > 2 5 10 $$$$