58449337 -OEChem-05042420163D 52 55 0 1 0 0 0 0 0999 V2000 -4.8055 2.2207 0.9552 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -1.7760 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.1743 1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -1.0397 -1.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -2.3727 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -3.0210 -1.9898 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 0.2623 -0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 1.1803 -1.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -0.0150 -0.7218 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9437 -0.7429 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 0.9896 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 0.7597 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -1.6574 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.8300 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -2.1120 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 2.0586 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 1.7393 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 1.5693 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 2.9681 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.8085 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -3.4236 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.7169 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 0.5522 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -0.3704 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.2021 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -0.7928 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -1.0345 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 0.0103 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 1.0272 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4594 -1.3069 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -1.3685 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 -0.0501 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 1.4683 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 1.3191 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 0.0701 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.0167 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 1.1105 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 2.5575 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 3.8000 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 3.5227 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -4.3939 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -3.3698 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -3.3330 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.8563 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -3.8868 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -0.6828 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.6263 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 0.4195 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 1.5028 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 -2.2433 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 -0.5883 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -1.5005 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 23 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 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 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 58449337 > 1.2 > 1 179 28 104 265 221 76 220 224 190 102 59 152 46 255 34 161 147 199 186 72 202 164 178 89 187 238 142 58 52 171 181 251 117 125 231 188 270 240 38 256 155 200 246 80 146 22 74 25 6 217 268 205 197 140 137 114 86 249 71 259 5 176 106 122 175 24 272 269 78 111 235 88 177 213 182 44 212 150 14 253 132 241 3 66 49 91 261 37 84 82 165 237 4 9 170 254 257 234 192 19 39 148 83 32 242 258 262 85 98 63 7 51 189 198 123 252 113 120 154 10 118 153 196 219 201 70 267 172 105 67 193 158 115 130 211 21 134 81 121 112 143 183 64 110 209 204 90 264 29 203 62 236 60 87 23 101 151 54 271 96 168 218 138 195 216 13 239 41 20 11 206 50 226 260 156 210 100 43 16 160 180 57 103 30 244 93 208 94 166 250 97 167 135 273 61 247 215 214 99 163 17 169 159 232 68 73 233 222 127 42 95 119 108 228 27 157 141 131 35 109 145 45 75 8 2 65 31 48 69 144 162 207 194 243 245 47 33 223 124 227 56 40 126 173 18 26 12 77 107 128 55 139 92 36 15 133 191 184 266 79 263 225 116 129 53 174 136 229 230 248 149 185 > 38 1 -0.19 10 0.06 11 -0.14 13 0.57 14 -0.15 15 0.56 16 0.19 17 -0.14 18 0.2 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.49 23 0.19 24 -0.2 25 -0.11 26 -0.18 27 -0.15 28 -0.3 29 0.4 3 -0.57 30 0.18 36 0.15 39 0.15 4 -0.7 40 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.06 5 -0.42 6 -0.85 7 0.29 8 -0.62 9 0.39 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 7 8 29 cation 5 7 24 26 27 28 rings 6 11 14 16 17 19 20 rings 6 4 5 9 10 13 15 rings 6 7 8 23 24 25 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 037BDDB900000001 > 79.8761 > 40.703 > 10369192 42 13045942365859060689 10391435 84 18334284406056774120 11135926 11 18040711416268082498 11315181 36 18341890792479029077 11524674 6 17346875637325597455 12236239 1 18261114050285534844 12616971 3 17749400247622824540 12788726 201 18340476760802206417 14114206 34 18115847729232328679 14251757 5 18261394515396291851 14279260 333 18114178606394986146 14461889 52 18201144522001810122 14844126 61 18343582941190252385 14856354 85 18272089413660067190 15021287 119 17530689797151425148 15183329 4 17530681001195637402 15250474 111 18335696114378037410 15320294 125 18408042905290252495 15348495 7 17560792260835224816 15799311 1 18336841792667170362 17780758 139 18412543193313181777 17844677 252 17989486329651495912 17857418 61 18335134285394931188 17913733 40 16200433538241730390 18927931 339 18343023293702749845 19311894 1 18194399116054022154 19611394 137 17704065201967250664 21236236 1 18410294696708778818 21623969 137 15698278907098927036 2303208 19 16988568975058999636 23466295 7 17823428282583079307 23522609 53 18044124309800694188 23559900 14 18339070609478371808 249057 3 18334290938222743525 3004659 81 17967244317359131788 3383291 50 18272086128559289679 397830 11 17703210919965698992 4073 2 18343304726515751282 44802255 64 17531516582740478551 469060 322 9871184020828612981 484985 159 18334862749189139987 497634 4 17240484745160433623 5104073 3 18272656774593147248 5326457 24 18263078834699015762 5364581 5 17845075428766675280 5372103 7 13109585350661385051 54039377 194 18187091679812040130 5486654 36 18334864943474394393 559249 180 18408884010448002037 58260988 114 17459208381671601377 59755656 520 17022912228498570561 7495541 125 18131347532123439792 9896288 288 18270691840229883217 9953998 17 18201434745104644720 999808 66 17676499366889254555 > 573.47 18 3.18 1.53 36.36 0.98 0.11 6.1 -0.21 -5.07 -0.51 -1.28 0.52 -1.25 > 1262.158 > 309.5 > 2 5 10 $$$$